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 3be9_1_A DATA FIRST_RESID 6 DATA SEQUENCE MSKARVYADV NVLRPKEYWD YEALTVQWGE QDDYEVVRKV GRGKYSEVFE DATA SEQUENCE GINVNNNEKC IIKILKPVKK KKIKREIKIL QNLXGGPNIV KLLDIVRDQH DATA SEQUENCE SKTPSLIFEY VNNTDFKVLY PTLTDYDIRY YIYELLKALD YCHSQGIMHR DATA SEQUENCE DVKPHNVMID HELRKLRLID WGLAEFYHPG KEYNVRVASR YFKGPELLVD DATA SEQUENCE LQDYDYSLDM WSLGCMFAGM IFRKEPFFYG HDNHDQLVKI AKVLGTDGLN DATA SEQUENCE AYLNKYRIEL DPQLEALVGR HSRKPWLKFM NADNQHLVSP EAIDFLDKLL DATA SEQUENCE RYDHQERLTA LEAMTHPYFQ QVRAAENS 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.412 176.300 0.187 0.000 1.140 6 M CA 0.000 55.374 55.300 0.124 0.000 0.988 6 M CB 0.000 32.646 32.600 0.077 0.000 1.302 7 S N 3.062 118.892 115.700 0.218 0.000 2.501 7 S HA 0.931 5.435 4.470 0.056 0.000 0.301 7 S C -0.756 173.985 174.600 0.236 0.000 1.096 7 S CA -0.436 57.936 58.200 0.286 0.000 1.063 7 S CB 1.649 65.076 63.200 0.378 0.000 1.042 7 S HN 0.692 nan 8.310 nan 0.000 0.494 8 K N 1.673 122.217 120.400 0.240 0.000 2.512 8 K HA 0.802 5.155 4.320 0.056 0.000 0.263 8 K C -0.856 175.857 176.600 0.187 0.000 0.966 8 K CA -1.101 55.338 56.287 0.253 0.000 0.851 8 K CB 1.334 33.965 32.500 0.217 0.000 1.395 8 K HN 0.569 nan 8.250 nan 0.000 0.440 9 A N 1.514 124.397 122.820 0.105 0.000 2.462 9 A HA 0.184 4.538 4.320 0.056 0.000 0.243 9 A C 0.426 178.048 177.584 0.063 0.000 1.076 9 A CA -0.381 51.634 52.037 -0.036 0.000 0.773 9 A CB 0.083 18.887 19.000 -0.327 0.000 1.010 9 A HN 0.838 nan 8.150 nan 0.000 0.493 10 R N 0.327 120.855 120.500 0.047 0.000 2.275 10 R HA 0.120 4.494 4.340 0.056 0.000 0.199 10 R C 0.219 176.508 176.300 -0.019 0.000 0.989 10 R CA 1.056 57.173 56.100 0.029 0.000 1.016 10 R CB -0.275 30.038 30.300 0.022 0.000 0.918 10 R HN 0.721 nan 8.270 nan 0.000 0.473 11 V N -5.430 114.456 119.914 -0.047 0.000 3.159 11 V HA 0.302 4.455 4.120 0.056 0.000 0.308 11 V C -0.695 175.369 176.094 -0.051 0.000 1.190 11 V CA -1.386 60.790 62.300 -0.207 0.000 1.037 11 V CB 1.372 32.871 31.823 -0.540 0.000 1.060 11 V HN 0.312 nan 8.190 nan 0.000 0.437 12 Y N -0.072 120.256 120.300 0.046 0.000 3.875 12 Y HA -0.284 4.300 4.550 0.057 0.000 0.216 12 Y C 1.689 177.757 175.900 0.281 0.000 1.148 12 Y CA 0.849 58.989 58.100 0.066 0.000 1.629 12 Y CB -2.160 36.184 38.460 -0.193 0.000 1.506 12 Y HN 1.081 nan 8.280 nan 0.000 0.629 13 A N 0.226 123.272 122.820 0.376 0.000 1.969 13 A HA -0.134 4.219 4.320 0.056 0.000 0.218 13 A C 1.820 179.629 177.584 0.375 0.000 1.169 13 A CA 1.642 53.947 52.037 0.448 0.000 0.635 13 A CB -0.275 18.917 19.000 0.320 0.000 0.810 13 A HN 0.485 nan 8.150 nan 0.000 0.445 14 D N -0.779 119.775 120.400 0.258 0.000 2.388 14 D HA 0.159 4.833 4.640 0.056 0.000 0.221 14 D C 1.100 177.503 176.300 0.171 0.000 1.133 14 D CA 0.181 54.289 54.000 0.181 0.000 0.831 14 D CB -0.519 40.360 40.800 0.130 0.000 0.962 14 D HN 0.126 nan 8.370 nan 0.000 0.502 15 V N 1.002 121.046 119.914 0.215 0.000 2.255 15 V HA -0.273 3.881 4.120 0.056 0.000 0.247 15 V C 2.052 178.235 176.094 0.149 0.000 1.051 15 V CA 1.799 64.189 62.300 0.151 0.000 1.018 15 V CB -0.507 31.401 31.823 0.143 0.000 0.641 15 V HN 0.339 nan 8.190 nan 0.000 0.445 16 N N -0.222 118.597 118.700 0.199 0.000 2.396 16 N HA -0.060 4.713 4.740 0.056 0.000 0.180 16 N C 1.689 177.308 175.510 0.181 0.000 1.028 16 N CA 0.910 54.104 53.050 0.240 0.000 0.893 16 N CB -0.006 38.527 38.487 0.077 0.000 0.967 16 N HN 0.361 nan 8.380 nan 0.000 0.440 17 V N 1.429 121.411 119.914 0.113 0.000 2.358 17 V HA -0.119 4.034 4.120 0.056 0.000 0.246 17 V C 2.224 178.409 176.094 0.151 0.000 1.047 17 V CA 1.171 63.532 62.300 0.102 0.000 1.035 17 V CB -0.300 31.565 31.823 0.070 0.000 0.658 17 V HN 0.229 nan 8.190 nan 0.000 0.452 18 L N -1.000 120.300 121.223 0.129 0.000 2.395 18 L HA 0.046 4.420 4.340 0.056 0.000 0.218 18 L C 1.354 178.284 176.870 0.101 0.000 1.130 18 L CA 0.525 55.425 54.840 0.101 0.000 0.826 18 L CB -0.211 41.890 42.059 0.070 0.000 0.941 18 L HN 0.231 nan 8.230 nan 0.000 0.451 19 R N 0.726 121.309 120.500 0.138 0.000 2.528 19 R HA 0.279 4.652 4.340 0.056 0.000 0.271 19 R C -2.117 174.292 176.300 0.181 0.000 1.056 19 R CA -1.836 54.323 56.100 0.098 0.000 1.117 19 R CB 0.086 30.370 30.300 -0.027 0.000 1.085 19 R HN -0.140 nan 8.270 nan 0.000 0.530 20 P HA -0.046 nan 4.420 nan 0.000 0.269 20 P C -0.206 177.045 177.300 -0.081 0.000 1.209 20 P CA 0.045 63.166 63.100 0.035 0.000 0.776 20 P CB 0.752 32.453 31.700 0.001 0.000 0.876 21 K N 1.952 122.219 120.400 -0.222 0.000 2.160 21 K HA -0.197 4.156 4.320 0.056 0.000 0.206 21 K C 1.621 177.647 176.600 -0.957 0.000 1.047 21 K CA 1.502 57.314 56.287 -0.791 0.000 0.930 21 K CB 0.048 32.234 32.500 -0.523 0.000 0.720 21 K HN 0.392 nan 8.250 nan 0.000 0.450 22 E N -0.126 119.804 120.200 -0.449 0.000 2.153 22 E HA -0.251 4.133 4.350 0.056 0.000 0.194 22 E C 1.846 178.290 176.600 -0.260 0.000 0.988 22 E CA 1.111 57.319 56.400 -0.322 0.000 0.811 22 E CB -0.787 28.821 29.700 -0.154 0.000 0.746 22 E HN 0.509 nan 8.360 nan 0.000 0.466 23 Y N 1.902 122.029 120.300 -0.288 0.000 2.128 23 Y HA -0.226 4.358 4.550 0.056 0.000 0.284 23 Y C 2.125 178.010 175.900 -0.024 0.000 1.154 23 Y CA 2.288 60.349 58.100 -0.064 0.000 1.149 23 Y CB -0.238 38.274 38.460 0.087 0.000 0.976 23 Y HN 0.237 nan 8.280 nan 0.000 0.505 24 W N -1.233 120.000 121.300 -0.111 0.000 2.993 24 W HA 0.226 4.920 4.660 0.056 0.000 0.290 24 W C 0.135 176.261 176.519 -0.655 0.000 1.203 24 W CA 0.332 57.237 57.345 -0.733 0.000 1.582 24 W CB -0.666 28.603 29.460 -0.318 0.000 1.033 24 W HN 0.078 nan 8.180 nan 0.000 0.594 25 D N 2.375 122.350 120.400 -0.709 0.000 2.767 25 D HA -0.058 4.615 4.640 0.056 0.000 0.231 25 D C 1.420 177.483 176.300 -0.394 0.000 1.105 25 D CA -0.402 53.256 54.000 -0.570 0.000 1.024 25 D CB -0.759 39.578 40.800 -0.772 0.000 1.123 25 D HN 0.269 nan 8.370 nan 0.000 0.470 26 Y N -0.154 120.008 120.300 -0.230 0.000 2.384 26 Y HA -0.089 4.494 4.550 0.056 0.000 0.289 26 Y C 1.429 177.292 175.900 -0.061 0.000 1.152 26 Y CA 0.896 58.934 58.100 -0.105 0.000 1.258 26 Y CB -0.587 37.894 38.460 0.036 0.000 0.979 26 Y HN 0.184 nan 8.280 nan 0.000 0.549 27 E N 0.592 120.584 120.200 -0.346 0.000 2.418 27 E HA 0.022 4.406 4.350 0.056 0.000 0.197 27 E C 1.947 178.485 176.600 -0.103 0.000 1.026 27 E CA 0.496 56.801 56.400 -0.158 0.000 0.862 27 E CB -0.058 29.496 29.700 -0.244 0.000 0.799 27 E HN 0.660 nan 8.360 nan 0.000 0.518 28 A N 0.803 123.539 122.820 -0.141 0.000 2.251 28 A HA 0.064 4.418 4.320 0.056 0.000 0.209 28 A C 0.812 178.348 177.584 -0.078 0.000 1.187 28 A CA -0.245 51.722 52.037 -0.117 0.000 0.823 28 A CB -0.067 18.834 19.000 -0.166 0.000 0.846 28 A HN 0.157 nan 8.150 nan 0.000 0.486 29 L N 0.929 122.122 121.223 -0.049 0.000 2.453 29 L HA 0.291 4.665 4.340 0.056 0.000 0.272 29 L C -0.337 176.509 176.870 -0.041 0.000 1.182 29 L CA 1.097 55.914 54.840 -0.038 0.000 0.858 29 L CB 0.637 42.694 42.059 -0.004 0.000 1.120 29 L HN 0.075 nan 8.230 nan 0.000 0.474 30 T N 5.124 119.643 114.554 -0.059 0.000 2.842 30 T HA 0.365 4.748 4.350 0.056 0.000 0.308 30 T C -0.315 174.311 174.700 -0.123 0.000 1.041 30 T CA -0.446 61.620 62.100 -0.057 0.000 0.964 30 T CB 0.715 69.561 68.868 -0.036 0.000 0.972 30 T HN 0.393 nan 8.240 nan 0.000 0.460 31 V N 5.067 124.861 119.914 -0.199 0.000 2.529 31 V HA 0.103 4.256 4.120 0.056 0.000 0.292 31 V C 0.353 176.116 176.094 -0.551 0.000 1.028 31 V CA -0.261 61.762 62.300 -0.462 0.000 1.074 31 V CB 0.471 31.816 31.823 -0.797 0.000 0.958 31 V HN 0.701 nan 8.190 nan 0.000 0.481 32 Q N 4.263 123.792 119.800 -0.452 0.000 2.331 32 Q HA 0.292 4.665 4.340 0.056 0.000 0.257 32 Q C -0.868 174.948 176.000 -0.307 0.000 0.957 32 Q CA -0.103 55.541 55.803 -0.264 0.000 0.923 32 Q CB 1.204 29.867 28.738 -0.125 0.000 1.212 32 Q HN 0.711 nan 8.270 nan 0.000 0.443 33 W N 1.344 122.651 121.300 0.012 0.000 2.376 33 W HA 0.580 5.274 4.660 0.057 0.000 0.322 33 W C 1.021 177.555 176.519 0.026 0.000 1.160 33 W CA -0.563 56.793 57.345 0.018 0.000 1.218 33 W CB 0.856 30.328 29.460 0.019 0.000 1.205 33 W HN 0.664 nan 8.180 nan 0.000 0.559 34 G N 0.700 109.664 108.800 0.274 0.000 2.574 34 G HA2 0.371 4.365 3.960 0.056 0.000 0.248 34 G HA3 0.371 4.365 3.960 0.056 0.000 0.248 34 G C -1.114 173.895 174.900 0.182 0.000 1.422 34 G CA -0.520 44.696 45.100 0.193 0.000 1.051 34 G HN 0.343 nan 8.290 nan 0.000 0.560 35 E N -0.815 119.462 120.200 0.129 0.000 2.134 35 E HA 0.228 4.612 4.350 0.056 0.000 0.278 35 E C 1.116 177.768 176.600 0.086 0.000 0.959 35 E CA -0.488 55.955 56.400 0.071 0.000 0.783 35 E CB 1.627 31.327 29.700 0.000 0.000 1.095 35 E HN 0.495 nan 8.360 nan 0.000 0.399 36 Q N 3.456 123.313 119.800 0.094 0.000 2.291 36 Q HA -0.134 4.239 4.340 0.056 0.000 0.205 36 Q C 0.153 176.190 176.000 0.061 0.000 0.970 36 Q CA 1.797 57.671 55.803 0.118 0.000 0.876 36 Q CB 0.251 29.034 28.738 0.075 0.000 0.935 36 Q HN 0.515 nan 8.270 nan 0.000 0.455 37 D N 0.653 121.046 120.400 -0.011 0.000 2.355 37 D HA -0.077 4.597 4.640 0.056 0.000 0.218 37 D C 0.688 176.907 176.300 -0.135 0.000 1.004 37 D CA 0.406 54.377 54.000 -0.048 0.000 0.880 37 D CB 0.029 40.802 40.800 -0.046 0.000 0.911 37 D HN 0.382 nan 8.370 nan 0.000 0.528 38 D N -0.193 120.045 120.400 -0.271 0.000 2.310 38 D HA -0.102 4.571 4.640 0.056 0.000 0.212 38 D C -0.186 175.611 176.300 -0.839 0.000 0.965 38 D CA 0.749 54.388 54.000 -0.602 0.000 0.879 38 D CB 0.260 40.531 40.800 -0.882 0.000 0.921 38 D HN 0.312 nan 8.370 nan 0.000 0.510 39 Y N 0.606 120.911 120.300 0.009 0.000 2.326 39 Y HA 0.354 4.938 4.550 0.057 0.000 0.329 39 Y C 0.138 176.036 175.900 -0.002 0.000 0.973 39 Y CA -0.882 57.225 58.100 0.011 0.000 1.162 39 Y CB 1.258 39.732 38.460 0.024 0.000 1.147 39 Y HN -0.324 nan 8.280 nan 0.000 0.456 40 E N 2.220 122.483 120.200 0.105 0.000 2.191 40 E HA 0.472 4.856 4.350 0.056 0.000 0.278 40 E C -0.928 175.703 176.600 0.051 0.000 0.972 40 E CA -0.908 55.520 56.400 0.047 0.000 0.804 40 E CB 2.056 31.766 29.700 0.016 0.000 1.110 40 E HN 0.330 nan 8.360 nan 0.000 0.394 41 V N 4.170 124.084 119.914 -0.000 0.000 2.508 41 V HA -0.024 4.130 4.120 0.056 0.000 0.281 41 V C 0.954 177.064 176.094 0.028 0.000 1.041 41 V CA 0.141 62.431 62.300 -0.016 0.000 1.016 41 V CB 1.175 32.885 31.823 -0.188 0.000 0.984 41 V HN 0.631 nan 8.190 nan 0.000 0.478 42 V N 5.229 125.192 119.914 0.081 0.000 2.521 42 V HA 0.227 4.381 4.120 0.056 0.000 0.239 42 V C 0.655 176.816 176.094 0.113 0.000 1.053 42 V CA 1.062 63.407 62.300 0.075 0.000 1.073 42 V CB -0.076 31.782 31.823 0.059 0.000 0.746 42 V HN 1.036 nan 8.190 nan 0.000 0.476 43 R N -0.209 120.404 120.500 0.189 0.000 2.709 43 R HA 0.409 4.783 4.340 0.056 0.000 0.270 43 R C -1.041 175.455 176.300 0.327 0.000 1.038 43 R CA -0.854 55.383 56.100 0.228 0.000 0.872 43 R CB 1.526 31.909 30.300 0.140 0.000 1.259 43 R HN 0.005 nan 8.270 nan 0.000 0.473 44 K N 0.977 121.549 120.400 0.287 0.000 2.350 44 K HA 0.208 4.562 4.320 0.056 0.000 0.279 44 K C 0.515 177.099 176.600 -0.027 0.000 1.027 44 K CA 0.005 56.292 56.287 -0.001 0.000 0.969 44 K CB 1.180 33.626 32.500 -0.091 0.000 0.954 44 K HN 0.571 nan 8.250 nan 0.000 0.474 45 V N -0.040 119.815 119.914 -0.098 0.000 3.497 45 V HA 0.467 4.620 4.120 0.056 0.000 0.272 45 V C 0.466 176.526 176.094 -0.057 0.000 1.474 45 V CA 0.424 62.710 62.300 -0.022 0.000 1.025 45 V CB 0.293 32.147 31.823 0.053 0.000 0.820 45 V HN 0.792 nan 8.190 nan 0.000 0.437 46 G N 0.716 109.439 108.800 -0.128 0.000 2.554 46 G HA2 0.770 4.763 3.960 0.056 0.000 0.306 46 G HA3 0.770 4.763 3.960 0.056 0.000 0.306 46 G C -1.633 173.184 174.900 -0.138 0.000 1.320 46 G CA -0.322 44.722 45.100 -0.093 0.000 0.800 46 G HN 0.761 nan 8.290 nan 0.000 0.481 47 R N -1.890 118.564 120.500 -0.076 0.000 2.765 47 R HA 0.800 5.173 4.340 0.056 0.000 0.277 47 R C -0.344 175.935 176.300 -0.036 0.000 1.028 47 R CA -0.233 55.826 56.100 -0.069 0.000 0.860 47 R CB 0.619 30.875 30.300 -0.074 0.000 1.270 47 R HN 1.810 nan 8.270 nan 0.000 0.484 48 G N -0.376 108.405 108.800 -0.032 0.000 2.708 48 G HA2 0.427 4.420 3.960 0.056 0.000 0.289 48 G HA3 0.427 4.420 3.960 0.056 0.000 0.289 48 G C -0.730 174.101 174.900 -0.114 0.000 1.416 48 G CA -0.742 44.326 45.100 -0.054 0.000 0.829 48 G HN 0.670 nan 8.290 nan 0.000 0.480 49 K N -1.303 118.933 120.400 -0.274 0.000 2.504 49 K HA 0.040 4.393 4.320 0.056 0.000 0.195 49 K C 0.413 176.771 176.600 -0.404 0.000 1.036 49 K CA 1.195 57.250 56.287 -0.387 0.000 0.984 49 K CB -0.057 32.114 32.500 -0.548 0.000 0.788 49 K HN 0.413 nan 8.250 nan 0.000 0.488 50 Y N 1.094 121.405 120.300 0.019 0.000 2.481 50 Y HA 0.197 4.780 4.550 0.056 0.000 0.247 50 Y C 0.477 176.408 175.900 0.052 0.000 1.151 50 Y CA -0.436 57.685 58.100 0.034 0.000 1.238 50 Y CB 0.733 39.212 38.460 0.031 0.000 1.179 50 Y HN 0.215 nan 