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 1wno_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASSGYRSVVY FVNWAIYGRN HNPQDLPVER LTHVLYAFAN VRPETGEVYM DATA SEQUENCE TDSWADIEKH YPGDSWSDTG NNVYGCIKQL YLLKKQNRNL KVLLSIGGWT DATA SEQUENCE YSPNFAPAAS TDAGRKNFAK TAVKLLQDLG FDGLDIDWEY PENDQQANDF DATA SEQUENCE VLLLREVRTA LDSYSAANAG GQHFLLTVAS PAGPDKIKVL HLKDMDQQLD DATA SEQUENCE FWNLMAYDYA GSFSSLSGHQ ANVYNDTSNP LSTPFNTQTA LDLYRAGGVP DATA SEQUENCE ANKIVLGMPL YGRSFANTDG PGKPYNGVGQ GSWENGVWDY KALPQAGATE DATA SEQUENCE HVLPDIMASY SYDATNKFLI SYDNPQVANL KSGYIKSLGL GGAMWWDSSS DATA SEQUENCE DKTGSDSLIT TVVNALGGTG VFEQSQNELD YPVSQYDNLR NGMQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 S N 0.762 116.473 115.700 0.019 0.000 2.568 2 S HA 0.878 5.348 4.470 -0.000 0.000 0.293 2 S C 0.244 174.852 174.600 0.012 0.000 1.089 2 S CA -0.402 57.804 58.200 0.011 0.000 0.945 2 S CB 1.659 64.864 63.200 0.009 0.000 1.077 2 S HN 0.918 nan 8.310 nan 0.000 0.485 3 S N 0.649 116.345 115.700 -0.006 0.000 2.606 3 S HA 0.808 5.278 4.470 -0.000 0.000 0.257 3 S C 0.698 175.272 174.600 -0.044 0.000 1.327 3 S CA 0.260 58.447 58.200 -0.022 0.000 0.984 3 S CB 0.322 63.497 63.200 -0.042 0.000 0.941 3 S HN 1.552 nan 8.310 nan 0.000 0.576 4 G N -0.533 108.213 108.800 -0.090 0.000 2.359 4 G HA2 0.264 4.224 3.960 -0.000 0.000 0.293 4 G HA3 0.264 4.224 3.960 -0.000 0.000 0.293 4 G C -1.855 172.956 174.900 -0.148 0.000 1.300 4 G CA -1.077 43.933 45.100 -0.150 0.000 0.888 4 G HN 0.521 nan 8.290 nan 0.000 0.541 5 Y N 0.650 120.993 120.300 0.071 0.000 2.336 5 Y HA 0.531 5.080 4.550 -0.000 0.000 0.331 5 Y C 1.486 177.327 175.900 -0.099 0.000 1.211 5 Y CA -0.112 57.995 58.100 0.012 0.000 1.346 5 Y CB 0.830 39.345 38.460 0.092 0.000 1.271 5 Y HN 0.235 nan 8.280 nan 0.000 0.538 6 R N 1.059 121.550 120.500 -0.015 0.000 2.460 6 R HA 0.401 4.741 4.340 -0.000 0.000 0.303 6 R C -0.798 175.369 176.300 -0.221 0.000 0.968 6 R CA -0.751 55.237 56.100 -0.186 0.000 0.889 6 R CB 1.687 31.762 30.300 -0.374 0.000 1.123 6 R HN 0.471 nan 8.270 nan 0.000 0.455 7 S N 2.593 118.103 115.700 -0.316 0.000 2.532 7 S HA 0.353 4.822 4.470 -0.000 0.000 0.318 7 S C -0.656 173.997 174.600 0.089 0.000 1.083 7 S CA -0.613 57.522 58.200 -0.109 0.000 1.131 7 S CB 0.545 63.553 63.200 -0.320 0.000 0.973 7 S HN 0.319 nan 8.310 nan 0.000 0.468 8 V N 5.225 125.228 119.914 0.148 0.000 2.555 8 V HA 0.758 4.877 4.120 -0.000 0.000 0.302 8 V C -0.249 176.057 176.094 0.354 0.000 1.038 8 V CA -0.660 61.762 62.300 0.203 0.000 0.887 8 V CB 1.704 33.575 31.823 0.080 0.000 0.991 8 V HN 0.593 nan 8.190 nan 0.000 0.434 9 V N 4.687 124.796 119.914 0.325 0.000 2.888 9 V HA 0.564 4.684 4.120 -0.000 0.000 0.309 9 V C -1.671 174.607 176.094 0.308 0.000 1.114 9 V CA -0.558 61.992 62.300 0.417 0.000 0.940 9 V CB 2.380 34.453 31.823 0.418 0.000 1.021 9 V HN 0.749 nan 8.190 nan 0.000 0.426 10 Y N 5.090 125.605 120.300 0.358 0.000 2.304 10 Y HA 0.502 5.052 4.550 -0.000 0.000 0.328 10 Y C -0.284 175.733 175.900 0.194 0.000 1.123 10 Y CA 0.050 58.336 58.100 0.310 0.000 1.218 10 Y CB 1.452 40.250 38.460 0.563 0.000 1.207 10 Y HN 0.618 nan 8.280 nan 0.000 0.495 11 F N 4.987 125.029 119.950 0.153 0.000 2.403 11 F HA 0.530 5.056 4.527 -0.000 0.000 0.355 11 F C -0.778 174.903 175.800 -0.198 0.000 1.119 11 F CA -1.354 56.659 58.000 0.022 0.000 1.007 11 F CB 0.545 39.608 39.000 0.105 0.000 1.194 11 F HN 0.228 nan 8.300 nan 0.000 0.443 12 V N 4.218 123.603 119.914 -0.881 0.000 2.498 12 V HA 0.253 4.373 4.120 -0.000 0.000 0.279 12 V C 0.845 176.332 176.094 -1.012 0.000 1.048 12 V CA -0.444 61.147 62.300 -1.183 0.000 0.967 12 V CB 1.023 31.510 31.823 -2.226 0.000 0.988 12 V HN 0.855 nan 8.190 nan 0.000 0.473 13 N N 4.114 122.502 118.700 -0.521 0.000 2.519 13 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 13 N C 1.002 176.536 175.510 0.040 0.000 1.062 13 N CA 1.627 54.630 53.050 -0.078 0.000 0.910 13 N CB -0.636 37.844 38.487 -0.013 0.000 0.958 13 N HN 0.994 nan 8.380 nan 0.000 0.445 14 W N -1.817 119.458 121.300 -0.042 0.000 3.290 14 W HA 0.656 5.316 4.660 -0.000 0.000 0.287 14 W C 1.344 177.799 176.519 -0.107 0.000 1.288 14 W CA -0.337 57.056 57.345 0.080 0.000 1.725 14 W CB -0.291 29.249 29.460 0.133 0.000 1.103 14 W HN 0.095 nan 8.180 nan 0.000 0.670 15 A N 1.995 124.510 122.820 -0.509 0.000 2.168 15 A HA -0.018 4.301 4.320 -0.000 0.000 0.215 15 A C 1.879 179.312 177.584 -0.252 0.000 1.152 15 A CA 1.244 52.978 52.037 -0.505 0.000 0.716 15 A CB -0.966 17.578 19.000 -0.759 0.000 0.794 15 A HN 0.675 nan 8.150 nan 0.000 0.465 16 I N -4.714 115.708 120.570 -0.246 0.000 2.928 16 I HA 0.017 4.187 4.170 -0.000 0.000 0.266 16 I C 1.677 177.659 176.117 -0.224 0.000 1.234 16 I CA 0.449 61.628 61.300 -0.202 0.000 1.483 16 I CB -0.289 37.569 38.000 -0.235 0.000 1.097 16 I HN 0.200 nan 8.210 nan 0.000 0.455 17 Y N 2.167 122.511 120.300 0.074 0.000 3.173 17 Y HA 0.378 4.928 4.550 -0.000 0.000 0.210 17 Y C 2.707 178.611 175.900 0.005 0.000 0.894 17 Y CA 1.006 59.150 58.100 0.074 0.000 0.986 17 Y CB -1.380 37.138 38.460 0.096 0.000 1.094 17 Y HN -0.074 nan 8.280 nan 0.000 0.463 18 G N 0.097 108.994 108.800 0.162 0.000 2.476 18 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 18 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 18 G C 1.545 176.348 174.900 -0.160 0.000 1.164 18 G CA 1.124 46.253 45.100 0.049 0.000 0.768 18 G HN 0.333 nan 8.290 nan 0.000 0.560 19 R N 0.076 120.239 120.500 -0.561 0.000 2.285 19 R HA 0.012 4.352 4.340 -0.000 0.000 0.213 19 R C 1.051 177.315 176.300 -0.059 0.000 1.068 19 R CA 0.446 56.267 56.100 -0.463 0.000 1.004 19 R CB -0.480 29.444 30.300 -0.628 0.000 0.873 19 R HN 0.543 nan 8.270 nan 0.000 0.467 20 N N 0.831 119.530 118.700 -0.002 0.000 2.707 20 N HA -0.258 4.482 4.740 -0.000 0.000 0.253 20 N C -1.181 174.397 175.510 0.114 0.000 0.998 20 N CA 0.169 53.262 53.050 0.071 0.000 0.751 20 N CB -0.724 37.827 38.487 0.106 0.000 0.920 20 N HN 0.348 nan 8.380 nan 0.000 0.539 21 H N 0.834 119.878 119.070 -0.042 0.000 2.539 21 H HA 0.496 5.051 4.556 -0.000 0.000 0.332 21 H C -0.763 174.646 175.328 0.136 0.000 1.031 21 H CA -0.469 55.577 56.048 -0.004 0.000 1.206 21 H CB 0.680 30.361 29.762 -0.135 0.000 1.446 21 H HN 0.185 nan 8.280 nan 0.000 0.496 22 N N 4.974 123.587 118.700 -0.144 0.000 2.362 22 N HA 0.168 4.908 4.740 -0.000 0.000 0.299 22 N C -2.031 173.365 175.510 -0.189 0.000 1.170 22 N CA -1.894 51.167 53.050 0.019 0.000 0.825 22 N CB 1.927 40.495 38.487 0.134 0.000 1.299 22 N HN 0.418 nan 8.380 nan 0.000 0.502 23 P HA -0.149 nan 4.420 nan 0.000 0.217 23 P C 0.880 177.985 177.300 -0.326 0.000 1.151 23 P CA 1.590 64.328 63.100 -0.603 0.000 0.849 23 P CB 0.345 31.590 31.700 -0.758 0.000 0.787 24 Q N -1.203 118.433 119.800 -0.273 0.000 2.488 24 Q HA -0.111 4.229 4.340 -0.000 0.000 0.211 24 Q C 0.954 176.897 176.000 -0.096 0.000 0.967 24 Q CA 0.665 56.365 55.803 -0.171 0.000 0.926 24 Q CB -0.333 28.313 28.738 -0.153 0.000 0.992 24 Q HN 0.333 nan 8.270 nan 0.000 0.506 25 D N -0.144 120.192 120.400 -0.106 0.000 2.323 25 D HA -0.026 4.614 4.640 -0.000 0.000 0.209 25 D C 0.098 176.432 176.300 0.057 0.000 0.973 25 D CA 0.247 54.235 54.000 -0.020 0.000 0.874 25 D CB 0.199 40.973 40.800 -0.044 0.000 0.930 25 D HN 0.094 nan 8.370 nan 0.000 0.521 26 L N 2.404 123.639 121.223 0.019 0.000 2.485 26 L HA 0.086 4.426 4.340 -0.000 0.000 0.275 26 L C -1.709 175.193 176.870 0.054 0.000 1.207 26 L CA -1.073 53.819 54.840 0.086 0.000 0.855 26 L CB 0.010 42.096 42.059 0.045 0.000 1.114 26 L HN -0.095 nan 8.230 nan 0.000 0.485 27 P HA 0.047 nan 4.420 nan 0.000 0.220 27 P C 0.978 178.313 177.300 0.059 0.000 1.806 27 P CA -0.195 62.932 63.100 0.046 0.000 0.976 27 P CB 0.075 31.792 31.700 0.029 0.000 1.952 28 V N -0.936 119.003 119.914 0.041 0.000 2.794 28 V HA -0.223 3.897 4.120 -0.000 0.000 0.260 28 V C 2.218 178.354 176.094 0.071 0.000 1.103 28 V CA 2.206 64.531 62.300 0.042 0.000 1.125 28 V CB -2.032 29.790 31.823 -0.002 0.000 0.702 28 V HN 0.297 nan 8.190 nan 0.000 0.494 29 E N 0.871 121.113 120.200 0.069 0.000 2.358 29 E HA 0.016 4.366 4.350 -0.000 0.000 0.195 29 E C 2.059 178.753 176.600 0.158 0.000 1.010 29 E CA 0.849 57.298 56.400 0.081 0.000 0.856 29 E CB -0.415 29.307 29.700 0.036 0.000 0.795 29 E HN 0.823 nan 8.360 nan 0.000 0.504 30 R N -0.812 119.811 120.500 0.206 0.000 2.613 30 R HA 0.446 4.785 4.340 -0.000 0.000 0.361 30 R C -0.424 176.165 176.300 0.481 0.000 1.072 30 R CA -0.141 56.187 56.100 0.380 0.000 1.089 30 R CB 0.243 30.674 30.300 0.218 0.000 1.343 30 R HN 0.236 nan 8.270 nan 0.000 0.571 31 L N -0.764 120.647 121.223 0.313 0.000 2.354 31 L HA 0.437 4.777 4.340 -0.000 0.000 0.264 31 L C 1.057 177.914 176.870 -0.022 0.000 1.008 31 L CA -0.536 54.368 54.840 0.107 0.000 0.819 31 L CB 2.373 44.500 42.059 0.114 0.000 1.339 31 L HN 0.026 nan 8.230 nan 0.000 0.420 32 T N -4.520 109.937 114.554 -0.162 0.000 2.964 32 T HA 0.273 4.622 4.350 -0.000 0.000 0.249 32 T C 0.431 174.879 174.700 -0.420 0.000 1.000 32 T CA 0.109 62.042 62.100 -0.278 0.000 0.992 32 T CB 0.169 68.831 68.868 -0.343 0.000 1.087 32 T HN 0.464 nan 8.240 nan 0.000 0.489 33 H N 0.022 119.102 119.070 0.017 0.000 2.894 33 H HA 0.675 5.231 4.556 -0.000 0.000 0.367 33 H C -1.609 173.771 175.328 0.086 0.000 1.144 33 H CA -0.656 55.440 56.048 0.079 0.000 1.180 33 H CB 2.617 32.465 29.762 0.142 0.000 1.758 33 H HN 0.012 nan 8.280 nan 0.000 0.541 34 V N 4.046 124.078 119.914 0.197 0.000 2.540 34 V HA 0.266 4.386 4.120 -0.000 0.000 0.302 34 V C -0.064 176.100 176.094 0.117 0.000 1.035 34 V CA -0.718 61.674 62.300 0.154 0.000 0.873 34 V CB 2.163 34.057 31.823 0.118 0.000 0.992 34 V HN 0.479 nan 8.190 nan 0.000 0.428 35 L N 4.936 126.181 121.223 0.037 0.000 2.283 35 L HA 0.407 4.747 4.340 -0.000 0.000 0.281 35 L C -0.707 176.214 176.870 0.085 0.000 1.033 35 L CA -0.684 54.111 54.840 -0.075 0.000 0.848 35 L CB 0.559 42.298 42.059 -0.532 0.000 1.226 35 L HN 0.611 nan 8.230 nan 0.000 0.429 36 Y N 3.547 123.841 120.300 -0.009 0.000 2.730 36 Y HA 0.232 4.782 4.550 -0.000 0.000 0.354 36 Y C 0.631 176.542 175.900 0.018 0.000 1.139 36 Y CA -0.804 57.333 58.100 0.063 0.000 1.516 36 Y CB 0.261 38.764 38.460 0.072 0.000 1.204 36 Y HN 0.602 nan 8.280 nan 0.000 0.520 37 A N 6.799 129.458 122.820 -0.268 0.000 2.366 37 A HA 0.530 4.850 4.320 -0.000 0.000 0.272 37 A C -0.480 176.906 177.584 -0.330 0.000 1.135 37 A CA -0.489 51.226 52.037 -0.537 0.000 0.804 37 A CB -0.641 17.442 19.000 -1.527 0.000 1.064 37 A HN 0.816 nan 8.150 nan 0.000 0.499 38 F N -0.800 119.227 119.950 0.130 0.000 1.982 38 F HA -0.110 4.417 4.527 -0.000 0.000 0.322 38 F C 0.875 176.780 175.800 0.175 0.000 1.092 38 F CA 0.626 58.749 58.000 0.205 0.000 1.065 38 F CB -0.965 38.220 39.000 0.309 0.000 1.664 38 F HN 0.959 nan 8.300 nan 0.000 0.734 39 A N 2.632 125.617 122.820 0.274 0.000 2.312 39 A HA 0.689 5.009 4.320 -0.000 0.000 0.326 39 A C -0.100 177.359 177.584 -0.209 0.000 1.172 39 A CA -0.614 51.407 52.037 -0.028 0.000 0.821 39 A CB 1.251 20.203 19.000 -0.081 0.000 1.166 39 A HN 0.716 nan 8.150 nan 0.000 0.493 40 N N 0.042 118.289 118.700 -0.754 0.000 2.538 40 N HA 0.678 5.418 4.740 -0.000 0.000 0.292 40 N C -1.245 173.719 175.510 -0.910 0.000 1.262 40 N CA -0.373 52.047 53.050 -1.051 0.000 0.976 40 N CB 1.548 39.119 38.487 -1.527 0.000 1.161 40 N HN 0.347 nan 8.380 nan 0.000 0.598 41 V N 1.586 121.093 119.914 -0.677 0.000 2.686 41 V HA 0.407 4.527 4.120 -0.000 0.000 0.306 41 V C -0.354 175.640 176.094 -0.167 0.000 1.065 41 V CA -0.937 61.124 62.300 -0.398 0.000 0.894 41 V CB 1.816 33.325 31.823 -0.523 0.000 1.004 41 V HN 0.498 nan 8.190 nan 0.000 0.424 42 R N 4.643 125.156 120.500 0.023 0.000 2.296 42 R HA 0.243 4.583 4.340 -0.000 0.000 0.323 42 R C -1.842 174.409 176.300 -0.082 0.000 1.067 42 R CA -2.153 53.942 56.100 -0.007 0.000 0.946 42 R CB 0.980 31.265 30.300 -0.024 0.000 0.991 42 R HN 0.425 nan 8.270 nan 0.000 0.448 43 P HA -0.134 nan 4.420 nan 0.000 0.216 43 P C 0.263 177.517 177.300 -0.077 0.000 1.150 43 P CA 1.300 64.328 63.100 -0.120 0.000 0.837 43 P CB 0.329 31.959 31.700 -0.117 0.000 0.786 44 E N -1.702 118.461 120.200 -0.062 0.000 2.478 44 E HA 0.001 4.351 4.350 -0.000 0.000 0.194 44 E C 1.202 177.783 176.600 -0.031 0.000 1.045 44 E CA 1.282 57.655 56.400 -0.044 0.000 0.868 44 E CB -0.158 29.515 29.700 -0.046 0.000 0.885 44 E HN 0.399 nan 8.360 nan 0.000 0.505 45 T N -5.181 109.357 114.554 -0.028 0.000 3.029 45 T HA 0.284 4.634 4.350 -0.000 0.000 0.256 45 T C 1.499 176.209 174.700 0.017 0.000 0.914 45 T CA 0.317 62.411 62.100 -0.010 0.000 0.880 45 T CB 0.902 69.756 68.868 -0.022 0.000 1.246 45 T HN 0.150 nan 8.240 nan 0.000 0.523 46 G N 1.729 110.540 108.800 0.018 0.000 2.157 46 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.248 46 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.248 46 G C -0.197 174.739 174.900 0.060 0.000 0.979 46 G CA 0.254 45.406 45.100 0.087 0.000 0.650 46 G HN 0.920 nan 8.290 nan 0.000 0.529 47 E N 0.477 120.681 120.200 0.007 0.000 2.324 47 E HA 0.417 4.767 4.350 -0.000 0.000 0.271 47 E C 0.267 176.848 176.600 -0.032 0.000 1.028 47 E CA -0.469 55.923 56.400 -0.014 0.000 0.890 47 E CB 0.732 30.434 29.700 0.002 0.000 1.004 47 E HN 0.126 nan 8.360 nan 0.000 0.431 48 V N 6.496 126.301 119.914 -0.182 0.000 2.465 48 V HA 0.297 4.416 4.120 -0.000 0.000 0.279 48 V C -0.627 175.434 176.094 -0.054 0.000 1.045 48 V CA -0.243 61.877 62.300 -0.300 0.000 0.938 48 V CB 0.134 31.618 31.823 -0.566 0.000 0.986 48 V HN 0.605 nan 8.190 nan 0.000 0.467 49 Y N 3.027 123.229 120.300 -0.165 0.000 2.588 49 Y HA 0.771 5.321 4.550 -0.000 0.000 0.343 49 Y C -0.643 175.243 175.900 -0.023 0.000 1.065 49 Y CA -1.814 56.237 58.100 -0.080 0.000 1.038 49 Y CB 1.245 39.655 38.460 -0.083 0.000 1.297 49 Y HN 0.338 nan 8.280 nan 0.000 0.467 50 M N 2.093 121.786 119.600 0.155 0.000 2.243 50 M HA 0.174 4.654 4.480 -0.000 0.000 0.341 50 M C 0.946 