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 2fl5_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYELKQPPSX VSVSPGQTAR ITcSGDVLPK KYAYWYQERS GQAPVLVVYE DATA SEQUENCE DSGRPSEIPE RFSGSSSGTK ATLTISGAQV EDEADYYcYS DISNYPLFGG DATA SEQUENCE GTKLSVGQPK AAPSVTLFPP SSEELQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DSSPIKAGVE TTTPSKQSXN NKYAASSYLS LTPEQWKSHR SYScQVTHEG DATA SEQUENCE XXSTVEKTVA PT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.694 174.600 0.156 0.000 1.055 1 S CA 0.000 58.233 58.200 0.055 0.000 1.107 1 S CB 0.000 63.218 63.200 0.031 0.000 0.593 2 Y N 0.453 120.738 120.300 -0.025 0.000 2.592 2 Y HA 0.660 5.210 4.550 0.000 0.000 0.334 2 Y C -1.996 173.898 175.900 -0.010 0.000 1.136 2 Y CA -0.531 57.557 58.100 -0.019 0.000 1.042 2 Y CB 1.730 40.173 38.460 -0.029 0.000 1.325 2 Y HN 0.880 nan 8.280 nan 0.000 0.457 3 E N 5.179 124.848 120.200 -0.885 0.000 2.234 3 E HA 0.385 4.735 4.350 0.000 0.000 0.266 3 E C -1.452 174.712 176.600 -0.727 0.000 0.877 3 E CA -0.880 55.141 56.400 -0.632 0.000 0.758 3 E CB 2.546 32.079 29.700 -0.278 0.000 1.170 3 E HN 0.627 nan 8.360 nan 0.000 0.415 4 L N 3.582 124.565 121.223 -0.399 0.000 2.328 4 L HA 0.239 4.579 4.340 0.000 0.000 0.280 4 L C 0.111 176.917 176.870 -0.107 0.000 1.111 4 L CA -0.275 54.434 54.840 -0.218 0.000 0.909 4 L CB -0.138 41.862 42.059 -0.099 0.000 1.277 4 L HN 0.209 nan 8.230 nan 0.000 0.433 5 K N 3.905 124.243 120.400 -0.103 0.000 2.378 5 K HA 0.153 4.473 4.320 0.000 0.000 0.288 5 K C -0.249 176.362 176.600 0.019 0.000 1.057 5 K CA 0.148 56.413 56.287 -0.038 0.000 0.971 5 K CB 0.650 33.127 32.500 -0.037 0.000 0.975 5 K HN 0.457 nan 8.250 nan 0.000 0.475 6 Q N 4.427 124.252 119.800 0.042 0.000 2.304 6 Q HA 0.263 4.603 4.340 0.000 0.000 0.270 6 Q C -2.498 173.540 176.000 0.063 0.000 1.035 6 Q CA -2.329 53.526 55.803 0.088 0.000 0.781 6 Q CB 1.882 30.693 28.738 0.122 0.000 1.261 6 Q HN 0.326 nan 8.270 nan 0.000 0.444 7 P HA -0.024 nan 4.420 nan 0.000 0.260 7 P C -2.194 175.114 177.300 0.013 0.000 1.185 7 P CA -0.633 62.481 63.100 0.023 0.000 0.763 7 P CB 0.728 32.436 31.700 0.015 0.000 0.776 8 P HA -0.163 nan 4.420 nan 0.000 0.216 8 P C 0.720 178.000 177.300 -0.033 0.000 1.153 8 P CA 1.378 64.468 63.100 -0.017 0.000 0.858 8 P CB 0.398 32.084 31.700 -0.024 0.000 0.789 12 S N 2.844 118.491 115.700 -0.088 0.000 2.548 12 S HA 1.009 5.479 4.470 0.000 0.000 0.286 12 S C -0.866 173.701 174.600 -0.054 0.000 1.098 12 S CA -0.488 57.669 58.200 -0.073 0.000 0.930 12 S CB 2.238 65.383 63.200 -0.092 0.000 1.070 12 S HN 1.987 nan 8.310 nan 0.000 0.480 13 V N -1.305 118.588 119.914 -0.035 0.000 3.147 13 V HA 0.797 4.917 4.120 0.000 0.000 0.306 13 V C -0.417 175.673 176.094 -0.007 0.000 1.209 13 V CA -0.929 61.351 62.300 -0.033 0.000 1.023 13 V CB 1.329 33.117 31.823 -0.059 0.000 1.059 13 V HN 0.925 nan 8.190 nan 0.000 0.435 14 S N 2.714 118.411 115.700 -0.006 0.000 2.565 14 S HA 0.545 5.015 4.470 0.000 0.000 0.274 14 S C -2.572 172.028 174.600 -0.000 0.000 1.309 14 S CA -0.794 57.411 58.200 0.008 0.000 1.043 14 S CB 0.772 63.975 63.200 0.006 0.000 0.939 14 S HN 0.815 nan 8.310 nan 0.000 0.504 15 P HA 0.089 nan 4.420 nan 0.000 0.260 15 P C 1.027 178.323 177.300 -0.006 0.000 1.172 15 P CA 1.294 64.398 63.100 0.007 0.000 0.760 15 P CB 0.013 31.724 31.700 0.018 0.000 0.773 16 G N 1.690 110.479 108.800 -0.017 0.000 2.268 16 G HA2 -0.217 3.743 3.960 0.000 0.000 0.240 16 G HA3 -0.217 3.743 3.960 0.000 0.000 0.240 16 G C 0.170 175.047 174.900 -0.039 0.000 1.010 16 G CA 0.280 45.365 45.100 -0.025 0.000 0.618 16 G HN 0.730 nan 8.290 nan 0.000 0.516 17 Q N 0.517 120.291 119.800 -0.044 0.000 2.169 17 Q HA 0.718 5.059 4.340 0.000 0.000 0.234 17 Q C -0.406 175.544 176.000 -0.083 0.000 0.980 17 Q CA -0.263 55.507 55.803 -0.055 0.000 0.941 17 Q CB 1.023 29.735 28.738 -0.045 0.000 1.199 17 Q HN 0.121 nan 8.270 nan 0.000 0.496 18 T N 0.729 115.228 114.554 -0.093 0.000 2.910 18 T HA 0.576 4.926 4.350 0.000 0.000 0.293 18 T C -0.641 173.976 174.700 -0.138 0.000 1.015 18 T CA -0.202 61.821 62.100 -0.127 0.000 1.094 18 T CB 1.085 69.881 68.868 -0.119 0.000 0.968 18 T HN 0.660 nan 8.240 nan 0.000 0.521 19 A N 3.170 125.877 122.820 -0.189 0.000 2.365 19 A HA 0.789 5.109 4.320 0.000 0.000 0.318 19 A C -0.425 177.014 177.584 -0.241 0.000 1.091 19 A CA -0.967 50.951 52.037 -0.199 0.000 0.763 19 A CB 1.106 19.973 19.000 -0.222 0.000 1.248 19 A HN 0.818 nan 8.150 nan 0.000 0.442 20 R N 1.606 121.980 120.500 -0.211 0.000 2.502 20 R HA 0.538 4.878 4.340 0.000 0.000 0.300 20 R C -1.570 174.598 176.300 -0.220 0.000 0.984 20 R CA -0.317 55.647 56.100 -0.226 0.000 0.882 20 R CB 1.812 32.018 30.300 -0.157 0.000 1.180 20 R HN 0.647 nan 8.270 nan 0.000 0.444 21 I N 2.851 123.230 120.570 -0.318 0.000 2.362 21 I HA 0.245 4.415 4.170 0.000 0.000 0.289 21 I C 0.717 176.751 176.117 -0.138 0.000 0.994 21 I CA -0.602 60.550 61.300 -0.245 0.000 1.158 21 I CB 1.999 39.779 38.000 -0.368 0.000 1.315 21 I HN 0.638 nan 8.210 nan 0.000 0.451 22 T N 1.405 115.991 114.554 0.053 0.000 2.862 22 T HA 0.452 4.802 4.350 0.000 0.000 0.276 22 T C -0.269 174.643 174.700 0.354 0.000 0.974 22 T CA -0.737 61.465 62.100 0.169 0.000 0.966 22 T CB 1.884 70.805 68.868 0.088 0.000 1.072 22 T HN 0.728 nan 8.240 nan 0.000 0.538 23 c N 2.232 121.014 118.600 0.304 0.000 3.280 23 c HA 0.576 5.146 4.570 0.000 0.000 0.334 23 c C 0.140 174.306 174.090 0.127 0.000 0.977 23 c CA -0.587 55.879 56.329 0.229 0.000 1.264 23 c CB -0.872 41.779 42.510 0.235 0.000 1.688 23 c HN 1.134 nan 8.230 nan 0.000 0.592 24 S N 2.583 118.330 115.700 0.079 0.000 2.572 24 S HA 0.699 5.169 4.470 0.000 0.000 0.279 24 S C 0.285 174.898 174.600 0.022 0.000 1.341 24 S CA 0.936 59.167 58.200 0.052 0.000 1.043 24 S CB 0.668 63.887 63.200 0.032 0.000 0.887 24 S HN 1.934 nan 8.310 nan 0.000 0.516 25 G N 3.205 112.046 108.800 0.068 0.000 2.717 25 G HA2 0.355 4.315 3.960 0.000 0.000 0.300 25 G HA3 0.355 4.315 3.960 0.000 0.000 0.300 25 G C -0.407 174.639 174.900 0.243 0.000 1.424 25 G CA -0.658 44.531 45.100 0.148 0.000 1.033 25 G HN 0.609 nan 8.290 nan 0.000 0.577 26 D N 0.636 121.262 120.400 0.376 0.000 2.123 26 D HA -0.117 4.523 4.640 0.000 0.000 0.196 26 D C 2.485 178.843 176.300 0.096 0.000 0.992 26 D CA 1.517 55.650 54.000 0.223 0.000 0.833 26 D CB 0.328 41.269 40.800 0.235 0.000 0.954 26 D HN 0.230 nan 8.370 nan 0.000 0.455 27 V N 0.542 120.466 119.914 0.016 0.000 3.649 27 V HA 0.011 4.131 4.120 0.000 0.000 0.275 27 V C 1.797 177.874 176.094 -0.029 0.000 1.281 27 V CA 0.176 62.404 62.300 -0.120 0.000 1.143 27 V CB 0.019 31.617 31.823 -0.375 0.000 0.892 27 V HN 0.146 nan 8.190 nan 0.000 0.441 28 L N 1.632 122.899 121.223 0.073 0.000 2.127 28 L HA -0.061 4.279 4.340 0.000 0.000 0.211 28 L C 0.287 177.162 176.870 0.009 0.000 1.089 28 L CA 2.256 57.135 54.840 0.065 0.000 0.757 28 L CB -1.322 40.799 42.059 0.103 0.000 0.899 28 L HN 0.341 nan 