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_C 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 0.000 174.692 174.600 0.154 0.000 1.055 1 S CA 0.000 58.232 58.200 0.053 0.000 1.107 1 S CB 0.000 63.216 63.200 0.027 0.000 0.593 2 Y N 0.426 120.709 120.300 -0.029 0.000 2.592 2 Y HA 0.672 5.221 4.550 -0.000 0.000 0.334 2 Y C -1.973 173.918 175.900 -0.016 0.000 1.136 2 Y CA -0.534 57.552 58.100 -0.023 0.000 1.042 2 Y CB 1.726 40.166 38.460 -0.033 0.000 1.325 2 Y HN 0.896 nan 8.280 nan 0.000 0.457 3 E N 5.060 124.784 120.200 -0.793 0.000 2.248 3 E HA 0.402 4.752 4.350 -0.000 0.000 0.267 3 E C -1.487 174.705 176.600 -0.680 0.000 0.877 3 E CA -0.925 55.122 56.400 -0.588 0.000 0.759 3 E CB 2.611 32.157 29.700 -0.256 0.000 1.182 3 E HN 0.632 nan 8.360 nan 0.000 0.418 4 L N 3.401 124.395 121.223 -0.382 0.000 2.328 4 L HA 0.258 4.598 4.340 -0.000 0.000 0.280 4 L C 0.102 176.911 176.870 -0.100 0.000 1.111 4 L CA -0.299 54.410 54.840 -0.218 0.000 0.909 4 L CB -0.088 41.900 42.059 -0.118 0.000 1.277 4 L HN 0.197 nan 8.230 nan 0.000 0.433 5 K N 3.970 124.313 120.400 -0.096 0.000 2.338 5 K HA 0.195 4.515 4.320 -0.000 0.000 0.290 5 K C -0.327 176.287 176.600 0.023 0.000 1.069 5 K CA 0.064 56.331 56.287 -0.032 0.000 0.941 5 K CB 0.669 33.149 32.500 -0.033 0.000 1.023 5 K HN 0.466 nan 8.250 nan 0.000 0.477 6 Q N 3.947 123.774 119.800 0.046 0.000 2.337 6 Q HA 0.273 4.613 4.340 -0.000 0.000 0.270 6 Q C -2.439 173.601 176.000 0.067 0.000 1.043 6 Q CA -2.391 53.466 55.803 0.090 0.000 0.794 6 Q CB 1.952 30.762 28.738 0.120 0.000 1.281 6 Q HN 0.338 nan 8.270 nan 0.000 0.446 7 P HA -0.001 nan 4.420 nan 0.000 0.262 7 P C -2.259 175.057 177.300 0.027 0.000 1.199 7 P CA -0.779 62.343 63.100 0.035 0.000 0.763 7 P CB 0.913 32.631 31.700 0.030 0.000 0.790 8 P HA -0.155 nan 4.420 nan 0.000 0.216 8 P C 0.743 178.031 177.300 -0.019 0.000 1.150 8 P CA 1.307 64.405 63.100 -0.004 0.000 0.843 8 P CB 0.403 32.098 31.700 -0.008 0.000 0.787 12 S N 3.191 118.857 115.700 -0.057 0.000 2.548 12 S HA 1.006 5.476 4.470 -0.000 0.000 0.286 12 S C -0.786 173.797 174.600 -0.029 0.000 1.098 12 S CA -0.572 57.600 58.200 -0.046 0.000 0.930 12 S CB 2.249 65.409 63.200 -0.067 0.000 1.070 12 S HN 1.952 nan 8.310 nan 0.000 0.480 13 V N -1.534 118.374 119.914 -0.010 0.000 3.147 13 V HA 0.794 4.914 4.120 -0.000 0.000 0.306 13 V C -0.529 175.574 176.094 0.013 0.000 1.209 13 V CA -0.914 61.380 62.300 -0.011 0.000 1.023 13 V CB 1.393 33.194 31.823 -0.037 0.000 1.059 13 V HN 0.905 nan 8.190 nan 0.000 0.435 14 S N 2.911 118.617 115.700 0.009 0.000 2.545 14 S HA 0.539 5.008 4.470 -0.000 0.000 0.275 14 S C -2.594 172.013 174.600 0.011 0.000 1.299 14 S CA -0.783 57.429 58.200 0.021 0.000 1.048 14 S CB 0.764 63.973 63.200 0.015 0.000 0.938 14 S HN 0.831 nan 8.310 nan 0.000 0.496 15 P HA 0.064 nan 4.420 nan 0.000 0.257 15 P C 1.011 178.310 177.300 -0.001 0.000 1.162 15 P CA 1.305 64.414 63.100 0.015 0.000 0.762 15 P CB -0.081 31.633 31.700 0.024 0.000 0.753 16 G N 1.699 110.491 108.800 -0.013 0.000 2.234 16 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.235 16 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.235 16 G C 0.184 175.063 174.900 -0.036 0.000 0.997 16 G CA 0.198 45.285 45.100 -0.022 0.000 0.623 16 G HN 0.704 nan 8.290 nan 0.000 0.514 17 Q N 0.394 120.171 119.800 -0.038 0.000 2.166 17 Q HA 0.723 5.063 4.340 -0.000 0.000 0.226 17 Q C -0.425 175.530 176.000 -0.076 0.000 0.989 17 Q CA -0.289 55.484 55.803 -0.049 0.000 0.966 17 Q CB 0.836 29.550 28.738 -0.038 0.000 1.173 17 Q HN 0.127 nan 8.270 nan 0.000 0.509 18 T N 0.462 114.965 114.554 -0.085 0.000 2.909 18 T HA 0.606 4.956 4.350 -0.000 0.000 0.289 18 T C -0.769 173.857 174.700 -0.124 0.000 1.005 18 T CA -0.358 61.670 62.100 -0.119 0.000 1.084 18 T CB 1.182 69.983 68.868 -0.113 0.000 0.975 18 T HN 0.652 nan 8.240 nan 0.000 0.509 19 A N 3.037 125.755 122.820 -0.170 0.000 2.343 19 A HA 0.731 5.051 4.320 -0.000 0.000 0.316 19 A C -0.406 177.050 177.584 -0.212 0.000 1.104 19 A CA -0.951 50.984 52.037 -0.169 0.000 0.768 19 A CB 0.995 19.890 19.000 -0.174 0.000 1.213 19 A HN 0.813 nan 8.150 nan 0.000 0.456 20 R N 2.052 122.448 120.500 -0.175 0.000 2.439 20 R HA 0.575 4.915 4.340 -0.000 0.000 0.310 20 R C -1.380 174.811 176.300 -0.181 0.000 0.955 20 R CA -0.318 55.665 56.100 -0.195 0.000 0.853 20 R CB 1.773 31.989 30.300 -0.139 0.000 1.171 20 R HN 0.648 nan 8.270 nan 0.000 0.449 21 I N 3.101 123.510 120.570 -0.269 0.000 2.355 21 I HA 0.211 4.381 4.170 -0.000 0.000 0.288 21 I C 0.707 176.757 176.117 -0.113 0.000 0.999 21 I CA -0.595 60.589 61.300 -0.194 0.000 1.163 21 I CB 1.864 39.698 38.000 -0.276 0.000 1.316 21 I HN 0.662 nan 8.210 nan 0.000 0.454 22 T N 1.546 116.142 114.554 0.071 0.000 2.862 22 T HA 0.452 4.802 4.350 -0.000 0.000 0.276 22 T C -0.255 174.674 174.700 0.382 0.000 0.974 22 T CA -0.721 61.494 62.100 0.192 0.000 0.966 22 T CB 1.944 70.876 68.868 0.106 0.000 1.072 22 T HN 0.707 nan 8.240 nan 0.000 0.538 23 c N 2.355 121.153 118.600 0.331 0.000 3.309 23 c HA 0.607 5.177 4.570 -0.000 0.000 0.335 23 c C 0.142 174.308 174.090 0.128 0.000 1.018 23 c CA -0.501 55.965 56.329 0.228 0.000 1.326 23 c CB -0.767 41.856 42.510 0.188 0.000 1.752 23 c HN 1.151 nan 8.230 nan 0.000 0.567 24 S N 3.077 118.825 115.700 0.079 0.000 2.576 24 S HA 0.742 5.212 4.470 -0.000 0.000 0.276 24 S C 0.215 174.821 174.600 0.010 0.000 1.339 24 S CA 0.851 59.080 58.200 0.050 0.000 1.039 24 S CB 0.791 64.010 63.200 0.032 0.000 0.902 24 S HN 2.045 nan 8.310 nan 0.000 0.516 25 G N 3.077 111.907 108.800 0.050 0.000 2.717 25 G HA2 0.341 4.301 3.960 -0.000 0.000 0.300 25 G HA3 0.341 4.301 3.960 -0.000 0.000 0.300 25 G C -0.403 174.639 174.900 0.235 0.000 1.424 25 G CA -0.658 44.497 45.100 0.092 0.000 1.033 25 G HN 0.613 nan 8.290 nan 0.000 0.577 26 D N 0.616 121.241 120.400 0.376 0.000 2.116 26 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 26 D C 2.500 178.876 176.300 0.128 0.000 0.998 26 D CA 1.645 55.795 54.000 0.249 0.000 0.836 26 D CB 0.324 41.278 40.800 0.257 0.000 0.951 26 D HN 0.228 nan 8.370 nan 0.000 0.449 27 V N 0.501 120.457 119.914 0.069 0.000 3.623 27 V HA -0.020 4.100 4.120 -0.000 0.000 0.271 27 V C 1.886 177.982 176.094 0.003 0.000 1.248 27 V CA 0.184 62.427 62.300 -0.095 0.000 1.156 27 V CB -0.018 31.573 31.823 -0.387 0.000 0.870 27 V HN 0.178 nan 8.190 nan 0.000 0.453 28 L N 1.722 123.009 121.223 0.107 0.000 2.081 28 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 28 L C 0.287 177.175 176.870 0.031 0.000 1.080 28 L CA 2.428 57.321 54.840 0.088 0.000 0.754 28 L CB -1.348 40.781 42.059 0.116 0.000 0.893 28 L HN 0.343 nan 8.230 nan 0.000 0.433 29 P HA -0.155 nan 4.420 nan 0.000 0.230 29 P C 0.798 178.065 177.300 -0.055 0.000 1.158 29 P CA 1.346 64.439 63.100 -0.012 0.000 0.769 29 P CB 0.070 31.769 31.700 -0.002 0.000 0.807 30 K N -1.384 118.978 120.400 -0.064 0.000 2.373 30 K HA 0.168 4.488 4.320 -0.000 0.000 