177.358 176.300 0.187 0.000 1.130 50 M CA 0.334 55.726 55.300 0.154 0.000 1.162 50 M CB 0.840 33.573 32.600 0.223 0.000 1.497 50 M HN 1.011 nan 8.290 nan 0.000 0.456 51 T N -3.233 111.418 114.554 0.162 0.000 3.044 51 T HA 0.108 4.457 4.350 -0.000 0.000 0.250 51 T C 0.203 175.056 174.700 0.256 0.000 1.081 51 T CA 0.076 62.293 62.100 0.196 0.000 1.040 51 T CB 0.200 69.184 68.868 0.193 0.000 0.962 51 T HN 0.570 nan 8.240 nan 0.000 0.506 52 D N 1.500 122.071 120.400 0.285 0.000 2.364 52 D HA 0.258 4.898 4.640 -0.000 0.000 0.251 52 D C 1.272 177.767 176.300 0.324 0.000 1.282 52 D CA 0.030 54.228 54.000 0.331 0.000 0.927 52 D CB 1.295 42.339 40.800 0.407 0.000 1.267 52 D HN 0.189 nan 8.370 nan 0.000 0.531 53 S N 2.645 118.519 115.700 0.290 0.000 2.387 53 S HA -0.177 4.293 4.470 -0.000 0.000 0.230 53 S C 1.950 176.722 174.600 0.286 0.000 1.035 53 S CA 0.416 58.769 58.200 0.256 0.000 1.014 53 S CB -0.616 62.723 63.200 0.232 0.000 0.836 53 S HN 0.717 nan 8.310 nan 0.000 0.466 54 W N 2.614 124.035 121.300 0.201 0.000 2.353 54 W HA -0.120 4.540 4.660 -0.000 0.000 0.319 54 W C 2.534 179.182 176.519 0.215 0.000 1.207 54 W CA 1.558 59.029 57.345 0.210 0.000 1.291 54 W CB -0.784 28.820 29.460 0.241 0.000 1.159 54 W HN 0.450 nan 8.180 nan 0.000 0.478 55 A N 0.998 123.934 122.820 0.193 0.000 1.902 55 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 55 A C 1.683 179.319 177.584 0.086 0.000 1.181 55 A CA 2.175 54.243 52.037 0.051 0.000 0.623 55 A CB -1.068 18.076 19.000 0.242 0.000 0.818 55 A HN 0.340 nan 8.150 nan 0.000 0.443 56 D N -0.147 120.366 120.400 0.188 0.000 2.077 56 D HA -0.089 4.551 4.640 -0.000 0.000 0.196 56 D C 1.780 178.062 176.300 -0.030 0.000 0.986 56 D CA 2.021 56.131 54.000 0.184 0.000 0.829 56 D CB -0.263 40.700 40.800 0.271 0.000 0.983 56 D HN 0.714 nan 8.370 nan 0.000 0.453 57 I N -3.314 117.223 120.570 -0.054 0.000 4.439 57 I HA 0.310 4.480 4.170 -0.000 0.000 0.331 57 I C 1.233 177.279 176.117 -0.119 0.000 1.345 57 I CA -0.087 61.105 61.300 -0.180 0.000 1.193 57 I CB 0.526 38.380 38.000 -0.244 0.000 1.221 57 I HN -0.248 nan 8.210 nan 0.000 0.429 58 E N 1.904 122.057 120.200 -0.079 0.000 2.206 58 E HA 0.131 4.481 4.350 -0.000 0.000 0.195 58 E C 0.585 176.993 176.600 -0.320 0.000 0.935 58 E CA -0.202 56.182 56.400 -0.026 0.000 0.875 58 E CB 0.414 30.248 29.700 0.224 0.000 0.841 58 E HN 0.243 nan 8.360 nan 0.000 0.477 59 K N 1.737 121.572 120.400 -0.942 0.000 2.504 59 K HA -0.082 4.238 4.320 -0.000 0.000 0.278 59 K C -1.074 175.228 176.600 -0.497 0.000 1.025 59 K CA 0.268 55.773 56.287 -1.304 0.000 1.093 59 K CB 0.194 31.896 32.500 -1.329 0.000 0.873 59 K HN 0.019 nan 8.250 nan 0.000 0.483 60 H N 3.693 122.438 119.070 -0.542 0.000 2.820 60 H HA 0.141 4.697 4.556 -0.000 0.000 0.278 60 H C -0.773 174.399 175.328 -0.260 0.000 1.142 60 H CA -0.195 55.554 56.048 -0.498 0.000 1.346 60 H CB -0.043 29.243 29.762 -0.792 0.000 1.438 60 H HN 0.409 nan 8.280 nan 0.000 0.473 61 Y N 3.856 124.057 120.300 -0.165 0.000 2.296 61 Y HA 0.125 4.675 4.550 -0.000 0.000 0.343 61 Y C -1.573 174.305 175.900 -0.037 0.000 1.292 61 Y CA -2.058 55.995 58.100 -0.079 0.000 1.490 61 Y CB 0.159 38.554 38.460 -0.108 0.000 1.359 61 Y HN 0.538 nan 8.280 nan 0.000 0.599 62 P HA 0.098 nan 4.420 nan 0.000 0.267 62 P C 0.467 177.814 177.300 0.078 0.000 1.205 62 P CA 1.215 64.375 63.100 0.099 0.000 0.765 62 P CB 0.904 32.658 31.700 0.090 0.000 0.828 63 G N 2.632 111.467 108.800 0.058 0.000 2.259 63 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 63 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 63 G C -0.236 174.669 174.900 0.009 0.000 1.001 63 G CA -0.352 44.769 45.100 0.035 0.000 0.627 63 G HN 0.516 nan 8.290 nan 0.000 0.501 64 D N 1.632 122.008 120.400 -0.040 0.000 2.339 64 D HA 0.483 5.123 4.640 -0.000 0.000 0.256 64 D C 0.486 176.671 176.300 -0.192 0.000 1.214 64 D CA 0.568 54.453 54.000 -0.192 0.000 0.877 64 D CB 1.515 41.997 40.800 -0.530 0.000 1.111 64 D HN 0.222 nan 8.370 nan 0.000 0.478 65 S N 2.152 117.794 115.700 -0.097 0.000 2.549 65 S HA 0.072 4.541 4.470 -0.000 0.000 0.279 65 S C 0.506 175.088 174.600 -0.030 0.000 1.321 65 S CA -0.427 57.778 58.200 0.009 0.000 1.054 65 S CB 0.455 63.699 63.200 0.073 0.000 0.899 65 S HN 0.522 nan 8.310 nan 0.000 0.497 66 W N 2.113 123.448 121.300 0.057 0.000 3.114 66 W HA 0.147 4.806 4.660 -0.000 0.000 0.279 66 W C 2.240 178.780 176.519 0.035 0.000 1.277 66 W CA 0.229 57.575 57.345 0.003 0.000 1.630 66 W CB 0.128 29.524 29.460 -0.107 0.000 1.087 66 W HN 0.857 nan 8.180 nan 0.000 0.637 67 S N -1.632 114.216 115.700 0.247 0.000 2.556 67 S HA 0.007 4.476 4.470 -0.000 0.000 0.216 67 S C 0.439 175.120 174.600 0.136 0.000 0.970 67 S CA -0.234 58.067 58.200 0.169 0.000 0.912 67 S CB -0.118 63.157 63.200 0.127 0.000 0.790 67 S HN -0.004 nan 8.310 nan 0.000 0.504 68 D N 2.440 122.925 120.400 0.143 0.000 2.414 68 D HA 0.180 4.820 4.640 -0.000 0.000 0.242 68 D C -0.302 176.072 176.300 0.123 0.000 1.129 68 D CA 0.715 54.788 54.000 0.121 0.000 0.885 68 D CB 1.225 42.107 40.800 0.136 0.000 1.198 68 D HN 0.178 nan 8.370 nan 0.000 0.437 69 T N 1.011 115.619 114.554 0.090 0.000 2.944 69 T HA 0.691 5.041 4.350 -0.000 0.000 0.284 69 T C 0.262 175.003 174.700 0.068 0.000 1.010 69 T CA 0.182 62.330 62.100 0.081 0.000 1.025 69 T CB 1.304 70.208 68.868 0.060 0.000 1.079 69 T HN 0.713 nan 8.240 nan 0.000 0.516 70 G N 1.660 110.499 108.800 0.064 0.000 2.592 70 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.684 70 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.684 70 G C -0.690 174.246 174.900 0.060 0.000 1.291 70 G CA -0.905 44.222 45.100 0.046 0.000 0.891 70 G HN 0.829 nan 8.290 nan 0.000 0.544 71 N N 1.390 120.114 118.700 0.040 0.000 2.521 71 N HA 0.376 5.115 4.740 -0.000 0.000 0.236 71 N C -0.262 175.310 175.510 0.104 0.000 1.067 71 N CA -0.347 52.744 53.050 0.069 0.000 0.939 71 N CB -0.024 38.464 38.487 0.001 0.000 1.201 71 N HN 0.556 nan 8.380 nan 0.000 0.511 72 N N 1.196 119.928 118.700 0.053 0.000 2.384 72 N HA 0.356 5.096 4.740 -0.000 0.000 0.301 72 N C -1.293 173.890 175.510 -0.546 0.000 1.133 72 N CA -0.528 52.393 53.050 -0.215 0.000 0.853 72 N CB 2.368 40.629 38.487 -0.377 0.000 1.241 72 N HN 0.142 nan 8.380 nan 0.000 0.502 73 V N 1.799 121.145 119.914 -0.947 0.000 2.581 73 V HA 0.517 4.637 4.120 -0.000 0.000 0.303 73 V C -1.146 174.217 176.094 -1.219 0.000 1.041 73 V CA -0.113 61.472 62.300 -1.192 0.000 0.907 73 V CB 0.766 31.703 31.823 -1.477 0.000 0.994 73 V HN 0.658 nan 8.190 nan 0.000 0.442 74 Y N 3.807 123.802 120.300 -0.509 0.000 3.171 74 Y HA 0.755 5.305 4.550 -0.000 0.000 0.271 74 Y C 1.399 177.072 175.900 -0.378 0.000 1.865 74 Y CA 0.279 58.096 58.100 -0.472 0.000 0.855 74 Y CB -0.224 37.849 38.460 -0.645 0.000 1.298 74 Y HN 0.914 nan 8.280 nan 0.000 0.635 75 G N 0.366 109.113 108.800 -0.087 0.000 2.591 75 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.278 75 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.278 75 G C 0.833 175.655 174.900 -0.130 0.000 1.293 75 G CA 0.119 45.174 45.100 -0.075 0.000 0.930 75 G HN 0.796 nan 8.290 nan 0.000 0.562 76 C N 0.010 119.232 119.300 -0.130 0.000 2.432 76 C HA 0.014 4.474 4.460 -0.000 0.000 0.280 76 C C 2.992 177.683 174.990 -0.500 0.000 1.353 76 C CA 0.979 59.806 59.018 -0.319 0.000 1.766 76 C CB -1.389 26.283 27.740 -0.114 0.000 1.924 76 C HN 0.512 nan 8.230 nan 0.000 0.509 77 I N 1.707 121.993 120.570 -0.473 0.000 2.226 77 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 77 I C 2.556 178.407 176.117 -0.444 0.000 1.100 77 I CA 1.681 62.664 61.300 -0.529 0.000 1.374 77 I CB -1.264 36.435 38.000 -0.501 0.000 1.057 77 I HN 0.459 nan 8.210 nan 0.000 0.413 78 K N 0.382 120.537 120.400 -0.408 0.000 2.103 78 K HA -0.173 4.146 4.320 -0.000 0.000 0.204 78 K C 2.100 178.531 176.600 -0.281 0.000 1.052 78 K CA 0.971 57.057 56.287 -0.335 0.000 0.945 78 K CB 0.129 32.426 32.500 -0.339 0.000 0.722 78 K HN 0.213 nan 8.250 nan 0.000 0.443 79 Q N 0.874 120.437 119.800 -0.394 0.000 2.061 79 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 79 Q C 2.268 178.053 176.000 -0.359 0.000 0.984 79 Q CA 1.383 56.919 55.803 -0.444 0.000 0.846 79 Q CB -0.296 28.032 28.738 -0.682 0.000 0.902 79 Q HN 0.384 nan 8.270 nan 0.000 0.421 80 L N -0.740 120.253 121.223 -0.383 0.000 2.093 80 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 80 L C 2.388 179.126 176.870 -0.219 0.000 1.085 80 L CA 1.134 55.785 54.840 -0.316 0.000 0.755 80 L CB -0.538 41.312 42.059 -0.348 0.000 0.904 80 L HN 0.180 nan 8.230 nan 0.000 0.435 81 Y N 0.513 120.628 120.300 -0.307 0.000 2.224 81 Y HA -0.214 4.336 4.550 -0.000 0.000 0.289 81 Y C 2.283 178.076 175.900 -0.177 0.000 1.146 81 Y CA 1.377 59.332 58.100 -0.242 0.000 1.182 81 Y CB -0.049 38.241 38.460 -0.283 0.000 0.983 81 Y HN 0.018 nan 8.280 nan 0.000 0.524 82 L N -0.666 120.477 121.223 -0.134 0.000 2.093 82 L HA -0.231 4.108 4.340 -0.000 0.000 0.208 82 L C 2.302 179.051 176.870 -0.202 0.000 1.085 82 L CA 1.057 55.804 54.840 -0.155 0.000 0.755 82 L CB -0.565 41.421 42.059 -0.121 0.000 0.904 82 L HN 0.287 nan 8.230 nan 0.000 0.435 83 L N -0.410 120.690 121.223 -0.206 0.000 2.141 83 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 83 L C 2.538 179.302 176.870 -0.177 0.000 1.094 83 L CA 1.216 55.952 54.840 -0.174 0.000 0.763 83 L CB -0.398 41.559 42.059 -0.169 0.000 0.908 83 L HN 0.216 nan 8.230 nan 0.000 0.437 84 K N 0.177 120.433 120.400 -0.241 0.000 2.148 84 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 84 K C 2.085 178.534 176.600 -0.251 0.000 1.050 84 K CA 1.075 57.220 56.287 -0.236 0.000 0.942 84 K CB 0.013 32.337 32.500 -0.294 0.000 0.724 84 K HN 0.263 nan 8.250 nan 0.000 0.446 85 K N 0.711 120.916 120.400 -0.326 0.000 2.097 85 K HA -0.129 4.190 4.320 -0.000 0.000 0.205 85 K C 1.873 178.392 176.600 -0.135 0.000 1.050 85 K CA 1.171 57.313 56.287 -0.241 0.000 0.938 85 K CB 0.097 32.458 32.500 -0.232 0.000 0.718 85 K HN 0.188 nan 8.250 nan 0.000 0.442 86 Q N -0.050 119.678 119.800 -0.119 0.000 2.319 86 Q HA 0.087 4.427 4.340 -0.000 0.000 0.202 86 Q C -0.312 175.651 176.000 -0.062 0.000 0.896 86 Q CA 0.166 55.922 55.803 -0.077 0.000 0.942 86 Q CB 0.609 29.305 28.738 -0.069 0.000 1.083 86 Q HN 0.227 nan 8.270 nan 0.000 0.510 87 N N 0.776 119.433 118.700 -0.072 0.000 2.750 87 N HA 0.155 4.895 4.740 -0.000 0.000 0.253 87 N C -0.064 175.417 175.510 -0.049 0.000 1.408 87 N CA -0.164 52.859 53.050 -0.046 0.000 0.780 87 N CB 0.907 39.370 38.487 -0.040 0.000 1.191 87 N HN -0.035 nan 8.380 nan 0.000 0.511 88 R N 0.332 120.807 120.500 -0.041 0.000 2.355 88 R HA -0.073 4.267 4.340 -0.000 0.000 0.219 88 R C 1.011 177.298 176.300 -0.021 0.000 1.107 88 R CA 0.682 56.760 56.100 -0.036 0.000 1.021 88 R CB -0.461 29.823 30.300 -0.027 0.000 0.852 88 R HN 0.417 nan 8.270 nan 0.000 0.475 89 N N 0.010 118.703 118.700 -0.013 0.000 2.236 89 N HA -0.003 4.737 4.740 -0.000 0.000 0.196 89 N C -0.603 174.876 175.510 -0.050 0.000 1.114 89 N CA -0.085 52.958 53.050 -0.011 0.000 0.859 89 N CB 0.285 38.792 38.487 0.033 0.000 0.982 89 N HN -0.022 nan 8.380 nan 0.000 0.493 90 L N 1.264 122.459 121.223 -0.047 0.000 2.260 90 L HA 0.406 4.746 4.340 -0.000 0.000 0.289 90 L C -0.752 176.083 176.870 -0.058 0.000 1.057 90 L CA -0.290 54.511 54.840 -0.065 0.000 0.811 90 L CB 0.505 42.540 42.059 -0.041 0.000 1.184 90 L HN -0.152 nan 8.230 nan 0.000 0.429 91 K N 3.387 123.730 120.400 -0.096 0.000 2.159 91 K HA 0.642 4.962 4.320 -0.000 0.000 0.266 91 K C -1.196 175.470 176.600 0.110 0.000 0.975 91 K CA -0.371 55.931 56.287 0.024 0.000 0.865 91 K CB 1.948 34.473 32.500 0.041 0.000 1.087 91 K HN 0.367 nan 8.250 nan 0.000 0.446 92 V N 4.852 124.864 119.914 0.163 0.000 2.378 92 V HA 0.409 4.529 4.120 -0.000 0.000 0.288 92 V C -0.927 175.320 176.094 0.255 0.000 1.016 92 V CA -0.927 61.488 62.300 0.192 0.000 0.840 92 V CB 0.931 32.851 31.823 0.162 0.000 0.994 92 V HN 0.475 nan 8.190 nan 0.000 0.431 93 L N 4.769 126.073 121.223 0.134 0.000 2.334 93 L HA 0.525 4.864 4.340 -0.000 0.000 0.273 93 L C -0.205 176.480 176.870 -0.309 0.000 1.013 93 L CA -0.440 54.382 54.840 -0.030 0.000 0.816 93 L CB 1.649 43.704 42.059 -0.006 0.000 1.278 93 L HN 0.452 nan 8.230 nan 0.000 0.431 94 L N 1.928 122.733 121.223 -0.696 0.000 2.281 94 L HA 0.337 4.676 4.340 -0.000 0.000 0.285 94 L C 0.051 176.780 176.870 -0.235 0.000 1.074 94 L CA 0.208 54.577 54.840 -0.785 0.000 0.817 94 L CB 1.284 42.684 42.059 -1.099 0.000 1.168 94 L HN 0.709 nan 8.230 nan 0.000 0.434 95 S N 5.874 121.543 115.700 -0.053 0.000 2.475 95 S HA 0.558 5.028 4.470 -0.000 0.000 0.281 95 S C -0.330 174.456 174.600 0.310 0.000 1.198 95 S CA -0.592 57.702 58.200 0.157 0.000 1.063 95 S CB 0.382 63.713 63.200 0.219 0.000 0.972 95 S HN 0.519 nan 8.310 nan 0.000 0.486 96 I N 4.757 125.527 120.570 0.334 0.000 2.404 96 I HA 0.642 4.812 4.170 -0.000 0.000 0.293 96 I C 0.944 177.330 176.117 0.449 0.000 0.992 96 I CA -0.128 61.368 61.300 0.327 0.000 1.149 96 I CB 1.417 39.567 38.000 0.250 0.000 1.315 96 I HN 0.934 nan 8.210 nan 0.000 0.446 97 G N 4.193 113.161 108.800 0.280 0.000 2.846 97 G HA2 0.312 4.272 3.960 -0.000 0.000 0.225 97 G HA3 0.312 4.272 3.960 -0.000 0.000 0.225 97 G C 0.107 174.769 174.900 -0.397 0.000 1.285 97 G CA 0.014 45.233 45.100 0.198 0.000 1.055 97 G HN 1.699 nan 8.290 nan 0.000 0.579 98 G N -2.203 106.332 108.800 -0.441 0.000 2.603 98 G HA2 0.117 4.077 3.960 -0.000 0.000 0.686 98 G HA3 0.117 4.077 3.960 -0.000 0.000 0.686 98 G C 0.697 175.340 174.900 -0.428 0.000 1.286 98 G CA 0.506 45.032 45.100 -0.957 0.000 0.871 98 G HN 1.961 nan 8.290 nan 0.000 0.568 99 W N 0.033 121.044 121.300 -0.481 0.000 2.333 99 W HA -0.183 4.477 4.660 -0.000 0.000 0.316 99 W C 2.230 178.586 176.519 -0.272 0.000 1.215 99 W CA 2.657 59.818 57.345 -0.307 0.000 1.278 99 W CB -0.551 28.790 29.460 -0.198 0.000 1.154 99 W HN 0.653 nan 8.180 nan 0.000 0.486 100 T N -0.062 114.237 114.554 -0.425 0.000 2.777 100 T HA -0.238 4.112 4.350 -0.000 0.000 0.266 100 T C 1.390 175.866 174.700 -0.373 0.000 1.040 100 T CA 1.773 63.577 62.100 -0.493 0.000 1.141 100 T CB -0.807 67.758 68.868 -0.505 0.000 0.868 100 T HN 0.307 nan 8.240 nan 0.000 0.444 101 Y N 0.781 120.867 120.300 -0.356 0.000 2.523 101 Y HA 0.110 4.660 4.550 -0.000 0.000 0.279 101 Y C 2.824 178.492 175.900 -0.388 0.000 1.139 101 Y CA -0.559 57.327 58.100 -0.358 0.000 1.296 101 Y CB -0.032 38.205 38.460 -0.371 0.000 1.045 101 Y HN 0.117 nan 8.280 nan 0.000 0.538 102 S N 0.933 116.524 115.700 -0.182 0.000 2.420 102 S HA -0.146 4.324 4.470 -0.000 0.000 0.237 102 S C -0.907 173.586 174.600 -0.179 0.000 1.023 102 S CA 1.245 59.400 58.200 -0.074 0.000 0.991 102 S CB -1.091 62.045 63.200 -0.106 0.000 0.792 102 S HN 0.370 nan 8.310 nan 0.000 0.488 103 P HA 0.008 nan 4.420 nan 0.000 0.228 103 P C 0.775 177.942 177.300 -0.221 0.000 1.151 103 P CA 0.767 63.750 63.100 -0.196 0.000 0.770 103 P CB -0.069 31.518 31.700 -0.188 0.000 0.786 104 N N -1.906 116.600 118.700 -0.322 0.000 2.463 104 N HA 0.037 4.777 4.740 -0.000 0.000 0.181 104 N C 1.214 176.422 175.510 -0.503 0.000 1.078 104 N CA 0.562 53.384 53.050 -0.380 0.000 0.902 104 N CB -0.414 37.821 38.487 -0.419 0.000 0.970 104 N HN 0.181 nan 8.380 nan 0.000 0.451 105 F N 1.984 121.560 119.950 -0.623 0.000 2.113 105 F HA -0.017 4.510 4.527 -0.000 0.000 0.297 105 F C 2.472 177.701 175.800 -0.950 0.000 1.103 105 F CA 0.826 58.183 58.000 -1.070 0.000 1.248 105 F CB -0.798 36.851 39.000 -2.250 0.000 0.999 105 F HN -0.017 nan 8.300 nan 0.000 0.475 106 A N 1.005 123.567 122.820 -0.430 0.000 1.869 106 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 106 A C 0.052 177.614 177.584 -0.038 0.000 1.203 106 A CA 2.355 54.374 52.037 -0.030 0.000 0.638 106 A CB -2.288 16.779 19.000 0.112 0.000 0.831 106 A HN 0.285 nan 8.150 nan 0.000 0.450 107 P HA -0.100 nan 4.420 nan 0.000 0.216 107 P C 1.638 178.907 177.300 -0.052 0.000 1.153 107 P CA 1.953 65.025 63.100 -0.048 0.000 0.844 107 P CB -0.250 31.414 31.700 -0.060 0.000 0.787 108 A N 0.906 123.667 122.820 -0.099 0.000 1.908 108 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 108 A C 2.355 179.928 177.584 -0.017 0.000 1.181 108 A CA 2.228 54.230 52.037 -0.058 0.000 0.627 108 A CB -1.528 17.423 19.000 -0.081 0.000 0.818 108 A HN 0.271 nan 8.150 nan 0.000 0.445 109 A N -0.044 122.747 122.820 -0.047 0.000 2.278 109 A HA 0.295 4.615 4.320 -0.000 0.000 0.212 109 A C 1.981 179.609 177.584 0.073 0.000 1.213 109 A CA 1.072 53.118 52.037 0.016 0.000 0.840 109 A CB -0.614 18.413 19.000 0.046 0.000 0.866 109 A HN 0.804 nan 8.150 nan 0.000 0.489 110 S N -0.388 115.345 115.700 0.054 0.000 2.470 110 S HA 0.016 4.485 4.470 -0.000 0.000 0.225 110 S C 1.026 175.655 174.600 0.049 0.000 1.006 110 S CA 0.765 59.003 58.200 0.063 0.000 0.934 110 S CB -0.652 62.578 63.200 0.051 0.000 0.778 110 S HN 0.674 nan 8.310 nan 0.000 0.517 111 T N -1.147 113.432 114.554 0.041 0.000 2.932 111 T HA 0.488 4.838 4.350 -0.000 0.000 0.289 111 T C 0.308 175.033 174.700 0.042 0.000 1.039 111 T CA -0.359 61.763 62.100 0.037 0.000 1.024 111 T CB 1.711 70.596 68.868 0.029 0.000 1.090 111 T HN -0.024 nan 8.240 nan 0.000 0.496 112 D N 1.259 121.683 120.400 0.040 0.000 2.144 112 D HA -0.062 4.578 4.640 -0.000 0.000 0.199 112 D C 2.169 178.497 176.300 0.046 0.000 0.984 112 D CA 1.697 55.723 54.000 0.043 0.000 0.834 112 D CB -0.376 40.446 40.800 0.038 0.000 0.955 112 D HN 0.708 nan 8.370 nan 0.000 0.465 113 A N -0.006 122.839 122.820 0.041 0.000 1.898 113 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 113 A C 2.384 180.000 177.584 0.054 0.000 1.181 113 A CA 1.786 53.848 52.037 0.042 0.000 0.620 113 A CB -1.296 17.722 19.000 0.031 0.000 0.819 113 A HN 0.355 nan 8.150 nan 0.000 0.442 114 G N -0.275 108.556 108.800 0.052 0.000 2.446 114 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 114 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 114 G C 1.782 176.747 174.900 0.108 0.000 1.168 114 G CA 1.011 46.150 45.100 0.066 0.000 0.771 114 G HN 0.575 nan 8.290 nan 0.000 0.551 115 R N 0.329 120.880 120.500 0.085 0.000 2.073 115 R HA 0.010 4.350 4.340 -0.000 0.000 0.234 115 R C 2.677 179.060 176.300 0.139 0.000 1.134 115 R CA 1.411 57.563 56.100 0.086 0.000 0.952 115 R CB -0.264 30.064 30.300 0.048 0.000 0.850 115 R HN 0.281 nan 8.270 nan 0.000 0.433 116 K N 0.216 120.680 120.400 0.106 0.000 2.097 116 K HA -0.151 4.168 4.320 -0.000 0.000 0.206 116 K C 1.857 178.529 176.600 0.120 0.000 1.049 116 K CA 1.494 57.843 56.287 0.104 0.000 0.933 116 K CB -0.184 32.360 32.500 0.073 0.000 0.717 116 K HN 0.055 nan 8.250 nan 0.000 0.442 117 N N 0.452 119.221 118.700 0.116 0.000 2.270 117 N HA -0.136 4.603 4.740 -0.000 0.000 0.181 117 N C 1.452 177.041 175.510 0.132 0.000 1.016 117 N CA 0.700 53.808 53.050 0.096 0.000 0.870 117 N CB -0.095 38.432 38.487 0.067 0.000 0.979 117 N HN 0.083 nan 8.380 nan 0.000 0.431 118 F N 1.081 121.044 119.950 0.022 0.000 2.075 118 F HA -0.029 4.498 4.527 -0.000 0.000 0.297 118 F C 2.148 177.967 175.800 0.032 0.000 1.113 118 F CA 1.654 59.669 58.000 0.025 0.000 1.218 118 F CB -0.862 38.164 39.000 0.043 0.000 0.984 118 F HN 0.085 nan 8.300 nan 0.000 0.472 119 A N 0.301 123.380 122.820 0.433 0.000 1.865 119 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 119 A C 2.256 179.909 177.584 0.115 0.000 1.191 119 A CA 2.130 54.334 52.037 0.279 0.000 0.623 119 A CB -0.841 18.285 19.000 0.211 0.000 0.826 119 A HN 0.476 nan 8.150 nan 0.000 0.444 120 K N -0.694 119.760 120.400 0.090 0.000 2.032 120 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 120 K C 2.331 178.932 176.600 0.002 0.000 1.048 120 K CA 2.066 58.380 56.287 0.044 0.000 0.927 120 K CB -0.483 32.044 32.500 0.046 0.000 0.712 120 K HN 0.757 nan 8.250 nan 0.000 0.441 121 T N -0.919 113.626 114.554 -0.015 0.000 2.821 121 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 121 T C 2.111 176.758 174.700 -0.089 0.000 1.046 121 T CA 1.017 63.087 62.100 -0.050 0.000 1.139 121 T CB -0.307 68.525 68.868 -0.060 0.000 0.871 121 T HN 0.173 nan 8.240 nan 0.000 0.454 122 A N 1.136 123.871 122.820 -0.140 0.000 1.898 122 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 122 A C 2.595 180.123 177.584 -0.094 0.000 1.181 122 A CA 1.493 53.434 52.037 -0.160 0.000 0.620 122 A CB -1.016 17.857 19.000 -0.212 0.000 0.819 122 A HN 0.421 nan 8.150 nan 0.000 0.442 123 V N 0.183 120.045 119.914 -0.086 0.000 2.626 123 V HA -0.181 3.938 4.120 -0.000 0.000 0.252 123 V C 2.479 178.442 176.094 -0.218 0.000 1.067 123 V CA 2.217 64.417 62.300 -0.167 0.000 1.081 123 V CB -0.561 31.187 31.823 -0.125 0.000 0.686 123 V HN 0.631 nan 8.190 nan 0.000 0.468 124 K N 0.720 121.049 120.400 -0.118 0.000 2.097 124 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 124 K C 1.868 178.416 176.600 -0.087 0.000 1.050 124 K CA 1.492 57.721 56.287 -0.097 0.000 0.938 124 K CB -0.426 32.046 32.500 -0.048 0.000 0.718 124 K HN 0.406 nan 8.250 nan 0.000 0.442 125 L N 0.315 121.514 121.223 -0.040 0.000 2.056 125 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 125 L C 2.418 179.305 176.870 0.028 0.000 1.078 125 L CA 1.071 55.937 54.840 0.043 0.000 0.749 125 L CB -0.468 41.672 42.059 0.134 0.000 0.901 125 L HN 0.248 nan 8.230 nan 0.000 0.433 126 L N -0.321 120.903 121.223 0.002 0.000 2.046 126 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 126 L C 2.742 179.453 176.870 -0.265 0.000 1.077 126 L CA 1.455 56.256 54.840 -0.065 0.000 0.747 126 L CB -0.289 41.636 42.059 -0.222 0.000 0.896 126 L HN 0.327 nan 8.230 nan 0.000 0.432 127 Q N -0.618 118.997 119.800 -0.309 0.000 2.084 127 Q HA -0.241 4.098 4.340 -0.000 0.000 0.202 127 Q C 1.411 177.384 176.000 -0.044 0.000 0.978 127 Q CA 2.150 57.866 55.803 -0.146 0.000 0.844 127 Q CB 0.012 28.664 28.738 -0.144 0.000 0.898 127 Q HN 0.575 nan 8.270 nan 0.000 0.426 128 D N 0.036 120.357 120.400 -0.131 0.000 2.201 128 D HA 0.008 4.647 4.640 -0.000 0.000 0.209 128 D C 1.601 177.791 176.300 -0.183 0.000 0.961 128 D CA 0.762 54.693 54.000 -0.114 0.000 0.861 128 D CB 0.135 40.888 40.800 -0.077 0.000 0.997 128 D HN 0.281 nan 8.370 nan 0.000 0.486 129 L N -0.364 120.624 121.223 -0.392 0.000 2.592 129 L HA 0.293 4.633 4.340 -0.000 0.000 0.227 129 L C 0.972 177.187 176.870 -1.092 0.000 1.127 129 L CA 0.101 54.512 54.840 -0.716 0.000 0.884 129 L CB -0.040 41.521 42.059 -0.829 0.000 1.065 129 L HN 0.033 nan 8.230 nan 0.000 0.457 130 G N 0.574 108.645 108.800 -1.216 0.000 2.272 130 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.280 130 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.280 130 G C -0.139 174.271 174.900 -0.816 0.000 1.067 130 G CA -0.263 43.842 45.100 -1.659 0.000 0.902 130 G HN 0.110 nan 8.290 nan 0.000 0.500 131 F N -0.223 119.526 119.950 -0.334 0.000 2.370 131 F HA 0.427 4.954 4.527 -0.000 0.000 0.324 131 F C 1.376 177.239 175.800 0.106 0.000 1.116 131 F CA -1.103 56.846 58.000 -0.085 0.000 1.123 131 F CB 0.799 39.739 39.000 -0.100 0.000 1.238 131 F HN 0.061 nan 8.300 nan 0.000 0.536 132 D N 0.346 120.993 120.400 0.412 0.000 2.349 132 D HA 0.272 4.912 4.640 -0.000 0.000 0.214 132 D C 0.787 177.346 176.300 0.432 0.000 1.063 132 D CA 0.502 54.799 54.000 0.495 0.000 0.847 132 D CB 0.829 41.854 40.800 0.374 0.000 0.933 132 D HN 0.674 nan 8.370 nan 0.000 0.513 133 G N 0.119 109.058 108.800 0.232 0.000 2.340 133 G HA2 0.450 4.410 3.960 -0.000 0.000 0.299 133 G HA3 0.450 4.410 3.960 -0.000 0.000 0.299 133 G C -2.035 172.863 174.900 -0.004 0.000 1.291 133 G CA -0.791 44.378 45.100 0.115 0.000 0.841 133 G HN 0.024 nan 8.290 nan 0.000 0.500 134 L N 0.182 121.385 121.223 -0.033 0.000 2.401 134 L HA 0.621 4.961 4.340 -0.000 0.000 0.266 134 L C -1.476 175.366 176.870 -0.047 0.000 0.991 134 L CA -0.799 54.009 54.840 -0.054 0.000 0.818 134 L CB 2.542 44.603 42.059 0.004 0.000 1.321 134 L HN 0.655 nan 8.230 nan 0.000 0.413 135 D N 2.446 122.833 120.400 -0.021 0.000 2.502 135 D HA 0.573 5.212 4.640 -0.000 0.000 0.249 135 D C -1.099 175.284 176.300 0.138 0.000 1.092 135 D CA -0.212 53.790 54.000 0.002 0.000 0.839 135 D CB 1.507 42.297 40.800 -0.018 0.000 1.264 135 D HN 0.320 nan 8.370 nan 0.000 0.511 136 I N 3.002 123.665 120.570 0.154 0.000 2.355 136 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 136 I C -0.681 175.565 176.117 0.216 0.000 0.999 136 I CA -0.768 60.688 61.300 0.259 0.000 1.163 136 I CB 1.679 39.860 38.000 0.302 0.000 1.316 136 I HN 0.275 nan 8.210 nan 0.000 0.454 137 D N 6.355 126.888 120.400 0.222 0.000 2.622 137 D HA 0.081 4.721 4.640 -0.000 0.000 0.262 137 D C -0.677 175.592 176.300 -0.052 0.000 1.189 137 D CA -0.182 53.905 54.000 0.145 0.000 0.985 137 D CB 0.437 41.370 40.800 0.223 0.000 0.994 137 D HN 0.367 nan 8.370 nan 0.000 0.513 138 W N 2.763 123.686 121.300 -0.628 0.000 2.422 138 W HA 0.211 4.871 4.660 -0.000 0.000 0.349 138 W C -0.459 175.731 176.519 -0.547 0.000 1.062 138 W CA -0.719 55.939 57.345 -1.145 0.000 1.497 138 W CB -0.001 28.385 29.460 -1.791 0.000 1.407 138 W HN 0.174 nan 8.180 nan 0.000 0.393 139 E N 6.894 127.039 120.200 -0.092 0.000 2.079 139 E HA 0.130 4.479 4.350 -0.000 0.000 0.252 139 E C -1.187 175.108 176.600 -0.508 0.000 0.992 139 E CA -0.591 55.413 56.400 -0.659 0.000 0.829 139 E CB 0.066 29.484 29.700 -0.471 0.000 1.158 139 E HN 0.363 nan 8.360 nan 0.000 0.435 140 Y N -1.137 119.303 120.300 0.234 0.000 2.656 140 Y HA -0.177 4.372 4.550 -0.000 0.000 0.032 140 Y C -2.605 173.300 175.900 0.009 0.000 1.862 140 Y CA -1.001 57.150 58.100 0.084 0.000 1.309 140 Y CB -1.396 37.106 38.460 0.071 0.000 1.965 140 Y HN 0.459 nan 8.280 nan 0.000 0.275 141 P HA 0.131 nan 4.420 nan 0.000 0.276 141 P C 0.175 177.422 177.300 -0.089 0.000 1.243 141 P CA -0.025 62.803 63.100 -0.452 0.000 0.768 141 P CB 0.982 32.220 31.700 -0.771 0.000 0.856 142 E N 1.794 122.005 120.200 0.019 0.000 2.318 142 E HA -0.021 4.328 4.350 -0.000 0.000 0.193 142 E C 0.372 176.983 176.600 0.018 0.000 0.998 142 E CA 0.490 56.918 56.400 0.047 0.000 0.859 142 E CB 0.057 29.809 29.700 0.087 0.000 0.812 142 E HN 0.581 nan 8.360 nan 0.000 0.492 143 N N -1.402 117.296 118.700 -0.005 0.000 2.972 143 N HA 0.025 4.764 4.740 -0.000 0.000 0.262 143 N C -0.156 175.340 175.510 -0.022 0.000 1.478 143 N CA -0.601 52.449 53.050 0.001 0.000 0.841 143 N CB 0.481 38.982 38.487 0.023 0.000 1.512 143 N HN -0.313 nan 8.380 nan 0.000 0.548 144 D N -0.975 119.432 120.400 0.012 0.000 2.182 144 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 144 D C 1.202 177.500 176.300 -0.002 0.000 0.986 144 D CA 1.733 55.757 54.000 0.039 0.000 0.847 144 D CB 0.207 41.066 40.800 0.097 0.000 0.942 144 D HN 0.562 nan 8.370 nan 0.000 0.467 145 Q N -0.037 119.770 119.800 0.011 0.000 2.046 145 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 145 Q C 2.320 178.317 176.000 -0.005 0.000 0.975 145 Q CA 1.269 57.084 55.803 0.019 0.000 0.836 145 Q CB -0.282 28.482 28.738 0.042 0.000 0.896 145 Q HN 0.439 nan 8.270 nan 0.000 0.428 146 Q N -0.028 119.764 119.800 -0.013 0.000 2.124 146 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 146 Q C 2.132 177.972 176.000 -0.267 0.000 0.977 146 Q CA 1.218 57.003 55.803 -0.031 0.000 0.850 146 Q CB -0.295 28.441 28.738 -0.004 0.000 0.901 146 Q HN 0.440 nan 8.270 nan 0.000 0.429 147 A N 1.579 124.212 122.820 -0.311 0.000 1.933 147 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 147 A C 1.922 179.200 177.584 -0.510 0.000 1.175 147 A CA 1.539 53.307 52.037 -0.449 0.000 0.628 147 A CB -0.643 18.046 19.000 -0.518 0.000 0.814 147 A HN 0.358 nan 8.150 nan 0.000 0.444 148 N N -0.293 118.169 118.700 -0.397 0.000 2.216 148 N HA -0.146 4.593 4.740 -0.000 0.000 0.183 148 N C 0.831 176.318 175.510 -0.038 0.000 1.017 148 N CA 1.462 54.399 53.050 -0.188 0.000 0.861 148 N CB -0.181 38.308 38.487 0.002 0.000 0.986 148 N HN 0.361 nan 8.380 nan 0.000 0.428 149 D N 0.203 120.612 120.400 0.015 0.000 