8.230 nan 0.000 0.434 29 P HA -0.156 nan 4.420 nan 0.000 0.226 29 P C 0.972 178.231 177.300 -0.069 0.000 1.153 29 P CA 1.341 64.424 63.100 -0.029 0.000 0.777 29 P CB 0.113 31.804 31.700 -0.015 0.000 0.794 30 K N -1.279 119.077 120.400 -0.073 0.000 2.367 30 K HA 0.138 4.458 4.320 0.000 0.000 0.195 30 K C 0.674 177.201 176.600 -0.122 0.000 1.060 30 K CA 0.223 56.453 56.287 -0.095 0.000 1.022 30 K CB 0.504 32.959 32.500 -0.075 0.000 0.894 30 K HN 0.023 nan 8.250 nan 0.000 0.540 31 K N 0.539 120.880 120.400 -0.099 0.000 2.267 31 K HA 0.298 4.618 4.320 0.000 0.000 0.246 31 K C -0.611 175.970 176.600 -0.032 0.000 0.954 31 K CA -0.822 55.431 56.287 -0.056 0.000 0.824 31 K CB 1.043 33.538 32.500 -0.009 0.000 1.167 31 K HN -0.177 nan 8.250 nan 0.000 0.431 32 Y N 0.221 120.600 120.300 0.131 0.000 2.299 32 Y HA 0.337 4.887 4.550 0.000 0.000 0.335 32 Y C 0.621 176.666 175.900 0.242 0.000 1.287 32 Y CA 0.045 58.249 58.100 0.173 0.000 1.424 32 Y CB 0.933 39.532 38.460 0.232 0.000 1.326 32 Y HN 0.599 nan 8.280 nan 0.000 0.567 33 A N 1.840 124.907 122.820 0.411 0.000 2.371 33 A HA 0.736 5.056 4.320 0.000 0.000 0.311 33 A C -1.903 175.853 177.584 0.286 0.000 1.068 33 A CA -0.559 51.670 52.037 0.321 0.000 0.744 33 A CB 0.527 19.628 19.000 0.169 0.000 1.239 33 A HN 0.592 nan 8.150 nan 0.000 0.435 34 Y N -0.581 119.751 120.300 0.053 0.000 2.587 34 Y HA 0.710 5.260 4.550 0.000 0.000 0.337 34 Y C -0.680 175.031 175.900 -0.315 0.000 1.065 34 Y CA -1.256 56.848 58.100 0.006 0.000 1.126 34 Y CB 1.599 40.125 38.460 0.109 0.000 1.279 34 Y HN 0.746 nan 8.280 nan 0.000 0.489 35 W N 0.706 122.082 121.300 0.126 0.000 2.883 35 W HA 0.618 5.279 4.660 0.000 0.000 0.335 35 W C -1.788 174.680 176.519 -0.085 0.000 1.083 35 W CA -0.737 56.713 57.345 0.175 0.000 1.233 35 W CB 1.314 30.881 29.460 0.178 0.000 1.412 35 W HN 0.244 nan 8.180 nan 0.000 0.490 36 Y N 1.420 122.082 120.300 0.603 0.000 2.425 36 Y HA 0.342 4.892 4.550 0.000 0.000 0.344 36 Y C -0.087 176.069 175.900 0.427 0.000 0.969 36 Y CA -1.352 57.010 58.100 0.436 0.000 1.052 36 Y CB 2.224 40.883 38.460 0.333 0.000 1.215 36 Y HN 0.303 nan 8.280 nan 0.000 0.451 37 Q N 3.407 123.428 119.800 0.369 0.000 2.325 37 Q HA 0.318 4.658 4.340 0.000 0.000 0.262 37 Q C -1.240 174.790 176.000 0.050 0.000 0.968 37 Q CA -0.607 55.227 55.803 0.051 0.000 0.877 37 Q CB 1.490 30.240 28.738 0.020 0.000 1.253 37 Q HN 0.851 nan 8.270 nan 0.000 0.448 38 E N 5.264 125.464 120.200 0.000 0.000 2.186 38 E HA 0.284 4.634 4.350 0.000 0.000 0.255 38 E C -0.951 175.641 176.600 -0.013 0.000 0.881 38 E CA -0.536 55.890 56.400 0.044 0.000 0.752 38 E CB 1.024 30.805 29.700 0.134 0.000 1.176 38 E HN 0.583 nan 8.360 nan 0.000 0.421 39 R N 1.897 122.390 120.500 -0.013 0.000 2.582 39 R HA 0.213 4.553 4.340 0.000 0.000 0.271 39 R C 0.023 176.331 176.300 0.013 0.000 1.078 39 R CA -0.382 55.713 56.100 -0.008 0.000 1.127 39 R CB 0.907 31.210 30.300 0.006 0.000 1.038 39 R HN 0.497 nan 8.270 nan 0.000 0.500 40 S N 1.030 116.743 115.700 0.021 0.000 2.702 40 S HA 0.005 4.475 4.470 0.000 0.000 0.314 40 S C 0.857 175.473 174.600 0.027 0.000 1.244 40 S CA 0.966 59.186 58.200 0.032 0.000 1.058 40 S CB 0.295 63.521 63.200 0.043 0.000 0.783 40 S HN 0.897 nan 8.310 nan 0.000 0.503 41 G N 3.086 111.901 108.800 0.026 0.000 2.371 41 G HA2 -0.213 3.747 3.960 0.000 0.000 0.299 41 G HA3 -0.213 3.747 3.960 0.000 0.000 0.299 41 G C -0.248 174.659 174.900 0.012 0.000 1.014 41 G CA 0.050 45.161 45.100 0.018 0.000 1.097 41 G HN 0.652 nan 8.290 nan 0.000 0.512 42 Q N -1.441 118.364 119.800 0.009 0.000 2.435 42 Q HA 0.624 4.964 4.340 0.000 0.000 0.282 42 Q C 0.049 176.049 176.000 -0.000 0.000 1.020 42 Q CA -0.303 55.504 55.803 0.006 0.000 0.820 42 Q CB 2.075 30.820 28.738 0.011 0.000 1.436 42 Q HN 0.993 nan 8.270 nan 0.000 0.395 43 A N 2.505 125.322 122.820 -0.004 0.000 2.483 43 A HA 0.476 4.796 4.320 0.000 0.000 0.238 43 A C -2.167 175.420 177.584 0.005 0.000 1.070 43 A CA -0.540 51.489 52.037 -0.014 0.000 0.770 43 A CB -0.485 18.508 19.000 -0.012 0.000 1.008 43 A HN 0.291 nan 8.150 nan 0.000 0.497 44 P HA 0.342 nan 4.420 nan 0.000 0.271 44 P C -0.882 176.498 177.300 0.134 0.000 1.233 44 P CA -0.144 62.993 63.100 0.062 0.000 0.789 44 P CB 0.546 32.231 31.700 -0.024 0.000 0.951 45 V N 1.496 121.546 119.914 0.227 0.000 2.760 45 V HA 0.214 4.334 4.120 0.000 0.000 0.309 45 V C -0.464 175.784 176.094 0.256 0.000 1.077 45 V CA -0.886 61.533 62.300 0.200 0.000 0.910 45 V CB 2.012 33.887 31.823 0.086 0.000 1.008 45 V HN 0.347 nan 8.190 nan 0.000 0.424 46 L N 5.947 127.278 121.223 0.180 0.000 2.361 46 L HA 0.366 4.706 4.340 0.000 0.000 0.278 46 L C 0.787 177.648 176.870 -0.016 0.000 1.113 46 L CA 0.762 55.586 54.840 -0.026 0.000 0.849 46 L CB 1.255 43.329 42.059 0.024 0.000 1.155 46 L HN 0.633 nan 8.230 nan 0.000 0.452 47 V N 3.295 123.202 119.914 -0.012 0.000 3.572 47 V HA 0.440 4.560 4.120 0.000 0.000 0.260 47 V C 0.290 176.441 176.094 0.095 0.000 1.324 47 V CA 0.257 62.575 62.300 0.029 0.000 1.068 47 V CB 0.430 32.300 31.823 0.079 0.000 0.837 47 V HN 0.403 nan 8.190 nan 0.000 0.450 48 V N 1.748 121.736 119.914 0.124 0.000 2.932 48 V HA 0.662 4.782 4.120 0.000 0.000 0.307 48 V C -1.151 174.942 176.094 -0.002 0.000 1.147 48 V CA -0.659 61.701 62.300 0.100 0.000 0.951 48 V CB 1.973 33.959 31.823 0.270 0.000 1.031 48 V HN 0.603 nan 8.190 nan 0.000 0.426 49 Y N -0.199 119.924 120.300 -0.296 0.000 2.562 49 Y HA 0.709 5.260 4.550 0.000 0.000 0.345 49 Y C 0.006 175.492 175.900 -0.689 0.000 1.045 49 Y CA -1.458 56.138 58.100 -0.841 0.000 1.028 49 Y CB 1.385 39.492 38.460 -0.588 0.000 1.297 49 Y HN 0.753 nan 8.280 nan 0.000 0.463 50 E N 3.274 122.939 120.200 -0.893 0.000 2.210 50 E HA -0.325 4.025 4.350 0.000 0.000 0.201 50 E C -0.422 176.107 176.600 -0.119 0.000 1.339 50 E CA 0.937 56.986 56.400 -0.585 0.000 0.699 50 E CB -1.223 27.976 29.700 -0.834 0.000 1.126 50 E HN 0.894 nan 8.360 nan 0.000 0.355 51 D N -1.884 118.532 120.400 0.027 0.000 4.082 51 D HA -0.309 4.331 4.640 0.000 0.000 0.219 51 D C 1.274 177.577 176.300 0.005 0.000 1.343 51 D CA 2.859 56.925 54.000 0.109 0.000 2.348 51 D CB -1.566 39.342 40.800 0.179 0.000 1.236 51 D HN 0.583 nan 8.370 nan 0.000 0.406 52 S N 0.193 115.823 115.700 -0.117 0.000 2.559 52 S HA 0.425 4.895 4.470 0.000 0.000 0.226 52 S C 1.163 175.567 174.600 -0.327 0.000 1.030 52 S CA 0.361 58.468 58.200 -0.156 0.000 0.956 52 S CB 0.882 64.031 63.200 -0.085 0.000 0.900 52 S HN 0.580 nan 8.310 nan 0.000 0.510 53 G N 1.408 109.789 108.800 -0.699 0.000 2.630 53 G HA2 0.389 4.349 3.960 0.000 0.000 0.236 53 G HA3 0.389 4.349 3.960 0.000 0.000 0.236 53 G C -0.448 174.009 174.900 -0.738 0.000 1.248 53 G CA -0.488 43.896 45.100 -1.194 0.000 0.844 53 G HN 0.456 nan 8.290 nan 0.000 0.588 54 R N 1.644 122.024 120.500 -0.201 0.000 2.512 54 R HA 0.303 4.643 4.340 0.000 0.000 0.291 54 R C -2.663 173.776 176.300 0.232 0.000 1.097 54 R CA -1.341 54.803 