0.200 30 K C 0.558 177.084 176.600 -0.123 0.000 1.054 30 K CA 0.015 56.246 56.287 -0.093 0.000 1.065 30 K CB 0.640 33.096 32.500 -0.073 0.000 0.886 30 K HN -0.013 nan 8.250 nan 0.000 0.546 31 K N 0.423 120.763 120.400 -0.100 0.000 2.385 31 K HA 0.317 4.637 4.320 -0.000 0.000 0.248 31 K C -0.752 175.831 176.600 -0.029 0.000 0.955 31 K CA -0.861 55.388 56.287 -0.064 0.000 0.816 31 K CB 1.138 33.631 32.500 -0.012 0.000 1.250 31 K HN -0.188 nan 8.250 nan 0.000 0.434 32 Y N 0.209 120.602 120.300 0.156 0.000 2.299 32 Y HA 0.384 4.934 4.550 -0.000 0.000 0.335 32 Y C 0.589 176.662 175.900 0.289 0.000 1.287 32 Y CA -0.083 58.148 58.100 0.218 0.000 1.424 32 Y CB 0.995 39.630 38.460 0.291 0.000 1.326 32 Y HN 0.603 nan 8.280 nan 0.000 0.567 33 A N 1.687 124.806 122.820 0.499 0.000 2.371 33 A HA 0.749 5.069 4.320 -0.000 0.000 0.311 33 A C -1.874 175.978 177.584 0.446 0.000 1.068 33 A CA -0.528 51.743 52.037 0.390 0.000 0.744 33 A CB 0.590 19.725 19.000 0.225 0.000 1.239 33 A HN 0.591 nan 8.150 nan 0.000 0.435 34 Y N -0.725 119.602 120.300 0.045 0.000 2.659 34 Y HA 0.738 5.288 4.550 -0.000 0.000 0.333 34 Y C -0.784 174.925 175.900 -0.318 0.000 1.064 34 Y CA -1.475 56.623 58.100 -0.003 0.000 1.141 34 Y CB 1.608 40.091 38.460 0.037 0.000 1.316 34 Y HN 0.750 nan 8.280 nan 0.000 0.509 35 W N 0.368 121.757 121.300 0.149 0.000 3.097 35 W HA 0.599 5.259 4.660 -0.000 0.000 0.335 35 W C -1.877 174.625 176.519 -0.029 0.000 1.114 35 W CA -0.731 56.727 57.345 0.188 0.000 1.231 35 W CB 1.234 30.791 29.460 0.162 0.000 1.388 35 W HN 0.217 nan 8.180 nan 0.000 0.485 36 Y N 1.467 122.125 120.300 0.597 0.000 2.425 36 Y HA 0.373 4.923 4.550 -0.000 0.000 0.344 36 Y C 0.000 176.182 175.900 0.469 0.000 0.969 36 Y CA -1.301 57.069 58.100 0.451 0.000 1.052 36 Y CB 2.225 40.891 38.460 0.343 0.000 1.215 36 Y HN 0.285 nan 8.280 nan 0.000 0.451 37 Q N 3.125 123.185 119.800 0.433 0.000 2.290 37 Q HA 0.304 4.644 4.340 -0.000 0.000 0.259 37 Q C -1.240 174.815 176.000 0.092 0.000 0.941 37 Q CA -0.549 55.344 55.803 0.150 0.000 0.912 37 Q CB 1.377 30.207 28.738 0.152 0.000 1.244 37 Q HN 0.830 nan 8.270 nan 0.000 0.441 38 E N 4.883 125.087 120.200 0.006 0.000 2.235 38 E HA 0.275 4.624 4.350 -0.000 0.000 0.252 38 E C -0.987 175.604 176.600 -0.016 0.000 0.886 38 E CA -0.457 55.975 56.400 0.052 0.000 0.767 38 E CB 1.031 30.828 29.700 0.161 0.000 1.205 38 E HN 0.581 nan 8.360 nan 0.000 0.421 39 R N 1.570 122.065 120.500 -0.010 0.000 2.560 39 R HA 0.274 4.614 4.340 -0.000 0.000 0.270 39 R C 0.032 176.341 176.300 0.015 0.000 1.074 39 R CA -0.520 55.576 56.100 -0.006 0.000 1.140 39 R CB 0.924 31.230 30.300 0.010 0.000 1.073 39 R HN 0.442 nan 8.270 nan 0.000 0.527 40 S N 1.012 116.726 115.700 0.023 0.000 2.626 40 S HA 0.033 4.503 4.470 -0.000 0.000 0.303 40 S C 0.832 175.449 174.600 0.028 0.000 1.256 40 S CA 0.896 59.117 58.200 0.033 0.000 1.069 40 S CB 0.256 63.483 63.200 0.045 0.000 0.807 40 S HN 0.897 nan 8.310 nan 0.000 0.500 41 G N 3.131 111.947 108.800 0.026 0.000 2.371 41 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.299 41 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.299 41 G C -0.282 174.626 174.900 0.013 0.000 1.014 41 G CA -0.035 45.076 45.100 0.018 0.000 1.097 41 G HN 0.654 nan 8.290 nan 0.000 0.512 42 Q N -1.367 118.440 119.800 0.012 0.000 2.386 42 Q HA 0.606 4.946 4.340 -0.000 0.000 0.274 42 Q C 0.107 176.110 176.000 0.005 0.000 1.011 42 Q CA -0.238 55.571 55.803 0.010 0.000 0.867 42 Q CB 2.092 30.839 28.738 0.016 0.000 1.409 42 Q HN 1.062 nan 8.270 nan 0.000 0.395 43 A N 2.879 125.699 122.820 0.001 0.000 2.483 43 A HA 0.442 4.762 4.320 -0.000 0.000 0.238 43 A C -2.158 175.434 177.584 0.012 0.000 1.070 43 A CA -0.473 51.559 52.037 -0.009 0.000 0.770 43 A CB -0.513 18.482 19.000 -0.007 0.000 1.008 43 A HN 0.289 nan 8.150 nan 0.000 0.497 44 P HA 0.370 nan 4.420 nan 0.000 0.272 44 P C -0.869 176.520 177.300 0.150 0.000 1.223 44 P CA -0.155 62.985 63.100 0.067 0.000 0.784 44 P CB 0.736 32.413 31.700 -0.039 0.000 0.923 45 V N 2.560 122.619 119.914 0.242 0.000 2.823 45 V HA 0.297 4.417 4.120 -0.000 0.000 0.312 45 V C -0.234 176.046 176.094 0.310 0.000 1.072 45 V CA -0.915 61.521 62.300 0.227 0.000 0.937 45 V CB 2.044 33.931 31.823 0.107 0.000 1.013 45 V HN 0.362 nan 8.190 nan 0.000 0.430 46 L N 4.948 126.298 121.223 0.211 0.000 2.331 46 L HA 0.498 4.838 4.340 -0.000 0.000 0.278 46 L C 0.647 177.517 176.870 0.001 0.000 1.106 46 L CA 0.753 55.590 54.840 -0.004 0.000 0.824 46 L CB 1.487 43.572 42.059 0.045 0.000 1.142 46 L HN 0.610 nan 8.230 nan 0.000 0.443 47 V N 2.613 122.522 119.914 -0.009 0.000 3.408 47 V HA 0.469 4.589 4.120 -0.000 0.000 0.263 47 V C 0.008 176.121 176.094 0.031 0.000 1.503 47 V CA 0.131 62.431 62.300 -0.002 0.000 1.046 47 V CB 0.500 32.323 31.823 -0.000 0.000 0.851 47 V HN 0.392 nan 8.190 nan 0.000 0.435 48 V N 2.191 122.145 119.914 0.067 0.000 2.851 48 V HA 0.689 4.809 4.120 -0.000 0.000 0.307 48 V C -1.196 174.849 176.094 -0.083 0.000 1.129 48 V CA -0.575 61.733 62.300 0.014 0.000 0.932 48 V CB 2.062 34.022 31.823 0.229 0.000 1.024 48 V HN 0.623 nan 8.190 nan 0.000 0.426 49 Y N 0.251 120.347 120.300 -0.339 0.000 2.562 49 Y HA 0.710 5.260 4.550 -0.000 0.000 0.345 49 Y C 0.023 175.498 175.900 -0.709 0.000 1.045 49 Y CA -1.596 55.948 58.100 -0.926 0.000 1.028 49 Y CB 1.329 39.305 38.460 -0.806 0.000 1.297 49 Y HN 0.746 nan 8.280 nan 0.000 0.463 50 E N 3.273 123.030 120.200 -0.739 0.000 2.210 50 E HA -0.322 4.027 4.350 -0.000 0.000 0.201 50 E C -0.418 176.127 176.600 -0.091 0.000 1.339 50 E CA 0.938 56.998 56.400 -0.568 0.000 0.699 50 E CB -1.228 27.987 29.700 -0.808 0.000 1.126 50 E HN 0.888 nan 8.360 nan 0.000 0.355 51 D N -2.007 118.448 120.400 0.092 0.000 4.082 51 D HA -0.304 4.335 4.640 -0.000 0.000 0.219 51 D C 1.260 177.584 176.300 0.041 0.000 1.343 51 D CA 2.815 56.913 54.000 0.165 0.000 2.348 51 D CB -1.579 39.364 40.800 0.237 0.000 1.236 51 D HN 0.572 nan 8.370 nan 0.000 0.406 52 S N 0.376 116.026 115.700 -0.082 0.000 2.559 52 S HA 0.429 4.899 4.470 -0.000 0.000 0.226 52 S C 1.190 175.597 174.600 -0.322 0.000 1.030 52 S CA 0.402 58.516 58.200 -0.143 0.000 0.956 52 S CB 0.903 64.057 63.200 -0.075 0.000 0.900 52 S HN 0.595 nan 8.310 nan 0.000 0.510 53 G N 1.536 109.963 108.800 -0.621 0.000 2.720 53 G HA2 0.364 4.324 3.960 -0.000 0.000 0.237 53 G HA3 0.364 4.324 3.960 -0.000 0.000 0.237 53 G C -0.362 173.975 174.900 -0.937 0.000 1.239 53 G CA -0.508 43.920 45.100 -1.120 0.000 0.847 53 G HN 0.502 nan 8.290 nan 0.000 0.593 54 R N 1.497 121.624 120.500 -0.621 0.000 2.549 54 R HA 0.274 4.613 4.340 -0.000 0.000 0.291 54 R C -2.814 173.503 176.300 0.029 0.000 1.164 54 R CA -1.220 54.754 56.100 -0.211 0.000 0.973 54 R CB 1.731 31.960 30.300 -0.117 0.000 1.210 54 R HN 0.351 nan 8.270 nan 0.000 0.422 55 P HA -0.071 nan 4.420 nan 0.000 0.269 55 P C 0.135 177.472 177.300 0.061 0.000 1.205 55 P CA 0.245 63.432 63.100 0.145 0.000 0.780 