2.178 149 D HA -0.121 4.519 4.640 -0.000 0.000 0.202 149 D C 1.597 178.020 176.300 0.207 0.000 0.974 149 D CA 0.337 54.409 54.000 0.120 0.000 0.841 149 D CB -0.422 40.497 40.800 0.198 0.000 0.953 149 D HN 0.225 nan 8.370 nan 0.000 0.478 150 F N 1.542 121.442 119.950 -0.083 0.000 2.134 150 F HA -0.153 4.373 4.527 -0.000 0.000 0.299 150 F C 2.141 177.877 175.800 -0.108 0.000 1.097 150 F CA 0.532 58.468 58.000 -0.107 0.000 1.264 150 F CB -0.600 38.123 39.000 -0.461 0.000 1.001 150 F HN -0.205 nan 8.300 nan 0.000 0.479 151 V N 0.486 120.396 119.914 -0.008 0.000 2.358 151 V HA -0.284 3.835 4.120 -0.000 0.000 0.246 151 V C 2.602 178.684 176.094 -0.019 0.000 1.047 151 V CA 1.616 63.865 62.300 -0.085 0.000 1.035 151 V CB -0.675 31.125 31.823 -0.038 0.000 0.658 151 V HN 0.275 nan 8.190 nan 0.000 0.452 152 L N -0.848 120.393 121.223 0.030 0.000 2.093 152 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 152 L C 2.428 179.318 176.870 0.034 0.000 1.085 152 L CA 1.041 55.903 54.840 0.037 0.000 0.755 152 L CB -0.558 41.532 42.059 0.051 0.000 0.904 152 L HN 0.335 nan 8.230 nan 0.000 0.435 153 L N -0.401 120.854 121.223 0.054 0.000 2.046 153 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 153 L C 2.308 179.166 176.870 -0.021 0.000 1.077 153 L CA 1.672 56.510 54.840 -0.003 0.000 0.747 153 L CB -0.415 41.645 42.059 0.002 0.000 0.896 153 L HN 0.056 nan 8.230 nan 0.000 0.432 154 L N -0.359 120.851 121.223 -0.023 0.000 2.046 154 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 154 L C 2.752 179.603 176.870 -0.032 0.000 1.077 154 L CA 1.644 56.440 54.840 -0.074 0.000 0.747 154 L CB -0.903 41.029 42.059 -0.210 0.000 0.896 154 L HN 0.279 nan 8.230 nan 0.000 0.432 155 R N -0.963 119.527 120.500 -0.017 0.000 2.081 155 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 155 R C 2.134 178.454 176.300 0.034 0.000 1.131 155 R CA 1.162 57.268 56.100 0.009 0.000 0.960 155 R CB -0.165 30.144 30.300 0.016 0.000 0.856 155 R HN 0.246 nan 8.270 nan 0.000 0.436 156 E N 0.297 120.521 120.200 0.040 0.000 2.051 156 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 156 E C 1.913 178.565 176.600 0.086 0.000 0.991 156 E CA 1.088 57.526 56.400 0.063 0.000 0.799 156 E CB -0.076 29.664 29.700 0.066 0.000 0.748 156 E HN 0.034 nan 8.360 nan 0.000 0.449 157 V N 0.457 120.425 119.914 0.090 0.000 2.307 157 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 157 V C 2.422 178.571 176.094 0.091 0.000 1.045 157 V CA 1.901 64.274 62.300 0.122 0.000 1.024 157 V CB -0.527 31.384 31.823 0.146 0.000 0.651 157 V HN 0.158 nan 8.190 nan 0.000 0.449 158 R N 0.770 121.308 120.500 0.063 0.000 2.091 158 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 158 R C 2.273 178.628 176.300 0.091 0.000 1.136 158 R CA 2.561 58.701 56.100 0.066 0.000 0.959 158 R CB -1.263 29.065 30.300 0.046 0.000 0.856 158 R HN 0.533 nan 8.270 nan 0.000 0.437 159 T N 0.130 114.734 114.554 0.084 0.000 2.737 159 T HA -0.057 4.293 4.350 -0.000 0.000 0.265 159 T C 1.784 176.550 174.700 0.109 0.000 1.038 159 T CA 1.481 63.634 62.100 0.090 0.000 1.144 159 T CB -0.530 68.383 68.868 0.074 0.000 0.866 159 T HN 0.431 nan 8.240 nan 0.000 0.434 160 A N 1.180 124.066 122.820 0.110 0.000 1.933 160 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 160 A C 2.196 179.874 177.584 0.157 0.000 1.175 160 A CA 1.090 53.200 52.037 0.121 0.000 0.628 160 A CB -0.752 18.311 19.000 0.106 0.000 0.814 160 A HN 0.329 nan 8.150 nan 0.000 0.444 161 L N 0.215 121.528 121.223 0.150 0.000 2.046 161 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 161 L C 1.707 178.761 176.870 0.307 0.000 1.077 161 L CA 2.073 57.034 54.840 0.202 0.000 0.747 161 L CB -0.839 41.316 42.059 0.161 0.000 0.896 161 L HN 0.370 nan 8.230 nan 0.000 0.432 162 D N -1.601 118.930 120.400 0.219 0.000 2.149 162 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 162 D C 2.260 178.664 176.300 0.173 0.000 0.972 162 D CA 1.108 55.226 54.000 0.196 0.000 0.835 162 D CB 0.108 40.994 40.800 0.144 0.000 0.966 162 D HN 0.215 nan 8.370 nan 0.000 0.476 163 S N 0.169 115.966 115.700 0.162 0.000 2.356 163 S HA -0.180 4.290 4.470 -0.000 0.000 0.223 163 S C 1.872 176.560 174.600 0.147 0.000 1.032 163 S CA 0.682 58.960 58.200 0.129 0.000 1.005 163 S CB -0.481 62.790 63.200 0.118 0.000 0.867 163 S HN 0.374 nan 8.310 nan 0.000 0.449 164 Y N 2.108 122.468 120.300 0.100 0.000 2.128 164 Y HA -0.207 4.343 4.550 -0.000 0.000 0.284 164 Y C 2.755 178.749 175.900 0.156 0.000 1.154 164 Y CA 1.805 59.968 58.100 0.104 0.000 1.149 164 Y CB -0.716 37.791 38.460 0.080 0.000 0.976 164 Y HN 0.263 nan 8.280 nan 0.000 0.505 165 S N 0.070 115.906 115.700 0.227 0.000 2.382 165 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 165 S C 2.253 176.833 174.600 -0.034 0.000 1.027 165 S CA 1.260 59.555 58.200 0.159 0.000 0.991 165 S CB -0.900 62.462 63.200 0.270 0.000 0.823 165 S HN 0.674 nan 8.310 nan 0.000 0.469 166 A N 0.892 123.713 122.820 0.001 0.000 1.940 166 A HA 0.120 4.439 4.320 -0.000 0.000 0.219 166 A C 2.327 179.872 177.584 -0.064 0.000 1.176 166 A CA 2.019 54.044 52.037 -0.021 0.000 0.631 166 A CB -1.074 17.932 19.000 0.009 0.000 0.814 166 A HN 0.801 nan 8.150 nan 0.000 0.446 167 A N -1.453 121.303 122.820 -0.106 0.000 2.115 167 A HA 0.105 4.424 4.320 -0.000 0.000 0.211 167 A C 1.574 179.043 177.584 -0.192 0.000 1.169 167 A CA 0.850 52.814 52.037 -0.121 0.000 0.787 167 A CB -0.008 18.939 19.000 -0.088 0.000 0.858 167 A HN 0.553 nan 8.150 nan 0.000 0.474 168 N N -1.030 117.459 118.700 -0.352 0.000 2.193 168 N HA 0.222 4.962 4.740 -0.000 0.000 0.210 168 N C 0.626 175.966 175.510 -0.283 0.000 1.215 168 N CA 0.888 53.695 53.050 -0.405 0.000 0.901 168 N CB 1.001 39.007 38.487 -0.802 0.000 1.060 168 N HN 0.365 nan 8.380 nan 0.000 0.508 169 A N 0.123 122.823 122.820 -0.200 0.000 2.605 169 A HA 0.542 4.861 4.320 -0.000 0.000 0.292 169 A C 1.154 178.670 177.584 -0.113 0.000 1.055 169 A CA 0.214 52.191 52.037 -0.100 0.000 0.969 169 A CB -0.105 18.927 19.000 0.053 0.000 1.236 169 A HN 0.117 nan 8.150 nan 0.000 0.534 170 G N -0.710 108.030 108.800 -0.099 0.000 2.258 170 G HA2 0.098 4.058 3.960 -0.000 0.000 0.274 170 G HA3 0.098 4.058 3.960 -0.000 0.000 0.274 170 G C 1.552 176.408 174.900 -0.074 0.000 1.021 170 G CA 1.111 46.165 45.100 -0.077 0.000 0.798 170 G HN 2.235 nan 8.290 nan 0.000 0.507 171 G N -1.726 107.029 108.800 -0.075 0.000 2.141 171 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.242 171 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.242 171 G C 0.349 175.186 174.900 -0.105 0.000 0.982 171 G CA 1.086 46.152 45.100 -0.057 0.000 0.662 171 G HN 1.853 nan 8.290 nan 0.000 0.527 172 Q N 0.878 120.547 119.800 -0.217 0.000 2.304 172 Q HA 0.165 4.505 4.340 -0.000 0.000 0.301 172 Q C 0.445 176.184 176.000 -0.434 0.000 1.063 172 Q CA 0.170 55.749 55.803 -0.372 0.000 0.947 172 Q CB 0.128 28.488 28.738 -0.630 0.000 1.201 172 Q HN 0.518 nan 8.270 nan 0.000 0.389 173 H N 5.844 124.712 119.070 -0.337 0.000 2.911 173 H HA 0.175 4.731 4.556 -0.000 0.000 0.273 173 H C -0.949 174.274 175.328 -0.175 0.000 1.157 173 H CA -0.393 55.539 56.048 -0.192 0.000 1.402 173 H CB -0.182 29.544 29.762 -0.061 0.000 1.463 173 H HN 0.583 nan 8.280 nan 0.000 0.475 174 F N 4.255 124.056 119.950 -0.249 0.000 2.410 174 F HA 0.146 4.673 4.527 -0.000 0.000 0.334 174 F C 0.529 176.087 175.800 -0.403 0.000 1.134 174 F CA -0.680 57.217 58.000 -0.173 0.000 1.227 174 F CB 0.882 39.879 39.000 -0.006 0.000 1.194 174 F HN 0.312 nan 8.300 nan 0.000 0.571 175 L N 2.921 124.156 121.223 0.020 0.000 2.379 175 L HA 0.500 4.840 4.340 -0.000 0.000 0.269 175 L C -0.877 175.947 176.870 -0.077 0.000 1.084 175 L CA -0.912 53.890 54.840 -0.064 0.000 0.802 175 L CB 1.283 43.366 42.059 0.040 0.000 1.175 175 L HN 0.413 nan 8.230 nan 0.000 0.448 176 L N 1.983 123.119 121.223 -0.146 0.000 2.441 176 L HA 0.587 4.927 4.340 -0.000 0.000 0.270 176 L C -0.253 176.423 176.870 -0.324 0.000 0.973 176 L CA 0.169 54.910 54.840 -0.165 0.000 0.842 176 L CB 1.720 43.719 42.059 -0.100 0.000 1.239 176 L HN 0.777 nan 8.230 nan 0.000 0.406 177 T N 1.791 116.118 114.554 -0.378 0.000 2.864 177 T HA 0.928 5.278 4.350 -0.000 0.000 0.289 177 T C -0.543 173.964 174.700 -0.321 0.000 1.082 177 T CA -0.219 61.560 62.100 -0.536 0.000 1.009 177 T CB 1.777 70.136 68.868 -0.849 0.000 1.234 177 T HN 1.040 nan 8.240 nan 0.000 0.526 178 V N -2.274 117.461 119.914 -0.298 0.000 3.012 178 V HA 0.935 5.055 4.120 -0.000 0.000 0.307 178 V C -0.269 175.860 176.094 0.059 0.000 1.166 178 V CA -1.319 60.921 62.300 -0.101 0.000 0.974 178 V CB 1.172 32.869 31.823 -0.210 0.000 1.040 178 V HN 1.502 nan 8.190 nan 0.000 0.428 179 A N 2.610 125.537 122.820 0.179 0.000 2.362 179 A HA 0.803 5.123 4.320 -0.000 0.000 0.276 179 A C 0.389 178.145 177.584 0.288 0.000 1.153 179 A CA -0.146 52.036 52.037 0.241 0.000 0.813 179 A CB 0.116 19.267 19.000 0.252 0.000 1.081 179 A HN 1.274 nan 8.150 nan 0.000 0.507 180 S N 4.167 120.056 115.700 0.314 0.000 2.537 180 S HA 0.705 5.175 4.470 -0.000 0.000 0.301 180 S C -2.693 172.111 174.600 0.340 0.000 1.092 180 S CA -1.250 57.206 58.200 0.427 0.000 1.048 180 S CB 1.535 65.058 63.200 0.539 0.000 1.053 180 S HN 0.707 nan 8.310 nan 0.000 0.501 181 P HA 0.332 nan 4.420 nan 0.000 0.277 181 P C -0.323 177.040 177.300 0.105 0.000 1.240 181 P CA -0.437 62.708 63.100 0.074 0.000 0.798 181 P CB 1.133 32.618 31.700 -0.359 0.000 0.979 182 A N 2.014 124.827 122.820 -0.010 0.000 2.324 182 A HA 0.355 4.674 4.320 -0.000 0.000 0.220 182 A C 1.266 178.802 177.584 -0.081 0.000 1.209 182 A CA 0.310 52.366 52.037 0.032 0.000 0.918 182 A CB -0.574 18.481 19.000 0.091 0.000 0.959 182 A HN 0.621 nan 8.150 nan 0.000 0.507 183 G N 0.919 109.598 108.800 -0.201 0.000 2.361 183 G HA2 0.400 4.360 3.960 -0.000 0.000 0.260 183 G HA3 0.400 4.360 3.960 -0.000 0.000 0.260 183 G C -1.468 173.400 174.900 -0.055 0.000 1.261 183 G CA -0.708 44.299 45.100 -0.154 0.000 0.897 183 G HN 0.069 nan 8.290 nan 0.000 0.499 184 P HA -0.123 nan 4.420 nan 0.000 0.215 184 P C 1.342 178.614 177.300 -0.046 0.000 1.157 184 P CA 1.053 64.145 63.100 -0.012 0.000 0.874 184 P CB 0.324 32.031 31.700 0.012 0.000 0.790 185 D N -0.690 119.699 120.400 -0.018 0.000 2.178 185 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 185 D C 1.792 178.050 176.300 -0.070 0.000 0.980 185 D CA 1.218 55.199 54.000 -0.031 0.000 0.842 185 D CB -0.238 40.562 40.800 0.001 0.000 0.948 185 D HN 0.173 nan 8.370 nan 0.000 0.472 186 K N 0.335 120.662 120.400 -0.122 0.000 2.103 186 K HA 0.063 4.383 4.320 -0.000 0.000 0.204 186 K C 2.171 178.674 176.600 -0.162 0.000 1.052 186 K CA 0.280 56.454 56.287 -0.188 0.000 0.945 186 K CB 0.010 32.253 32.500 -0.429 0.000 0.722 186 K HN 0.107 nan 8.250 nan 0.000 0.443 187 I N 0.748 121.214 120.570 -0.174 0.000 2.315 187 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 187 I C 1.682 177.682 176.117 -0.195 0.000 1.117 187 I CA 1.255 62.414 61.300 -0.235 0.000 1.404 187 I CB -0.116 37.680 38.000 -0.341 0.000 1.071 187 I HN 0.087 nan 8.210 nan 0.000 0.419 188 K N 0.181 120.500 120.400 -0.134 0.000 2.283 188 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 188 K C 1.949 178.521 176.600 -0.047 0.000 1.048 188 K CA 0.747 56.979 56.287 -0.092 0.000 0.948 188 K CB 0.056 32.515 32.500 -0.068 0.000 0.742 188 K HN 0.155 nan 8.250 nan 0.000 0.458 189 V N 1.682 121.569 119.914 -0.046 0.000 2.488 189 V HA -0.084 4.035 4.120 -0.000 0.000 0.246 189 V C 1.119 177.218 176.094 0.008 0.000 1.046 189 V CA 0.789 63.078 62.300 -0.018 0.000 1.053 189 V CB -0.290 31.506 31.823 -0.046 0.000 0.679 189 V HN 0.213 nan 8.190 nan 0.000 0.458 190 L N 0.427 121.641 121.223 -0.014 0.000 2.461 190 L HA 0.119 4.458 4.340 -0.000 0.000 0.272 190 L C 0.363 177.318 176.870 0.142 0.000 1.197 190 L CA 0.222 55.073 54.840 0.018 0.000 0.836 190 L CB -0.132 41.955 42.059 0.046 0.000 1.105 190 L HN 0.336 nan 8.230 nan 0.000 0.477 191 H N 4.299 123.358 119.070 -0.018 0.000 2.820 191 H HA 0.139 4.694 4.556 -0.000 0.000 0.248 191 H C 0.956 176.303 175.328 0.031 0.000 1.714 191 H CA -0.608 55.432 56.048 -0.013 0.000 1.334 191 H CB 0.500 30.251 29.762 -0.018 0.000 1.693 191 H HN 0.605 nan 8.280 nan 0.000 0.548 192 L N 1.061 122.365 121.223 0.135 0.000 2.010 192 L HA -0.307 4.033 4.340 -0.000 0.000 0.219 192 L C 2.317 179.311 176.870 0.206 0.000 1.077 192 L CA 1.692 56.622 54.840 0.150 0.000 0.773 192 L CB -0.349 41.663 42.059 -0.079 0.000 0.892 192 L HN 0.507 nan 8.230 nan 0.000 0.436 193 K N -0.416 120.046 120.400 0.104 0.000 2.057 193 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 193 K C 1.777 178.441 176.600 0.107 0.000 1.050 193 K CA 1.434 57.779 56.287 0.097 0.000 0.935 193 K CB -0.145 32.378 32.500 0.038 0.000 0.715 193 K HN 0.301 nan 8.250 nan 0.000 0.439 194 D N 0.607 121.064 120.400 0.095 0.000 2.144 194 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 194 D C 1.851 178.173 176.300 0.037 0.000 0.978 194 D CA 1.203 55.245 54.000 0.069 0.000 0.833 194 D CB -0.002 40.853 40.800 0.092 0.000 0.961 194 D HN 0.191 nan 8.370 nan 0.000 0.470 195 M N 0.115 119.742 119.600 0.045 0.000 2.132 195 M HA -0.139 4.340 4.480 -0.000 0.000 0.263 195 M C 1.809 178.077 176.300 -0.054 0.000 1.065 195 M CA 1.116 56.351 55.300 -0.108 0.000 1.122 195 M CB -0.124 32.368 32.600 -0.180 0.000 1.365 195 M HN -0.151 nan 8.290 nan 0.000 0.411 196 D N 0.240 120.790 120.400 0.251 0.000 2.182 196 D HA -0.185 4.454 4.640 -0.000 0.000 0.201 196 D C 1.910 178.291 176.300 0.136 0.000 0.986 196 D CA 1.326 55.530 54.000 0.339 0.000 0.847 196 D CB 0.061 41.127 40.800 0.444 0.000 0.942 196 D HN 0.383 nan 8.370 nan 0.000 0.467 197 Q N -0.985 118.863 119.800 0.080 0.000 2.226 197 Q HA -0.133 4.206 4.340 -0.000 0.000 0.204 197 Q C 1.637 177.648 176.000 0.019 0.000 0.975 197 Q CA 0.844 56.676 55.803 0.048 0.000 0.866 197 Q CB 0.107 28.867 28.738 0.037 0.000 0.915 197 Q HN 0.424 nan 8.270 nan 0.000 0.440 198 