56.100 0.073 0.000 0.940 54 R CB 1.986 32.296 30.300 0.016 0.000 1.198 54 R HN 0.352 nan 8.270 nan 0.000 0.429 55 P HA -0.029 nan 4.420 nan 0.000 0.269 55 P C -0.071 177.264 177.300 0.058 0.000 1.217 55 P CA 0.036 63.202 63.100 0.111 0.000 0.783 55 P CB 0.665 32.397 31.700 0.053 0.000 0.898 56 S N -0.342 115.378 115.700 0.032 0.000 2.815 56 S HA 0.124 4.594 4.470 0.000 0.000 0.254 56 S C 0.389 174.994 174.600 0.008 0.000 1.197 56 S CA 0.055 58.268 58.200 0.022 0.000 1.216 56 S CB -0.930 62.279 63.200 0.016 0.000 0.871 56 S HN 0.506 nan 8.310 nan 0.000 0.473 57 E N -0.080 120.119 120.200 -0.001 0.000 2.673 57 E HA 0.224 4.574 4.350 0.000 0.000 0.215 57 E C -0.632 175.946 176.600 -0.037 0.000 0.935 57 E CA -0.379 56.013 56.400 -0.013 0.000 1.341 57 E CB 0.454 30.144 29.700 -0.017 0.000 1.277 57 E HN 0.434 nan 8.360 nan 0.000 0.667 58 I N 3.726 124.269 120.570 -0.045 0.000 2.312 58 I HA 0.266 4.437 4.170 0.000 0.000 0.291 58 I C -2.300 173.809 176.117 -0.013 0.000 1.031 58 I CA -2.731 58.503 61.300 -0.110 0.000 1.293 58 I CB -0.235 37.696 38.000 -0.115 0.000 1.403 58 I HN -0.245 nan 8.210 nan 0.000 0.484 59 P HA -0.029 nan 4.420 nan 0.000 0.266 59 P C 0.932 178.347 177.300 0.191 0.000 1.193 59 P CA 0.084 63.270 63.100 0.143 0.000 0.770 59 P CB 0.789 32.628 31.700 0.233 0.000 0.836 60 E N 2.417 122.689 120.200 0.120 0.000 2.333 60 E HA -0.232 4.118 4.350 0.000 0.000 0.198 60 E C 1.582 178.234 176.600 0.087 0.000 1.007 60 E CA 0.606 57.059 56.400 0.088 0.000 0.845 60 E CB 0.021 29.749 29.700 0.047 0.000 0.766 60 E HN 0.341 nan 8.360 nan 0.000 0.507 61 R N -0.559 120.005 120.500 0.107 0.000 2.285 61 R HA -0.044 4.296 4.340 0.000 0.000 0.213 61 R C -0.062 176.177 176.300 -0.101 0.000 1.068 61 R CA 0.433 56.526 56.100 -0.012 0.000 1.004 61 R CB -0.277 29.987 30.300 -0.060 0.000 0.873 61 R HN -0.034 nan 8.270 nan 0.000 0.467 62 F N 1.979 121.898 119.950 -0.052 0.000 2.377 62 F HA 0.224 4.751 4.527 0.000 0.000 0.360 62 F C 0.174 175.916 175.800 -0.097 0.000 1.147 62 F CA -0.530 57.422 58.000 -0.081 0.000 1.170 62 F CB 1.352 40.330 39.000 -0.036 0.000 1.339 62 F HN -0.061 nan 8.300 nan 0.000 0.552 63 S N 2.981 118.659 115.700 -0.038 0.000 2.438 63 S HA 0.680 5.150 4.470 0.000 0.000 0.316 63 S C 0.173 174.707 174.600 -0.110 0.000 1.084 63 S CA -0.593 57.571 58.200 -0.061 0.000 1.107 63 S CB 0.340 63.491 63.200 -0.080 0.000 0.981 63 S HN 0.728 nan 8.310 nan 0.000 0.466 64 G N 2.983 111.739 108.800 -0.075 0.000 2.377 64 G HA2 0.576 4.537 3.960 0.000 0.000 0.299 64 G HA3 0.576 4.537 3.960 0.000 0.000 0.299 64 G C -0.375 174.507 174.900 -0.030 0.000 1.150 64 G CA -0.338 44.722 45.100 -0.067 0.000 0.847 64 G HN 1.098 nan 8.290 nan 0.000 0.501 65 S N -0.472 115.235 115.700 0.011 0.000 2.656 65 S HA 0.864 5.334 4.470 0.000 0.000 0.273 65 S C -0.675 173.982 174.600 0.095 0.000 1.168 65 S CA -0.483 57.735 58.200 0.029 0.000 0.817 65 S CB 2.021 65.214 63.200 -0.012 0.000 1.146 65 S HN 1.467 nan 8.310 nan 0.000 0.475 66 S N -0.308 115.437 115.700 0.076 0.000 2.595 66 S HA 0.793 5.263 4.470 0.000 0.000 0.270 66 S C -1.837 172.796 174.600 0.055 0.000 1.145 66 S CA 0.056 58.313 58.200 0.094 0.000 0.825 66 S CB 1.184 64.459 63.200 0.126 0.000 1.107 66 S HN 1.894 nan 8.310 nan 0.000 0.461 67 S N 0.796 116.527 115.700 0.052 0.000 2.579 67 S HA 0.561 5.031 4.470 0.000 0.000 0.290 67 S C 0.558 175.176 174.600 0.031 0.000 1.123 67 S CA 0.802 59.020 58.200 0.030 0.000 0.894 67 S CB 0.341 63.554 63.200 0.022 0.000 1.095 67 S HN 2.538 nan 8.310 nan 0.000 0.450 68 G N 3.594 112.405 108.800 0.018 0.000 2.774 68 G HA2 -0.363 3.597 3.960 0.000 0.000 0.342 68 G HA3 -0.363 3.597 3.960 0.000 0.000 0.342 68 G C 0.762 175.680 174.900 0.030 0.000 1.185 68 G CA 1.855 46.965 45.100 0.018 0.000 0.956 68 G HN 2.082 nan 8.290 nan 0.000 0.561 69 T N -2.315 112.264 114.554 0.042 0.000 3.252 69 T HA 0.640 4.991 4.350 0.000 0.000 0.286 69 T C 0.122 174.865 174.700 0.072 0.000 1.013 69 T CA 0.743 62.879 62.100 0.059 0.000 0.914 69 T CB 0.557 69.460 68.868 0.057 0.000 1.131 69 T HN 0.586 nan 8.240 nan 0.000 0.529 70 K N 1.150 121.596 120.400 0.077 0.000 2.601 70 K HA 0.705 5.025 4.320 0.000 0.000 0.249 70 K C -1.225 175.457 176.600 0.135 0.000 0.966 70 K CA -0.544 55.803 56.287 0.100 0.000 0.827 70 K CB 2.093 34.639 32.500 0.076 0.000 1.178 70 K HN 0.309 nan 8.250 nan 0.000 0.437 71 A N 2.208 125.153 122.820 0.209 0.000 2.303 71 A HA 0.697 5.017 4.320 0.000 0.000 0.317 71 A C -0.704 177.122 177.584 0.402 0.000 1.149 71 A CA -0.330 51.897 52.037 0.317 0.000 0.822 71 A CB 1.178 20.407 19.000 0.381 0.000 1.131 71 A HN 0.568 nan 8.150 nan 0.000 0.493 72 T N 2.212 116.933 114.554 0.277 0.000 3.011 72 T HA 0.406 4.756 4.350 0.000 0.000 0.303 72 T C -1.012 173.489 174.700 -0.333 0.000 0.997 72 T CA -0.257 61.846 62.100 0.005 0.000 1.007 72 T CB 0.984 69.828 68.868 -0.039 0.000 1.017 72 T HN 0.682 nan 8.240 nan 0.000 0.443 73 L N 3.996 124.651 121.223 -0.946 0.000 2.255 73 L HA 0.586 4.926 4.340 0.000 0.000 0.289 73 L C -0.238 176.235 176.870 -0.662 0.000 1.046 73 L CA 0.322 54.500 54.840 -1.103 0.000 0.816 73 L CB 0.487 41.401 42.059 -1.908 0.000 1.197 73 L HN 0.568 nan 8.230 nan 0.000 0.427 74 T N 6.852 121.147 114.554 -0.432 0.000 2.749 74 T HA 0.540 4.890 4.350 0.000 0.000 0.287 74 T C 0.074 174.545 174.700 -0.382 0.000 0.970 74 T CA -0.002 61.891 62.100 -0.346 0.000 0.980 74 T CB 0.542 69.272 68.868 -0.231 0.000 0.924 74 T HN 0.450 nan 8.240 nan 0.000 0.456 75 I N 2.948 123.250 120.570 -0.447 0.000 2.390 75 I HA 0.272 4.442 4.170 0.000 0.000 0.283 75 I C 0.378 176.257 176.117 -0.396 0.000 1.016 75 I CA -0.495 60.453 61.300 -0.586 0.000 1.151 75 I CB 1.307 38.848 38.000 -0.765 0.000 1.293 75 I HN 0.524 nan 8.210 nan 0.000 0.458 76 S N 3.556 119.062 115.700 -0.322 0.000 2.616 76 S HA 0.481 4.951 4.470 0.000 0.000 0.277 76 S C 0.882 175.376 174.600 -0.176 0.000 1.234 76 S CA 0.000 58.078 58.200 -0.203 0.000 1.028 76 S CB 1.514 64.628 63.200 -0.144 0.000 0.988 76 S HN 1.021 nan 8.310 nan 0.000 0.522 77 G N 1.259 109.988 108.800 -0.118 0.000 2.366 77 G HA2 -0.091 3.869 3.960 0.000 0.000 0.299 77 G HA3 -0.091 3.869 3.960 0.000 0.000 0.299 77 G C 0.264 175.113 174.900 -0.085 0.000 1.020 77 G CA -0.068 44.983 45.100 -0.081 0.000 1.026 77 G HN 1.262 nan 8.290 nan 0.000 0.512 78 A N -0.318 122.438 122.820 -0.106 0.000 2.608 78 A HA 0.378 4.698 4.320 0.000 0.000 0.239 78 A C 0.796 178.362 177.584 -0.029 0.000 1.018 78 A CA 0.906 52.888 52.037 -0.090 0.000 0.766 78 A CB 0.260 19.214 19.000 -0.077 0.000 0.928 78 A HN 0.664 nan 8.150 nan 0.000 0.512 79 Q N 1.524 121.327 119.800 0.004 0.000 2.359 79 Q HA 0.370 4.710 4.340 0.000 0.000 0.275 79 Q C 1.107 177.144 176.000 0.061 0.000 1.082 79 Q CA -0.846 54.983 55.803 0.042 0.000 0.849 79 Q CB 1.476 30.257 28.738 0.071 0.000 1.377 79 Q HN 0.454 nan 8.270 nan 0.000 0.452 80 V N 1.027 120.978 119.914 0.061 0.000 2.594 80 V HA -0.247 3.873 4.120 0.000 0.000 0.253 80 V C 2.108 178.251 176.094 0.082 0.000 1.069 80 V CA 2.321 64.662 62.300 0.069 0.000 1.082 80 V CB -0.573 31.288 31.823 0.062 0.000 0.680 80 V HN 0.783 nan 8.190 nan 0.000 0.469 81 E N -0.312 119.943 120.200 0.092 0.000 2.371 81 E HA -0.177 4.173 4.350 0.000 0.000 0.194 81 E C 0.897 177.585 176.600 0.146 0.000 1.012 81 E CA 1.009 57.472 56.400 0.104 0.000 0.860 81 E CB -0.242 29.519 29.700 0.101 0.000 0.811 81 E HN 0.529 nan 8.360 nan 0.000 0.502 82 D N 1.749 122.257 120.400 0.180 0.000 2.363 82 D HA -0.062 4.578 4.640 0.000 0.000 0.226 82 D C 0.100 176.548 176.300 0.247 0.000 1.020 82 D CA 0.386 54.556 54.000 0.284 0.000 0.892 82 D CB -0.118 40.825 40.800 0.238 0.000 0.900 82 D HN 0.398 nan 8.370 nan 0.000 0.531 83 E N 0.888 121.175 120.200 0.145 0.000 2.081 83 E HA 0.324 4.674 4.350 0.000 0.000 0.270 83 E C -0.654 175.977 176.600 0.052 0.000 1.180 83 E CA -0.319 56.143 56.400 0.104 0.000 0.926 83 E CB 0.112 29.857 29.700 0.075 0.000 1.035 83 E HN 0.111 nan 8.360 nan 0.000 0.418 84 A N 4.422 127.246 122.820 0.007 0.000 2.511 84 A HA 0.282 4.602 4.320 0.000 0.000 0.293 84 A C -1.445 176.001 177.584 -0.231 0.000 1.098 84 A CA -0.959 51.003 52.037 -0.125 0.000 0.643 84 A CB 1.019 19.904 19.000 -0.192 0.000 1.302 84 A HN 0.574 nan 8.150 nan 0.000 0.446 85 D N 0.319 120.593 120.400 -0.209 0.000 2.304 85 D HA 0.498 5.138 4.640 0.000 0.000 0.250 85 D C -1.363 174.749 176.300 -0.312 0.000 1.107 85 D CA 1.110 54.990 54.000 -0.200 0.000 0.885 85 D CB 0.722 41.449 40.800 -0.121 0.000 1.192 85 D HN 0.354 nan 8.370 nan 0.000 0.436 86 Y N 1.177 121.445 120.300 -0.053 0.000 2.376 86 Y HA 0.320 4.870 4.550 0.000 0.000 0.340 86 Y C -0.522 175.438 175.900 0.101 0.000 0.965 86 Y CA -0.834 57.377 58.100 0.186 0.000 1.078 86 Y CB 1.308 39.937 38.460 0.282 0.000 1.193 86 Y HN 0.241 nan 8.280 nan 0.000 0.452 87 Y N 1.635 122.267 120.300 0.553 0.000 2.409 87 Y HA 0.559 5.109 4.550 0.000 0.000 0.343 87 Y C 0.094 176.173 175.900 0.298 0.000 0.973 87 Y CA -1.414 56.922 58.100 0.394 0.000 1.064 87 Y CB 1.361 39.994 38.460 0.289 0.000 1.207 87 Y HN 0.725 nan 8.280 nan 0.000 0.452 88 c N 1.272 119.906 118.600 0.056 0.000 2.351 88 c HA 0.801 5.372 4.570 0.000 0.000 0.359 88 c C -0.759 173.407 174.090 0.127 0.000 1.193 88 c CA -1.130 54.921 56.329 -0.462 0.000 2.270 88 c CB 0.436 42.291 42.510 -1.092 0.000 2.369 88 c HN 0.836 nan 8.230 nan 0.000 0.553 89 Y N 0.657 120.941 120.300 -0.028 0.000 2.553 89 Y HA 0.716 5.267 4.550 0.000 0.000 0.347 89 Y C -0.070 175.796 175.900 -0.056 0.000 1.019 89 Y CA 0.340 58.382 58.100 -0.096 0.000 1.032 89 Y CB 1.831 40.254 38.460 -0.060 0.000 1.284 89 Y HN 1.160 nan 8.280 nan 0.000 0.466 90 S N 1.907 117.015 115.700 -0.987 0.000 3.856 90 S HA 0.502 4.972 4.470 0.000 0.000 0.290 90 S C -2.376 171.807 174.600 -0.694 0.000 1.095 90 S CA 0.058 57.942 58.200 -0.527 0.000 1.307 90 S CB 0.293 63.436 63.200 -0.094 0.000 1.721 90 S HN 1.069 nan 8.310 nan 0.000 0.462 91 D N 0.269 120.507 120.400 -0.269 0.000 2.808 91 D HA 0.280 4.920 4.640 0.000 0.000 0.294 91 D C -0.326 175.880 176.300 -0.158 0.000 1.278 91 D CA -0.541 53.340 54.000 -0.199 0.000 0.756 91 D CB 0.221 40.912 40.800 -0.182 0.000 1.271 91 D HN 0.748 nan 8.370 nan 0.000 0.425 92 I N -1.197 119.289 120.570 -0.139 0.000 3.437 92 I HA 0.186 4.356 4.170 0.000 0.000 0.274 92 I C 1.683 177.668 176.117 -0.219 0.000 1.215 92 I CA -0.377 60.761 61.300 -0.271 0.000 1.215 92 I CB 0.234 38.171 38.000 -0.106 0.000 1.441 92 I HN 0.460 nan 8.210 nan 0.000 0.677 93 S N 0.259 115.820 115.700 -0.231 0.000 2.660 93 S HA -0.011 4.459 4.470 0.000 0.000 0.228 93 S C 0.585 175.148 174.600 -0.062 0.000 0.966 93 S CA 0.588 58.702 58.200 -0.144 0.000 0.940 93 S CB -0.996 62.121 63.200 -0.138 0.000 0.773 93 S HN 0.913 nan 8.310 nan 0.000 0.535 94 N N -0.973 117.717 118.700 -0.016 0.000 2.297 94 N HA 0.195 4.936 4.740 0.000 0.000 0.247 94 N C -0.848 174.706 175.510 0.073 0.000 1.138 94 N CA -0.164 52.912 53.050 0.044 0.000 0.813 94 N CB 0.219 38.761 38.487 0.091 0.000 1.496 94 N HN 0.364 nan 8.380 nan 0.000 0.480 95 Y N -0.137 120.124 120.300 -0.066 0.000 2.052 95 Y HA 0.013 4.563 4.550 0.000 0.000 0.314 95 Y C -2.866 172.964 175.900 -0.117 0.000 1.368 95 Y CA -1.549 56.512 58.100 -0.065 0.000 1.830 95 Y CB -0.385 38.048 38.460 -0.044 0.000 1.178 95 Y HN -0.070 nan 8.280 nan 0.000 0.440 96 P HA 0.305 nan 4.420 nan 0.000 0.267 96 P C -0.588 176.542 177.300 -0.283 0.000 1.200 96 P CA 0.311 63.263 63.100 -0.247 0.000 0.772 96 P CB 1.282 32.920 31.700 -0.103 0.000 0.855 97 L N 1.995 122.867 121.223 -0.584 0.000 2.230 97 L HA 0.642 4.982 4.340 0.000 0.000 0.255 97 L C -0.383 176.096 176.870 -0.650 0.000 1.039 97 L CA -0.681 53.929 54.840 -0.383 0.000 0.846 97 L CB 1.065 43.029 42.059 -0.158 0.000 1.419 97 L HN 0.213 nan 8.230 nan 0.000 0.435 98 F N -0.849 119.069 119.950 -0.053 0.000 2.628 98 F HA 0.613 5.140 4.527 0.000 0.000 0.309 98 F C 0.485 176.308 175.800 0.038 0.000 1.108 98 F CA -0.881 57.128 58.000 0.015 0.000 0.971 98 F CB 1.837 40.841 39.000 0.007 0.000 1.279 98 F HN 0.390 nan 8.300 nan 0.000 0.441 99 G N 0.467 109.467 108.800 0.334 0.000 2.562 99 G HA2 0.412 4.372 3.960 0.000 0.000 0.275 99 G HA3 0.412 4.372 3.960 0.000 0.000 0.275 99 G C 0.988 176.054 174.900 0.276 0.000 1.196 99 G CA -0.129 45.093 45.100 0.204 0.000 0.908 99 G HN 0.963 nan 8.290 nan 0.000 0.524 100 G N -0.801 108.096 108.800 0.161 0.000 2.469 100 G HA2 0.379 4.340 3.960 0.000 0.000 0.220 100 G HA3 0.379 4.340 3.960 0.000 0.000 0.220 100 G C 1.050 176.047 174.900 0.162 0.000 1.136 100 G CA 1.194 46.385 45.100 0.151 0.000 0.759 100 G HN 2.090 nan 8.290 nan 0.000 0.562 101 G N -2.958 105.865 108.800 0.039 0.000 2.515 101 G HA2 0.346 4.306 3.960 0.000 0.000 0.686 101 G HA3 0.346 4.306 3.960 0.000 0.000 0.686 101 G C -0.739 174.056 174.900 -0.175 0.000 1.274 101 G CA -0.316 44.545 45.100 -0.397 0.000 0.874 101 G HN 0.752 nan 8.290 nan 0.000 0.631 102 T N 0.401 114.852 114.554 -0.171 0.000 2.933 102 T HA 0.612 4.962 4.350 0.000 0.000 0.305 102 T C -0.495 174.205 174.700 0.000 0.000 1.092 102 T CA -0.654 61.438 62.100 -0.013 0.000 1.008 102 T CB 2.009 70.936 68.868 0.099 0.000 1.102 102 T HN 0.749 nan 8.240 nan 0.000 0.469 103 K N 2.489 122.886 120.400 -0.006 0.000 2.213 103 K HA 0.644 4.964 4.320 0.000 0.000 0.270 103 K C -1.347 175.269 176.600 0.027 0.000 1.002 103 K CA -0.905 55.381 56.287 -0.002 0.000 0.868 103 K CB 0.610 33.086 32.500 -0.040 0.000 1.093 103 K HN 0.398 nan 8.250 nan 0.000 0.454 104 L N 3.588 124.867 121.223 0.092 0.000 2.287 104 L HA 0.530 4.870 4.340 0.000 0.000 0.287 104 L C -0.989 175.902 176.870 0.035 0.000 1.022 104 L CA 0.437 55.336 54.840 0.099 0.000 0.814 104 L CB 1.362 43.593 42.059 0.285 0.000 1.217 104 L HN 0.748 nan 8.230 nan 0.000 0.420 105 S N 3.178 118.865 115.700 -0.022 0.000 2.689 105 S HA 0.774 5.244 4.470 0.000 0.000 0.306 105 S C 