8.280 nan 0.000 0.524 51 S N -1.409 114.379 115.700 0.146 0.000 2.643 51 S HA 0.483 4.987 4.470 0.056 0.000 0.266 51 S C -1.372 173.272 174.600 0.074 0.000 1.130 51 S CA -1.231 57.051 58.200 0.136 0.000 0.817 51 S CB 2.202 65.503 63.200 0.167 0.000 1.107 51 S HN 0.079 nan 8.310 nan 0.000 0.471 52 E N 0.310 120.566 120.200 0.094 0.000 2.210 52 E HA 0.629 5.013 4.350 0.056 0.000 0.266 52 E C -1.408 175.107 176.600 -0.142 0.000 0.883 52 E CA -0.957 55.411 56.400 -0.054 0.000 0.761 52 E CB 2.307 32.055 29.700 0.079 0.000 1.156 52 E HN 0.475 nan 8.360 nan 0.000 0.412 53 V N 3.903 123.574 119.914 -0.405 0.000 2.459 53 V HA 0.499 4.653 4.120 0.056 0.000 0.295 53 V C -0.832 174.951 176.094 -0.519 0.000 1.029 53 V CA -0.652 61.501 62.300 -0.245 0.000 0.874 53 V CB 0.450 32.229 31.823 -0.073 0.000 0.985 53 V HN 0.499 nan 8.190 nan 0.000 0.438 54 F N 1.062 121.082 119.950 0.117 0.000 2.577 54 F HA 0.521 5.081 4.527 0.056 0.000 0.318 54 F C 0.233 176.120 175.800 0.144 0.000 1.065 54 F CA -0.993 57.076 58.000 0.115 0.000 0.929 54 F CB 1.544 40.603 39.000 0.098 0.000 1.237 54 F HN 0.464 nan 8.300 nan 0.000 0.468 55 E N 0.803 121.201 120.200 0.330 0.000 2.313 55 E HA 0.578 4.962 4.350 0.056 0.000 0.276 55 E C -0.366 176.358 176.600 0.206 0.000 1.031 55 E CA -0.202 56.358 56.400 0.267 0.000 0.857 55 E CB 1.080 30.901 29.700 0.202 0.000 1.040 55 E HN 0.868 nan 8.360 nan 0.000 0.408 56 G N 3.373 112.268 108.800 0.159 0.000 2.949 56 G HA2 0.585 4.579 3.960 0.056 0.000 0.285 56 G HA3 0.585 4.579 3.960 0.056 0.000 0.285 56 G C -1.470 173.481 174.900 0.086 0.000 1.395 56 G CA -0.757 44.420 45.100 0.128 0.000 0.901 56 G HN 0.604 nan 8.290 nan 0.000 0.519 57 I N 0.356 120.990 120.570 0.106 0.000 2.569 57 I HA 0.380 4.584 4.170 0.056 0.000 0.290 57 I C -1.114 175.087 176.117 0.141 0.000 1.088 57 I CA -1.022 60.331 61.300 0.088 0.000 1.047 57 I CB 2.114 40.133 38.000 0.032 0.000 1.237 57 I HN 0.420 nan 8.210 nan 0.000 0.421 58 N N 6.489 125.289 118.700 0.166 0.000 2.416 58 N HA 0.035 4.809 4.740 0.056 0.000 0.265 58 N C 1.101 176.608 175.510 -0.006 0.000 1.195 58 N CA 0.035 53.166 53.050 0.136 0.000 0.943 58 N CB 1.486 40.090 38.487 0.196 0.000 1.115 58 N HN 0.624 nan 8.380 nan 0.000 0.481 59 V N 1.690 121.547 119.914 -0.094 0.000 2.867 59 V HA -0.138 4.016 4.120 0.056 0.000 0.260 59 V C 1.628 177.682 176.094 -0.067 0.000 1.099 59 V CA 1.132 63.386 62.300 -0.077 0.000 1.122 59 V CB -0.421 31.342 31.823 -0.100 0.000 0.708 59 V HN 0.500 nan 8.190 nan 0.000 0.490 60 N N 3.000 121.653 118.700 -0.079 0.000 2.124 60 N HA -0.101 4.673 4.740 0.056 0.000 0.188 60 N C 1.500 177.000 175.510 -0.017 0.000 1.045 60 N CA 2.101 55.121 53.050 -0.049 0.000 0.846 60 N CB -0.476 37.980 38.487 -0.051 0.000 1.020 60 N HN 0.839 nan 8.380 nan 0.000 0.432 61 N N 0.047 118.749 118.700 0.003 0.000 2.280 61 N HA 0.046 4.820 4.740 0.056 0.000 0.192 61 N C -0.581 174.939 175.510 0.017 0.000 1.109 61 N CA -0.069 52.991 53.050 0.016 0.000 0.855 61 N CB -0.206 38.300 38.487 0.032 0.000 0.974 61 N HN 0.020 nan 8.380 nan 0.000 0.482 62 N N -0.444 118.264 118.700 0.013 0.000 2.714 62 N HA -0.206 4.567 4.740 0.056 0.000 0.250 62 N C -1.307 174.213 175.510 0.017 0.000 1.117 62 N CA 1.032 54.089 53.050 0.011 0.000 0.719 62 N CB -1.268 37.221 38.487 0.004 0.000 1.081 62 N HN 0.626 nan 8.380 nan 0.000 0.557 63 E N 0.240 120.461 120.200 0.035 0.000 2.222 63 E HA 0.310 4.694 4.350 0.056 0.000 0.272 63 E C -0.003 176.619 176.600 0.036 0.000 0.982 63 E CA -0.853 55.569 56.400 0.037 0.000 0.842 63 E CB 1.313 31.048 29.700 0.060 0.000 1.144 63 E HN 0.110 nan 8.360 nan 0.000 0.397 64 K N 0.759 121.152 120.400 -0.011 0.000 2.276 64 K HA 0.250 4.603 4.320 0.056 0.000 0.259 64 K C -0.106 176.537 176.600 0.071 0.000 1.001 64 K CA -0.176 56.062 56.287 -0.083 0.000 0.927 64 K CB 0.304 32.571 32.500 -0.389 0.000 0.969 64 K HN 0.643 nan 8.250 nan 0.000 0.490 65 C N -0.665 118.703 119.300 0.113 0.000 3.320 65 C HA 0.592 5.085 4.460 0.056 0.000 0.335 65 C C -1.347 173.815 174.990 0.286 0.000 1.430 65 C CA -1.227 57.920 59.018 0.215 0.000 1.271 65 C CB 0.543 28.364 27.740 0.135 0.000 1.609 65 C HN 0.577 nan 8.230 nan 0.000 0.457 66 I N 1.891 122.637 120.570 0.292 0.000 2.406 66 I HA 0.482 4.686 4.170 0.056 0.000 0.290 