Q N -0.662 119.120 119.800 -0.030 0.000 2.396 198 Q HA 0.099 4.439 4.340 -0.000 0.000 0.209 198 Q C 0.128 176.075 176.000 -0.088 0.000 0.906 198 Q CA 0.237 56.008 55.803 -0.054 0.000 0.927 198 Q CB 0.481 29.160 28.738 -0.098 0.000 1.069 198 Q HN 0.183 nan 8.270 nan 0.000 0.523 199 L N 1.294 122.429 121.223 -0.146 0.000 2.375 199 L HA 0.153 4.492 4.340 -0.000 0.000 0.271 199 L C 0.800 177.631 176.870 -0.065 0.000 1.107 199 L CA 0.446 55.151 54.840 -0.224 0.000 0.806 199 L CB 0.832 42.575 42.059 -0.527 0.000 1.146 199 L HN -0.014 nan 8.230 nan 0.000 0.447 200 D N 1.176 121.519 120.400 -0.096 0.000 2.277 200 D HA 0.126 4.766 4.640 -0.000 0.000 0.209 200 D C -0.583 175.856 176.300 0.232 0.000 0.970 200 D CA 1.074 55.123 54.000 0.081 0.000 0.874 200 D CB 0.347 41.200 40.800 0.089 0.000 0.982 200 D HN 0.408 nan 8.370 nan 0.000 0.504 201 F N -2.748 117.197 119.950 -0.008 0.000 2.769 201 F HA 0.490 5.017 4.527 -0.000 0.000 0.313 201 F C -2.289 173.536 175.800 0.043 0.000 1.146 201 F CA -1.781 56.274 58.000 0.091 0.000 0.934 201 F CB 0.412 39.435 39.000 0.038 0.000 1.283 201 F HN -0.330 nan 8.300 nan 0.000 0.443 202 W N 1.845 123.275 121.300 0.217 0.000 2.475 202 W HA 0.547 5.207 4.660 -0.000 0.000 0.317 202 W C -0.642 175.953 176.519 0.126 0.000 1.046 202 W CA -0.808 56.590 57.345 0.088 0.000 1.215 202 W CB 1.365 30.815 29.460 -0.016 0.000 1.335 202 W HN 0.344 nan 8.180 nan 0.000 0.471 203 N N 3.775 122.670 118.700 0.325 0.000 2.558 203 N HA 0.147 4.887 4.740 -0.000 0.000 0.233 203 N C -0.870 174.731 175.510 0.151 0.000 1.038 203 N CA -0.505 52.687 53.050 0.237 0.000 0.934 203 N CB 1.062 39.704 38.487 0.260 0.000 1.175 203 N HN 0.368 nan 8.380 nan 0.000 0.512 204 L N 2.676 123.920 121.223 0.036 0.000 2.477 204 L HA 0.169 4.509 4.340 -0.000 0.000 0.272 204 L C 0.473 177.267 176.870 -0.127 0.000 1.157 204 L CA 0.395 55.197 54.840 -0.063 0.000 0.889 204 L CB 0.221 42.175 42.059 -0.176 0.000 1.158 204 L HN 0.418 nan 8.230 nan 0.000 0.473 205 M N 6.512 126.002 119.600 -0.184 0.000 3.213 205 M HA 0.223 4.703 4.480 -0.000 0.000 0.275 205 M C 0.636 176.531 176.300 -0.676 0.000 1.424 205 M CA -0.060 54.859 55.300 -0.635 0.000 1.561 205 M CB 0.086 32.430 32.600 -0.426 0.000 1.109 205 M HN 0.794 nan 8.290 nan 0.000 0.552 206 A N 3.436 125.932 122.820 -0.540 0.000 3.118 206 A HA 0.403 4.723 4.320 -0.000 0.000 0.256 206 A C -0.720 176.572 177.584 -0.487 0.000 1.667 206 A CA -0.197 51.682 52.037 -0.263 0.000 1.338 206 A CB -0.900 18.049 19.000 -0.085 0.000 1.127 206 A HN 0.740 nan 8.150 nan 0.000 0.634 207 Y N -4.459 115.640 120.300 -0.334 0.000 2.853 207 Y HA 0.546 5.096 4.550 -0.000 0.000 0.326 207 Y C -0.247 175.560 175.900 -0.154 0.000 1.384 207 Y CA -1.872 55.991 58.100 -0.394 0.000 1.077 207 Y CB 0.203 38.609 38.460 -0.090 0.000 1.395 207 Y HN 0.176 nan 8.280 nan 0.000 0.451 208 D N -0.442 120.151 120.400 0.321 0.000 2.837 208 D HA -0.240 4.399 4.640 -0.000 0.000 0.230 208 D C 0.457 177.042 176.300 0.475 0.000 1.152 208 D CA 1.284 55.529 54.000 0.409 0.000 0.736 208 D CB -1.346 39.683 40.800 0.382 0.000 1.084 208 D HN 0.890 nan 8.370 nan 0.000 0.429 209 Y N -0.607 119.841 120.300 0.247 0.000 2.373 209 Y HA 0.106 4.655 4.550 -0.000 0.000 0.293 209 Y C 1.715 177.846 175.900 0.384 0.000 1.129 209 Y CA 0.705 58.927 58.100 0.202 0.000 1.226 209 Y CB 0.397 38.998 38.460 0.236 0.000 1.000 209 Y HN 0.185 nan 8.280 nan 0.000 0.549 210 A N -0.280 122.809 122.820 0.448 0.000 2.454 210 A HA 0.793 5.112 4.320 -0.000 0.000 0.302 210 A C -0.103 177.430 177.584 -0.085 0.000 1.079 210 A CA 0.099 52.239 52.037 0.172 0.000 0.731 210 A CB 1.631 20.764 19.000 0.221 0.000 1.299 210 A HN 0.213 nan 8.150 nan 0.000 0.413 211 G N -0.865 107.585 108.800 -0.584 0.000 2.348 211 G HA2 0.495 4.454 3.960 -0.000 0.000 0.296 211 G HA3 0.495 4.454 3.960 -0.000 0.000 0.296 211 G C 0.768 175.321 174.900 -0.577 0.000 1.258 211 G CA 0.694 45.397 45.100 -0.661 0.000 0.868 211 G HN 1.715 nan 8.290 nan 0.000 0.488 212 S N -0.533 114.996 115.700 -0.285 0.000 2.465 212 S HA -0.079 4.391 4.470 -0.000 0.000 0.241 212 S C 1.859 176.552 174.600 0.154 0.000 1.000 212 S CA 2.169 60.388 58.200 0.032 0.000 0.964 212 S CB -0.601 62.666 63.200 0.112 0.000 0.763 212 S HN 1.209 nan 8.310 nan 0.000 0.512 213 F N 1.012 121.086 119.950 0.207 0.000 2.765 213 F HA 0.548 5.075 4.527 -0.000 0.000 0.302 213 F C 0.415 176.362 175.800 0.245 0.000 1.111 213 F CA -1.061 57.061 58.000 0.203 0.000 1.359 213 F CB -0.670 38.424 39.000 0.157 0.000 1.097 213 F HN -0.050 nan 8.300 nan 0.000 0.577 214 S N 0.290 115.921 115.700 -0.114 0.000 2.585 214 S HA 0.213 4.683 4.470 -0.000 0.000 0.277 214 S C 1.121 175.882 174.600 0.269 0.000 1.241 214 S CA -0.398 57.850 58.200 0.079 0.000 1.041 214 S CB 1.703 64.874 63.200 -0.048 0.000 0.987 214 S HN 0.256 nan 8.310 nan 0.000 0.512 215 S N 1.096 116.914 115.700 0.196 0.000 2.406 215 S HA 0.149 4.619 4.470 -0.000 0.000 0.228 215 S C 0.461 175.179 174.600 0.197 0.000 1.020 215 S CA 0.764 59.055 58.200 0.151 0.000 0.965 215 S CB -0.203 63.046 63.200 0.081 0.000 0.798 215 S HN 0.461 nan 8.310 nan 0.000 0.488 216 L N 0.331 121.666 121.223 0.187 0.000 2.359 216 L HA 0.428 4.768 4.340 -0.000 0.000 0.256 216 L C 0.025 176.780 176.870 -0.192 0.000 1.026 216 L CA -0.956 53.956 54.840 0.120 0.000 0.828 216 L CB 1.859 43.896 42.059 -0.037 0.000 1.406 216 L HN 0.027 nan 8.230 nan 0.000 0.413 217 S N -0.403 114.998 115.700 -0.500 0.000 2.579 217 S HA 0.724 5.194 4.470 -0.000 0.000 0.275 217 S C -0.027 173.919 174.600 -1.089 0.000 1.345 217 S CA 0.099 57.377 58.200 -1.536 0.000 1.031 217 S CB 1.333 63.812 63.200 -1.202 0.000 0.892 217 S HN 0.928 nan 8.310 nan 0.000 0.529 218 G N 0.381 108.434 108.800 -1.246 0.000 2.550 218 G HA2 0.499 4.459 3.960 -0.000 0.000 0.293 218 G HA3 0.499 4.459 3.960 -0.000 0.000 0.293 218 G C -1.984 172.614 174.900 -0.505 0.000 1.402 218 G CA -1.055 43.636 45.100 -0.681 0.000 0.784 218 G HN 0.831 nan 8.290 nan 0.000 0.482 219 H N 0.136 119.159 119.070 -0.079 0.000 2.580 219 H HA 0.322 4.878 4.556 -0.000 0.000 0.322 219 H C 1.239 176.658 175.328 0.152 0.000 1.082 219 H CA 0.107 56.170 56.048 0.025 0.000 1.383 219 H CB 1.813 31.586 29.762 0.018 0.000 1.450 219 H HN 0.613 nan 8.280 nan 0.000 0.505 220 Q N 2.135 122.070 119.800 0.225 0.000 2.425 220 Q HA 0.234 4.573 4.340 -0.000 0.000 0.204 220 Q C 0.634 176.522 176.000 -0.187 0.000 0.933 220 Q CA 0.732 56.634 55.803 0.164 0.000 0.939 220 Q CB 0.772 29.611 28.738 0.170 0.000 1.044 220 Q HN 0.568 nan 8.270 nan 0.000 0.513 221 A N 1.404 124.121 122.820 -0.171 0.000 2.538 221 A HA 0.138 4.458 4.320 -0.000 0.000 0.276 221 A C -0.486 177.009 177.584 -0.149 0.000 0.908 221 A CA -0.660 51.113 52.037 -0.440 0.000 1.042 221 A CB -0.218 18.641 19.000 -0.236 0.000 1.218 221 A HN 0.455 nan 8.150 nan 0.000 0.517 222 N N 0.463 119.213 118.700 0.084 0.000 2.407 222 N HA 0.085 4.825 4.740 -0.000 0.000 0.250 222 N C 0.795 176.325 175.510 0.033 0.000 1.236 222 N CA 0.318 53.399 53.050 0.052 0.000 0.879 222 N CB 1.362 39.895 38.487 0.076 0.000 1.088 222 N HN -0.057 nan 8.380 nan 0.000 0.450 223 V N 1.485 121.271 119.914 -0.213 0.000 2.446 223 V HA -0.013 4.107 4.120 -0.000 0.000 0.244 223 V C 0.194 175.965 176.094 -0.538 0.000 1.039 223 V CA 1.171 63.151 62.300 -0.534 0.000 1.045 223 V CB -0.652 30.540 31.823 -1.051 0.000 0.681 223 V HN 0.625 nan 8.190 nan 0.000 0.459 224 Y N -0.730 119.517 120.300 -0.089 0.000 2.587 224 Y HA 0.403 4.953 4.550 -0.000 0.000 0.337 224 Y C 0.458 176.341 175.900 -0.027 0.000 1.065 224 Y CA -1.018 57.053 58.100 -0.049 0.000 1.126 224 Y CB 0.814 39.240 38.460 -0.058 0.000 1.279 224 Y HN -0.038 nan 8.280 nan 0.000 0.489 225 N N 1.335 120.137 118.700 0.170 0.000 2.530 225 N HA -0.045 4.695 4.740 -0.000 0.000 0.277 225 N C -1.304 174.236 175.510 0.051 0.000 1.168 225 N CA -0.071 53.026 53.050 0.077 0.000 0.979 225 N CB 0.988 39.499 38.487 0.040 0.000 1.141 225 N HN 0.694 nan 8.380 nan 0.000 0.459 226 D N 1.576 121.991 120.400 0.026 0.000 2.422 226 D HA 0.050 4.690 4.640 -0.000 0.000 0.227 226 D C 1.248 177.545 176.300 -0.005 0.000 1.190 226 D CA -0.211 53.791 54.000 0.003 0.000 0.905 226 D CB 0.451 41.253 40.800 0.002 0.000 1.034 226 D HN 0.621 nan 8.370 nan 0.000 0.507 227 T N -0.333 114.213 114.554 -0.013 0.000 2.929 227 T HA -0.171 4.178 4.350 -0.000 0.000 0.271 227 T C 1.620 176.307 174.700 -0.021 0.000 1.085 227 T CA 1.273 63.361 62.100 -0.020 0.000 1.125 227 T CB -0.115 68.737 68.868 -0.026 0.000 0.874 227 T HN 0.257 nan 8.240 nan 0.000 0.494 228 S N 0.407 116.095 115.700 -0.020 0.000 2.524 228 S HA 0.166 4.636 4.470 -0.000 0.000 0.216 228 S C 0.882 175.468 174.600 -0.024 0.000 0.987 228 S CA -0.248 57.940 58.200 -0.021 0.000 0.909 228 S CB -0.416 62.772 63.200 -0.019 0.000 0.781 228 S HN 0.694 nan 8.310 nan 0.000 0.521 229 N N 0.889 119.575 118.700 -0.022 0.000 2.666 229 N HA 0.255 4.995 4.740 -0.000 0.000 0.253 229 N C -2.736 172.760 175.510 -0.023 0.000 1.621 229 N CA -1.242 51.790 53.050 -0.030 0.000 0.785 229 N CB 1.008 39.478 38.487 -0.030 0.000 1.332 229 N HN -0.016 nan 8.380 nan 0.000 0.514 230 P HA -0.171 nan 4.420 nan 0.000 0.217 230 P C 1.369 178.646 177.300 -0.039 0.000 1.151 230 P CA 1.007 64.089 63.100 -0.029 0.000 0.849 230 P CB 0.311 31.990 31.700 -0.036 0.000 0.787 231 L N -0.728 120.462 121.223 -0.055 0.000 2.265 231 L HA -0.145 4.195 4.340 -0.000 0.000 0.215 231 L C 2.303 179.115 176.870 -0.096 0.000 1.117 231 L CA 1.763 56.559 54.840 -0.074 0.000 0.782 231 L CB -0.933 41.078 42.059 -0.081 0.000 0.914 231 L HN 0.159 nan 8.230 nan 0.000 0.441 232 S N -1.974 113.675 115.700 -0.086 0.000 2.496 232 S HA -0.051 4.419 4.470 -0.000 0.000 0.224 232 S C 1.160 175.782 174.600 0.037 0.000 0.996 232 S CA 0.473 58.597 58.200 -0.125 0.000 0.927 232 S CB -0.400 62.743 63.200 -0.095 0.000 0.774 232 S HN 0.444 nan 8.310 nan 0.000 0.524 233 T N -0.147 114.447 114.554 0.065 0.000 3.390 233 T HA 0.466 4.816 4.350 -0.000 0.000 0.351 233 T C -1.848 172.862 174.700 0.017 0.000 1.759 233 T CA -1.602 60.563 62.100 0.108 0.000 1.561 233 T CB 1.292 70.223 68.868 0.105 0.000 1.011 233 T HN 0.059 nan 8.240 nan 0.000 0.689 234 P HA 0.071 nan 4.420 nan 0.000 0.222 234 P C -0.313 176.672 177.300 -0.524 0.000 1.147 234 P CA 0.520 63.493 63.100 -0.211 0.000 0.790 234 P CB 0.019 31.667 31.700 -0.086 0.000 0.780 235 F N 0.042 119.939 119.950 -0.089 0.000 2.643 235 F HA 0.422 4.949 4.527 -0.000 0.000 0.314 235 F C 0.364 176.001 175.800 -0.272 0.000 1.096 235 F CA -0.927 56.895 58.000 -0.297 0.000 0.953 235 F CB 1.638 40.228 39.000 -0.683 0.000 1.345 235 F HN -0.166 nan 8.300 nan 0.000 0.468 236 N N -1.437 117.206 118.700 -0.096 0.000 2.396 236 N HA 0.212 4.951 4.740 -0.000 0.000 0.275 236 N C -0.712 174.797 175.510 -0.001 0.000 1.218 236 N CA -0.621 52.439 53.050 0.016 0.000 0.812 236 N CB 1.837 40.353 38.487 0.048 0.000 1.592 236 N HN 0.475 nan 8.380 nan 0.000 0.480 237 T N 0.455 115.063 114.554 0.091 0.000 2.867 237 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 237 T C 1.615 176.357 174.700 0.069 0.000 1.057 237 T CA 1.560 63.717 62.100 0.095 0.000 1.136 237 T CB -0.102 68.794 68.868 0.046 0.000 0.874 237 T HN 0.588 nan 8.240 nan 0.000 0.466 238 Q N 1.305 121.121 119.800 0.026 0.000 2.061 238 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 238 Q C 2.286 178.356 176.000 0.117 0.000 0.984 238 Q CA 2.038 57.919 55.803 0.131 0.000 0.846 238 Q CB -1.011 27.845 28.738 0.197 0.000 0.902 238 Q HN 0.431 nan 8.270 nan 0.000 0.421 239 T N 0.346 114.949 114.554 0.081 0.000 2.720 239 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 239 T C 1.670 176.408 174.700 0.064 0.000 1.037 239 T CA 1.541 63.676 62.100 0.057 0.000 1.144 239 T CB -0.667 68.218 68.868 0.028 0.000 0.864 239 T HN 0.500 nan 8.240 nan 0.000 0.444 240 A N 1.259 124.131 122.820 0.086 0.000 1.858 240 A HA -0.001 4.318 4.320 -0.000 0.000 0.216 240 A C 2.321 180.051 177.584 0.244 0.000 1.190 240 A CA 1.288 53.417 52.037 0.154 0.000 0.617 240 A CB -0.948 18.154 19.000 0.171 0.000 0.827 240 A HN 0.476 nan 8.150 nan 0.000 0.443 241 L N -0.424 120.898 121.223 0.166 0.000 2.127 241 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 241 L C 2.021 178.950 176.870 0.099 0.000 1.089 241 L CA 1.388 56.299 54.840 0.119 0.000 0.757 241 L CB -0.670 41.427 42.059 0.063 0.000 0.899 241 L HN 0.352 nan 8.230 nan 0.000 0.434 242 D N 0.033 120.482 120.400 0.081 0.000 2.144 242 D HA -0.137 4.503 4.640 -0.000 0.000 0.200 242 D C 2.391 178.699 176.300 0.013 0.000 0.978 242 D CA 1.113 55.139 54.000 0.043 0.000 0.833 242 D CB -0.072 40.753 40.800 0.041 0.000 0.961 242 D HN 0.283 nan 8.370 nan 0.000 0.470 243 L N -0.412 120.812 121.223 0.002 0.000 2.056 243 L HA -0.183 4.156 4.340 -0.000 0.000 0.207 243 L C 2.416 179.193 176.870 -0.154 0.000 1.078 243 L CA 0.962 55.748 54.840 -0.091 0.000 0.749 243 L CB -0.438 41.533 42.059 -0.147 0.000 0.901 243 L HN 0.048 nan 8.230 nan 0.000 0.433 244 Y N 0.142 120.356 120.300 -0.143 0.000 2.089 244 Y HA -0.223 4.327 4.550 -0.000 0.000 0.282 244 Y C 2.836 178.618 175.900 -0.198 0.000 1.139 244 Y CA 1.451 59.412 58.100 -0.233 0.000 1.123 244 Y CB -0.290 37.985 38.460 -0.308 0.000 0.980 244 Y HN -0.021 nan 8.280 nan 0.000 0.493 245 R N -0.391 120.124 120.500 0.025 0.000 2.120 245 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 245 R C 2.362 178.641 176.300 -0.034 0.000 1.123 245 R CA 1.065 57.152 56.100 -0.021 0.000 0.975 245 R CB -0.502 29.788 30.300 -0.017 0.000 0.866 245 R HN 0.329 nan 8.270 nan 0.000 0.446 246 A N 0.412 123.209 122.820 -0.039 0.000 2.016 246 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 246 A C 2.175 179.722 177.584 -0.062 0.000 1.162 246 A CA 1.279 53.289 52.037 -0.045 0.000 0.662 246 A CB -0.487 18.487 19.000 -0.044 0.000 0.812 246 A HN 0.428 nan 8.150 nan 0.000 0.450 247 G N -1.721 107.024 108.800 -0.093 0.000 2.848 247 G HA2 0.335 4.295 3.960 -0.000 