55 P CB 0.628 32.389 31.700 0.102 0.000 0.858 56 S N -0.200 115.530 115.700 0.050 0.000 2.859 56 S HA 0.081 4.551 4.470 -0.000 0.000 0.245 56 S C 0.402 175.011 174.600 0.015 0.000 1.008 56 S CA 0.168 58.385 58.200 0.029 0.000 1.089 56 S CB -0.913 62.303 63.200 0.026 0.000 0.798 56 S HN 0.530 nan 8.310 nan 0.000 0.477 57 E N -0.088 120.115 120.200 0.005 0.000 2.703 57 E HA 0.240 4.590 4.350 -0.000 0.000 0.214 57 E C -0.741 175.838 176.600 -0.034 0.000 0.944 57 E CA -0.410 55.986 56.400 -0.007 0.000 1.299 57 E CB 0.498 30.195 29.700 -0.005 0.000 1.189 57 E HN 0.415 nan 8.360 nan 0.000 0.597 58 I N 3.378 123.920 120.570 -0.047 0.000 2.304 58 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 58 I C -2.359 173.749 176.117 -0.016 0.000 1.018 58 I CA -3.021 58.209 61.300 -0.115 0.000 1.260 58 I CB 0.116 38.032 38.000 -0.139 0.000 1.390 58 I HN -0.250 nan 8.210 nan 0.000 0.475 59 P HA -0.009 nan 4.420 nan 0.000 0.265 59 P C 0.942 178.352 177.300 0.184 0.000 1.187 59 P CA 0.083 63.270 63.100 0.146 0.000 0.766 59 P CB 0.719 32.562 31.700 0.239 0.000 0.820 60 E N 3.214 123.476 120.200 0.103 0.000 2.331 60 E HA -0.264 4.086 4.350 -0.000 0.000 0.199 60 E C 1.575 178.214 176.600 0.066 0.000 1.008 60 E CA 0.787 57.227 56.400 0.068 0.000 0.843 60 E CB 0.051 29.770 29.700 0.032 0.000 0.761 60 E HN 0.358 nan 8.360 nan 0.000 0.507 61 R N -0.551 120.001 120.500 0.087 0.000 2.189 61 R HA -0.051 4.289 4.340 -0.000 0.000 0.223 61 R C 0.074 176.302 176.300 -0.119 0.000 1.092 61 R CA 0.447 56.529 56.100 -0.030 0.000 0.989 61 R CB -0.343 29.908 30.300 -0.082 0.000 0.876 61 R HN -0.036 nan 8.270 nan 0.000 0.457 62 F N 2.183 122.087 119.950 -0.076 0.000 2.439 62 F HA 0.175 4.702 4.527 -0.000 0.000 0.356 62 F C 0.277 175.996 175.800 -0.135 0.000 1.161 62 F CA -0.277 57.653 58.000 -0.116 0.000 1.151 62 F CB 1.287 40.240 39.000 -0.078 0.000 1.222 62 F HN -0.047 nan 8.300 nan 0.000 0.558 63 S N 3.397 119.050 115.700 -0.079 0.000 2.520 63 S HA 0.665 5.135 4.470 -0.000 0.000 0.324 63 S C 0.103 174.615 174.600 -0.147 0.000 1.069 63 S CA -0.615 57.528 58.200 -0.095 0.000 1.121 63 S CB 0.258 63.397 63.200 -0.103 0.000 0.971 63 S HN 0.752 nan 8.310 nan 0.000 0.463 64 G N 2.930 111.659 108.800 -0.119 0.000 2.395 64 G HA2 0.568 4.528 3.960 -0.000 0.000 0.283 64 G HA3 0.568 4.528 3.960 -0.000 0.000 0.283 64 G C -0.266 174.603 174.900 -0.053 0.000 1.178 64 G CA -0.279 44.751 45.100 -0.118 0.000 0.837 64 G HN 1.108 nan 8.290 nan 0.000 0.518 65 S N -0.407 115.289 115.700 -0.007 0.000 2.671 65 S HA 0.861 5.331 4.470 -0.000 0.000 0.277 65 S C -0.653 174.010 174.600 0.106 0.000 1.165 65 S CA -0.458 57.760 58.200 0.029 0.000 0.822 65 S CB 2.025 65.218 63.200 -0.011 0.000 1.150 65 S HN 1.383 nan 8.310 nan 0.000 0.479 66 S N -0.318 115.438 115.700 0.093 0.000 2.587 66 S HA 0.819 5.289 4.470 -0.000 0.000 0.269 66 S C -1.774 172.871 174.600 0.075 0.000 1.154 66 S CA 0.142 58.413 58.200 0.117 0.000 0.824 66 S CB 1.262 64.553 63.200 0.151 0.000 1.118 66 S HN 2.046 nan 8.310 nan 0.000 0.462 67 S N 0.917 116.660 115.700 0.071 0.000 2.674 67 S HA 0.528 4.998 4.470 -0.000 0.000 0.321 67 S C 0.312 174.940 174.600 0.046 0.000 0.934 67 S CA 0.755 58.983 58.200 0.047 0.000 0.827 67 S CB 0.056 63.278 63.200 0.035 0.000 1.041 67 S HN 2.624 nan 8.310 nan 0.000 0.470 68 G N 3.713 112.533 108.800 0.034 0.000 2.574 68 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.301 68 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.301 68 G C 0.605 175.532 174.900 0.044 0.000 1.166 68 G CA 1.263 46.382 45.100 0.032 0.000 0.971 68 G HN 2.159 nan 8.290 nan 0.000 0.542 69 T N -2.042 112.544 114.554 0.053 0.000 3.266 69 T HA 0.639 4.989 4.350 -0.000 0.000 0.278 69 T C 0.087 174.835 174.700 0.081 0.000 1.010 69 T CA 0.771 62.912 62.100 0.069 0.000 0.909 69 T CB 0.511 69.419 68.868 0.067 0.000 1.122 69 T HN 0.606 nan 8.240 nan 0.000 0.536 70 K N 1.253 121.706 120.400 0.087 0.000 2.578 70 K HA 0.696 5.016 4.320 -0.000 0.000 0.250 70 K C -1.202 175.487 176.600 0.148 0.000 0.955 70 K CA -0.539 55.813 56.287 0.108 0.000 0.825 70 K CB 1.914 34.464 32.500 0.083 0.000 1.151 70 K HN 0.312 nan 8.250 nan 0.000 0.432 71 A N 2.374 125.329 122.820 0.224 0.000 2.306 71 A HA 0.634 4.954 4.320 -0.000 0.000 0.314 71 A C -0.678 177.156 177.584 0.417 0.000 1.164 71 A CA -0.337 51.901 52.037 0.334 0.000 0.822 71 A CB 1.127 20.375 19.000 0.413 0.000 1.130 71 A HN 0.577 nan 8.150 nan 0.000 0.496 72 T N 2.660 117.365 114.554 0.253 0.000 2.949 72 T HA 0.395 4.745 4.350 -0.000 0.000 0.300 72 T C -0.813 173.666 174.700 -0.368 0.000 0.988 72 T CA -0.265 61.826 62.100 -0.015 0.000 0.993 72 T CB 0.863 69.704 68.868 -0.045 0.000 0.984 72 T HN 0.639 nan 8.240 nan 0.000 0.442 73 L N 4.189 124.826 121.223 -0.977 0.000 2.278 73 L HA 0.538 4.878 4.340 -0.000 0.000 0.287 73 L C -0.204 176.284 176.870 -0.637 0.000 1.072 73 L CA 0.413 54.599 54.840 -1.091 0.000 0.819 73 L CB 0.375 41.375 42.059 -1.765 0.000 1.176 73 L HN 0.553 nan 8.230 nan 0.000 0.435 74 T N 7.122 121.418 114.554 -0.429 0.000 2.770 74 T HA 0.517 4.867 4.350 -0.000 0.000 0.297 74 T C 0.103 174.579 174.700 -0.372 0.000 0.997 74 T CA -0.030 61.866 62.100 -0.339 0.000 0.949 74 T CB 0.194 68.925 68.868 -0.229 0.000 0.941 74 T HN 0.451 nan 8.240 nan 0.000 0.457 75 I N 2.911 123.213 120.570 -0.447 0.000 2.307 75 I HA 0.290 4.460 4.170 -0.000 0.000 0.289 75 I C 0.523 176.403 176.117 -0.395 0.000 1.021 75 I CA -0.433 60.515 61.300 -0.588 0.000 1.224 75 I CB 1.139 38.656 38.000 -0.806 0.000 1.376 75 I HN 0.495 nan 8.210 nan 0.000 0.470 76 S N 3.680 119.184 115.700 -0.327 0.000 2.646 76 S HA 0.511 4.981 4.470 -0.000 0.000 0.276 76 S C 0.875 175.366 174.600 -0.183 0.000 1.222 76 S CA -0.062 58.014 58.200 -0.207 0.000 1.014 76 S CB 1.567 64.678 63.200 -0.148 0.000 0.991 76 S HN 1.036 nan 8.310 nan 0.000 0.533 77 G N 1.194 109.922 108.800 -0.121 0.000 2.356 77 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.296 77 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.296 77 G C 0.282 175.129 174.900 -0.088 0.000 1.022 77 G CA -0.044 45.006 45.100 -0.083 0.000 0.961 77 G HN 1.258 nan 8.290 nan 0.000 0.510 78 A N -0.557 122.197 122.820 -0.109 0.000 2.616 78 A HA 0.379 4.699 4.320 -0.000 0.000 0.234 78 A C 0.805 178.374 177.584 -0.025 0.000 1.024 78 A CA 0.939 52.922 52.037 -0.090 0.000 0.758 78 A CB 0.274 19.232 19.000 -0.071 0.000 0.939 78 A HN 0.657 nan 8.150 nan 0.000 0.510 79 Q N 1.157 120.964 119.800 0.012 0.000 2.378 79 Q HA 0.391 4.731 4.340 -0.000 0.000 0.276 79 Q C 1.029 177.071 176.000 0.071 0.000 1.083 79 Q CA -0.837 54.995 55.803 0.049 0.000 0.856 79 Q CB 1.434 30.218 28.738 0.076 0.000 1.383 79 Q HN 0.459 nan 8.270 nan 0.000 0.458 80 V N 0.925 120.882 119.914 0.072 0.000 2.970 80 V HA -0.203 3.917 4.120 -0.000 0.000 0.260 80 V C 2.033 178.183 176.094 0.093 0.000 1.100 80 V CA 2.071 64.421 62.300 0.082 0.000 1.122 80 V CB -0.516 31.351 31.823 0.072 0.000 