0.308 174.906 174.600 -0.004 0.000 1.104 105 S CA -0.228 57.943 58.200 -0.048 0.000 0.973 105 S CB 1.931 65.033 63.200 -0.164 0.000 1.121 105 S HN 0.551 nan 8.310 nan 0.000 0.523 106 V N -1.328 118.608 119.914 0.036 0.000 4.822 106 V HA 0.862 4.982 4.120 0.000 0.000 0.163 106 V C 0.521 176.693 176.094 0.131 0.000 0.972 106 V CA 0.266 62.609 62.300 0.072 0.000 1.430 106 V CB -0.557 31.311 31.823 0.074 0.000 2.168 106 V HN 0.945 nan 8.190 nan 0.000 0.434 107 G N -0.415 108.488 108.800 0.172 0.000 2.638 107 G HA2 0.695 4.655 3.960 0.000 0.000 0.302 107 G HA3 0.695 4.655 3.960 0.000 0.000 0.302 107 G C -1.482 173.502 174.900 0.140 0.000 1.365 107 G CA -0.293 44.913 45.100 0.175 0.000 0.987 107 G HN 0.750 nan 8.290 nan 0.000 0.495 108 Q N 0.117 119.938 119.800 0.034 0.000 3.012 108 Q HA 0.153 4.493 4.340 0.000 0.000 0.285 108 Q C -2.920 172.950 176.000 -0.217 0.000 0.922 108 Q CA -0.968 54.707 55.803 -0.213 0.000 0.813 108 Q CB 1.899 30.274 28.738 -0.605 0.000 1.779 108 Q HN 0.546 nan 8.270 nan 0.000 0.500 109 P HA 0.022 nan 4.420 nan 0.000 0.264 109 P C -1.026 176.239 177.300 -0.058 0.000 1.193 109 P CA 0.247 63.289 63.100 -0.097 0.000 0.763 109 P CB 0.475 32.126 31.700 -0.081 0.000 0.810 110 K N 2.284 122.748 120.400 0.106 0.000 2.355 110 K HA 0.462 4.782 4.320 0.000 0.000 0.270 110 K C -0.662 176.063 176.600 0.207 0.000 1.003 110 K CA -0.378 56.064 56.287 0.259 0.000 0.957 110 K CB 0.277 32.903 32.500 0.211 0.000 0.939 110 K HN 0.598 nan 8.250 nan 0.000 0.482 111 A N 2.276 125.271 122.820 0.291 0.000 2.488 111 A HA 0.632 4.952 4.320 0.000 0.000 0.298 111 A C -1.217 176.455 177.584 0.147 0.000 1.044 111 A CA -0.722 51.428 52.037 0.189 0.000 0.693 111 A CB 1.537 20.631 19.000 0.157 0.000 1.272 111 A HN 0.825 nan 8.150 nan 0.000 0.402 112 A N 3.269 126.135 122.820 0.076 0.000 2.322 112 A HA 0.773 5.093 4.320 0.000 0.000 0.269 112 A C -2.261 175.296 177.584 -0.045 0.000 1.094 112 A CA -1.409 50.624 52.037 -0.007 0.000 0.807 112 A CB -0.180 18.836 19.000 0.026 0.000 1.047 112 A HN 0.613 nan 8.150 nan 0.000 0.487 113 P HA 0.180 nan 4.420 nan 0.000 0.278 113 P C -0.560 176.728 177.300 -0.020 0.000 1.238 113 P CA -0.154 62.919 63.100 -0.046 0.000 0.794 113 P CB 1.096 32.640 31.700 -0.260 0.000 0.955 114 S N 1.452 117.171 115.700 0.031 0.000 2.415 114 S HA 0.286 4.756 4.470 0.000 0.000 0.313 114 S C 0.066 174.653 174.600 -0.022 0.000 1.067 114 S CA -0.523 57.679 58.200 0.003 0.000 1.099 114 S CB -0.025 63.189 63.200 0.023 0.000 0.991 114 S HN 0.179 nan 8.310 nan 0.000 0.491 115 V N 4.434 124.308 119.914 -0.066 0.000 2.394 115 V HA 0.503 4.623 4.120 0.000 0.000 0.282 115 V C 0.257 176.273 176.094 -0.131 0.000 1.031 115 V CA -0.406 61.831 62.300 -0.106 0.000 0.881 115 V CB 1.577 33.316 31.823 -0.139 0.000 0.982 115 V HN 0.755 nan 8.190 nan 0.000 0.451 116 T N 6.062 120.516 114.554 -0.166 0.000 2.861 116 T HA 0.646 4.996 4.350 0.000 0.000 0.287 116 T C -1.009 173.473 174.700 -0.362 0.000 1.003 116 T CA -0.405 61.525 62.100 -0.283 0.000 0.977 116 T CB 1.769 70.443 68.868 -0.323 0.000 0.996 116 T HN 0.389 nan 8.240 nan 0.000 0.448 117 L N 3.263 124.234 121.223 -0.420 0.000 2.362 117 L HA 0.790 5.130 4.340 0.000 0.000 0.275 117 L C -1.881 174.762 176.870 -0.378 0.000 0.998 117 L CA -0.741 53.931 54.840 -0.280 0.000 0.820 117 L CB 0.827 42.825 42.059 -0.102 0.000 1.270 117 L HN 0.534 nan 8.230 nan 0.000 0.415 118 F N 5.711 125.693 119.950 0.053 0.000 2.508 118 F HA 0.738 5.265 4.527 0.000 0.000 0.325 118 F C -2.060 173.722 175.800 -0.030 0.000 1.090 118 F CA -1.806 56.206 58.000 0.021 0.000 0.945 118 F CB 1.663 40.667 39.000 0.008 0.000 1.156 118 F HN 0.397 nan 8.300 nan 0.000 0.463 119 P HA 0.372 nan 4.420 nan 0.000 0.280 119 P C -2.863 174.271 177.300 -0.276 0.000 1.272 119 P CA -2.149 60.861 63.100 -0.150 0.000 0.819 119 P CB 0.858 32.603 31.700 0.075 0.000 1.122 120 P HA 0.076 nan 4.420 nan 0.000 0.271 120 P C 0.002 177.166 177.300 -0.226 0.000 1.216 120 P CA 0.178 62.999 63.100 -0.465 0.000 0.776 120 P CB 0.122 31.385 31.700 -0.728 0.000 0.881 121 S N 0.631 116.249 115.700 -0.136 0.000 2.548 121 S HA 0.083 4.553 4.470 0.000 0.000 0.277 121 S C 1.519 176.100 174.600 -0.032 0.000 1.315 121 S CA 0.050 58.213 58.200 -0.062 0.000 1.050 121 S CB 0.535 63.695 63.200 -0.068 0.000 0.918 121 S HN 0.523 nan 8.310 nan 0.000 0.497 122 S N 1.498 117.209 115.700 0.017 0.000 2.392 122 S HA -0.295 4.175 4.470 0.000 0.000 0.232 122 S C 1.522 176.131 174.600 0.014 0.000 1.041 122 S CA 1.497 59.721 58.200 0.041 0.000 1.026 122 S CB -0.768 62.463 63.200 0.051 0.000 0.845 122 S HN 0.862 nan 8.310 nan 0.000 0.465 123 E N 1.236 121.433 120.200 -0.005 0.000 2.038 123 E HA -0.226 4.124 4.350 0.000 0.000 0.195 123 E C 2.238 178.823 176.600 -0.025 0.000 1.000 123 E CA 1.460 57.851 56.400 -0.014 0.000 0.803 123 E CB -0.298 29.388 29.700 -0.023 0.000 0.750 123 E HN 0.820 nan 8.360 nan 0.000 0.448 124 E N 0.183 120.356 120.200 -0.045 0.000 2.204 124 E HA -0.200 4.150 4.350 0.000 0.000 0.195 124 E C 2.131 178.704 176.600 -0.046 0.000 0.990 124 E CA 0.635 57.000 56.400 -0.057 0.000 0.821 124 E CB -0.030 29.617 29.700 -0.088 0.000 0.750 124 E HN 0.318 nan 8.360 nan 0.000 0.477 125 L N 0.617 121.822 121.223 -0.030 0.000 2.093 125 L HA -0.182 4.158 4.340 0.000 0.000 0.208 125 L C 2.643 179.519 176.870 0.010 0.000 1.085 125 L CA 0.806 55.647 54.840 0.001 0.000 0.755 125 L CB -0.313 41.775 42.059 0.048 0.000 0.904 125 L HN 0.158 nan 8.230 nan 0.000 0.435 126 Q N -0.178 119.626 119.800 0.007 0.000 2.368 126 Q HA -0.124 4.216 4.340 0.000 0.000 0.210 126 Q C 1.904 177.903 176.000 -0.002 0.000 0.982 126 Q CA 1.342 57.148 55.803 0.006 0.000 0.884 126 Q CB -0.189 28.551 28.738 0.004 0.000 0.933 126 Q HN 0.503 nan 8.270 nan 0.000 0.460 127 A N 0.356 123.169 122.820 -0.012 0.000 2.337 127 A HA 0.061 4.381 4.320 0.000 0.000 0.227 127 A C 0.459 178.034 177.584 -0.016 0.000 1.259 127 A CA 0.220 52.246 52.037 -0.018 0.000 0.870 127 A CB -0.440 18.542 19.000 -0.029 0.000 0.927 127 A HN 0.479 nan 8.150 nan 0.000 0.497 128 N N -0.923 117.773 118.700 -0.007 0.000 2.725 128 N HA -0.172 4.568 4.740 0.000 0.000 0.251 128 N C -0.712 174.789 175.510 -0.014 0.000 1.031 128 N CA 1.439 54.488 53.050 -0.002 0.000 0.720 128 N CB -1.009 37.477 38.487 -0.000 0.000 0.930 128 N HN 0.659 nan 8.380 nan 0.000 0.543 129 K N -0.706 119.678 120.400 -0.027 0.000 2.551 129 K HA 0.805 5.125 4.320 0.000 0.000 0.269 129 K C -1.483 175.070 176.600 -0.080 0.000 0.949 129 K CA -0.413 55.843 56.287 -0.052 0.000 0.849 129 K CB 1.966 34.428 32.500 -0.063 0.000 1.411 129 K HN 0.120 nan 8.250 nan 0.000 0.432 130 A N 1.115 123.865 122.820 -0.117 0.000 2.422 130 A HA 0.771 5.091 4.320 0.000 0.000 0.302 130 A C -1.180 176.258 177.584 -0.243 0.000 1.041 130 A CA -0.572 51.338 52.037 -0.211 0.000 0.708 130 A CB 1.836 20.706 19.000 -0.217 0.000 1.257 130 A HN 0.459 nan 8.150 nan 0.000 0.414 131 T N 2.365 