0.000 0.208 247 G HA3 0.335 4.295 3.960 -0.000 0.000 0.208 247 G C 1.113 175.967 174.900 -0.076 0.000 1.152 247 G CA 0.589 45.625 45.100 -0.107 0.000 0.789 247 G HN 1.622 nan 8.290 nan 0.000 0.531 248 G N -1.531 107.233 108.800 -0.060 0.000 2.176 248 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.232 248 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.232 248 G C 0.143 175.024 174.900 -0.032 0.000 0.986 248 G CA 0.003 45.082 45.100 -0.035 0.000 0.643 248 G HN 0.686 nan 8.290 nan 0.000 0.522 249 V N 3.540 123.410 119.914 -0.073 0.000 2.408 249 V HA 0.409 4.529 4.120 -0.000 0.000 0.267 249 V C -1.096 174.951 176.094 -0.079 0.000 1.047 249 V CA -1.346 60.891 62.300 -0.105 0.000 0.937 249 V CB 1.167 32.797 31.823 -0.323 0.000 0.999 249 V HN 0.275 nan 8.190 nan 0.000 0.472 250 P HA 0.081 nan 4.420 nan 0.000 0.268 250 P C 0.638 177.913 177.300 -0.043 0.000 1.205 250 P CA 0.016 63.104 63.100 -0.020 0.000 0.771 250 P CB 1.227 32.935 31.700 0.013 0.000 0.858 251 A N 4.437 127.228 122.820 -0.048 0.000 1.940 251 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 251 A C 1.826 179.386 177.584 -0.041 0.000 1.176 251 A CA 1.796 53.794 52.037 -0.064 0.000 0.631 251 A CB -1.277 17.684 19.000 -0.064 0.000 0.814 251 A HN 0.753 nan 8.150 nan 0.000 0.446 252 N N -0.393 118.298 118.700 -0.015 0.000 2.573 252 N HA -0.119 4.621 4.740 -0.000 0.000 0.187 252 N C 0.954 176.482 175.510 0.029 0.000 1.107 252 N CA 1.111 54.161 53.050 -0.000 0.000 0.918 252 N CB -0.186 38.295 38.487 -0.009 0.000 0.966 252 N HN 0.537 nan 8.380 nan 0.000 0.448 253 K N 0.181 120.617 120.400 0.060 0.000 2.358 253 K HA 0.328 4.648 4.320 -0.000 0.000 0.197 253 K C 0.077 176.803 176.600 0.209 0.000 1.025 253 K CA -0.032 56.361 56.287 0.177 0.000 1.104 253 K CB 0.818 33.473 32.500 0.258 0.000 0.855 253 K HN 0.189 nan 8.250 nan 0.000 0.531 254 I N 1.975 122.565 120.570 0.034 0.000 2.312 254 I HA 0.152 4.321 4.170 -0.000 0.000 0.290 254 I C -0.383 175.713 176.117 -0.035 0.000 1.008 254 I CA -0.901 60.376 61.300 -0.037 0.000 1.226 254 I CB 1.634 39.495 38.000 -0.232 0.000 1.371 254 I HN -0.300 nan 8.210 nan 0.000 0.468 255 V N 7.089 127.006 119.914 0.004 0.000 2.439 255 V HA 0.238 4.358 4.120 -0.000 0.000 0.282 255 V C 0.241 176.289 176.094 -0.076 0.000 1.039 255 V CA -0.667 61.595 62.300 -0.064 0.000 0.913 255 V CB 2.041 33.813 31.823 -0.085 0.000 0.983 255 V HN 0.522 nan 8.190 nan 0.000 0.460 256 L N 5.152 126.304 121.223 -0.118 0.000 2.325 256 L HA 0.445 4.785 4.340 -0.000 0.000 0.284 256 L C 0.847 177.620 176.870 -0.161 0.000 1.089 256 L CA 0.165 54.937 54.840 -0.114 0.000 0.836 256 L CB 0.399 42.410 42.059 -0.080 0.000 1.184 256 L HN 0.829 nan 8.230 nan 0.000 0.444 257 G N 5.966 114.711 108.800 -0.092 0.000 2.432 257 G HA2 0.471 4.431 3.960 -0.000 0.000 0.257 257 G HA3 0.471 4.431 3.960 -0.000 0.000 0.257 257 G C -0.479 174.459 174.900 0.063 0.000 1.238 257 G CA -0.493 44.614 45.100 0.011 0.000 0.838 257 G HN 0.659 nan 8.290 nan 0.000 0.547 258 M N 3.166 122.828 119.600 0.103 0.000 2.446 258 M HA 0.350 4.829 4.480 -0.000 0.000 0.294 258 M C -2.544 173.894 176.300 0.229 0.000 1.158 258 M CA -1.851 53.522 55.300 0.121 0.000 0.899 258 M CB 3.508 36.065 32.600 -0.073 0.000 1.687 258 M HN 0.305 nan 8.290 nan 0.000 0.455 259 P HA 0.296 nan 4.420 nan 0.000 0.282 259 P C -0.832 176.403 177.300 -0.109 0.000 1.249 259 P CA -0.350 62.590 63.100 -0.266 0.000 0.806 259 P CB 1.236 32.448 31.700 -0.813 0.000 0.984 260 L N 2.711 123.933 121.223 -0.002 0.000 3.141 260 L HA 0.309 4.649 4.340 -0.000 0.000 0.267 260 L C -0.384 176.621 176.870 0.226 0.000 1.281 260 L CA -0.387 54.513 54.840 0.100 0.000 1.037 260 L CB -0.385 41.764 42.059 0.150 0.000 1.407 260 L HN 0.491 nan 8.230 nan 0.000 0.566 261 Y N -3.033 117.346 120.300 0.131 0.000 2.689 261 Y HA 0.837 5.387 4.550 -0.000 0.000 0.333 261 Y C -0.312 175.729 175.900 0.234 0.000 1.208 261 Y CA -1.342 56.856 58.100 0.164 0.000 1.055 261 Y CB 0.928 39.433 38.460 0.075 0.000 1.304 261 Y HN -0.121 nan 8.280 nan 0.000 0.455 262 G N 1.083 110.141 108.800 0.431 0.000 2.481 262 G HA2 0.640 4.599 3.960 -0.000 0.000 0.315 262 G HA3 0.640 4.599 3.960 -0.000 0.000 0.315 262 G C -1.533 173.642 174.900 0.457 0.000 1.231 262 G CA -1.438 43.910 45.100 0.414 0.000 0.968 262 G HN 0.525 nan 8.290 nan 0.000 0.482 263 R N 0.909 121.595 120.500 0.310 0.000 2.255 263 R HA 0.434 4.774 4.340 -0.000 0.000 0.326 263 R C 0.072 176.313 176.300 -0.100 0.000 0.986 263 R CA -0.347 55.816 56.100 0.105 0.000 0.847 263 R CB 1.511 31.829 30.300 0.030 0.000 1.111 263 R HN 0.688 nan 8.270 nan 0.000 0.452 264 S N 2.290 117.877 115.700 -0.189 0.000 2.651 264 S HA 0.729 5.199 4.470 -0.000 0.000 0.291 264 S C -0.451 173.604 174.600 -0.908 0.000 1.141 264 S CA -0.620 57.351 58.200 -0.382 0.000 1.027 264 S CB 1.080 64.263 63.200 -0.029 0.000 1.043 264 S HN 0.363 nan 8.310 nan 0.000 0.530 265 F N 0.071 119.718 119.950 -0.506 0.000 2.557 265 F HA 0.703 5.229 4.527 -0.000 0.000 0.316 265 F C 0.299 175.909 175.800 -0.317 0.000 1.141 265 F CA -0.801 56.952 58.000 -0.412 0.000 0.922 265 F CB 1.803 40.479 39.000 -0.540 0.000 1.194 265 F HN 0.935 nan 8.300 nan 0.000 0.443 266 A N 2.189 125.115 122.820 0.177 0.000 2.294 266 A HA 0.637 4.957 4.320 -0.000 0.000 0.330 266 A C 0.281 178.067 177.584 0.336 0.000 1.133 266 A CA -0.740 51.500 52.037 0.337 0.000 0.836 266 A CB 0.372 19.655 19.000 0.471 0.000 1.190 266 A HN 0.874 nan 8.150 nan 0.000 0.492 267 N N -0.208 118.671 118.700 0.298 0.000 2.725 267 N HA -0.137 4.603 4.740 -0.000 0.000 0.251 267 N C -0.257 175.387 175.510 0.222 0.000 1.031 267 N CA 1.554 54.739 53.050 0.224 0.000 0.720 267 N CB -1.237 37.356 38.487 0.178 0.000 0.930 267 N HN 0.817 nan 8.380 nan 0.000 0.543 268 T N -1.153 113.550 114.554 0.248 0.000 2.887 268 T HA 0.300 4.649 4.350 -0.000 0.000 0.288 268 T C 0.654 175.484 174.700 0.218 0.000 1.021 268 T CA -0.561 61.662 62.100 0.206 0.000 1.000 268 T CB 1.876 70.846 68.868 0.169 0.000 1.034 268 T HN 0.065 nan 8.240 nan 0.000 0.467 269 D N 1.666 122.127 120.400 0.101 0.000 2.349 269 D HA 0.368 5.007 4.640 -0.000 0.000 0.215 269 D C 0.726 176.938 176.300 -0.146 0.000 1.016 269 D CA 1.097 55.144 54.000 0.078 0.000 0.870 269 D CB -0.053 40.761 40.800 0.024 0.000 0.917 269 D HN 0.928 nan 8.370 nan 0.000 0.524 270 G N -0.474 108.144 108.800 -0.303 0.000 2.356 270 G HA2 0.092 4.052 3.960 -0.000 0.000 0.288 270 G HA3 0.092 4.052 3.960 -0.000 0.000 0.288 270 G C -2.914 171.675 174.900 -0.517 0.000 1.302 270 G CA -0.845 43.872 45.100 -0.639 0.000 0.887 270 G HN -0.093 nan 8.290 nan 0.000 0.521 271 P HA 0.357 nan 4.420 nan 0.000 0.268 271 P C 0.962 177.984 177.300 -0.463 0.000 1.205 271 P CA 1.735 64.421 63.100 -0.690 0.000 0.771 271 P CB 0.930 32.106 31.700 -0.874 0.000 0.858 272 G N 1.160 109.681 108.800 -0.465 0.000 2.198 272 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.260 272 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.260 272 G C 0.009 174.782 174.900 -0.212 0.000 1.025 272 G CA 0.405 45.330 45.100 -0.291 0.000 0.769 272 G HN 0.601 nan 8.290 nan 0.000 0.507 273 K N -0.262 120.001 120.400 -0.228 0.000 2.350 273 K HA 0.691 5.011 4.320 -0.000 0.000 0.241 273 K C -2.426 174.151 176.600 -0.038 0.000 0.994 273 K CA -2.260 53.951 56.287 -0.125 0.000 0.839 273 K CB 1.665 34.088 32.500 -0.129 0.000 1.244 273 K HN -0.063 nan 8.250 nan 0.000 0.443 274 P HA 0.069 nan 4.420 nan 0.000 0.269 274 P C -1.438 175.950 177.300 0.147 0.000 1.215 274 P CA 0.182 63.312 63.100 0.049 0.000 0.780 274 P CB 0.215 31.915 31.700 0.000 0.000 0.898 275 Y N -0.502 119.805 120.300 0.011 0.000 2.705 275 Y HA 0.719 5.269 4.550 -0.000 0.000 0.332 275 Y C -1.488 174.462 175.900 0.083 0.000 1.221 275 Y CA -1.334 56.804 58.100 0.064 0.000 1.059 275 Y CB 1.412 39.940 38.460 0.112 0.000 1.298 275 Y HN 0.186 nan 8.280 nan 0.000 0.459 276 N N 0.915 119.684 118.700 0.116 0.000 2.571 276 N HA 0.532 5.272 4.740 -0.000 0.000 0.286 276 N C -0.604 175.027 175.510 0.202 0.000 1.138 276 N CA 0.684 53.741 53.050 0.012 0.000 0.859 276 N CB 1.686 40.188 38.487 0.024 0.000 1.414 276 N HN 1.526 nan 8.380 nan 0.000 0.529 277 G N 0.664 109.598 108.800 0.224 0.000 2.758 277 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.686 277 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.686 277 G C 0.215 175.315 174.900 0.334 0.000 1.389 277 G CA -0.252 45.001 45.100 0.255 0.000 0.845 277 G HN 1.338 nan 8.290 nan 0.000 0.572 278 V N -1.107 118.940 119.914 0.223 0.000 3.253 278 V HA 0.688 4.808 4.120 -0.000 0.000 0.320 278 V C 1.654 177.928 176.094 0.299 0.000 1.442 278 V CA 0.948 63.322 62.300 0.124 0.000 1.097 278 V CB -0.236 31.564 31.823 -0.038 0.000 1.008 278 V HN 2.960 nan 8.190 nan 0.000 0.463 279 G N 1.318 110.345 108.800 0.379 0.000 2.749 279 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 279 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 279 G C -0.195 174.876 174.900 0.286 0.000 1.364 279 G CA 0.478 45.851 45.100 0.454 0.000 0.888 279 G HN 0.663 nan 8.290 nan 0.000 0.566 280 Q N -0.484 119.457 119.800 0.235 0.000 2.618 280 Q HA 0.568 4.908 4.340 -0.000 0.000 0.194 280 Q C 0.890 176.614 176.000 -0.459 0.000 1.131 280 Q CA 0.064 55.839 55.803 -0.048 0.000 0.910 280 Q CB 0.220 28.919 28.738 -0.065 0.000 3.508 280 Q HN 1.588 nan 8.270 nan 0.000 0.473 281 G N -1.254 106.932 108.800 -1.023 0.000 2.548 281 G HA2 0.231 4.191 3.960 -0.000 0.000 0.301 281 G HA3 0.231 4.191 3.960 -0.000 0.000 0.301 281 G C -0.232 173.853 174.900 -1.359 0.000 1.349 281 G CA -0.336 43.614 45.100 -1.916 0.000 0.792 281 G HN 0.354 nan 8.290 nan 0.000 0.481 282 S N -1.087 113.991 115.700 -1.036 0.000 2.356 282 S HA -0.051 4.419 4.470 -0.000 0.000 0.223 282 S C 1.333 175.223 174.600 -1.182 0.000 1.032 282 S CA 2.087 59.769 58.200 -0.862 0.000 1.005 282 S CB -0.180 62.660 63.200 -0.601 0.000 0.867 282 S HN 0.596 nan 8.310 nan 0.000 0.449 283 W N 1.089 122.261 121.300 -0.213 0.000 2.974 283 W HA 0.326 4.986 4.660 -0.000 0.000 0.250 283 W C 0.198 176.626 176.519 -0.152 0.000 1.074 283 W CA -0.523 56.743 57.345 -0.131 0.000 1.410 283 W CB 0.596 30.019 29.460 -0.062 0.000 0.846 283 W HN 0.148 nan 8.180 nan 0.000 0.680 284 E N 0.585 120.752 120.200 -0.054 0.000 2.356 284 E HA 0.309 4.659 4.350 -0.000 0.000 0.275 284 E C -0.974 175.509 176.600 -0.196 0.000 0.904 284 E CA -1.120 55.229 56.400 -0.085 0.000 0.757 284 E CB 0.823 30.508 29.700 -0.024 0.000 1.232 284 E HN -0.276 nan 8.360 nan 0.000 0.442 285 N N 0.802 119.416 118.700 -0.143 0.000 2.292 285 N HA 0.168 4.908 4.740 -0.000 0.000 0.258 285 N C 1.100 176.534 175.510 -0.127 0.000 1.261 285 N CA 2.173 55.143 53.050 -0.134 0.000 0.845 285 N CB 0.377 38.841 38.487 -0.039 0.000 1.064 285 N HN 0.932 nan 8.380 nan 0.000 0.471 286 G N -0.282 108.439 108.800 -0.131 0.000 2.184 286 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 286 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 286 G C -0.278 174.574 174.900 -0.081 0.000 0.975 286 G CA 0.467 45.525 45.100 -0.071 0.000 0.642 286 G HN 0.528 nan 8.290 nan 0.000 0.536 287 V N -0.417 119.342 119.914 -0.257 0.000 2.588 287 V HA 0.785 4.905 4.120 -0.000 0.000 0.304 287 V C -0.604 175.311 176.094 -0.299 0.000 1.042 287 V CA -0.867 61.367 62.300 -0.110 0.000 0.877 287 V CB 1.475 33.239 31.823 -0.097 0.000 0.996 287 V HN 0.313 nan 8.190 nan 0.000 0.425 288 W N 1.163 122.545 121.300 0.137 0.000 2.785 288 W HA 0.541 5.201 4.660 -0.000 0.000 0.333 288 W C -0.373 176.221 176.519 0.125 0.000 1.062 288 W CA -0.667 56.730 57.345 0.087 0.000 1.233 288 W CB 1.060 30.556 29.460 0.061 0.000 1.413 288 W HN 0.412 nan 8.180 nan 0.000 0.489 289 D N 1.774 122.358 120.400 0.306 0.000 2.458 289 D HA -0.111 4.529 4.640 -0.000 0.000 0.243 289 D C 0.897 177.301 176.300 0.173 0.000 1.146 289 D CA 0.218 54.365 54.000 0.245 0.000 0.877 289 D CB 0.506 41.434 40.800 0.213 0.000 1.176 289 D HN 0.452 nan 8.370 nan 0.000 0.461 290 Y N 4.185 124.520 120.300 0.058 0.000 2.193 290 Y HA -0.281 4.268 4.550 -0.000 0.000 0.285 290 Y C 1.906 177.761 175.900 -0.076 0.000 1.166 290 Y CA 1.915 59.983 58.100 -0.054 0.000 1.181 290 Y CB 0.002 38.466 38.460 0.007 0.000 0.976 290 Y HN 0.423 nan 8.280 nan 0.000 0.520 291 K N -0.082 120.158 120.400 -0.267 0.000 2.574 291 K HA 0.160 4.479 4.320 -0.000 0.000 0.193 291 K C 1.280 177.736 176.600 -0.240 0.000 1.035 291 K CA 0.962 57.039 56.287 -0.349 0.000 0.982 291 K CB -0.235 32.178 32.500 -0.145 0.000 0.795 291 K HN 0.286 nan 8.250 nan 0.000 0.491 292 A N 1.097 123.811 122.820 -0.176 0.000 2.470 292 A HA 0.340 4.660 4.320 -0.000 0.000 0.251 292 A C 0.142 177.613 177.584 -0.188 0.000 1.245 292 A CA -0.542 51.425 52.037 -0.116 0.000 0.932 292 A CB 0.205 19.209 19.000 0.008 0.000 1.037 292 A HN 0.196 nan 8.150 nan 0.000 0.522 293 L N 0.706 121.739 121.223 -0.318 0.000 2.341 293 L HA 0.489 4.829 4.340 -0.000 0.000 0.267 293 L C -2.473 174.210 176.870 -0.312 0.000 1.009 293 L CA -2.475 52.132 54.840 -0.389 0.000 0.819 293 L CB 2.226 43.837 42.059 -0.746 0.000 1.323 293 L HN -0.010 nan 8.230 nan 0.000 0.425 294 P HA 0.174 nan 4.420 nan 0.000 0.276 294 P C -1.371 175.850 177.300 -0.132 0.000 1.244 294 P CA -0.547 62.494 63.100 -0.099 0.000 0.801 294 P CB 0.856 32.586 31.700 0.051 0.000 1.006 295 Q N 0.164 119.873 119.800 -0.151 0.000 2.317 295 Q HA 0.475 4.815 4.340 -0.000 0.000 0.229 295 Q C 0.263 176.190 176.000 -0.121 0.000 0.984 295 Q CA -0.725 54.974 55.803 -0.174 0.000 0.911 295 Q CB 0.451 29.026 28.738 -0.273 0.000 1.217 295 Q HN 0.528 nan 8.270 nan 0.000 0.501 296 A N 0.440 123.190 122.820 -0.117 0.000 2.511 296 A HA 0.394 4.714 4.320 -0.000 0.000 0.242 296 A C 1.139 178.670 177.584 -0.089 0.000 1.069 296 A CA 0.735 52.718 52.037 -0.090 0.000 0.763 296 A CB -0.735 18.216 19.000 -0.083 0.000 1.001 296 A HN 0.969 nan 8.150 nan 0.000 0.498 297 G N 0.534 109.294 108.800 -0.068 0.000 2.217 297 G HA2 0.157 4.117 3.960 -0.000 0.000 