0.721 80 V HN 0.753 nan 8.190 nan 0.000 0.483 81 E N -0.533 119.728 120.200 0.101 0.000 2.385 81 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 81 E C 0.787 177.482 176.600 0.158 0.000 1.013 81 E CA 0.771 57.239 56.400 0.113 0.000 0.866 81 E CB -0.180 29.584 29.700 0.108 0.000 0.832 81 E HN 0.491 nan 8.360 nan 0.000 0.500 82 D N 1.798 122.316 120.400 0.196 0.000 2.363 82 D HA -0.038 4.602 4.640 -0.000 0.000 0.226 82 D C -0.088 176.363 176.300 0.252 0.000 1.020 82 D CA 0.381 54.567 54.000 0.309 0.000 0.892 82 D CB -0.035 40.912 40.800 0.246 0.000 0.900 82 D HN 0.382 nan 8.370 nan 0.000 0.531 83 E N 0.728 121.016 120.200 0.147 0.000 2.166 83 E HA 0.372 4.722 4.350 -0.000 0.000 0.279 83 E C -0.540 176.080 176.600 0.033 0.000 1.095 83 E CA -0.337 56.121 56.400 0.097 0.000 0.888 83 E CB 0.335 30.087 29.700 0.086 0.000 1.041 83 E HN 0.112 nan 8.360 nan 0.000 0.414 84 A N 4.468 127.265 122.820 -0.039 0.000 2.428 84 A HA 0.247 4.567 4.320 -0.000 0.000 0.304 84 A C -1.559 175.860 177.584 -0.274 0.000 1.085 84 A CA -0.910 51.032 52.037 -0.158 0.000 0.605 84 A CB 0.854 19.725 19.000 -0.215 0.000 1.393 84 A HN 0.602 nan 8.150 nan 0.000 0.541 85 D N 0.086 120.319 120.400 -0.278 0.000 2.210 85 D HA 0.564 5.204 4.640 -0.000 0.000 0.249 85 D C -1.545 174.513 176.300 -0.404 0.000 1.078 85 D CA 0.717 54.549 54.000 -0.279 0.000 0.875 85 D CB 1.066 41.757 40.800 -0.182 0.000 1.175 85 D HN 0.348 nan 8.370 nan 0.000 0.440 86 Y N 1.141 121.390 120.300 -0.085 0.000 2.376 86 Y HA 0.317 4.867 4.550 -0.000 0.000 0.340 86 Y C -0.585 175.354 175.900 0.065 0.000 0.965 86 Y CA -0.781 57.411 58.100 0.154 0.000 1.078 86 Y CB 1.273 39.896 38.460 0.273 0.000 1.193 86 Y HN 0.243 nan 8.280 nan 0.000 0.452 87 Y N 1.667 122.291 120.300 0.539 0.000 2.409 87 Y HA 0.551 5.101 4.550 -0.000 0.000 0.343 87 Y C 0.078 176.153 175.900 0.292 0.000 0.973 87 Y CA -1.413 56.917 58.100 0.384 0.000 1.064 87 Y CB 1.376 40.010 38.460 0.290 0.000 1.207 87 Y HN 0.724 nan 8.280 nan 0.000 0.452 88 c N 1.472 120.112 118.600 0.067 0.000 2.364 88 c HA 0.766 5.336 4.570 -0.000 0.000 0.356 88 c C -0.674 173.466 174.090 0.084 0.000 1.201 88 c CA -1.097 54.966 56.329 -0.444 0.000 2.227 88 c CB 0.092 41.971 42.510 -1.051 0.000 2.387 88 c HN 0.835 nan 8.230 nan 0.000 0.546 89 Y N 1.233 121.480 120.300 -0.089 0.000 2.536 89 Y HA 0.740 5.289 4.550 -0.000 0.000 0.347 89 Y C 0.076 175.888 175.900 -0.147 0.000 1.000 89 Y CA 0.285 58.272 58.100 -0.188 0.000 1.051 89 Y CB 1.935 40.300 38.460 -0.158 0.000 1.259 89 Y HN 1.154 nan 8.280 nan 0.000 0.468 90 S N 1.583 116.681 115.700 -1.004 0.000 2.979 90 S HA 0.456 4.926 4.470 -0.000 0.000 0.302 90 S C -2.547 171.632 174.600 -0.700 0.000 1.250 90 S CA -0.113 57.759 58.200 -0.546 0.000 1.148 90 S CB 0.609 63.736 63.200 -0.123 0.000 1.409 90 S HN 0.979 nan 8.310 nan 0.000 0.517 91 D N 0.756 120.995 120.400 -0.268 0.000 2.685 91 D HA 0.304 4.944 4.640 -0.000 0.000 0.236 91 D C -0.136 176.073 176.300 -0.152 0.000 1.233 91 D CA -0.645 53.239 54.000 -0.193 0.000 0.760 91 D CB 0.467 41.160 40.800 -0.178 0.000 1.410 91 D HN 0.797 nan 8.370 nan 0.000 0.439 92 I N -0.926 119.557 120.570 -0.146 0.000 3.246 92 I HA 0.053 4.223 4.170 -0.000 0.000 0.280 92 I C 1.553 177.540 176.117 -0.217 0.000 1.239 92 I CA -0.260 60.864 61.300 -0.294 0.000 1.336 92 I CB 0.254 38.176 38.000 -0.130 0.000 1.383 92 I HN 0.469 nan 8.210 nan 0.000 0.617 93 S N 1.042 116.592 115.700 -0.250 0.000 2.641 93 S HA -0.105 4.365 4.470 -0.000 0.000 0.239 93 S C 0.597 175.154 174.600 -0.072 0.000 0.972 93 S CA 0.909 59.018 58.200 -0.150 0.000 0.954 93 S CB -1.101 62.013 63.200 -0.144 0.000 0.767 93 S HN 0.939 nan 8.310 nan 0.000 0.539 94 N N -1.376 117.307 118.700 -0.029 0.000 2.160 94 N HA 0.207 4.946 4.740 -0.000 0.000 0.242 94 N C -0.777 174.762 175.510 0.047 0.000 1.204 94 N CA -0.289 52.777 53.050 0.027 0.000 0.813 94 N CB 0.224 38.755 38.487 0.073 0.000 1.384 94 N HN 0.351 nan 8.380 nan 0.000 0.476 95 Y N -0.437 119.819 120.300 -0.072 0.000 2.251 95 Y HA -0.009 4.541 4.550 -0.000 0.000 0.326 95 Y C -2.911 172.911 175.900 -0.131 0.000 1.413 95 Y CA -1.505 56.551 58.100 -0.073 0.000 1.878 95 Y CB -0.507 37.922 38.460 -0.052 0.000 1.215 95 Y HN -0.062 nan 8.280 nan 0.000 0.499 96 P HA 0.325 nan 4.420 nan 0.000 0.268 96 P C -0.506 176.602 177.300 -0.319 0.000 1.205 96 P CA 0.255 63.181 63.100 -0.291 0.000 0.771 96 P CB 1.305 32.924 31.700 -0.135 0.000 0.858 97 L N 2.390 123.247 121.223 -0.609 0.000 2.216 97 L HA 0.654 4.994 4.340 -0.000 0.000 0.260 97 L C -0.333 176.139 176.870 -0.664 0.000 1.036 97 L CA -0.692 53.913 54.840 -0.391 0.000 0.914 97 L CB 0.853 42.799 42.059 -0.188 0.000 1.501 97 L HN 0.218 nan 8.230 nan 0.000 0.485 98 F N -1.065 118.838 119.950 -0.078 0.000 2.650 98 F HA 0.536 5.063 4.527 -0.000 0.000 0.310 98 F C 0.449 176.264 175.800 0.025 0.000 1.112 98 F CA -0.852 57.146 58.000 -0.002 0.000 0.986 98 F CB 1.472 40.466 39.000 -0.010 0.000 1.285 98 F HN 0.391 nan 8.300 nan 0.000 0.440 99 G N 0.485 109.479 108.800 0.323 0.000 2.653 99 G HA2 0.400 4.360 3.960 -0.000 0.000 0.265 99 G HA3 0.400 4.360 3.960 -0.000 0.000 0.265 99 G C 1.011 176.069 174.900 0.263 0.000 1.237 99 G CA -0.100 45.120 45.100 0.201 0.000 0.946 99 G HN 0.990 nan 8.290 nan 0.000 0.522 100 G N -1.331 107.565 108.800 0.159 0.000 2.471 100 G HA2 0.429 4.389 3.960 -0.000 0.000 0.219 100 G HA3 0.429 4.389 3.960 -0.000 0.000 0.219 100 G C 1.037 176.036 174.900 0.166 0.000 1.125 100 G CA 1.052 46.240 45.100 0.148 0.000 0.775 100 G HN 2.049 nan 8.290 nan 0.000 0.548 101 G N -2.274 106.579 108.800 0.088 0.000 2.663 101 G HA2 0.238 4.198 3.960 -0.000 0.000 0.686 101 G HA3 0.238 4.198 3.960 -0.000 0.000 0.686 101 G C -0.619 174.184 174.900 -0.161 0.000 1.246 101 G CA -0.362 44.543 45.100 -0.325 0.000 0.795 101 G HN 0.716 nan 8.290 nan 0.000 0.627 102 T N 0.752 115.208 114.554 -0.163 0.000 2.912 102 T HA 0.611 4.961 4.350 -0.000 0.000 0.299 102 T C -0.253 174.437 174.700 -0.016 0.000 1.052 102 T CA -0.650 61.444 62.100 -0.011 0.000 0.996 102 T CB 1.995 70.930 68.868 0.111 0.000 1.070 102 T HN 0.764 nan 8.240 nan 0.000 0.465 103 K N 2.364 122.754 120.400 -0.017 0.000 2.211 103 K HA 0.646 4.966 4.320 -0.000 0.000 0.275 103 K C -1.340 175.271 176.600 0.018 0.000 1.024 103 K CA -0.827 55.446 56.287 -0.024 0.000 0.887 103 K CB 0.580 33.046 32.500 -0.057 0.000 1.084 103 K HN 0.395 nan 8.250 nan 0.000 0.463 104 L N 3.449 124.709 121.223 0.062 0.000 2.313 104 L HA 0.550 4.890 4.340 -0.000 0.000 0.283 104 L C -1.057 175.831 176.870 0.030 0.000 1.013 104 L CA 0.358 55.254 54.840 0.093 0.000 0.816 104 L CB 1.621 43.848 42.059 0.280 0.000 1.236 104 L HN 0.769 nan 8.230 nan 0.000 0.419 105 S N 3.035 118.728 115.700 -0.013 0.000 2.715 105 S HA 0.784 5.254 4.470 -0.000 0.000 0.307 105 S C 0.256 174.870 174.600 0.024 0.000 1.119 105 S CA -0.172 58.006 58.200 -0.036 0.000 0.937 105 S CB 1.909 65.010 63.200 -0.164 0.000 1.150 