66 I C -0.356 175.926 176.117 0.274 0.000 0.999 66 I CA -0.784 60.706 61.300 0.317 0.000 1.124 66 I CB 1.559 39.745 38.000 0.311 0.000 1.289 66 I HN 0.658 nan 8.210 nan 0.000 0.441 67 I N 6.141 126.879 120.570 0.279 0.000 2.330 67 I HA 0.279 4.483 4.170 0.056 0.000 0.289 67 I C 0.307 176.636 176.117 0.354 0.000 1.001 67 I CA -0.610 60.840 61.300 0.250 0.000 1.193 67 I CB 1.199 39.334 38.000 0.226 0.000 1.345 67 I HN 0.420 nan 8.210 nan 0.000 0.461 68 K N 8.387 128.980 120.400 0.321 0.000 2.347 68 K HA 0.491 4.845 4.320 0.056 0.000 0.262 68 K C -0.780 175.986 176.600 0.277 0.000 1.052 68 K CA -0.471 56.012 56.287 0.327 0.000 0.946 68 K CB 0.630 33.391 32.500 0.435 0.000 1.220 68 K HN 0.587 nan 8.250 nan 0.000 0.450 69 I N 6.273 127.032 120.570 0.315 0.000 2.352 69 I HA 0.136 4.339 4.170 0.056 0.000 0.290 69 I C 0.130 176.379 176.117 0.220 0.000 1.036 69 I CA -0.665 60.792 61.300 0.262 0.000 1.336 69 I CB 0.764 38.952 38.000 0.313 0.000 1.407 69 I HN 0.417 nan 8.210 nan 0.000 0.497 70 L N 6.959 128.292 121.223 0.184 0.000 2.350 70 L HA 0.361 4.735 4.340 0.056 0.000 0.275 70 L C 0.385 177.345 176.870 0.150 0.000 1.099 70 L CA -0.664 54.278 54.840 0.170 0.000 0.808 70 L CB 0.564 42.718 42.059 0.158 0.000 1.149 70 L HN 0.568 nan 8.230 nan 0.000 0.442 71 K N 2.320 122.812 120.400 0.154 0.000 2.102 71 K HA 0.330 4.684 4.320 0.056 0.000 0.244 71 K C -2.269 174.405 176.600 0.123 0.000 1.021 71 K CA -1.669 54.696 56.287 0.131 0.000 0.913 71 K CB 0.118 32.696 32.500 0.131 0.000 1.062 71 K HN 0.302 nan 8.250 nan 0.000 0.485 72 P HA -0.132 nan 4.420 nan 0.000 0.255 72 P C -1.152 176.208 177.300 0.099 0.000 1.161 72 P CA 0.356 63.508 63.100 0.086 0.000 0.768 72 P CB 0.319 32.060 31.700 0.069 0.000 0.746 73 V N 4.522 124.490 119.914 0.089 0.000 2.841 73 V HA 0.350 4.504 4.120 0.056 0.000 0.310 73 V C -0.649 175.485 176.094 0.067 0.000 1.090 73 V CA -1.094 61.252 62.300 0.076 0.000 0.930 73 V CB 2.225 34.087 31.823 0.065 0.000 1.014 73 V HN 0.209 nan 8.190 nan 0.000 0.425 74 K N 3.751 124.185 120.400 0.056 0.000 2.436 74 K HA 0.081 4.435 4.320 0.056 0.000 0.275 74 K C 1.045 177.688 176.600 0.072 0.000 0.999 74 K CA 0.241 56.564 56.287 0.060 0.000 0.980 74 K CB 0.628 33.161 32.500 0.055 0.000 0.919 74 K HN 0.799 nan 8.250 nan 0.000 0.484 75 K N 3.122 123.571 120.400 0.081 0.000 2.074 75 K HA -0.256 4.097 4.320 0.056 0.000 0.209 75 K C 1.757 178.424 176.600 0.110 0.000 1.048 75 K CA 1.913 58.258 56.287 0.098 0.000 0.926 75 K CB 0.048 32.602 32.500 0.090 0.000 0.713 75 K HN 0.482 nan 8.250 nan 0.000 0.444 76 K N 1.006 121.477 120.400 0.118 0.000 2.032 76 K HA -0.216 4.138 4.320 0.056 0.000 0.209 76 K C 2.226 178.936 176.600 0.184 0.000 1.048 76 K CA 1.843 58.243 56.287 0.188 0.000 0.927 76 K CB -0.107 32.498 32.500 0.175 0.000 0.712 76 K HN 0.078 nan 8.250 nan 0.000 0.441 77 K N 0.788 121.244 120.400 0.092 0.000 2.057 77 K HA -0.137 4.217 4.320 0.056 0.000 0.207 77 K C 2.154 178.743 176.600 -0.019 0.000 1.049 77 K CA 1.470 57.763 56.287 0.011 0.000 0.931 77 K CB -0.138 32.346 32.500 -0.027 0.000 0.714 77 K HN 0.278 nan 8.250 nan 0.000 0.440 78 I N 0.850 121.436 120.570 0.026 0.000 2.394 78 I HA -0.244 3.959 4.170 0.056 0.000 0.251 78 I C 1.675 177.803 176.117 0.018 0.000 1.136 78 I CA 1.278 62.596 61.300 0.030 0.000 1.425 78 I CB 0.072 38.118 38.000 0.077 0.000 1.079 78 I HN 0.172 nan 8.210 nan 0.000 0.425 79 K N 0.154 120.586 120.400 0.054 0.000 2.148 79 K HA -0.192 4.162 4.320 0.056 0.000 0.204 79 K C 2.213 178.822 176.600 0.015 0.000 1.050 79 K CA 0.880 57.213 56.287 0.075 0.000 0.942 79 K CB -0.133 32.480 32.500 0.188 0.000 0.724 79 K HN 0.313 nan 8.250 nan 0.000 0.446 80 R N 1.597 121.986 120.500 -0.184 0.000 2.066 80 R HA -0.172 4.202 4.340 0.056 0.000 0.232 80 R C 2.205 178.378 176.300 -0.211 0.000 1.131 80 R CA 1.734 57.504 56.100 -0.551 0.000 0.955 80 R CB -0.016 29.811 30.300 -0.787 0.000 0.851 80 R HN 0.200 nan 8.270 nan 0.000 0.432 81 E N 0.371 120.501 120.200 -0.117 0.000 2.051 81 E HA -0.204 4.180 4.350 0.056 0.000 0.192 81 E C 1.990 178.583 176.600 -0.011 0.000 0.991 81 E CA 1.563 57.945 56.400 -0.029 0.000 0.799 81 E CB -0.104 29.608 29.700 0.020 0.000 0.748 81 E HN 0.410 nan 8.360 nan 0.000 0.449 82 I N 0.596 121.153 120.570 -0.022 0.000 