116.749 114.554 -0.283 0.000 3.011 131 T HA 0.491 4.841 4.350 0.000 0.000 0.303 131 T C -1.153 173.400 174.700 -0.244 0.000 0.997 131 T CA -0.236 61.729 62.100 -0.225 0.000 1.007 131 T CB 0.722 69.517 68.868 -0.122 0.000 1.017 131 T HN 0.416 nan 8.240 nan 0.000 0.443 132 L N 3.503 124.557 121.223 -0.283 0.000 2.275 132 L HA 0.627 4.967 4.340 0.000 0.000 0.288 132 L C -0.243 176.646 176.870 0.032 0.000 1.046 132 L CA -0.493 54.231 54.840 -0.194 0.000 0.805 132 L CB 1.498 43.380 42.059 -0.295 0.000 1.193 132 L HN 0.392 nan 8.230 nan 0.000 0.426 133 V N 2.105 122.132 119.914 0.189 0.000 2.417 133 V HA 0.334 4.454 4.120 0.000 0.000 0.291 133 V C -0.462 175.767 176.094 0.225 0.000 1.024 133 V CA -0.593 61.822 62.300 0.193 0.000 0.861 133 V CB 1.694 33.667 31.823 0.250 0.000 0.985 133 V HN 0.859 nan 8.190 nan 0.000 0.436 134 c N 7.454 126.131 118.600 0.128 0.000 2.294 134 c HA 0.579 5.149 4.570 0.000 0.000 0.319 134 c C -0.152 173.898 174.090 -0.067 0.000 1.164 134 c CA -0.654 55.680 56.329 0.008 0.000 1.497 134 c CB -0.985 41.467 42.510 -0.097 0.000 2.061 134 c HN 0.835 nan 8.230 nan 0.000 0.438 135 L N 7.095 128.294 121.223 -0.040 0.000 2.265 135 L HA 0.515 4.855 4.340 0.000 0.000 0.288 135 L C -0.196 176.667 176.870 -0.011 0.000 1.058 135 L CA -0.097 54.742 54.840 -0.002 0.000 0.809 135 L CB 0.857 42.960 42.059 0.074 0.000 1.179 135 L HN 0.529 nan 8.230 nan 0.000 0.429 136 I N 2.600 123.189 120.570 0.030 0.000 2.330 136 I HA 0.317 4.487 4.170 0.000 0.000 0.289 136 I C 0.170 176.433 176.117 0.243 0.000 1.001 136 I CA 0.116 61.455 61.300 0.064 0.000 1.193 136 I CB 1.690 39.670 38.000 -0.033 0.000 1.345 136 I HN 0.505 nan 8.210 nan 0.000 0.461 137 S N 3.616 119.437 115.700 0.202 0.000 2.599 137 S HA 0.348 4.818 4.470 0.000 0.000 0.294 137 S C -0.489 174.223 174.600 0.186 0.000 1.094 137 S CA -0.459 57.853 58.200 0.185 0.000 0.931 137 S CB 1.021 64.273 63.200 0.087 0.000 1.093 137 S HN 0.771 nan 8.310 nan 0.000 0.488 138 D N 1.338 121.775 120.400 0.061 0.000 2.689 138 D HA -0.177 4.463 4.640 0.000 0.000 0.237 138 D C -0.538 175.807 176.300 0.076 0.000 1.148 138 D CA 1.155 55.169 54.000 0.023 0.000 0.656 138 D CB -1.650 39.171 40.800 0.035 0.000 1.050 138 D HN 0.380 nan 8.370 nan 0.000 0.426 139 F N -1.147 118.815 119.950 0.020 0.000 2.507 139 F HA 0.758 5.285 4.527 0.000 0.000 0.327 139 F C -0.562 175.325 175.800 0.146 0.000 1.068 139 F CA -1.421 56.527 58.000 -0.086 0.000 0.965 139 F CB 1.355 40.101 39.000 -0.423 0.000 1.192 139 F HN -0.095 nan 8.300 nan 0.000 0.476 140 Y N 2.585 123.021 120.300 0.227 0.000 2.482 140 Y HA 0.498 5.048 4.550 0.000 0.000 0.334 140 Y C -2.866 173.262 175.900 0.380 0.000 1.091 140 Y CA -2.419 55.828 58.100 0.245 0.000 1.027 140 Y CB 2.588 41.138 38.460 0.150 0.000 1.306 140 Y HN 0.534 nan 8.280 nan 0.000 0.446 141 P HA 0.149 nan 4.420 nan 0.000 0.274 141 P C -0.064 176.897 177.300 -0.566 0.000 1.246 141 P CA -0.120 62.335 63.100 -1.075 0.000 0.795 141 P CB 0.849 32.120 31.700 -0.715 0.000 1.006 142 G N 0.104 108.171 108.800 -1.221 0.000 2.843 142 G HA2 0.386 4.346 3.960 0.000 0.000 0.275 142 G HA3 0.386 4.346 3.960 0.000 0.000 0.275 142 G C -0.039 174.677 174.900 -0.307 0.000 0.709 142 G CA 0.066 44.400 45.100 -1.278 0.000 2.089 142 G HN 0.703 nan 8.290 nan 0.000 0.571 143 A N 1.063 123.943 122.820 0.099 0.000 2.513 143 A HA 0.626 4.946 4.320 0.000 0.000 0.285 143 A C -0.460 177.134 177.584 0.017 0.000 1.047 143 A CA -0.288 51.765 52.037 0.027 0.000 0.864 143 A CB 0.901 19.844 19.000 -0.096 0.000 1.373 143 A HN 1.405 nan 8.150 nan 0.000 0.403 144 V N -0.951 118.918 119.914 -0.074 0.000 3.126 144 V HA 0.983 5.103 4.120 0.000 0.000 0.314 144 V C -0.221 175.798 176.094 -0.126 0.000 1.138 144 V CA -0.759 61.424 62.300 -0.196 0.000 1.034 144 V CB 1.720 33.232 31.823 -0.517 0.000 1.075 144 V HN 0.783 nan 8.190 nan 0.000 0.442 145 T N 1.192 115.667 114.554 -0.131 0.000 2.879 145 T HA 0.667 5.017 4.350 0.000 0.000 0.290 145 T C -0.964 173.663 174.700 -0.121 0.000 0.993 145 T CA -0.290 61.755 62.100 -0.092 0.000 0.975 145 T CB 1.521 70.346 68.868 -0.072 0.000 0.981 145 T HN 0.751 nan 8.240 nan 0.000 0.439 146 V N 2.823 122.677 119.914 -0.100 0.000 2.409 146 V HA 0.866 4.986 4.120 0.000 0.000 0.291 146 V C -0.108 175.913 176.094 -0.122 0.000 1.020 146 V CA -0.822 61.380 62.300 -0.163 0.000 0.848 146 V CB 1.386 33.117 31.823 -0.154 0.000 0.990 146 V HN 1.047 nan 8.190 nan 0.000 0.430 147 A N 4.391 127.089 122.820 -0.202 0.000 2.371 147 A HA 0.849 5.169 4.320 0.000 0.000 0.311 147 A C -1.552 175.918 177.584 -0.191 0.000 1.068 147 A CA -0.538 51.444 52.037 -0.091 0.000 0.744 147 A CB 0.949 19.920 19.000 -0.048 0.000 1.239 147 A HN 0.773 nan 8.150 nan 0.000 0.435 148 W N 1.805 123.119 121.300 0.022 0.000 2.512 148 W HA 0.608 5.268 4.660 0.000 0.000 0.335 148 W C 0.075 176.613 176.519 0.032 0.000 1.088 148 W CA -0.323 57.049 57.345 0.046 0.000 1.236 148 W CB 1.621 31.130 29.460 0.082 0.000 1.307 148 W HN 0.365 nan 8.180 nan 0.000 0.567 149 K N 2.166 122.727 120.400 0.268 0.000 2.397 149 K HA 0.627 4.947 4.320 0.000 0.000 0.253 149 K C -0.902 175.660 176.600 -0.063 0.000 0.932 149 K CA -0.917 55.424 56.287 0.090 0.000 0.795 149 K CB 1.986 34.501 32.500 0.025 0.000 1.159 149 K HN 0.506 nan 8.250 nan 0.000 0.424 150 A N 3.198 125.871 122.820 -0.245 0.000 2.478 150 A HA 0.296 4.616 4.320 0.000 0.000 0.327 150 A C -0.333 177.039 177.584 -0.353 0.000 1.431 150 A CA -0.184 51.401 52.037 -0.753 0.000 1.014 150 A CB -0.218 18.330 19.000 -0.754 0.000 1.143 150 A HN 0.826 nan 8.150 nan 0.000 0.532 151 D N 1.852 122.075 120.400 -0.294 0.000 2.699 151 D HA -0.178 4.462 4.640 0.000 0.000 0.239 151 D C 0.706 176.977 176.300 -0.048 0.000 1.136 151 D CA 1.573 55.520 54.000 -0.087 0.000 0.668 151 D CB -1.399 39.408 40.800 0.012 0.000 1.060 151 D HN 0.822 nan 8.370 nan 0.000 0.429 152 S N -2.418 113.253 115.700 -0.050 0.000 2.596 152 S HA -0.225 4.245 4.470 0.000 0.000 0.260 152 S C 0.361 174.953 174.600 -0.014 0.000 1.282 152 S CA 1.352 59.539 58.200 -0.023 0.000 1.357 152 S CB -0.646 62.546 63.200 -0.013 0.000 1.674 152 S HN 0.668 nan 8.310 nan 0.000 0.641 153 S N 2.313 118.002 115.700 -0.018 0.000 2.608 153 S HA 0.689 5.159 4.470 0.000 0.000 0.291 153 S C -2.534 172.071 174.600 0.008 0.000 1.146 153 S CA -1.539 56.663 58.200 0.003 0.000 1.043 153 S CB 1.429 64.641 63.200 0.020 0.000 1.037 153 S HN 0.225 nan 8.310 nan 0.000 0.520 154 P HA 0.549 nan 4.420 nan 0.000 0.281 154 P C -0.996 176.344 177.300 0.067 0.000 1.281 154 P CA -0.621 62.511 63.100 0.054 0.000 0.811 154 P CB 0.597 32.326 31.700 0.049 0.000 1.154 155 I N -4.135 116.498 120.570 0.105 0.000 2.787 155 I HA 0.445 4.616 4.170 0.000 0.000 0.294 155 I C -0.149 176.041 176.117 0.121 0.000 1.365 155 I CA -1.022 60.341 61.300 0.104 0.000 1.029 155 I CB 2.478 40.545 38.000 0.111 0.000 1.313 155 I HN 0.107 nan 8.210 nan 0.000 0.431 156 K N 3.138 123.590 120.400 