105 S HN 0.578 nan 8.310 nan 0.000 0.521 106 V N -1.698 118.265 119.914 0.082 0.000 4.791 106 V HA 0.819 4.938 4.120 -0.000 0.000 0.158 106 V C 0.492 176.699 176.094 0.188 0.000 1.013 106 V CA 0.304 62.676 62.300 0.120 0.000 1.393 106 V CB -0.521 31.368 31.823 0.110 0.000 2.056 106 V HN 0.940 nan 8.190 nan 0.000 0.477 107 G N -0.031 108.902 108.800 0.223 0.000 2.617 107 G HA2 0.694 4.654 3.960 -0.000 0.000 0.306 107 G HA3 0.694 4.654 3.960 -0.000 0.000 0.306 107 G C -1.360 173.548 174.900 0.013 0.000 1.360 107 G CA -0.289 44.905 45.100 0.157 0.000 0.983 107 G HN 0.723 nan 8.290 nan 0.000 0.496 108 Q N 0.696 120.424 119.800 -0.120 0.000 2.967 108 Q HA 0.064 4.404 4.340 -0.000 0.000 0.237 108 Q C -2.946 172.911 176.000 -0.238 0.000 0.993 108 Q CA -0.912 54.663 55.803 -0.380 0.000 0.888 108 Q CB 1.812 29.927 28.738 -1.037 0.000 2.137 108 Q HN 0.550 nan 8.270 nan 0.000 0.539 109 P HA -0.039 nan 4.420 nan 0.000 0.258 109 P C -0.804 176.532 177.300 0.060 0.000 1.187 109 P CA 0.372 63.452 63.100 -0.033 0.000 0.767 109 P CB 0.231 31.911 31.700 -0.033 0.000 0.770 110 K N 3.000 123.494 120.400 0.157 0.000 2.367 110 K HA 0.197 4.517 4.320 -0.000 0.000 0.275 110 K C -0.079 176.657 176.600 0.227 0.000 1.125 110 K CA -0.164 56.286 56.287 0.272 0.000 1.133 110 K CB -0.230 32.391 32.500 0.201 0.000 0.875 110 K HN 0.537 nan 8.250 nan 0.000 0.467 111 A N 3.574 126.562 122.820 0.281 0.000 2.312 111 A HA 0.660 4.980 4.320 -0.000 0.000 0.326 111 A C -0.569 177.072 177.584 0.096 0.000 1.172 111 A CA -0.615 51.523 52.037 0.167 0.000 0.821 111 A CB 1.363 20.452 19.000 0.148 0.000 1.166 111 A HN 0.817 nan 8.150 nan 0.000 0.493 112 A N 3.257 126.093 122.820 0.028 0.000 2.310 112 A HA 0.746 5.066 4.320 -0.000 0.000 0.299 112 A C -2.327 175.218 177.584 -0.065 0.000 1.147 112 A CA -1.726 50.268 52.037 -0.071 0.000 0.818 112 A CB 0.029 19.021 19.000 -0.013 0.000 1.096 112 A HN 0.673 nan 8.150 nan 0.000 0.495 113 P HA 0.119 nan 4.420 nan 0.000 0.271 113 P C -0.489 176.797 177.300 -0.023 0.000 1.216 113 P CA 0.068 63.147 63.100 -0.035 0.000 0.771 113 P CB 0.883 32.438 31.700 -0.241 0.000 0.864 114 S N 1.933 117.650 115.700 0.029 0.000 2.411 114 S HA 0.281 4.751 4.470 -0.000 0.000 0.294 114 S C 0.227 174.810 174.600 -0.028 0.000 1.115 114 S CA -0.553 57.646 58.200 -0.002 0.000 1.071 114 S CB 0.182 63.392 63.200 0.017 0.000 0.967 114 S HN 0.208 nan 8.310 nan 0.000 0.488 115 V N 4.101 123.972 119.914 -0.071 0.000 2.472 115 V HA 0.551 4.671 4.120 -0.000 0.000 0.290 115 V C 0.254 176.269 176.094 -0.132 0.000 1.037 115 V CA -0.464 61.771 62.300 -0.109 0.000 0.908 115 V CB 1.748 33.486 31.823 -0.141 0.000 0.985 115 V HN 0.788 nan 8.190 nan 0.000 0.454 116 T N 5.748 120.201 114.554 -0.168 0.000 2.881 116 T HA 0.583 4.933 4.350 -0.000 0.000 0.290 116 T C -1.077 173.417 174.700 -0.343 0.000 1.000 116 T CA -0.328 61.607 62.100 -0.275 0.000 0.978 116 T CB 1.546 70.235 68.868 -0.299 0.000 0.997 116 T HN 0.417 nan 8.240 nan 0.000 0.443 117 L N 3.860 124.852 121.223 -0.385 0.000 2.333 117 L HA 0.774 5.114 4.340 -0.000 0.000 0.280 117 L C -1.818 174.869 176.870 -0.305 0.000 1.004 117 L CA -0.614 54.075 54.840 -0.252 0.000 0.820 117 L CB 0.612 42.605 42.059 -0.109 0.000 1.247 117 L HN 0.505 nan 8.230 nan 0.000 0.416 118 F N 6.252 126.230 119.950 0.048 0.000 2.469 118 F HA 0.701 5.228 4.527 -0.000 0.000 0.332 118 F C -2.002 173.787 175.800 -0.018 0.000 1.103 118 F CA -1.966 56.048 58.000 0.024 0.000 0.979 118 F CB 1.493 40.498 39.000 0.007 0.000 1.137 118 F HN 0.406 nan 8.300 nan 0.000 0.463 119 P HA 0.335 nan 4.420 nan 0.000 0.280 119 P C -2.841 174.307 177.300 -0.252 0.000 1.272 119 P CA -2.062 60.974 63.100 -0.106 0.000 0.819 119 P CB 0.709 32.474 31.700 0.109 0.000 1.122 120 P HA 0.060 nan 4.420 nan 0.000 0.271 120 P C 0.099 177.251 177.300 -0.247 0.000 1.216 120 P CA 0.255 63.074 63.100 -0.468 0.000 0.776 120 P CB 0.145 31.396 31.700 -0.749 0.000 0.881 121 S N 0.852 116.463 115.700 -0.149 0.000 2.565 121 S HA 0.086 4.556 4.470 -0.000 0.000 0.276 121 S C 1.464 176.037 174.600 -0.044 0.000 1.326 121 S CA 0.077 58.233 58.200 -0.073 0.000 1.045 121 S CB 0.500 63.655 63.200 -0.075 0.000 0.918 121 S HN 0.484 nan 8.310 nan 0.000 0.505 122 S N 1.432 117.137 115.700 0.008 0.000 2.402 122 S HA -0.261 4.209 4.470 -0.000 0.000 0.233 122 S C 1.512 176.117 174.600 0.008 0.000 1.030 122 S CA 1.385 59.605 58.200 0.034 0.000 1.003 122 S CB -0.762 62.469 63.200 0.052 0.000 0.813 122 S HN 0.866 nan 8.310 nan 0.000 0.477 123 E N 1.297 121.491 120.200 -0.010 0.000 2.031 123 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 123 E C 2.235 178.817 176.600 -0.030 0.000 0.994 123 E CA 1.276 57.665 56.400 -0.018 0.000 0.800 123 E CB -0.234 29.451 29.700 -0.026 0.000 0.752 123 E HN 0.788 nan 8.360 nan 0.000 0.447 124 E N 0.244 120.414 120.200 -0.051 0.000 2.204 124 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 124 E C 2.067 178.635 176.600 -0.054 0.000 0.990 124 E CA 0.610 56.971 56.400 -0.064 0.000 0.821 124 E CB 0.005 29.647 29.700 -0.097 0.000 0.750 124 E HN 0.297 nan 8.360 nan 0.000 0.477 125 L N 0.521 121.720 121.223 -0.039 0.000 2.056 125 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 125 L C 2.675 179.549 176.870 0.006 0.000 1.078 125 L CA 0.762 55.598 54.840 -0.007 0.000 0.749 125 L CB -0.326 41.756 42.059 0.039 0.000 0.901 125 L HN 0.132 nan 8.230 nan 0.000 0.433 126 Q N -0.018 119.786 119.800 0.005 0.000 2.443 126 Q HA -0.135 4.205 4.340 -0.000 0.000 0.213 126 Q C 1.640 177.638 176.000 -0.002 0.000 0.982 126 Q CA 1.267 57.074 55.803 0.006 0.000 0.894 126 Q CB -0.085 28.655 28.738 0.004 0.000 0.947 126 Q HN 0.499 nan 8.270 nan 0.000 0.480 127 A N -0.081 122.732 122.820 -0.012 0.000 2.460 127 A HA 0.120 4.439 4.320 -0.000 0.000 0.258 127 A C 0.422 177.996 177.584 -0.017 0.000 1.300 127 A CA 0.142 52.169 52.037 -0.018 0.000 0.913 127 A CB -0.233 18.750 19.000 -0.029 0.000 1.031 127 A HN 0.452 nan 8.150 nan 0.000 0.512 128 N N -0.770 117.925 118.700 -0.007 0.000 2.738 128 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 128 N C -0.626 174.875 175.510 -0.015 0.000 1.047 128 N CA 1.465 54.514 53.050 -0.002 0.000 0.707 128 N CB -1.017 37.471 38.487 0.000 0.000 0.937 128 N HN 0.661 nan 8.380 nan 0.000 0.545 129 K N -0.786 119.596 120.400 -0.030 0.000 2.551 129 K HA 0.814 5.134 4.320 -0.000 0.000 0.269 129 K C -1.565 174.984 176.600 -0.085 0.000 0.949 129 K CA -0.394 55.861 56.287 -0.054 0.000 0.849 129 K CB 1.932 34.393 32.500 -0.065 0.000 1.411 129 K HN 0.115 nan 8.250 nan 0.000 0.432 130 A N 1.167 123.913 122.820 -0.123 0.000 2.427 130 A HA 0.707 5.026 4.320 -0.000 0.000 0.298 130 A C -1.237 176.200 177.584 -0.246 0.000 1.036 130 A CA -0.544 51.364 52.037 -0.215 0.000 0.701 130 A CB 1.755 20.626 19.000 -0.214 0.000 1.250 130 A HN 0.452 nan 8.150 nan 0.000 0.412 131 T N 2.556 116.944 114.554 -0.276 0.000 2.928 131 T HA 0.525 4.875 4.350 -0.000 0.000 0.296 131 T C -1.074 173.491 174.700 -0.225 0.000 1.000 131 T CA -0.266 61.705 62.100 -0.215 0.000 0.989 131 T CB 0.850 69.654 68.868 -0.107 0.000 1.005 131 T HN 0.402 nan 8.240 nan 0.000 0.442 132 L N 3.488 124.565 121.223 -0.243 0.000 2.295 132 L HA 0.647 4.987 4.340 -0.000 0.000 0.285 132 L C -0.318 176.583 176.870 0.051 0.000 1.035 132 L CA -0.503 54.256 54.840 -0.135 0.000 0.806 132 L CB 1.605 43.559 42.059 -0.175 0.000 1.214 132 L HN 0.414 nan 8.230 nan 0.000 0.426 133 V N 1.819 121.840 119.914 0.179 0.000 2.459 133 V HA 0.409 4.529 4.120 -0.000 0.000 0.295 133 V C -0.497 175.700 176.094 0.172 0.000 1.029 133 V CA -0.649 61.721 62.300 0.116 0.000 0.874 133 V CB 1.774 33.694 31.823 0.162 0.000 0.985 133 V HN 0.851 nan 8.190 nan 0.000 0.438 134 c N 6.998 125.646 118.600 0.081 0.000 2.301 134 c HA 0.654 5.224 4.570 -0.000 0.000 0.323 134 c C -0.300 173.742 174.090 -0.080 0.000 1.265 134 c CA -0.548 55.774 56.329 -0.012 0.000 1.503 134 c CB -0.542 41.907 42.510 -0.101 0.000 2.195 134 c HN 0.861 nan 8.230 nan 0.000 0.477 135 L N 7.526 128.712 121.223 -0.062 0.000 2.280 135 L HA 0.541 4.881 4.340 -0.000 0.000 0.287 135 L C -0.313 176.548 176.870 -0.015 0.000 1.023 135 L CA -0.267 54.563 54.840 -0.016 0.000 0.819 135 L CB 1.046 43.134 42.059 0.047 0.000 1.212 135 L HN 0.556 nan 8.230 nan 0.000 0.420 136 I N 2.465 123.053 120.570 0.029 0.000 2.312 136 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 136 I C 0.260 176.519 176.117 0.236 0.000 1.008 136 I CA 0.153 61.493 61.300 0.067 0.000 1.226 136 I CB 1.633 39.626 38.000 -0.012 0.000 1.371 136 I HN 0.507 nan 8.210 nan 0.000 0.468 137 S N 3.596 119.418 115.700 0.203 0.000 2.634 137 S HA 0.347 4.817 4.470 -0.000 0.000 0.296 137 S C -0.299 174.417 174.600 0.194 0.000 1.104 137 S CA -0.430 57.882 58.200 0.188 0.000 0.920 137 S CB 1.028 64.279 63.200 0.086 0.000 1.111 137 S HN 0.754 nan 8.310 nan 0.000 0.493 138 D N 1.019 121.460 120.400 0.069 0.000 2.751 138 D HA -0.170 4.470 4.640 -0.000 0.000 0.233 138 D C -0.486 175.864 176.300 0.083 0.000 1.149 138 D CA 1.320 55.339 54.000 0.031 0.000 0.682 138 D CB -1.578 39.245 40.800 0.038 0.000 1.068 138 D HN 0.398 nan 8.370 nan 0.000 0.429 139 F N -1.138 118.836 119.950 0.041 0.000 2.483 139 F HA 0.743 5.270 4.527 -0.000 0.000 0.329 139 F C -0.486 175.429 175.800 0.192 0.000 1.064 139 F CA -1.363 56.610 58.000 -0.046 0.000 0.986 139 F CB 1.230 40.041 39.000 -0.316 0.000 1.218 139 F HN -0.103 nan 8.300 nan 0.000 0.484 140 Y N 2.319 122.769 120.300 0.250 0.000 2.482 140 Y HA 0.466 5.016 4.550 -0.000 0.000 0.334 140 Y C -2.878 173.286 175.900 0.439 0.000 1.091 140 Y CA -2.369 55.901 58.100 0.283 0.000 1.027 140 Y CB 2.549 41.114 38.460 0.175 0.000 1.306 140 Y HN 0.540 nan 8.280 nan 0.000 0.446 141 P HA 0.155 nan 4.420 nan 0.000 0.274 141 P C 0.040 177.055 177.300 -0.476 0.000 1.246 141 P CA -0.123 62.428 63.100 -0.914 0.000 0.795 141 P CB 0.945 32.259 31.700 -0.644 0.000 1.006 142 G N 0.207 108.314 108.800 -1.155 0.000 2.819 142 G HA2 0.355 4.315 3.960 -0.000 0.000 0.272 142 G HA3 0.355 4.315 3.960 -0.000 0.000 0.272 142 G C 0.061 174.794 174.900 -0.278 0.000 0.701 142 G CA 0.079 44.451 45.100 -1.213 0.000 2.095 142 G HN 0.721 nan 8.290 nan 0.000 0.577 143 A N 0.421 123.296 122.820 0.091 0.000 2.465 143 A HA 0.751 5.071 4.320 -0.000 0.000 0.292 143 A C -0.520 177.058 177.584 -0.010 0.000 1.041 143 A CA -0.247 51.794 52.037 0.007 0.000 0.718 143 A CB 1.561 20.488 19.000 -0.122 0.000 1.266 143 A HN 1.480 nan 8.150 nan 0.000 0.403 144 V N -1.146 118.720 119.914 -0.081 0.000 3.181 144 V HA 0.956 5.076 4.120 -0.000 0.000 0.308 144 V C -0.507 175.521 176.094 -0.110 0.000 1.214 144 V CA -0.633 61.564 62.300 -0.171 0.000 1.053 144 V CB 1.525 33.084 31.823 -0.440 0.000 1.069 144 V HN 0.847 nan 8.190 nan 0.000 0.441 145 T N 1.335 115.822 114.554 -0.112 0.000 2.848 145 T HA 0.713 5.063 4.350 -0.000 0.000 0.285 145 T C -0.975 173.668 174.700 -0.094 0.000 0.995 145 T CA -0.333 61.722 62.100 -0.074 0.000 0.970 145 T CB 1.561 70.394 68.868 -0.059 0.000 0.976 145 T HN 0.841 nan 8.240 nan 0.000 0.441 146 V N 2.734 122.611 119.914 -0.062 0.000 2.444 146 V HA 0.841 4.961 4.120 -0.000 0.000 0.294 146 V C -0.128 175.934 176.094 -0.052 0.000 1.022 146 V CA -0.895 61.344 62.300 -0.102 0.000 0.850 146 V CB 1.367 33.156 31.823 -0.057 0.000 0.992 146 V HN 1.044 nan 8.190 nan 0.000 0.426 147 A N 4.483 127.220 122.820 -0.137 0.000 2.330 147 A HA 0.833 5.153 4.320 -0.000 0.000 0.313 147 A C -1.449 176.064 177.584 -0.118 0.000 1.124 147 A CA -0.501 51.514 52.037 -0.037 0.000 0.774 147 A CB 0.809 19.793 19.000 -0.027 0.000 1.198 147 A HN 0.769 nan 8.150 nan 0.000 0.465 148 W N 1.898 123.215 121.300 0.028 0.000 2.512 148 W HA 0.614 5.273 4.660 -0.000 0.000 0.335 148 W C 0.133 176.684 176.519 0.053 0.000 1.088 148 W CA -0.261 57.117 57.345 0.054 0.000 1.236 148 W CB 1.545 31.052 29.460 0.079 0.000 1.307 148 W HN 0.377 nan 8.180 nan 0.000 0.567 149 K N 1.913 122.493 120.400 0.300 0.000 2.378 149 K HA 0.689 5.008 4.320 -0.000 0.000 0.252 149 K C -1.073 175.554 176.600 0.045 0.000 0.931 149 K CA -0.986 55.384 56.287 0.138 0.000 0.794 149 K CB 2.059 34.590 32.500 0.051 0.000 1.181 149 K HN 0.487 nan 8.250 nan 0.000 0.425 150 A N 2.704 125.455 122.820 -0.115 0.000 2.322 150 A HA 0.367 4.687 4.320 -0.000 0.000 0.327 150 A C -0.281 177.148 177.584 -0.258 0.000 1.394 150 A CA -0.233 51.483 52.037 -0.536 0.000 0.921 150 A CB -0.032 18.647 19.000 -0.534 0.000 1.153 150 A HN 0.830 nan 8.150 nan 0.000 0.523 151 D N 1.639 121.879 120.400 -0.266 0.000 2.837 151 D HA -0.186 4.454 4.640 -0.000 0.000 0.230 151 D C 0.647 176.919 176.300 -0.046 0.000 1.152 151 D CA 1.744 55.688 54.000 -0.094 0.000 0.736 151 D CB -1.354 39.442 40.800 -0.006 0.000 1.084 151 D HN 0.921 nan 8.370 nan 0.000 0.429 152 S N -2.591 113.083 115.700 -0.044 0.000 2.659 152 S HA -0.201 4.269 4.470 -0.000 0.000 0.264 152 S C 0.239 174.837 174.600 -0.004 0.000 1.310 152 S CA 1.046 59.236 58.200 -0.017 0.000 1.262 152 S CB -0.863 62.328 63.200 -0.014 0.000 1.548 152 S HN 0.564 nan 8.310 nan 0.000 0.657 153 S N 2.559 118.257 115.700 -0.002 0.000 2.475 153 S HA 0.646 5.116 4.470 -0.000 0.000 0.298 153 S C -2.277 172.341 174.600 0.031 0.000 1.119 153 S CA -1.635 56.577 58.200 0.019 0.000 1.085 153 S CB 1.279 64.499 63.200 0.033 0.000 1.028 153 S HN 0.186 nan 8.310 nan 0.000 0.489 154 P HA 0.455 nan 4.420 nan 0.000 0.277 154 P C -0.711 176.639 177.300 0.083 0.000 1.276 154 P CA -0.415 62.727 63.100 0.070 0.000 0.788 154 P CB 0.328 32.064 31.700 0.060 0.000 1.114 155 I N -5.484 115.153 120.570 0.110 0.000 2.800 155 I HA 0.406 4.576 4.170 -0.000 0.000 0.294 155 I C -0.256 175.925 176.117 0.107 0.000 1.538 155 I CA -0.988 60.375 61.300 0.104 0.000 1.010 155 I CB 2.192 40.263 38.000 0.118 0.000 1.381 155 I HN 0.093 nan 8.210 nan 0.000 0.462 156 K N 2.743 123.188 120.400 0.075 0.000 2.474 156 K HA 0.524 4.844 4.320 -0.000 0.000 0.202 