2.142 82 I HA -0.263 3.940 4.170 0.056 0.000 0.240 82 I C 2.622 178.710 176.117 -0.048 0.000 1.078 82 I CA 1.230 62.505 61.300 -0.041 0.000 1.343 82 I CB -0.302 37.652 38.000 -0.077 0.000 1.046 82 I HN 0.081 nan 8.210 nan 0.000 0.405 83 K N 1.638 122.029 120.400 -0.015 0.000 2.032 83 K HA -0.158 4.196 4.320 0.056 0.000 0.209 83 K C 1.861 178.442 176.600 -0.031 0.000 1.048 83 K CA 1.759 58.061 56.287 0.025 0.000 0.927 83 K CB -0.512 32.094 32.500 0.177 0.000 0.712 83 K HN 0.257 nan 8.250 nan 0.000 0.441 84 I N 0.260 120.778 120.570 -0.087 0.000 2.208 84 I HA -0.297 3.906 4.170 0.056 0.000 0.245 84 I C 2.118 178.067 176.117 -0.280 0.000 1.097 84 I CA 1.136 62.279 61.300 -0.262 0.000 1.363 84 I CB -0.200 37.624 38.000 -0.293 0.000 1.051 84 I HN 0.146 nan 8.210 nan 0.000 0.413 85 L N -0.074 121.030 121.223 -0.198 0.000 2.046 85 L HA -0.251 4.122 4.340 0.056 0.000 0.208 85 L C 2.653 179.433 176.870 -0.149 0.000 1.077 85 L CA 1.487 56.206 54.840 -0.202 0.000 0.747 85 L CB -0.541 41.502 42.059 -0.026 0.000 0.896 85 L HN 0.328 nan 8.230 nan 0.000 0.432 86 Q N -0.464 119.274 119.800 -0.103 0.000 2.079 86 Q HA -0.158 4.216 4.340 0.056 0.000 0.200 86 Q C 1.970 177.940 176.000 -0.051 0.000 0.974 86 Q CA 1.248 57.010 55.803 -0.069 0.000 0.840 86 Q CB -0.149 28.554 28.738 -0.059 0.000 0.898 86 Q HN 0.475 nan 8.270 nan 0.000 0.430 87 N N 0.312 118.965 118.700 -0.079 0.000 2.223 87 N HA -0.052 4.722 4.740 0.056 0.000 0.185 87 N C 0.750 176.275 175.510 0.025 0.000 1.016 87 N CA 0.873 53.911 53.050 -0.019 0.000 0.863 87 N CB -0.034 38.345 38.487 -0.180 0.000 0.983 87 N HN 0.147 nan 8.380 nan 0.000 0.429 91 G N 0.792 109.339 108.800 -0.422 0.000 2.594 91 G HA2 0.484 4.477 3.960 0.056 0.000 0.243 91 G HA3 0.484 4.477 3.960 0.056 0.000 0.243 91 G C -2.396 172.139 174.900 -0.608 0.000 1.229 91 G CA -0.823 43.631 45.100 -1.077 0.000 0.843 91 G HN 0.052 nan 8.290 nan 0.000 0.578 92 P HA 0.004 nan 4.420 nan 0.000 0.258 92 P C 0.015 177.211 177.300 -0.173 0.000 1.187 92 P CA 0.171 63.100 63.100 -0.284 0.000 0.767 92 P CB 0.225 31.777 31.700 -0.246 0.000 0.770 93 N N 0.876 119.510 118.700 -0.109 0.000 2.693 93 N HA -0.161 4.612 4.740 0.056 0.000 0.249 93 N C -0.308 175.207 175.510 0.009 0.000 1.119 93 N CA 0.926 53.949 53.050 -0.046 0.000 0.717 93 N CB -1.094 37.361 38.487 -0.053 0.000 1.071 93 N HN 0.370 nan 8.380 nan 0.000 0.555 94 I N 0.739 121.302 120.570 -0.011 0.000 2.365 94 I HA 0.188 4.391 4.170 0.056 0.000 0.291 94 I C 1.345 177.496 176.117 0.055 0.000 1.004 94 I CA -0.740 60.593 61.300 0.055 0.000 1.311 94 I CB 1.203 39.168 38.000 -0.059 0.000 1.401 94 I HN -0.175 nan 8.210 nan 0.000 0.491 95 V N 7.985 127.985 119.914 0.143 0.000 2.814 95 V HA -0.044 4.109 4.120 0.056 0.000 0.307 95 V C 0.623 176.791 176.094 0.124 0.000 1.089 95 V CA 0.196 62.567 62.300 0.118 0.000 1.212 95 V CB 0.278 32.158 31.823 0.096 0.000 0.912 95 V HN 0.665 nan 8.190 nan 0.000 0.497 96 K N 5.656 126.153 120.400 0.161 0.000 2.240 96 K HA 0.366 4.720 4.320 0.056 0.000 0.271 96 K C -0.765 175.987 176.600 0.254 0.000 1.018 96 K CA -0.736 55.642 56.287 0.151 0.000 0.874 96 K CB 1.548 34.100 32.500 0.086 0.000 1.098 96 K HN 0.570 nan 8.250 nan 0.000 0.458 97 L N 5.566 126.882 121.223 0.155 0.000 2.278 97 L HA 0.133 4.507 4.340 0.056 0.000 0.287 97 L C 0.457 177.260 176.870 -0.112 0.000 1.072 97 L CA 0.416 55.219 54.840 -0.061 0.000 0.819 97 L CB 0.304 42.308 42.059 -0.092 0.000 1.176 97 L HN 0.710 nan 8.230 nan 0.000 0.435 98 L N 2.946 124.064 121.223 -0.174 0.000 2.253 98 L HA 0.337 4.710 4.340 0.056 0.000 0.205 98 L C 0.267 177.066 176.870 -0.118 0.000 1.078 98 L CA 0.260 55.038 54.840 -0.103 0.000 0.805 98 L CB -0.028 41.993 42.059 -0.063 0.000 0.963 98 L HN 0.617 nan 8.230 nan 0.000 0.459 99 D N -1.217 119.046 120.400 -0.228 0.000 2.639 99 D HA 0.498 5.172 4.640 0.056 0.000 0.271 99 D C -1.450 174.733 176.300 -0.194 0.000 1.254 99 D CA -0.393 53.520 54.000 -0.145 0.000 0.810 99 D CB 2.736 43.511 40.800 -0.041 0.000 1.351 99 D HN -0.177 nan 8.370 nan 0.000 0.427 100 I N 1.701 122.227 120.570 -0.073 0.000 2.500 100 I HA 0.381 4.585 4.170 0.056 0.000 0.286 100 I C -0.089 176.154 176.117 0.209 0.000 1.063 100 I CA -0.900 60.380 61.300 -0.033 0.000 1.062 100 I CB 1.790 39.678 38.000 -0.187 0.000 1.223 100 I HN 0.181 nan 8.210 nan 0.000 0.435 101 V N 3.668 123.760 119.914 0.297 0.000 3.155 101 V HA 0.830 4.983 4.120 0.056 0.000 0.313 101 V C -0.816 175.478 176.094 0.335 0.000 1.162 101 V CA -0.786 61.742 62.300 0.380 0.000 1.048 101 V CB 2.296 34.273 31.823 0.256 0.000 1.092 101 V HN 0.932 nan 8.190 nan 0.000 0.447 102 R N 0.031 120.582 120.500 0.085 0.000 2.680 102 R HA 0.584 4.957 4.340 0.056 0.000 0.269 102 R C -1.767 174.460 176.300 -0.122 0.000 1.026 102 R CA -0.568 55.454 56.100 -0.130 0.000 0.889 102 R CB 1.864 31.776 30.300 -0.647 0.000 1.241 102 R HN 0.784 nan 8.270 nan 0.000 0.463 103 D N 1.355 121.703 120.400 -0.088 0.000 2.317 103 D HA 0.009 4.682 4.640 0.056 0.000 0.252 103 D C 1.027 177.273 176.300 -0.090 0.000 1.174 103 D CA -0.126 53.842 54.000 -0.053 0.000 0.866 103 D CB 1.720 42.515 40.800 -0.009 0.000 1.127 103 D HN 0.625 nan 8.370 nan 0.000 0.467 104 Q N 3.077 122.835 119.800 -0.071 0.000 2.045 104 Q HA -0.327 4.046 4.340 0.056 0.000 0.206 104 Q C 1.252 177.228 176.000 -0.039 0.000 0.991 104 Q CA 1.671 57.428 55.803 -0.078 0.000 0.851 104 Q CB -0.146 28.567 28.738 -0.041 0.000 0.911 104 Q HN 0.805 nan 8.270 nan 0.000 0.418 105 H N -0.275 118.756 119.070 -0.065 0.000 2.321 105 H HA -0.073 4.516 4.556 0.056 0.000 0.300 105 H C 2.148 177.449 175.328 -0.044 0.000 1.087 105 H CA 2.416 58.435 56.048 -0.048 0.000 1.319 105 H CB -0.111 29.631 29.762 -0.034 0.000 1.379 105 H HN 0.388 nan 8.280 nan 0.000 0.501 106 S N -1.122 114.543 115.700 -0.057 0.000 2.486 106 S HA 0.093 4.596 4.470 0.056 0.000 0.220 106 S C 0.843 175.385 174.600 -0.095 0.000 1.011 106 S CA 0.285 58.430 58.200 -0.092 0.000 0.921 106 S CB 0.348 63.558 63.200 0.016 0.000 0.785 106 S HN 0.376 nan 8.310 nan 0.000 0.517 107 K N 0.866 121.201 120.400 -0.108 0.000 3.391 107 K HA -0.103 4.251 4.320 0.056 0.000 0.307 107 K C -0.589 175.959 176.600 -0.087 0.000 1.304 107 K CA 0.992 57.195 56.287 -0.140 0.000 0.904 107 K CB -2.960 29.464 32.500 -0.125 0.000 1.293 107 K HN 0.578 nan 8.250 nan 0.000 0.470 108 T N 3.598 118.127 114.554 -0.041 0.000 2.769 108 T HA 0.202 4.586 4.350 0.056 0.000 0.293 108 T C -1.904 172.813 174.700 0.029 0.000 0.931 108 T CA -0.666 61.443 62.100 0.015 0.000 1.139 108 T CB 1.136 70.026 68.868 0.037 0.000 0.881 108 T HN 0.086 nan 8.240 nan 0.000 0.532 109 P HA 0.448 nan 4.420 nan 0.000 0.284 109 P C -1.035 176.367 177.300 0.171 0.000 1.258 109 P CA -0.703 62.501 63.100 0.174 0.000 0.824 109 P CB 1.217 33.096 31.700 0.297 0.000 1.038 110 S N 1.334 117.140 115.700 0.177 0.000 2.538 110 S HA 0.528 5.032 4.470 0.056 0.000 0.288 110 S C -0.387 174.249 174.600 0.061 0.000 1.108 110 S CA -0.654 57.623 58.200 0.130 0.000 0.971 110 S CB 0.921 64.186 63.200 0.108 0.000 1.041 110 S HN 0.284 nan 8.310 nan 0.000 0.483 111 L N 3.396 124.620 121.223 0.002 0.000 2.296 111 L HA 0.556 4.929 4.340 0.056 0.000 0.286 111 L C -0.876 175.723 176.870 -0.453 0.000 1.023 111 L CA -0.886 53.802 54.840 -0.253 0.000 0.812 111 L CB 0.953 42.873 42.059 -0.233 0.000 1.223 111 L HN 0.432 nan 8.230 nan 0.000 0.421 112 I N 3.317 123.525 120.570 -0.604 0.000 2.331 112 I HA 0.414 4.618 4.170 0.056 0.000 0.292 112 I C -0.192 175.544 176.117 -0.635 0.000 0.998 112 I CA -0.160 60.805 61.300 -0.557 0.000 1.267 112 I CB 0.737 38.273 38.000 -0.774 0.000 1.386 112 I HN 0.326 nan 8.210 nan 0.000 0.476 113 F N 3.090 123.013 119.950 -0.045 0.000 2.598 113 F HA 0.398 4.958 4.527 0.056 0.000 0.327 113 F C 0.776 176.602 175.800 0.044 0.000 1.057 113 F CA -1.047 56.958 58.000 0.008 0.000 0.957 113 F CB 0.926 39.951 39.000 0.042 0.000 1.278 113 F HN 0.492 nan 8.300 nan 0.000 0.484 114 E N 0.251 120.621 120.200 0.284 0.000 2.422 114 E HA 0.030 4.414 4.350 0.056 0.000 0.260 114 E C -1.590 175.154 176.600 0.240 0.000 1.108 114 E CA -0.356 56.170 56.400 0.211 0.000 0.943 114 E CB 0.749 30.543 29.700 0.157 0.000 0.961 114 E HN 0.620 nan 8.360 nan 0.000 0.443 115 Y N 1.598 121.962 120.300 0.106 0.000 2.342 115 Y HA 0.429 5.013 4.550 0.057 0.000 0.334 115 Y C -1.193 174.753 175.900 0.076 0.000 1.067 115 Y CA -0.791 57.365 58.100 0.094 0.000 1.128 115 Y CB 1.353 39.867 38.460 0.089 0.000 1.200 115 Y HN 0.332 nan 8.280 nan 0.000 0.464 116 V N 6.491 126.022 119.914 -0.638 0.000 2.531 