0.246 297 G HA3 0.157 4.117 3.960 -0.000 0.000 0.246 297 G C 0.503 175.370 174.900 -0.056 0.000 0.990 297 G CA 0.505 45.568 45.100 -0.062 0.000 0.627 297 G HN 2.212 nan 8.290 nan 0.000 0.522 298 A N -0.135 122.656 122.820 -0.048 0.000 2.312 298 A HA 0.851 5.171 4.320 -0.000 0.000 0.328 298 A C 0.220 177.794 177.584 -0.016 0.000 1.158 298 A CA 0.624 52.651 52.037 -0.017 0.000 0.821 298 A CB 1.182 20.193 19.000 0.017 0.000 1.170 298 A HN 0.675 nan 8.150 nan 0.000 0.490 299 T N 1.294 115.841 114.554 -0.013 0.000 2.855 299 T HA 0.429 4.779 4.350 -0.000 0.000 0.281 299 T C -0.252 174.296 174.700 -0.253 0.000 1.007 299 T CA -0.336 61.690 62.100 -0.123 0.000 1.009 299 T CB 1.347 70.125 68.868 -0.149 0.000 0.983 299 T HN 0.729 nan 8.240 nan 0.000 0.455 300 E N 1.598 121.618 120.200 -0.300 0.000 2.301 300 E HA 0.228 4.578 4.350 -0.000 0.000 0.275 300 E C -0.731 175.481 176.600 -0.647 0.000 1.030 300 E CA -0.589 55.619 56.400 -0.320 0.000 0.852 300 E CB 0.511 30.145 29.700 -0.110 0.000 1.060 300 E HN 0.580 nan 8.360 nan 0.000 0.401 301 H N 1.756 120.577 119.070 -0.415 0.000 2.717 301 H HA 0.430 4.986 4.556 -0.000 0.000 0.366 301 H C -1.281 173.845 175.328 -0.337 0.000 1.132 301 H CA -0.701 55.075 56.048 -0.454 0.000 1.180 301 H CB 1.889 31.127 29.762 -0.874 0.000 1.678 301 H HN 0.295 nan 8.280 nan 0.000 0.537 302 V N 4.415 124.303 119.914 -0.043 0.000 2.656 302 V HA 0.384 4.504 4.120 -0.000 0.000 0.307 302 V C -1.036 175.074 176.094 0.027 0.000 1.051 302 V CA -0.648 61.641 62.300 -0.018 0.000 0.893 302 V CB 1.719 33.526 31.823 -0.026 0.000 0.999 302 V HN 0.604 nan 8.190 nan 0.000 0.426 303 L N 8.140 129.375 121.223 0.021 0.000 2.502 303 L HA 0.400 4.740 4.340 -0.000 0.000 0.247 303 L C -1.790 175.073 176.870 -0.011 0.000 1.180 303 L CA -1.440 53.404 54.840 0.008 0.000 0.956 303 L CB 1.603 43.651 42.059 -0.019 0.000 1.282 303 L HN 0.477 nan 8.230 nan 0.000 0.470 304 P HA -0.208 nan 4.420 nan 0.000 0.218 304 P C 0.807 178.123 177.300 0.027 0.000 1.154 304 P CA 1.299 64.406 63.100 0.012 0.000 0.872 304 P CB 0.323 32.032 31.700 0.016 0.000 0.790 305 D N -0.813 119.598 120.400 0.018 0.000 2.158 305 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 305 D C 1.629 177.987 176.300 0.096 0.000 0.995 305 D CA 1.186 55.201 54.000 0.025 0.000 0.846 305 D CB -0.482 40.313 40.800 -0.008 0.000 0.941 305 D HN 0.371 nan 8.370 nan 0.000 0.456 306 I N -4.018 116.585 120.570 0.056 0.000 4.082 306 I HA 0.250 4.420 4.170 -0.000 0.000 0.337 306 I C -0.187 175.910 176.117 -0.033 0.000 1.352 306 I CA -0.238 61.108 61.300 0.075 0.000 1.097 306 I CB -0.021 37.963 38.000 -0.025 0.000 1.048 306 I HN -0.220 nan 8.210 nan 0.000 0.393 307 M N 1.594 121.174 119.600 -0.033 0.000 2.632 307 M HA -0.168 4.311 4.480 -0.000 0.000 0.184 307 M C -0.233 176.008 176.300 -0.097 0.000 0.976 307 M CA 0.814 56.068 55.300 -0.076 0.000 0.612 307 M CB -1.779 30.731 32.600 -0.150 0.000 1.181 307 M HN 0.678 nan 8.290 nan 0.000 0.840 308 A N 0.717 123.482 122.820 -0.092 0.000 2.572 308 A HA 0.963 5.283 4.320 -0.000 0.000 0.295 308 A C -0.128 177.442 177.584 -0.024 0.000 1.072 308 A CA 0.151 52.135 52.037 -0.088 0.000 0.691 308 A CB 1.954 20.811 19.000 -0.238 0.000 1.291 308 A HN 0.808 nan 8.150 nan 0.000 0.404 309 S N -0.196 115.515 115.700 0.017 0.000 2.579 309 S HA 0.924 5.393 4.470 -0.000 0.000 0.272 309 S C -0.972 173.629 174.600 0.001 0.000 1.141 309 S CA -0.503 57.684 58.200 -0.022 0.000 0.843 309 S CB 1.421 64.522 63.200 -0.165 0.000 1.122 309 S HN 2.060 nan 8.310 nan 0.000 0.468 310 Y N -1.579 118.621 120.300 -0.166 0.000 2.677 310 Y HA 0.806 5.356 4.550 -0.000 0.000 0.334 310 Y C -0.822 175.090 175.900 0.020 0.000 1.196 310 Y CA -0.865 57.139 58.100 -0.161 0.000 1.059 310 Y CB 0.550 39.036 38.460 0.043 0.000 1.315 310 Y HN 0.985 nan 8.280 nan 0.000 0.455 311 S N 1.031 116.858 115.700 0.213 0.000 2.593 311 S HA 0.773 5.243 4.470 -0.000 0.000 0.297 311 S C -1.717 173.173 174.600 0.482 0.000 1.112 311 S CA -0.578 57.778 58.200 0.260 0.000 1.043 311 S CB 2.101 65.527 63.200 0.378 0.000 1.054 311 S HN 0.945 nan 8.310 nan 0.000 0.516 312 Y N 0.877 121.343 120.300 0.276 0.000 2.441 312 Y HA 0.465 5.015 4.550 -0.000 0.000 0.334 312 Y C -1.770 174.260 175.900 0.217 0.000 1.061 312 Y CA -1.075 57.209 58.100 0.308 0.000 1.032 312 Y CB 1.926 40.624 38.460 0.397 0.000 1.266 312 Y HN 0.850 nan 8.280 nan 0.000 0.441 313 D N 4.565 124.684 120.400 -0.468 0.000 2.472 313 D HA 0.416 5.056 4.640 -0.000 0.000 0.234 313 D C 0.500 176.369 176.300 -0.719 0.000 1.088 313 D CA 0.274 54.051 54.000 -0.372 0.000 0.882 313 D CB 1.559 42.272 40.800 -0.146 0.000 1.037 313 D HN 0.770 nan 8.370 nan 0.000 0.520 314 A N 2.891 125.384 122.820 -0.544 0.000 2.019 314 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 314 A C 1.942 179.463 177.584 -0.106 0.000 1.164 314 A CA 1.459 53.325 52.037 -0.286 0.000 0.644 314 A CB -0.179 18.870 19.000 0.083 0.000 0.805 314 A HN 0.560 nan 8.150 nan 0.000 0.449 315 T N 0.147 114.645 114.554 -0.093 0.000 2.851 315 T HA -0.072 4.277 4.350 -0.000 0.000 0.262 315 T C 1.537 176.217 174.700 -0.032 0.000 1.043 315 T CA 1.676 63.754 62.100 -0.038 0.000 1.140 315 T CB -0.345 68.503 68.868 -0.033 0.000 0.872 315 T HN 0.682 nan 8.240 nan 0.000 0.446 316 N N 0.487 119.151 118.700 -0.060 0.000 2.412 316 N HA 0.057 4.797 4.740 -0.000 0.000 0.184 316 N C -0.359 175.181 175.510 0.050 0.000 1.101 316 N CA -0.033 53.008 53.050 -0.016 0.000 0.881 316 N CB 0.188 38.646 38.487 -0.049 0.000 0.969 316 N HN -0.022 nan 8.380 nan 0.000 0.459 317 K N 0.147 120.541 120.400 -0.009 0.000 3.244 317 K HA -0.206 4.114 4.320 -0.000 0.000 0.270 317 K C -1.242 175.506 176.600 0.247 0.000 1.016 317 K CA 0.616 56.968 56.287 0.108 0.000 0.754 317 K CB -2.224 30.383 32.500 0.178 0.000 1.326 317 K HN 0.247 nan 8.250 nan 0.000 0.465 318 F N 1.064 120.977 119.950 -0.061 0.000 2.477 318 F HA 0.479 5.006 4.527 -0.000 0.000 0.335 318 F C -0.263 175.649 175.800 0.186 0.000 1.130 318 F CA -1.454 56.586 58.000 0.067 0.000 0.948 318 F CB 1.035 40.022 39.000 -0.022 0.000 1.154 318 F HN 0.084 nan 8.300 nan 0.000 0.439 319 L N 7.562 128.792 121.223 0.011 0.000 2.329 319 L HA 0.655 4.994 4.340 -0.000 0.000 0.279 319 L C -1.227 175.674 176.870 0.051 0.000 1.014 319 L CA -0.706 54.275 54.840 0.235 0.000 0.814 319 L CB 1.486 43.659 42.059 0.191 0.000 1.257 319 L HN 0.554 nan 8.230 nan 0.000 0.424 320 I N 3.299 124.017 120.570 0.248 0.000 2.478 320 I HA 0.193 4.363 4.170 -0.000 0.000 0.287 320 I C -0.231 176.136 176.117 0.416 0.000 1.042 320 I CA -0.441 61.021 61.300 0.270 0.000 1.067 320 I CB 2.112 40.265 38.000 0.256 0.000 1.233 320 I HN 0.584 nan 8.210 nan 0.000 0.431 321 S N 7.101 123.019 115.700 0.363 0.000 2.410 321 S HA 0.632 5.102 4.470 -0.000 0.000 0.304 321 S C -0.988 173.794 174.600 0.304 0.000 1.095 321 S CA -0.258 58.117 58.200 0.292 0.000 1.089 321 S CB -0.014 63.339 63.200 0.254 0.000 0.968 321 S HN 0.485 nan 8.310 nan 0.000 0.480 322 Y N 0.962 121.357 120.300 0.159 0.000 2.638 322 Y HA 0.649 5.198 4.550 -0.000 0.000 0.335 322 Y C -1.297 174.631 175.900 0.047 0.000 1.155 322 Y CA -1.483 56.659 58.100 0.069 0.000 1.046 322 Y CB 0.445 38.987 38.460 0.136 0.000 1.303 322 Y HN 0.264 nan 8.280 nan 0.000 0.460 323 D N 2.302 122.734 120.400 0.054 0.000 2.225 323 D HA 0.222 4.862 4.640 -0.000 0.000 0.248 323 D C -0.531 175.761 176.300 -0.014 0.000 1.096 323 D CA -0.091 53.879 54.000 -0.050 0.000 0.863 323 D CB 1.021 41.782 40.800 -0.066 0.000 1.156 323 D HN 0.699 nan 8.370 nan 0.000 0.450 324 N N 1.432 120.130 118.700 -0.002 0.000 2.530 324 N HA 0.384 5.124 4.740 -0.000 0.000 0.283 324 N C -2.334 173.205 175.510 0.048 0.000 1.238 324 N CA -1.657 51.466 53.050 0.122 0.000 0.971 324 N CB -0.234 38.338 38.487 0.142 0.000 1.195 324 N HN -0.097 nan 8.380 nan 0.000 0.583 325 P HA -0.117 nan 4.420 nan 0.000 0.218 325 P C 0.979 178.308 177.300 0.047 0.000 1.148 325 P CA 1.758 64.901 63.100 0.072 0.000 0.822 325 P CB 0.166 31.924 31.700 0.097 0.000 0.784 326 Q N -0.875 118.949 119.800 0.039 0.000 2.050 326 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 326 Q C 2.084 178.094 176.000 0.017 0.000 0.980 326 Q CA 1.314 57.132 55.803 0.025 0.000 0.840 326 Q CB -0.884 27.863 28.738 0.015 0.000 0.898 326 Q HN 0.119 nan 8.270 nan 0.000 0.424 327 V N 1.144 121.060 119.914 0.003 0.000 2.343 327 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 327 V C 2.294 178.392 176.094 0.008 0.000 1.051 327 V CA 1.782 64.076 62.300 -0.010 0.000 1.036 327 V CB -1.013 30.790 31.823 -0.035 0.000 0.654 327 V HN 0.416 nan 8.190 nan 0.000 0.451 328 A N 0.189 123.025 122.820 0.026 0.000 1.940 328 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 328 A C 2.219 179.845 177.584 0.070 0.000 1.176 328 A CA 2.101 54.179 52.037 0.069 0.000 0.631 328 A CB -0.769 18.285 19.000 0.091 0.000 0.814 328 A HN 0.610 nan 8.150 nan 0.000 0.446 329 N N 0.179 118.911 118.700 0.054 0.000 2.106 329 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 329 N C 1.782 177.320 175.510 0.047 0.000 1.029 329 N CA 1.543 54.623 53.050 0.051 0.000 0.848 329 N CB -0.219 38.294 38.487 0.043 0.000 1.007 329 N HN 0.505 nan 8.380 nan 0.000 0.423 330 L N 1.016 122.262 121.223 0.038 0.000 2.083 330 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 330 L C 2.405 179.307 176.870 0.054 0.000 1.083 330 L CA 1.145 56.011 54.840 0.043 0.000 0.752 330 L CB -0.246 41.827 42.059 0.023 0.000 0.899 330 L HN 0.113 nan 8.230 nan 0.000 0.433 331 K N -0.641 119.778 120.400 0.032 0.000 2.288 331 K HA -0.060 4.259 4.320 -0.000 0.000 0.201 331 K C 2.248 178.896 176.600 0.080 0.000 1.048 331 K CA 1.004 57.320 56.287 0.047 0.000 0.956 331 K CB 0.018 32.520 32.500 0.002 0.000 0.746 331 K HN 0.177 nan 8.250 nan 0.000 0.461 332 S N 0.423 116.154 115.700 0.052 0.000 2.368 332 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 332 S C 2.092 176.699 174.600 0.012 0.000 1.029 332 S CA 1.327 59.533 58.200 0.010 0.000 0.988 332 S CB -0.333 62.880 63.200 0.021 0.000 0.838 332 S HN 0.560 nan 8.310 nan 0.000 0.462 333 G N 0.068 108.902 108.800 0.057 0.000 2.422 333 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 333 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 333 G C 1.261 176.228 174.900 0.112 0.000 1.146 333 G CA 0.735 45.879 45.100 0.073 0.000 0.769 333 G HN 0.509 nan 8.290 nan 0.000 0.547 334 Y N 1.304 121.600 120.300 -0.007 0.000 2.145 334 Y HA -0.090 4.460 4.550 -0.000 0.000 0.286 334 Y C 2.603 178.489 175.900 -0.022 0.000 1.145 334 Y CA 1.216 59.309 58.100 -0.010 0.000 1.148 334 Y CB -0.273 38.155 38.460 -0.053 0.000 0.981 334 Y HN 0.188 nan 8.280 nan 0.000 0.507 335 I N 0.099 120.664 120.570 -0.008 0.000 2.127 335 I HA -0.378 3.792 4.170 -0.000 0.000 0.241 335 I C 2.368 178.438 176.117 -0.078 0.000 1.075 335 I CA 1.867 63.099 61.300 -0.112 0.000 1.334 335 I CB -0.420 37.487 38.000 -0.156 0.000 1.040 335 I HN 0.174 nan 8.210 nan 0.000 0.405 336 K N 0.040 120.412 120.400 -0.048 0.000 2.097 336 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 336 K C 2.334 178.958 176.600 0.040 0.000 1.049 336 K CA 1.620 57.943 56.287 0.060 0.000 0.933 336 K CB -0.275 32.261 32.500 0.060 0.000 0.717 336 K HN 0.196 nan 8.250 nan 0.000 0.442 337 S N 1.024 116.719 115.700 -0.007 0.000 2.382 337 S HA -0.057 4.412 4.470 -0.000 0.000 0.228 337 S C 1.636 176.193 174.600 -0.071 0.000 1.027 337 S CA 0.924 59.112 58.200 -0.019 0.000 0.991 337 S CB -0.002 63.203 63.200 0.008 0.000 0.823 337 S HN 0.223 nan 8.310 nan 0.000 0.469 338 L N 0.569 121.690 121.223 -0.169 0.000 2.607 338 L HA 0.315 4.655 4.340 -0.000 0.000 0.228 338 L C 1.406 178.217 176.870 -0.098 0.000 1.123 338 L CA 0.295 55.027 54.840 -0.180 0.000 0.890 338 L CB -0.371 41.475 42.059 -0.356 0.000 1.103 338 L HN 0.527 nan 8.230 nan 0.000 0.468 339 G N 1.455 110.236 108.800 -0.032 0.000 2.273 339 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.280 339 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.280 339 G C 0.255 175.169 174.900 0.024 0.000 1.047 339 G CA 0.008 45.123 45.100 0.025 0.000 0.869 339 G HN 0.247 nan 8.290 nan 0.000 0.502 340 L N -0.948 120.284 121.223 0.015 0.000 2.474 340 L HA 0.427 4.767 4.340 -0.000 0.000 0.259 340 L C 1.993 178.916 176.870 0.089 0.000 1.232 340 L CA 0.302 55.139 54.840 -0.005 0.000 0.821 340 L CB 0.314 42.330 42.059 -0.072 0.000 1.108 340 L HN 0.205 nan 8.230 nan 0.000 0.495 341 G N -0.595 108.221 108.800 0.028 0.000 2.848 341 G HA2 0.407 4.366 3.960 -0.000 0.000 0.208 341 G HA3 0.407 4.366 3.960 -0.000 0.000 0.208 341 G C 0.560 175.484 174.900 0.040 0.000 1.152 341 G CA 0.651 45.764 45.100 0.022 0.000 0.789 341 G HN 1.011 nan 8.290 nan 0.000 0.531 342 G N -1.491 107.348 108.800 0.064 0.000 2.270 342 G HA2 0.519 4.479 3.960 -0.000 0.000 0.268 342 G HA3 0.519 4.479 3.960 -0.000 0.000 0.268 342 G C -0.919 173.877 174.900 -0.173 0.000 1.312 342 G CA -0.250 44.840 45.100 -0.017 0.000 1.050 342 G HN 1.183 nan 8.290 nan 0.000 0.474 343 A N -0.565 122.100 122.820 -0.259 0.000 2.413 343 A HA 0.948 5.268 4.320 -0.000 0.000 0.307 343 A C -0.285 176.943 177.584 -0.594 0.000 1.087 343 A CA -0.133 51.603 52.037 -0.502 0.000 0.750 343 A CB 1.987 20.565 19.000 -0.703 0.000 1.296 343 A HN 1.960 nan 8.150 nan 0.000 0.423 344 M N 2.006 121.191 119.600 -0.692 0.000 2.501 344 M HA 0.517 4.997 4.480 -0.000 0.000 0.293 344 M C -2.449 173.623 176.300 -0.380 0.000 1.192 344 M CA -0.465 54.643 55.300 -0.319 0.000 0.886 344 M CB 1.684 34.291 32.600 0.011 0.000 1.710 344 M HN 0.784 nan 8.290 nan 0.000 0.457 345 W N 3.902 125.392 121.300 0.317 0.000 2.683 345 W HA 0.319 4.979 4.660 -0.000 0.000 0.329 345 W C -1.098 175.723 176.519 0.502 0.000 1.037 345 W CA -0.694 56.850 57.345 0.331 0.000 1.232 345 W CB 1.415 30.997 29.460 0.202 0.000 1.390 345 W HN 0.758 nan 8.180 nan 0.000 0.465 346 W N 6.367 127.879 121.300 0.353 0.000 2.316 346 W HA 0.326 4.986 4.660 -0.000 0.000 0.339 346 