0.087 0.000 2.436 156 K HA 0.518 4.838 4.320 0.000 0.000 0.198 156 K C 0.650 177.280 176.600 0.051 0.000 1.174 156 K CA 0.630 56.967 56.287 0.083 0.000 0.951 156 K CB 0.931 33.473 32.500 0.070 0.000 1.040 156 K HN 0.811 nan 8.250 nan 0.000 0.536 157 A N 0.499 123.342 122.820 0.038 0.000 2.491 157 A HA 0.476 4.796 4.320 0.000 0.000 0.261 157 A C 0.871 178.446 177.584 -0.015 0.000 1.101 157 A CA 0.680 52.727 52.037 0.017 0.000 0.772 157 A CB -0.673 18.341 19.000 0.024 0.000 1.043 157 A HN 0.597 nan 8.150 nan 0.000 0.501 158 G N 1.241 110.021 108.800 -0.034 0.000 2.144 158 G HA2 -0.086 3.874 3.960 0.000 0.000 0.218 158 G HA3 -0.086 3.874 3.960 0.000 0.000 0.218 158 G C -0.056 174.766 174.900 -0.131 0.000 0.988 158 G CA -0.037 45.012 45.100 -0.084 0.000 0.659 158 G HN 1.377 nan 8.290 nan 0.000 0.522 159 V N 0.825 120.697 119.914 -0.070 0.000 2.435 159 V HA 0.745 4.865 4.120 0.000 0.000 0.290 159 V C -0.336 175.790 176.094 0.054 0.000 1.030 159 V CA -0.757 61.517 62.300 -0.043 0.000 0.881 159 V CB 1.836 33.698 31.823 0.065 0.000 0.983 159 V HN 0.246 nan 8.190 nan 0.000 0.445 160 E N 2.442 122.709 120.200 0.111 0.000 2.265 160 E HA 0.475 4.825 4.350 0.000 0.000 0.262 160 E C -0.997 175.742 176.600 0.232 0.000 0.889 160 E CA -0.336 56.155 56.400 0.151 0.000 0.789 160 E CB 2.352 32.130 29.700 0.131 0.000 1.221 160 E HN 0.685 nan 8.360 nan 0.000 0.414 161 T N 1.421 116.091 114.554 0.192 0.000 2.887 161 T HA 0.481 4.831 4.350 0.000 0.000 0.288 161 T C 0.387 175.181 174.700 0.157 0.000 1.021 161 T CA -0.705 61.505 62.100 0.183 0.000 1.000 161 T CB 1.551 70.513 68.868 0.157 0.000 1.034 161 T HN 0.455 nan 8.240 nan 0.000 0.467 162 T N -0.188 114.460 114.554 0.156 0.000 2.810 162 T HA 0.459 4.809 4.350 0.000 0.000 0.277 162 T C 0.292 175.074 174.700 0.136 0.000 0.973 162 T CA -0.654 61.534 62.100 0.147 0.000 0.949 162 T CB 0.483 69.446 68.868 0.158 0.000 1.075 162 T HN 0.394 nan 8.240 nan 0.000 0.537 163 T N 2.981 117.615 114.554 0.133 0.000 2.817 163 T HA 0.407 4.757 4.350 0.000 0.000 0.293 163 T C -2.339 172.472 174.700 0.185 0.000 0.964 163 T CA -0.725 61.458 62.100 0.138 0.000 1.085 163 T CB 0.533 69.470 68.868 0.115 0.000 0.921 163 T HN 0.475 nan 8.240 nan 0.000 0.502 164 P HA 0.091 nan 4.420 nan 0.000 0.261 164 P C -0.805 176.694 177.300 0.331 0.000 1.183 164 P CA 0.113 63.434 63.100 0.369 0.000 0.761 164 P CB 0.412 32.352 31.700 0.399 0.000 0.785 165 S N 2.988 118.824 115.700 0.226 0.000 2.537 165 S HA 0.384 4.854 4.470 0.000 0.000 0.301 165 S C -0.463 174.001 174.600 -0.228 0.000 1.092 165 S CA -0.935 57.291 58.200 0.044 0.000 1.048 165 S CB 0.713 63.931 63.200 0.030 0.000 1.053 165 S HN 0.275 nan 8.310 nan 0.000 0.501 166 K N 3.012 123.165 120.400 -0.413 0.000 2.297 166 K HA 0.234 4.554 4.320 0.000 0.000 0.286 166 K C 0.059 176.452 176.600 -0.344 0.000 1.053 166 K CA -0.286 55.592 56.287 -0.682 0.000 0.940 166 K CB 0.446 32.589 32.500 -0.595 0.000 1.019 166 K HN 0.701 nan 8.250 nan 0.000 0.475 167 Q N 1.322 120.933 119.800 -0.315 0.000 2.318 167 Q HA 0.126 4.466 4.340 0.000 0.000 0.222 167 Q C 0.326 176.244 176.000 -0.138 0.000 1.003 167 Q CA -0.679 55.022 55.803 -0.171 0.000 0.936 167 Q CB 1.029 29.686 28.738 -0.135 0.000 1.204 167 Q HN 0.787 nan 8.270 nan 0.000 0.524 171 N N 0.315 118.962 118.700 -0.088 0.000 2.713 171 N HA -0.178 4.562 4.740 0.000 0.000 0.251 171 N C -0.742 174.747 175.510 -0.034 0.000 1.117 171 N CA 1.245 54.244 53.050 -0.085 0.000 0.770 171 N CB -0.359 38.096 38.487 -0.054 0.000 1.137 171 N HN 0.563 nan 8.380 nan 0.000 0.566 172 K N -0.302 120.060 120.400 -0.063 0.000 2.210 172 K HA 0.435 4.755 4.320 0.000 0.000 0.236 172 K C -0.636 175.859 176.600 -0.175 0.000 1.016 172 K CA -0.370 55.935 56.287 0.030 0.000 0.913 172 K CB 0.674 33.168 32.500 -0.009 0.000 1.141 172 K HN -0.055 nan 8.250 nan 0.000 0.462 173 Y N -0.304 119.715 120.300 -0.468 0.000 2.420 173 Y HA 0.477 5.027 4.550 0.000 0.000 0.334 173 Y C -0.077 175.229 175.900 -0.990 0.000 1.094 173 Y CA -0.740 56.894 58.100 -0.776 0.000 1.126 173 Y CB 2.048 39.893 38.460 -1.026 0.000 1.217 173 Y HN 0.563 nan 8.280 nan 0.000 0.462 174 A N 1.609 124.251 122.820 -0.295 0.000 2.365 174 A HA 0.967 5.287 4.320 0.000 0.000 0.318 174 A C -1.139 176.596 177.584 0.252 0.000 1.091 174 A CA -0.259 51.793 52.037 0.025 0.000 0.763 174 A CB 0.984 19.990 19.000 0.009 0.000 1.248 174 A HN 0.896 nan 8.150 nan 0.000 0.442 175 A N 0.876 123.923 122.820 0.379 0.000 2.566 175 A HA 0.927 5.248 4.320 0.000 0.000 0.292 175 A C -0.518 177.153 177.584 0.145 0.000 1.112 175 A CA -0.133 52.073 52.037 0.282 0.000 0.707 175 A CB 1.411 20.610 19.000 0.332 0.000 1.302 175 A HN 1.881 nan 8.150 nan 0.000 0.409 176 S N -0.086 115.666 115.700 0.088 0.000 2.572 176 S HA 0.724 5.194 4.470 0.000 0.000 0.274 176 S C -0.724 173.837 174.600 -0.065 0.000 1.150 176 S CA -0.531 57.651 58.200 -0.030 0.000 0.944 176 S CB 1.470 64.652 63.200 -0.031 0.000 1.071 176 S HN 1.301 nan 8.310 nan 0.000 0.479 177 S N 1.447 117.068 115.700 -0.130 0.000 2.500 177 S HA 0.755 5.225 4.470 0.000 0.000 0.301 177 S C -1.858 172.745 174.600 0.004 0.000 1.092 177 S CA -0.486 57.760 58.200 0.076 0.000 1.030 177 S CB 0.510 63.864 63.200 0.258 0.000 1.031 177 S HN 0.590 nan 8.310 nan 0.000 0.483 178 Y N 3.126 123.560 120.300 0.223 0.000 2.350 178 Y HA 0.586 5.136 4.550 0.000 0.000 0.338 178 Y C -0.393 175.310 175.900 -0.328 0.000 0.961 178 Y CA -0.896 57.203 58.100 -0.001 0.000 1.100 178 Y CB 1.672 40.116 38.460 -0.027 0.000 1.179 178 Y HN 0.553 nan 8.280 nan 0.000 0.454 179 L N 3.051 123.912 121.223 -0.604 0.000 2.298 179 L HA 0.594 4.934 4.340 0.000 0.000 0.284 179 L C -0.557 176.026 176.870 -0.477 0.000 1.013 179 L CA -0.091 54.222 54.840 -0.878 0.000 0.824 179 L CB 1.106 42.171 42.059 -1.656 0.000 1.221 179 L HN 0.489 nan 8.230 nan 0.000 0.418 180 S N 6.086 121.603 115.700 -0.306 0.000 2.452 180 S HA 0.690 5.160 4.470 0.000 0.000 0.284 180 S C -0.193 174.287 174.600 -0.200 0.000 1.171 180 S CA -0.438 57.632 58.200 -0.218 0.000 1.064 180 S CB 0.370 63.484 63.200 -0.143 0.000 0.967 180 S HN 0.561 nan 8.310 nan 0.000 0.484 181 L N 1.986 123.086 121.223 -0.205 0.000 2.235 181 L HA 0.670 5.010 4.340 0.000 0.000 0.260 181 L C 0.477 177.307 176.870 -0.068 0.000 1.025 181 L CA -1.072 53.686 54.840 -0.137 0.000 0.836 181 L CB 1.816 43.756 42.059 -0.199 0.000 1.395 181 L HN 0.547 nan 8.230 nan 0.000 0.443 182 T N -3.826 110.730 114.554 0.004 0.000 2.859 182 T HA 0.355 4.705 4.350 0.000 0.000 0.281 182 T C -2.222 172.527 174.700 0.081 0.000 1.005 182 T CA -2.005 60.113 62.100 0.029 0.000 1.025 182 T CB 1.756 70.651 68.868 0.045 0.000 0.977 182 T HN 0.253 nan 8.240 nan 0.000 0.458 183 P HA -0.149 nan 4.420 nan 0.000 0.218 183 P C 1.361 178.766 177.300 0.175 0.000 1.146 183 P CA 1.006 64.192 63.100 0.144 0.000 0.820 183 P CB 0.158 31.915 31.700 0.094 0.000 0.778 184 E N -0.501 119.772 120.200 0.123 0.000 2.107 