156 K C 0.542 177.162 176.600 0.034 0.000 1.248 156 K CA 0.661 56.987 56.287 0.065 0.000 0.946 156 K CB 1.055 33.589 32.500 0.057 0.000 1.102 156 K HN 0.792 nan 8.250 nan 0.000 0.541 157 A N 0.647 123.483 122.820 0.027 0.000 2.438 157 A HA 0.489 4.809 4.320 -0.000 0.000 0.280 157 A C 0.792 178.359 177.584 -0.027 0.000 1.160 157 A CA 0.674 52.715 52.037 0.007 0.000 0.821 157 A CB -0.839 18.172 19.000 0.018 0.000 1.101 157 A HN 0.557 nan 8.150 nan 0.000 0.515 158 G N 1.358 110.128 108.800 -0.050 0.000 2.143 158 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.175 158 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.175 158 G C -0.172 174.629 174.900 -0.165 0.000 1.004 158 G CA -0.102 44.936 45.100 -0.104 0.000 0.671 158 G HN 1.387 nan 8.290 nan 0.000 0.512 159 V N 0.734 120.582 119.914 -0.110 0.000 2.448 159 V HA 0.726 4.846 4.120 -0.000 0.000 0.295 159 V C -0.528 175.572 176.094 0.009 0.000 1.025 159 V CA -0.954 61.279 62.300 -0.112 0.000 0.859 159 V CB 1.868 33.668 31.823 -0.039 0.000 0.988 159 V HN 0.221 nan 8.190 nan 0.000 0.431 160 E N 2.518 122.754 120.200 0.061 0.000 2.220 160 E HA 0.499 4.849 4.350 -0.000 0.000 0.256 160 E C -0.788 175.938 176.600 0.211 0.000 0.881 160 E CA -0.310 56.162 56.400 0.120 0.000 0.766 160 E CB 2.250 32.010 29.700 0.099 0.000 1.187 160 E HN 0.664 nan 8.360 nan 0.000 0.419 161 T N 1.736 116.397 114.554 0.178 0.000 2.829 161 T HA 0.411 4.761 4.350 -0.000 0.000 0.280 161 T C 0.335 175.128 174.700 0.155 0.000 0.999 161 T CA -0.680 61.531 62.100 0.184 0.000 0.983 161 T CB 1.348 70.314 68.868 0.163 0.000 0.968 161 T HN 0.445 nan 8.240 nan 0.000 0.446 162 T N 0.434 115.086 114.554 0.163 0.000 2.816 162 T HA 0.412 4.762 4.350 -0.000 0.000 0.282 162 T C 0.387 175.168 174.700 0.136 0.000 0.993 162 T CA -0.646 61.544 62.100 0.149 0.000 0.994 162 T CB 0.468 69.435 68.868 0.165 0.000 1.025 162 T HN 0.392 nan 8.240 nan 0.000 0.529 163 T N 3.111 117.742 114.554 0.130 0.000 2.889 163 T HA 0.384 4.734 4.350 -0.000 0.000 0.291 163 T C -2.271 172.537 174.700 0.180 0.000 0.995 163 T CA -0.691 61.489 62.100 0.132 0.000 1.092 163 T CB 0.507 69.440 68.868 0.108 0.000 0.954 163 T HN 0.493 nan 8.240 nan 0.000 0.506 164 P HA 0.077 nan 4.420 nan 0.000 0.261 164 P C -0.864 176.626 177.300 0.317 0.000 1.173 164 P CA 0.194 63.501 63.100 0.344 0.000 0.760 164 P CB 0.411 32.292 31.700 0.302 0.000 0.783 165 S N 2.924 118.780 115.700 0.260 0.000 2.503 165 S HA 0.398 4.868 4.470 -0.000 0.000 0.301 165 S C -0.588 173.941 174.600 -0.118 0.000 1.087 165 S CA -0.935 57.325 58.200 0.100 0.000 1.042 165 S CB 0.732 63.970 63.200 0.063 0.000 1.043 165 S HN 0.284 nan 8.310 nan 0.000 0.489 166 K N 3.408 123.620 120.400 -0.313 0.000 2.276 166 K HA 0.259 4.579 4.320 -0.000 0.000 0.285 166 K C 0.149 176.540 176.600 -0.347 0.000 1.062 166 K CA -0.347 55.539 56.287 -0.668 0.000 0.918 166 K CB 0.447 32.585 32.500 -0.603 0.000 1.055 166 K HN 0.716 nan 8.250 nan 0.000 0.477 167 Q N 1.289 120.893 119.800 -0.327 0.000 2.407 167 Q HA 0.086 4.426 4.340 -0.000 0.000 0.214 167 Q C 0.465 176.376 176.000 -0.149 0.000 1.043 167 Q CA -0.541 55.156 55.803 -0.176 0.000 0.983 167 Q CB 0.641 29.296 28.738 -0.138 0.000 1.211 167 Q HN 0.802 nan 8.270 nan 0.000 0.564 171 N N 0.311 118.949 118.700 -0.102 0.000 2.690 171 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 171 N C -0.593 174.886 175.510 -0.050 0.000 1.125 171 N CA 1.346 54.336 53.050 -0.100 0.000 0.794 171 N CB -0.382 38.076 38.487 -0.048 0.000 1.152 171 N HN 0.612 nan 8.380 nan 0.000 0.571 172 K N -0.500 119.849 120.400 -0.085 0.000 2.267 172 K HA 0.478 4.798 4.320 -0.000 0.000 0.236 172 K C -0.594 175.862 176.600 -0.239 0.000 1.030 172 K CA -0.384 55.924 56.287 0.034 0.000 0.930 172 K CB 0.624 33.127 32.500 0.004 0.000 1.182 172 K HN -0.071 nan 8.250 nan 0.000 0.474 173 Y N -0.431 119.558 120.300 -0.519 0.000 2.468 173 Y HA 0.508 5.058 4.550 -0.000 0.000 0.342 173 Y C -0.151 175.131 175.900 -1.029 0.000 1.021 173 Y CA -0.881 56.717 58.100 -0.837 0.000 1.079 173 Y CB 2.074 39.913 38.460 -1.035 0.000 1.226 173 Y HN 0.565 nan 8.280 nan 0.000 0.460 174 A N 1.402 124.068 122.820 -0.256 0.000 2.355 174 A HA 0.984 5.304 4.320 -0.000 0.000 0.324 174 A C -1.105 176.665 177.584 0.310 0.000 1.117 174 A CA -0.245 51.837 52.037 0.075 0.000 0.785 174 A CB 1.064 20.086 19.000 0.037 0.000 1.254 174 A HN 0.944 nan 8.150 nan 0.000 0.453 175 A N 0.595 123.648 122.820 0.390 0.000 2.594 175 A HA 0.910 5.230 4.320 -0.000 0.000 0.291 175 A C -0.533 177.141 177.584 0.151 0.000 1.105 175 A CA -0.019 52.189 52.037 0.284 0.000 0.694 175 A CB 1.337 20.517 19.000 0.299 0.000 1.291 175 A HN 2.010 nan 8.150 nan 0.000 0.410 176 S N -0.180 115.583 115.700 0.104 0.000 2.546 176 S HA 0.783 5.253 4.470 -0.000 0.000 0.272 176 S C -0.728 173.863 174.600 -0.015 0.000 1.140 176 S CA -0.436 57.764 58.200 0.001 0.000 0.920 176 S CB 1.458 64.670 63.200 0.020 0.000 1.083 176 S HN 1.699 nan 8.310 nan 0.000 0.476 177 S N 1.321 116.950 115.700 -0.117 0.000 2.538 177 S HA 0.772 5.242 4.470 -0.000 0.000 0.288 177 S C -1.935 172.639 174.600 -0.042 0.000 1.108 177 S CA -0.526 57.727 58.200 0.088 0.000 0.971 177 S CB 0.651 64.042 63.200 0.318 0.000 1.041 177 S HN 0.609 nan 8.310 nan 0.000 0.483 178 Y N 2.654 123.041 120.300 0.144 0.000 2.446 178 Y HA 0.664 5.214 4.550 -0.000 0.000 0.345 178 Y C -0.418 175.222 175.900 -0.434 0.000 0.984 178 Y CA -1.023 57.030 58.100 -0.078 0.000 1.058 178 Y CB 1.752 40.169 38.460 -0.072 0.000 1.220 178 Y HN 0.580 nan 8.280 nan 0.000 0.455 179 L N 2.477 123.299 121.223 -0.668 0.000 2.318 179 L HA 0.583 4.923 4.340 -0.000 0.000 0.277 179 L C -0.706 175.866 176.870 -0.496 0.000 1.008 179 L CA -0.155 54.134 54.840 -0.918 0.000 0.846 179 L CB 1.107 42.154 42.059 -1.687 0.000 1.220 179 L HN 0.515 nan 8.230 nan 0.000 0.423 180 S N 5.833 121.343 115.700 -0.316 0.000 2.465 180 S HA 0.694 5.164 4.470 -0.000 0.000 0.279 180 S C -0.193 174.285 174.600 -0.204 0.000 1.201 180 S CA -0.372 57.693 58.200 -0.226 0.000 1.053 180 S CB 0.292 63.400 63.200 -0.153 0.000 0.953 180 S HN 0.566 nan 8.310 nan 0.000 0.488 181 L N 2.089 123.188 121.223 -0.206 0.000 2.256 181 L HA 0.645 4.985 4.340 -0.000 0.000 0.261 181 L C 0.386 177.215 176.870 -0.067 0.000 1.022 181 L CA -1.077 53.680 54.840 -0.138 0.000 0.828 181 L CB 1.969 43.911 42.059 -0.195 0.000 1.374 181 L HN 0.534 nan 8.230 nan 0.000 0.436 182 T N -3.640 110.918 114.554 0.007 0.000 2.829 182 T HA 0.328 4.678 4.350 -0.000 0.000 0.282 182 T C -2.215 172.542 174.700 0.095 0.000 0.990 182 T CA -1.985 60.137 62.100 0.037 0.000 1.028 182 T CB 1.625 70.525 68.868 0.053 0.000 0.951 182 T HN 0.260 nan 8.240 nan 0.000 0.460 183 P HA -0.146 nan 4.420 nan 0.000 0.219 183 P C 1.327 178.747 177.300 0.200 0.000 1.144 183 P CA 0.956 64.153 63.100 0.162 0.000 0.806 183 P CB 0.153 31.916 31.700 0.105 0.000 0.771 184 E N -0.672 119.613 120.200 0.143 0.000 2.112 184 