W C -0.377 176.237 176.519 0.159 0.000 1.002 346 W CA -0.279 57.172 57.345 0.176 0.000 1.465 346 W CB 0.517 29.907 29.460 -0.117 0.000 1.300 346 W HN 0.654 nan 8.180 nan 0.000 0.378 347 D N 2.835 123.280 120.400 0.075 0.000 4.419 347 D HA -0.239 4.401 4.640 -0.000 0.000 0.222 347 D C 0.716 176.920 176.300 -0.161 0.000 1.438 347 D CA 0.778 54.621 54.000 -0.262 0.000 1.016 347 D CB -0.306 39.966 40.800 -0.880 0.000 0.451 347 D HN 0.291 nan 8.370 nan 0.000 0.205 348 S N 1.979 117.617 115.700 -0.104 0.000 2.419 348 S HA -0.222 4.247 4.470 -0.000 0.000 0.233 348 S C 2.138 176.510 174.600 -0.380 0.000 1.016 348 S CA 1.508 59.678 58.200 -0.050 0.000 0.974 348 S CB -0.406 62.923 63.200 0.215 0.000 0.786 348 S HN 1.046 nan 8.310 nan 0.000 0.492 349 S N 2.111 117.383 115.700 -0.713 0.000 2.423 349 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 349 S C 1.759 176.070 174.600 -0.482 0.000 1.014 349 S CA 0.886 58.426 58.200 -1.101 0.000 0.965 349 S CB -0.820 61.903 63.200 -0.795 0.000 0.785 349 S HN 0.791 nan 8.310 nan 0.000 0.495 350 S N 0.172 115.725 115.700 -0.246 0.000 2.572 350 S HA 0.251 4.721 4.470 -0.000 0.000 0.228 350 S C -0.022 174.614 174.600 0.059 0.000 0.963 350 S CA -0.453 57.722 58.200 -0.041 0.000 0.939 350 S CB -0.342 62.892 63.200 0.056 0.000 0.804 350 S HN 0.448 nan 8.310 nan 0.000 0.480 351 D N 2.080 122.491 120.400 0.018 0.000 2.358 351 D HA 0.333 4.973 4.640 -0.000 0.000 0.244 351 D C 0.014 176.363 176.300 0.081 0.000 1.163 351 D CA -0.137 53.941 54.000 0.131 0.000 0.945 351 D CB 0.820 41.612 40.800 -0.014 0.000 1.152 351 D HN 0.160 nan 8.370 nan 0.000 0.451 352 K N -0.092 120.387 120.400 0.132 0.000 2.148 352 K HA 0.405 4.725 4.320 -0.000 0.000 0.239 352 K C 0.168 176.783 176.600 0.025 0.000 1.018 352 K CA -0.678 55.608 56.287 -0.002 0.000 0.923 352 K CB 1.333 33.782 32.500 -0.084 0.000 1.117 352 K HN 0.390 nan 8.250 nan 0.000 0.477 353 T N -1.263 113.293 114.554 0.004 0.000 2.876 353 T HA 0.589 4.939 4.350 -0.000 0.000 0.277 353 T C 0.293 175.000 174.700 0.012 0.000 0.997 353 T CA 0.389 62.495 62.100 0.010 0.000 0.966 353 T CB 0.819 69.693 68.868 0.010 0.000 1.312 353 T HN 0.818 nan 8.240 nan 0.000 0.598 354 G N 1.036 109.843 108.800 0.011 0.000 2.601 354 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 354 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 354 G C 1.054 175.966 174.900 0.020 0.000 1.294 354 G CA 0.966 46.073 45.100 0.012 0.000 0.912 354 G HN 1.719 nan 8.290 nan 0.000 0.574 355 S N -0.801 114.913 115.700 0.022 0.000 2.481 355 S HA 0.036 4.505 4.470 -0.000 0.000 0.231 355 S C 1.290 175.920 174.600 0.051 0.000 0.996 355 S CA 1.776 59.994 58.200 0.031 0.000 0.942 355 S CB 0.165 63.381 63.200 0.026 0.000 0.768 355 S HN 0.548 nan 8.310 nan 0.000 0.520 356 D N 1.900 122.338 120.400 0.064 0.000 2.328 356 D HA 0.150 4.790 4.640 -0.000 0.000 0.226 356 D C 0.307 176.721 176.300 0.189 0.000 1.066 356 D CA 0.199 54.273 54.000 0.123 0.000 0.861 356 D CB 0.156 41.018 40.800 0.103 0.000 0.912 356 D HN 0.411 nan 8.370 nan 0.000 0.521 357 S N 0.564 116.327 115.700 0.106 0.000 2.510 357 S HA 0.096 4.566 4.470 -0.000 0.000 0.279 357 S C 1.578 176.189 174.600 0.019 0.000 1.284 357 S CA -0.517 57.730 58.200 0.078 0.000 1.059 357 S CB 0.405 63.607 63.200 0.003 0.000 0.901 357 S HN 0.124 nan 8.310 nan 0.000 0.491 358 L N 5.446 126.644 121.223 -0.041 0.000 2.156 358 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 358 L C 2.105 178.855 176.870 -0.200 0.000 1.095 358 L CA 1.011 55.785 54.840 -0.110 0.000 0.770 358 L CB -0.448 41.496 42.059 -0.191 0.000 0.914 358 L HN 0.725 nan 8.230 nan 0.000 0.439 359 I N -0.278 119.979 120.570 -0.521 0.000 2.202 359 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 359 I C 2.511 178.484 176.117 -0.241 0.000 1.091 359 I CA 1.554 62.363 61.300 -0.818 0.000 1.368 359 I CB -0.479 36.972 38.000 -0.915 0.000 1.058 359 I HN 0.231 nan 8.210 nan 0.000 0.410 360 T N -0.124 114.351 114.554 -0.133 0.000 2.788 360 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 360 T C 1.885 176.598 174.700 0.021 0.000 1.044 360 T CA 1.928 64.013 62.100 -0.024 0.000 1.139 360 T CB -0.404 68.456 68.868 -0.015 0.000 0.867 360 T HN 0.348 nan 8.240 nan 0.000 0.454 361 T N 1.812 116.379 114.554 0.023 0.000 2.708 361 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 361 T C 2.190 176.948 174.700 0.096 0.000 1.037 361 T CA 0.986 63.120 62.100 0.056 0.000 1.146 361 T CB -0.494 68.409 68.868 0.058 0.000 0.865 361 T HN 0.158 nan 8.240 nan 0.000 0.435 362 V N 1.129 121.140 119.914 0.162 0.000 2.307 362 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 362 V C 2.665 178.881 176.094 0.204 0.000 1.045 362 V CA 1.236 63.678 62.300 0.236 0.000 1.024 362 V CB -0.710 31.420 31.823 0.512 0.000 0.651 362 V HN 0.300 nan 8.190 nan 0.000 0.449 363 V N 0.884 120.940 119.914 0.237 0.000 2.282 363 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 363 V C 2.374 178.535 176.094 0.112 0.000 1.057 363 V CA 2.368 64.810 62.300 0.237 0.000 1.032 363 V CB -0.912 31.052 31.823 0.235 0.000 0.645 363 V HN 0.580 nan 8.190 nan 0.000 0.447 364 N N 0.663 119.405 118.700 0.071 0.000 2.084 364 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 364 N C 1.877 177.412 175.510 0.042 0.000 1.030 364 N CA 1.815 54.887 53.050 0.038 0.000 0.849 364 N CB -0.643 37.861 38.487 0.030 0.000 1.012 364 N HN 0.499 nan 8.380 nan 0.000 0.423 365 A N 0.909 123.760 122.820 0.051 0.000 2.070 365 A HA -0.024 4.296 4.320 -0.000 0.000 0.220 365 A C 2.254 179.855 177.584 0.027 0.000 1.159 365 A CA 0.789 52.850 52.037 0.041 0.000 0.656 365 A CB -0.530 18.497 19.000 0.044 0.000 0.800 365 A HN 0.230 nan 8.150 nan 0.000 0.453 366 L N -2.220 119.018 121.223 0.025 0.000 2.341 366 L HA 0.164 4.504 4.340 -0.000 0.000 0.214 366 L C 1.711 178.636 176.870 0.092 0.000 1.115 366 L CA 0.817 55.647 54.840 -0.017 0.000 0.820 366 L CB 0.025 42.029 42.059 -0.092 0.000 0.944 366 L HN 0.586 nan 8.230 nan 0.000 0.452 367 G N -1.139 107.705 108.800 0.074 0.000 2.234 367 G HA2 0.107 4.067 3.960 -0.000 0.000 0.153 367 G HA3 0.107 4.067 3.960 -0.000 0.000 0.153 367 G C 0.502 175.409 174.900 0.012 0.000 1.013 367 G CA -0.310 44.830 45.100 0.066 0.000 0.712 367 G HN 0.668 nan 8.290 nan 0.000 0.491 368 G N -1.132 107.654 108.800 -0.023 0.000 2.757 368 G HA2 0.248 4.208 3.960 -0.000 0.000 0.638 368 G HA3 0.248 4.208 3.960 -0.000 0.000 0.638 368 G C 1.030 175.717 174.900 -0.355 0.000 1.344 368 G CA 0.871 45.891 45.100 -0.132 0.000 0.855 368 G HN 1.793 nan 8.290 nan 0.000 0.537 369 T N -2.028 112.197 114.554 -0.548 0.000 2.977 369 T HA 0.141 4.491 4.350 -0.000 0.000 0.271 369 T C 2.482 176.863 174.700 -0.533 0.000 1.105 369 T CA 1.847 63.326 62.100 -1.035 0.000 1.116 369 T CB -0.309 68.165 68.868 -0.656 0.000 0.878 369 T HN 1.961 nan 8.240 nan 0.000 0.509 370 G N 1.599 110.253 108.800 -0.243 0.000 2.509 370 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.218 370 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.218 370 G C 1.411 176.306 174.900 -0.007 0.000 1.124 370 G CA 0.876 45.922 45.100 -0.090 0.000 0.776 370 G HN 0.765 nan 8.290 nan 0.000 0.547 371 V N -3.240 116.696 119.914 0.036 0.000 3.542 371 V HA 0.458 4.578 4.120 -0.000 0.000 0.296 371 V C 0.752 177.041 176.094 0.325 0.000 1.364 371 V CA -1.045 61.352 62.300 0.163 0.000 1.118 371 V CB -1.109 30.870 31.823 0.260 0.000 0.972 371 V HN 0.166 nan 8.190 nan 0.000 0.430 372 F N 2.171 122.179 119.950 0.098 0.000 2.459 372 F HA 0.269 4.796 4.527 -0.000 0.000 0.346 372 F C 1.152 176.979 175.800 0.043 0.000 1.128 372 F CA -0.608 57.449 58.000 0.096 0.000 1.268 372 F CB 0.703 39.751 39.000 0.079 0.000 1.161 372 F HN 0.243 nan 8.300 nan 0.000 0.583 373 E N 3.461 123.768 120.200 0.178 0.000 2.415 373 E HA -0.018 4.332 4.350 -0.000 0.000 0.262 373 E C -1.128 175.532 176.600 0.100 0.000 1.038 373 E CA -0.255 56.197 56.400 0.087 0.000 0.921 373 E CB 0.827 30.559 29.700 0.053 0.000 0.950 373 E HN 0.493 nan 8.360 nan 0.000 0.438 374 Q N 2.039 121.883 119.800 0.073 0.000 2.330 374 Q HA 0.364 4.704 4.340 -0.000 0.000 0.269 374 Q C -1.248 174.780 176.000 0.046 0.000 1.022 374 Q CA -0.690 55.150 55.803 0.062 0.000 0.796 374 Q CB 1.987 30.758 28.738 0.054 0.000 1.271 374 Q HN 0.587 nan 8.270 nan 0.000 0.450 375 S N 0.999 116.721 115.700 0.037 0.000 2.590 375 S HA 0.209 4.679 4.470 -0.000 0.000 0.286 375 S C -0.848 173.765 174.600 0.022 0.000 1.147 375 S CA -0.881 57.341 58.200 0.038 0.000 0.963 375 S CB 1.405 64.648 63.200 0.072 0.000 1.124 375 S HN 0.528 nan 8.310 nan 0.000 0.458 376 Q N 2.170 121.979 119.800 0.015 0.000 2.337 376 Q HA 0.268 4.607 4.340 -0.000 0.000 0.270 376 Q C 0.485 176.494 176.000 0.014 0.000 1.002 376 Q CA -0.134 55.673 55.803 0.006 0.000 0.888 376 Q CB 0.484 29.220 28.738 -0.002 0.000 1.222 376 Q HN 0.801 nan 8.270 nan 0.000 0.400 377 N N 1.439 120.149 118.700 0.017 0.000 2.364 377 N HA 0.104 4.844 4.740 -0.000 0.000 0.264 377 N C -0.965 174.585 175.510 0.067 0.000 1.263 377 N CA -0.523 52.560 53.050 0.056 0.000 0.959 377 N CB 0.485 39.002 38.487 0.050 0.000 1.204 377 N HN 0.429 nan 8.380 nan 0.000 0.550 378 E N -0.979 119.317 120.200 0.159 0.000 2.175 378 E HA 0.343 4.693 4.350 -0.000 0.000 0.278 378 E C -0.478 176.271 176.600 0.249 0.000 0.969 378 E CA -0.326 56.170 56.400 0.161 0.000 0.796 378 E CB 0.716 30.585 29.700 0.281 0.000 1.104 378 E HN 0.661 nan 8.360 nan 0.000 0.395 379 L N 2.400 123.711 121.223 0.147 0.000 2.781 379 L HA 0.351 4.691 4.340 -0.000 0.000 0.245 379 L C 0.043 177.104 176.870 0.317 0.000 1.118 379 L CA -0.118 54.884 54.840 0.271 0.000 0.918 379 L CB 0.540 42.656 42.059 0.094 0.000 1.246 379 L HN 0.477 nan 8.230 nan 0.000 0.526 380 D N -0.194 120.198 120.400 -0.012 0.000 2.280 380 D HA 0.238 4.878 4.640 -0.000 0.000 0.236 380 D C -1.153 174.892 176.300 -0.425 0.000 1.082 380 D CA -0.098 53.855 54.000 -0.079 0.000 0.834 380 D CB 0.645 41.402 40.800 -0.072 0.000 1.100 380 D HN -0.056 nan 8.370 nan 0.000 0.486 381 Y N 4.559 124.925 120.300 0.109 0.000 2.535 381 Y HA 0.255 4.805 4.550 -0.000 0.000 0.351 381 Y C -1.605 174.322 175.900 0.045 0.000 1.050 381 Y CA -1.500 56.663 58.100 0.105 0.000 1.168 381 Y CB 1.601 40.089 38.460 0.046 0.000 1.116 381 Y HN 0.402 nan 8.280 nan 0.000 0.654 382 P HA -0.157 nan 4.420 nan 0.000 0.226 382 P C 0.734 178.058 177.300 0.040 0.000 1.146 382 P CA 1.438 64.562 63.100 0.040 0.000 0.773 382 P CB 0.336 32.035 31.700 -0.002 0.000 0.772 383 V N -4.646 115.314 119.914 0.078 0.000 3.166 383 V HA 0.304 4.424 4.120 -0.000 0.000 0.332 383 V C 0.726 176.841 176.094 0.035 0.000 1.434 383 V CA -0.580 61.751 62.300 0.052 0.000 1.121 383 V CB -0.420 31.443 31.823 0.067 0.000 1.062 383 V HN -0.002 nan 8.190 nan 0.000 0.489 384 S N 1.786 117.512 115.700 0.044 0.000 2.549 384 S HA 0.103 4.573 4.470 -0.000 0.000 0.286 384 S C 1.389 175.909 174.600 -0.133 0.000 1.314 384 S CA 0.583 58.765 58.200 -0.031 0.000 1.062 384 S CB 1.247 64.438 63.200 -0.016 0.000 0.865 384 S HN 0.811 nan 8.310 nan 0.000 0.498 385 Q N 3.389 123.015 119.800 -0.291 0.000 2.369 385 Q HA -0.026 4.314 4.340 -0.000 0.000 0.206 385 Q C -0.511 175.219 176.000 -0.450 0.000 0.963 385 Q CA 1.002 56.570 55.803 -0.393 0.000 0.894 385 Q CB -0.320 28.103 28.738 -0.525 0.000 0.965 385 Q HN 0.803 nan 8.270 nan 0.000 0.475 386 Y N 2.444 122.657 120.300 -0.145 0.000 2.452 386 Y HA 0.070 4.620 4.550 -0.000 0.000 0.348 386 Y C 0.640 176.430 175.900 -0.184 0.000 0.985 386 Y CA -0.877 57.108 58.100 -0.192 0.000 1.214 386 Y CB 0.802 39.095 38.460 -0.278 0.000 1.136 386 Y HN 0.049 nan 8.280 nan 0.000 0.523 387 D N 1.873 122.258 120.400 -0.024 0.000 2.123 387 D HA -0.225 4.415 4.640 -0.000 0.000 0.196 387 D C 1.643 177.896 176.300 -0.078 0.000 0.992 387 D CA 1.686 55.656 54.000 -0.049 0.000 0.833 387 D CB -0.099 40.681 40.800 -0.034 0.000 0.954 387 D HN 0.675 nan 8.370 nan 0.000 0.455 388 N N 1.615 120.242 118.700 -0.122 0.000 2.058 388 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 388 N C 2.162 177.538 175.510 -0.223 0.000 1.037 388 N CA 0.692 53.641 53.050 -0.167 0.000 0.848 388 N CB -1.067 37.276 38.487 -0.239 0.000 1.021 388 N HN 0.275 nan 8.380 nan 0.000 0.422 389 L N 0.372 121.407 121.223 -0.313 0.000 2.056 389 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 389 L C 2.958 179.634 176.870 -0.323 0.000 1.078 389 L CA 1.055 55.584 54.840 -0.518 0.000 0.749 389 L CB -0.210 41.502 42.059 -0.577 0.000 0.901 389 L HN 0.156 nan 8.230 nan 0.000 0.433 390 R N 0.063 120.472 120.500 -0.152 0.000 2.096 390 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 390 R C 1.263 177.545 176.300 -0.029 0.000 1.127 390 R CA 2.021 58.090 56.100 -0.051 0.000 0.968 390 R CB -0.266 30.013 30.300 -0.035 0.000 0.861 390 R HN 0.521 nan 8.270 nan 0.000 0.440 391 N N -0.885 117.785 118.700 -0.051 0.000 2.313 391 N HA 0.102 4.842 4.740 -0.000 0.000 0.207 391 N C 0.048 175.561 175.510 0.004 0.000 1.141 391 N CA 0.366 53.405 53.050 -0.018 0.000 0.830 391 N CB 1.041 39.514 38.487 -0.023 0.000 1.008 391 N HN 0.421 nan 8.380 nan 0.000 0.481 392 G N 1.258 110.064 108.800 0.010 0.000 2.137 392 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.237 392 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.237 392 G C 0.396 175.388 174.900 0.153 0.000 1.002 392 G CA 0.109 45.289 45.100 0.134 0.000 0.702 392 G HN 0.305 nan 8.290 nan 0.000 0.515 393 M N -2.023 117.575 119.600 -0.003 0.000 2.253 393 M HA -0.089 4.391 4.480 -0.000 0.000 0.195 393 M C 0.340 176.656 176.300 0.028 0.000 0.512 393 M CA 2.129 57.427 55.300 -0.002 0.000 0.442 393 M CB -1.310 31.363 32.600 0.121 0.000 1.189 393 M HN 2.107 nan 8.290 nan 0.000 0.923 394 Q N 0.000 119.805 119.800 0.008 0.000 2.315 394 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 394 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 394 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 394 Q HN 0.000 nan 8.270 nan 0.000 0.481