184 E HA -0.134 4.216 4.350 0.000 0.000 0.191 184 E C 2.071 178.759 176.600 0.147 0.000 0.982 184 E CA 1.047 57.511 56.400 0.107 0.000 0.809 184 E CB -0.589 29.155 29.700 0.074 0.000 0.756 184 E HN 0.470 nan 8.360 nan 0.000 0.459 185 Q N 0.020 119.935 119.800 0.191 0.000 2.016 185 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 185 Q C 2.102 178.347 176.000 0.408 0.000 0.978 185 Q CA 1.076 57.060 55.803 0.302 0.000 0.833 185 Q CB -0.431 28.471 28.738 0.273 0.000 0.895 185 Q HN 0.434 nan 8.270 nan 0.000 0.427 186 W N 2.179 123.526 121.300 0.079 0.000 2.292 186 W HA -0.282 4.378 4.660 0.000 0.000 0.304 186 W C 1.182 177.800 176.519 0.166 0.000 1.228 186 W CA 1.387 58.751 57.345 0.031 0.000 1.241 186 W CB 0.084 29.506 29.460 -0.063 0.000 1.142 186 W HN 0.087 nan 8.180 nan 0.000 0.520 187 K N -0.125 120.267 120.400 -0.013 0.000 2.314 187 K HA -0.079 4.241 4.320 0.000 0.000 0.198 187 K C 2.281 178.853 176.600 -0.046 0.000 1.045 187 K CA 0.771 56.963 56.287 -0.159 0.000 0.988 187 K CB -0.028 32.434 32.500 -0.063 0.000 0.783 187 K HN -0.015 nan 8.250 nan 0.000 0.484 188 S N 0.832 116.575 115.700 0.072 0.000 2.398 188 S HA -0.151 4.319 4.470 0.000 0.000 0.220 188 S C 1.138 175.710 174.600 -0.046 0.000 1.038 188 S CA 0.996 59.206 58.200 0.017 0.000 1.080 188 S CB -0.326 62.909 63.200 0.058 0.000 1.039 188 S HN 0.269 nan 8.310 nan 0.000 0.419 189 H N 0.816 119.904 119.070 0.031 0.000 2.326 189 H HA 0.191 4.747 4.556 0.000 0.000 0.358 189 H C 1.395 176.673 175.328 -0.084 0.000 1.834 189 H CA 0.644 56.672 56.048 -0.033 0.000 1.427 189 H CB 0.127 29.835 29.762 -0.090 0.000 1.638 189 H HN 0.537 nan 8.280 nan 0.000 0.567 190 R N -0.387 120.140 120.500 0.044 0.000 2.509 190 R HA 0.205 4.545 4.340 0.000 0.000 0.297 190 R C -0.661 175.620 176.300 -0.032 0.000 0.951 190 R CA -0.103 55.974 56.100 -0.038 0.000 1.103 190 R CB 0.625 30.903 30.300 -0.035 0.000 1.283 190 R HN 0.464 nan 8.270 nan 0.000 0.534 191 S N -0.581 115.121 115.700 0.003 0.000 2.602 191 S HA 0.378 4.848 4.470 0.000 0.000 0.301 191 S C -1.578 173.053 174.600 0.052 0.000 1.091 191 S CA -0.943 57.294 58.200 0.062 0.000 0.895 191 S CB 0.627 63.845 63.200 0.031 0.000 1.090 191 S HN 0.180 nan 8.310 nan 0.000 0.449 192 Y N 1.549 121.972 120.300 0.206 0.000 2.485 192 Y HA 0.776 5.326 4.550 0.000 0.000 0.345 192 Y C 0.408 176.450 175.900 0.237 0.000 0.998 192 Y CA -0.101 58.150 58.100 0.251 0.000 1.059 192 Y CB 2.618 41.312 38.460 0.391 0.000 1.234 192 Y HN 1.045 nan 8.280 nan 0.000 0.461 193 S N 0.577 116.472 115.700 0.325 0.000 2.549 193 S HA 0.581 5.051 4.470 0.000 0.000 0.280 193 S C -1.488 173.130 174.600 0.030 0.000 1.109 193 S CA -0.898 57.398 58.200 0.160 0.000 0.905 193 S CB 1.460 64.689 63.200 0.049 0.000 1.081 193 S HN 0.780 nan 8.310 nan 0.000 0.477 194 c N 3.878 122.322 118.600 -0.259 0.000 2.316 194 c HA 0.647 5.217 4.570 0.000 0.000 0.324 194 c C -0.476 173.330 174.090 -0.473 0.000 1.226 194 c CA -0.273 55.593 56.329 -0.772 0.000 1.450 194 c CB -0.202 41.574 42.510 -1.223 0.000 2.123 194 c HN 0.981 nan 8.230 nan 0.000 0.454 195 Q N 4.986 124.545 119.800 -0.402 0.000 2.347 195 Q HA 0.636 4.976 4.340 0.000 0.000 0.262 195 Q C -1.335 174.508 176.000 -0.261 0.000 0.980 195 Q CA -0.620 55.028 55.803 -0.258 0.000 0.867 195 Q CB 1.440 30.080 28.738 -0.165 0.000 1.242 195 Q HN 0.544 nan 8.270 nan 0.000 0.453 196 V N 3.425 123.199 119.914 -0.234 0.000 2.348 196 V HA 0.300 4.420 4.120 0.000 0.000 0.270 196 V C 0.348 176.349 176.094 -0.155 0.000 1.037 196 V CA -0.440 61.728 62.300 -0.220 0.000 0.872 196 V CB 0.807 32.482 31.823 -0.247 0.000 1.002 196 V HN 0.928 nan 8.190 nan 0.000 0.464 197 T N 1.511 115.988 114.554 -0.128 0.000 2.795 197 T HA 0.518 4.868 4.350 0.000 0.000 0.282 197 T C -0.576 174.095 174.700 -0.049 0.000 0.980 197 T CA -0.533 61.519 62.100 -0.080 0.000 1.012 197 T CB 1.128 69.951 68.868 -0.075 0.000 0.936 197 T HN 0.801 nan 8.240 nan 0.000 0.457 198 H N 2.932 121.916 119.070 -0.143 0.000 3.181 198 H HA 0.197 4.753 4.556 0.000 0.000 0.331 198 H C -0.715 174.564 175.328 -0.081 0.000 0.988 198 H CA -0.259 55.702 56.048 -0.145 0.000 1.449 198 H CB 0.754 30.389 29.762 -0.213 0.000 1.749 198 H HN 0.879 nan 8.280 nan 0.000 0.501 199 E N 3.042 123.019 120.200 -0.371 0.000 2.298 199 E HA -0.151 4.199 4.350 0.000 0.000 0.235 199 E C 0.651 177.192 176.600 -0.099 0.000 1.167 199 E CA 1.235 57.479 56.400 -0.260 0.000 0.708 199 E CB -1.741 27.806 29.700 -0.254 0.000 1.236 199 E HN 1.250 nan 8.360 nan 0.000 0.386 204 T N 2.121 116.661 114.554 -0.023 0.000 2.890 204 T HA 0.512 4.862 4.350 0.000 0.000 0.295 204 T C -0.568 174.098 174.700 -0.056 0.000 0.993 204 T CA -0.512 61.560 62.100 -0.046 0.000 0.979 204 T CB 1.153 69.991 68.868 -0.050 0.000 0.967 204 T HN 0.407 nan 8.240 nan 0.000 0.441 205 V N 3.206 123.074 119.914 -0.076 0.000 2.427 205 V HA 0.535 4.655 4.120 0.000 0.000 0.286 205 V C 0.256 176.285 176.094 -0.108 0.000 1.034 205 V CA -0.661 61.589 62.300 -0.083 0.000 0.893 205 V CB 1.538 33.306 31.823 -0.092 0.000 0.982 205 V HN 0.874 nan 8.190 nan 0.000 0.452 206 E N 4.286 124.430 120.200 -0.094 0.000 2.325 206 E HA 0.346 4.696 4.350 0.000 0.000 0.248 206 E C -0.943 175.604 176.600 -0.088 0.000 0.912 206 E CA -0.601 55.735 56.400 -0.107 0.000 0.782 206 E CB 1.149 30.797 29.700 -0.086 0.000 1.264 206 E HN 0.627 nan 8.360 nan 0.000 0.417 207 K N 1.958 122.293 120.400 -0.109 0.000 2.118 207 K HA 0.439 4.759 4.320 0.000 0.000 0.267 207 K C -0.474 176.100 176.600 -0.044 0.000 0.991 207 K CA -0.298 55.942 56.287 -0.079 0.000 0.916 207 K CB 1.846 34.283 32.500 -0.105 0.000 1.041 207 K HN 0.348 nan 8.250 nan 0.000 0.455 208 T N 0.636 115.192 114.554 0.004 0.000 2.906 208 T HA 0.518 4.868 4.350 0.000 0.000 0.295 208 T C -0.974 173.793 174.700 0.112 0.000 1.075 208 T CA -0.849 61.292 62.100 0.068 0.000 1.005 208 T CB 1.732 70.635 68.868 0.057 0.000 1.136 208 T HN 0.445 nan 8.240 nan 0.000 0.498 209 V N -1.473 118.566 119.914 0.209 0.000 3.049 209 V HA 1.055 5.175 4.120 0.000 0.000 0.309 209 V C -1.131 175.166 176.094 0.338 0.000 1.148 209 V CA -1.255 61.208 62.300 0.272 0.000 0.990 209 V CB 1.436 33.462 31.823 0.339 0.000 1.039 209 V HN 1.272 nan 8.190 nan 0.000 0.430 210 A N 3.335 126.311 122.820 0.259 0.000 2.455 210 A HA 0.953 5.273 4.320 0.000 0.000 0.300 210 A C -3.002 174.572 177.584 -0.015 0.000 1.040 210 A CA -1.705 50.376 52.037 0.074 0.000 0.697 210 A CB 1.748 20.763 19.000 0.025 0.000 1.265 210 A HN 0.821 nan 8.150 nan 0.000 0.407 211 P HA 0.188 nan 4.420 nan 0.000 0.250 211 P C -0.244 177.020 177.300 -0.060 0.000 1.161 211 P CA 1.208 64.117 63.100 -0.319 0.000 0.863 211 P CB -0.130 31.147 31.700 -0.704 0.000 0.827 212 T N 0.000 114.601 114.554 0.078 0.000 3.816 212 T HA 0.000 4.350 4.350 0.000 0.000 0.228 212 T CA 0.000 62.144 62.100 0.073 0.000 1.349 212 T CB 0.000 68.895 68.868 0.044 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658