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 184 E C 2.008 178.712 176.600 0.173 0.000 0.979 184 E CA 1.053 57.529 56.400 0.128 0.000 0.814 184 E CB -0.500 29.253 29.700 0.088 0.000 0.762 184 E HN 0.465 nan 8.360 nan 0.000 0.460 185 Q N -0.315 119.617 119.800 0.221 0.000 2.137 185 Q HA -0.041 4.299 4.340 -0.000 0.000 0.198 185 Q C 1.981 178.259 176.000 0.464 0.000 0.960 185 Q CA 0.530 56.539 55.803 0.343 0.000 0.847 185 Q CB -0.179 28.741 28.738 0.303 0.000 0.915 185 Q HN 0.406 nan 8.270 nan 0.000 0.448 186 W N 2.225 123.597 121.300 0.120 0.000 2.321 186 W HA -0.240 4.420 4.660 -0.000 0.000 0.306 186 W C 1.128 177.776 176.519 0.215 0.000 1.217 186 W CA 1.239 58.638 57.345 0.091 0.000 1.257 186 W CB 0.136 29.587 29.460 -0.015 0.000 1.145 186 W HN 0.026 nan 8.180 nan 0.000 0.509 187 K N 0.077 120.493 120.400 0.025 0.000 2.305 187 K HA -0.093 4.227 4.320 -0.000 0.000 0.199 187 K C 2.298 178.878 176.600 -0.035 0.000 1.047 187 K CA 0.875 57.077 56.287 -0.143 0.000 0.976 187 K CB -0.119 32.354 32.500 -0.044 0.000 0.765 187 K HN -0.007 nan 8.250 nan 0.000 0.474 188 S N 0.797 116.554 115.700 0.094 0.000 2.378 188 S HA -0.150 4.320 4.470 -0.000 0.000 0.221 188 S C 0.842 175.421 174.600 -0.036 0.000 1.037 188 S CA 1.222 59.445 58.200 0.038 0.000 1.069 188 S CB -0.221 63.028 63.200 0.083 0.000 1.006 188 S HN 0.300 nan 8.310 nan 0.000 0.423 189 H N 0.587 119.663 119.070 0.010 0.000 2.598 189 H HA 0.392 4.948 4.556 -0.000 0.000 0.371 189 H C 1.535 176.788 175.328 -0.125 0.000 1.468 189 H CA 0.482 56.481 56.048 -0.081 0.000 1.454 189 H CB 0.243 29.881 29.762 -0.207 0.000 1.579 189 H HN 0.458 nan 8.280 nan 0.000 0.611 190 R N -0.564 119.932 120.500 -0.007 0.000 2.476 190 R HA 0.279 4.618 4.340 -0.000 0.000 0.276 190 R C -0.761 175.499 176.300 -0.066 0.000 0.941 190 R CA 0.134 56.193 56.100 -0.068 0.000 1.088 190 R CB 0.465 30.730 30.300 -0.057 0.000 1.216 190 R HN 0.467 nan 8.270 nan 0.000 0.533 191 S N -0.596 115.066 115.700 -0.064 0.000 2.579 191 S HA 0.385 4.854 4.470 -0.000 0.000 0.290 191 S C -1.613 172.951 174.600 -0.060 0.000 1.123 191 S CA -0.946 57.254 58.200 0.001 0.000 0.894 191 S CB 0.750 63.952 63.200 0.003 0.000 1.095 191 S HN 0.192 nan 8.310 nan 0.000 0.450 192 Y N 1.551 121.957 120.300 0.176 0.000 2.409 192 Y HA 0.728 5.278 4.550 -0.000 0.000 0.343 192 Y C 0.343 176.373 175.900 0.217 0.000 0.973 192 Y CA -0.151 58.089 58.100 0.234 0.000 1.064 192 Y CB 2.607 41.295 38.460 0.380 0.000 1.207 192 Y HN 1.022 nan 8.280 nan 0.000 0.452 193 S N 0.890 116.764 115.700 0.290 0.000 2.570 193 S HA 0.595 5.065 4.470 -0.000 0.000 0.286 193 S C -1.327 173.234 174.600 -0.066 0.000 1.099 193 S CA -0.918 57.349 58.200 0.112 0.000 0.913 193 S CB 1.600 64.812 63.200 0.020 0.000 1.085 193 S HN 0.770 nan 8.310 nan 0.000 0.480 194 c N 3.782 122.165 118.600 -0.362 0.000 2.293 194 c HA 0.653 5.223 4.570 -0.000 0.000 0.323 194 c C -0.423 173.362 174.090 -0.508 0.000 1.240 194 c CA -0.289 55.521 56.329 -0.864 0.000 1.497 194 c CB -0.411 41.347 42.510 -1.254 0.000 2.171 194 c HN 0.971 nan 8.230 nan 0.000 0.465 195 Q N 5.015 124.566 119.800 -0.417 0.000 2.348 195 Q HA 0.662 5.002 4.340 -0.000 0.000 0.265 195 Q C -1.458 174.391 176.000 -0.251 0.000 0.998 195 Q CA -0.649 54.997 55.803 -0.261 0.000 0.831 195 Q CB 1.584 30.225 28.738 -0.163 0.000 1.251 195 Q HN 0.539 nan 8.270 nan 0.000 0.456 196 V N 3.457 123.236 119.914 -0.225 0.000 2.364 196 V HA 0.346 4.466 4.120 -0.000 0.000 0.272 196 V C 0.238 176.245 176.094 -0.145 0.000 1.036 196 V CA -0.400 61.776 62.300 -0.205 0.000 0.880 196 V CB 1.130 32.811 31.823 -0.237 0.000 0.991 196 V HN 0.946 nan 8.190 nan 0.000 0.460 197 T N 1.557 116.042 114.554 -0.115 0.000 2.771 197 T HA 0.544 4.894 4.350 -0.000 0.000 0.281 197 T C -0.649 174.030 174.700 -0.035 0.000 0.982 197 T CA -0.556 61.504 62.100 -0.067 0.000 0.978 197 T CB 1.156 69.987 68.868 -0.061 0.000 0.930 197 T HN 0.796 nan 8.240 nan 0.000 0.447 198 H N 2.904 121.896 119.070 -0.131 0.000 3.181 198 H HA 0.208 4.764 4.556 -0.000 0.000 0.331 198 H C -0.625 174.662 175.328 -0.067 0.000 0.988 198 H CA -0.291 55.681 56.048 -0.128 0.000 1.449 198 H CB 0.883 30.531 29.762 -0.190 0.000 1.749 198 H HN 0.872 nan 8.280 nan 0.000 0.501 199 E N 3.075 123.097 120.200 -0.297 0.000 2.340 199 E HA -0.164 4.186 4.350 -0.000 0.000 0.240 199 E C 0.664 177.230 176.600 -0.056 0.000 1.154 199 E CA 1.300 57.581 56.400 -0.199 0.000 0.717 199 E CB -1.749 27.839 29.700 -0.186 0.000 1.250 199 E HN 1.250 nan 8.360 nan 0.000 0.386 204 T N 2.031 116.575 114.554 -0.018 0.000 2.881 204 T HA 0.548 4.898 4.350 -0.000 0.000 0.291 204 T C -0.756 173.911 174.700 -0.054 0.000 0.990 204 T CA -0.510 61.565 62.100 -0.042 0.000 0.976 204 T CB 1.267 70.108 68.868 -0.045 0.000 0.970 204 T HN 0.404 nan 8.240 nan 0.000 0.438 205 V N 3.323 123.190 119.914 -0.078 0.000 2.398 205 V HA 0.530 4.650 4.120 -0.000 0.000 0.286 205 V C 0.143 176.168 176.094 -0.114 0.000 1.026 205 V CA -0.667 61.580 62.300 -0.088 0.000 0.868 205 V CB 1.539 33.304 31.823 -0.098 0.000 0.982 205 V HN 0.878 nan 8.190 nan 0.000 0.443 206 E N 4.468 124.608 120.200 -0.101 0.000 2.325 206 E HA 0.354 4.704 4.350 -0.000 0.000 0.248 206 E C -0.946 175.594 176.600 -0.100 0.000 0.912 206 E CA -0.599 55.732 56.400 -0.116 0.000 0.782 206 E CB 1.109 30.754 29.700 -0.092 0.000 1.264 206 E HN 0.605 nan 8.360 nan 0.000 0.417 207 K N 2.160 122.485 120.400 -0.125 0.000 2.156 207 K HA 0.411 4.731 4.320 -0.000 0.000 0.271 207 K C -0.506 176.055 176.600 -0.065 0.000 0.995 207 K CA -0.340 55.890 56.287 -0.095 0.000 0.890 207 K CB 1.936 34.365 32.500 -0.118 0.000 1.073 207 K HN 0.333 nan 8.250 nan 0.000 0.454 208 T N 0.958 115.505 114.554 -0.012 0.000 2.924 208 T HA 0.527 4.877 4.350 -0.000 0.000 0.291 208 T C -0.843 173.917 174.700 0.101 0.000 1.045 208 T CA -0.819 61.312 62.100 0.052 0.000 1.015 208 T CB 1.704 70.599 68.868 0.045 0.000 1.103 208 T HN 0.441 nan 8.240 nan 0.000 0.496 209 V N -1.387 118.645 119.914 0.197 0.000 3.007 209 V HA 1.050 5.170 4.120 -0.000 0.000 0.311 209 V C -1.126 175.150 176.094 0.304 0.000 1.120 209 V CA -1.266 61.188 62.300 0.257 0.000 0.980 209 V CB 1.453 33.479 31.823 0.339 0.000 1.033 209 V HN 1.225 nan 8.190 nan 0.000 0.429 210 A N 3.359 126.315 122.820 0.228 0.000 2.455 210 A HA 0.943 5.263 4.320 -0.000 0.000 0.300 210 A C -3.025 174.551 177.584 -0.013 0.000 1.040 210 A CA -1.658 50.416 52.037 0.060 0.000 0.697 210 A CB 1.754 20.765 19.000 0.018 0.000 1.265 210 A HN 0.802 nan 8.150 nan 0.000 0.407 211 P HA 0.212 nan 4.420 nan 0.000 0.256 211 P C -0.217 177.051 177.300 -0.054 0.000 1.189 211 P CA 1.054 64.003 63.100 -0.252 0.000 0.808 211 P CB 0.201 31.517 31.700 -0.640 0.000 0.793 212 T N 0.000 114.592 114.554 0.063 0.000 3.816 212 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 212 T CA 0.000 62.135 62.100 0.058 0.000 1.349 212 T CB 0.000 68.894 68.868 0.044 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658