116 V HA 0.177 4.331 4.120 0.056 0.000 0.301 116 V C -0.268 175.441 176.094 -0.641 0.000 1.034 116 V CA -1.181 60.869 62.300 -0.418 0.000 0.865 116 V CB 1.694 33.395 31.823 -0.203 0.000 0.995 116 V HN 0.869 nan 8.190 nan 0.000 0.424 117 N N 3.910 122.448 118.700 -0.270 0.000 2.971 117 N HA 0.018 4.792 4.740 0.056 0.000 0.294 117 N C 0.156 175.628 175.510 -0.064 0.000 1.210 117 N CA -0.200 52.797 53.050 -0.089 0.000 1.157 117 N CB 0.072 38.631 38.487 0.121 0.000 1.450 117 N HN 0.760 nan 8.380 nan 0.000 0.527 118 N N 0.592 119.214 118.700 -0.130 0.000 2.503 118 N HA 0.092 4.866 4.740 0.056 0.000 0.267 118 N C -1.164 174.328 175.510 -0.031 0.000 1.214 118 N CA 0.317 53.322 53.050 -0.074 0.000 0.959 118 N CB 0.973 39.400 38.487 -0.100 0.000 1.142 118 N HN 0.049 nan 8.380 nan 0.000 0.455 119 T N 1.664 116.204 114.554 -0.023 0.000 2.809 119 T HA 0.119 4.502 4.350 0.056 0.000 0.284 119 T C -1.118 173.550 174.700 -0.055 0.000 0.992 119 T CA -0.461 61.626 62.100 -0.021 0.000 0.957 119 T CB 0.705 69.575 68.868 0.002 0.000 0.942 119 T HN 0.574 nan 8.240 nan 0.000 0.439 120 D N 2.432 122.782 120.400 -0.083 0.000 2.772 120 D HA -0.119 4.554 4.640 0.056 0.000 0.227 120 D C 1.230 177.376 176.300 -0.256 0.000 1.114 120 D CA -0.104 53.800 54.000 -0.159 0.000 0.832 120 D CB 0.180 40.856 40.800 -0.205 0.000 1.154 120 D HN 0.524 nan 8.370 nan 0.000 0.514 121 F N 3.456 123.163 119.950 -0.404 0.000 2.192 121 F HA -0.125 4.437 4.527 0.058 0.000 0.301 121 F C 1.744 177.157 175.800 -0.645 0.000 1.079 121 F CA 0.968 58.516 58.000 -0.753 0.000 1.303 121 F CB -0.533 37.728 39.000 -1.232 0.000 1.024 121 F HN 0.280 nan 8.300 nan 0.000 0.494 122 K N 0.641 120.249 120.400 -1.321 0.000 2.209 122 K HA -0.042 4.311 4.320 0.056 0.000 0.204 122 K C 1.947 178.302 176.600 -0.407 0.000 1.048 122 K CA 1.338 57.090 56.287 -0.892 0.000 0.940 122 K CB -0.205 31.783 32.500 -0.853 0.000 0.729 122 K HN 0.338 nan 8.250 nan 0.000 0.451 123 V N 0.463 120.187 119.914 -0.317 0.000 2.795 123 V HA -0.093 4.061 4.120 0.056 0.000 0.243 123 V C 1.800 177.846 176.094 -0.079 0.000 1.069 123 V CA 0.487 62.692 62.300 -0.157 0.000 1.089 123 V CB 0.037 31.786 31.823 -0.124 0.000 0.756 123 V HN 0.168 nan 8.190 nan 0.000 0.471 124 L N -0.313 120.863 121.223 -0.077 0.000 1.973 124 L HA -0.098 4.276 4.340 0.056 0.000 0.208 124 L C 2.438 179.384 176.870 0.127 0.000 1.073 124 L CA 2.246 57.090 54.840 0.007 0.000 0.746 124 L CB -0.932 41.135 42.059 0.013 0.000 0.891 124 L HN 0.295 nan 8.230 nan 0.000 0.433 125 Y N 0.292 120.553 120.300 -0.065 0.000 2.096 125 Y HA -0.204 4.381 4.550 0.059 0.000 0.278 125 Y C -0.092 175.801 175.900 -0.012 0.000 1.192 125 Y CA 1.604 59.689 58.100 -0.026 0.000 1.143 125 Y CB -2.723 35.758 38.460 0.036 0.000 0.963 125 Y HN 0.321 nan 8.280 nan 0.000 0.505 126 P HA -0.112 nan 4.420 nan 0.000 0.221 126 P C 1.506 178.861 177.300 0.092 0.000 1.145 126 P CA 2.358 65.516 63.100 0.097 0.000 0.795 126 P CB -0.219 31.510 31.700 0.049 0.000 0.775 127 T N -4.622 109.981 114.554 0.082 0.000 3.065 127 T HA 0.118 4.502 4.350 0.056 0.000 0.252 127 T C 0.720 175.487 174.700 0.111 0.000 1.099 127 T CA -0.062 62.092 62.100 0.090 0.000 1.063 127 T CB -0.779 68.141 68.868 0.086 0.000 0.948 127 T HN -0.077 nan 8.240 nan 0.000 0.506 128 L N 3.846 125.117 121.223 0.081 0.000 2.499 128 L HA 0.234 4.608 4.340 0.056 0.000 0.273 128 L C 1.280 178.221 176.870 0.118 0.000 1.195 128 L CA -0.416 54.479 54.840 0.092 0.000 0.882 128 L CB 0.246 42.322 42.059 0.028 0.000 1.133 128 L HN 0.386 nan 8.230 nan 0.000 0.483 129 T N -2.170 112.473 114.554 0.149 0.000 2.788 129 T HA 0.005 4.389 4.350 0.056 0.000 0.280 129 T C 0.961 175.712 174.700 0.086 0.000 0.984 129 T CA -0.629 61.555 62.100 0.141 0.000 0.972 129 T CB 1.345 70.305 68.868 0.153 0.000 1.039 129 T HN 0.705 nan 8.240 nan 0.000 0.530 130 D N -0.503 119.933 120.400 0.061 0.000 2.106 130 D HA -0.240 4.434 4.640 0.056 0.000 0.191 130 D C 1.548 177.875 176.300 0.045 0.000 0.997 130 D CA 1.631 55.636 54.000 0.008 0.000 0.834 130 D CB -0.231 40.572 40.800 0.005 0.000 0.956 130 D HN 0.671 nan 8.370 nan 0.000 0.448 131 Y N 1.819 122.094 120.300 -0.041 0.000 2.224 131 Y HA -0.175 4.408 4.550 0.055 0.000 0.289 131 Y C 2.020 177.918 175.900 -0.004 0.000 1.146 131 Y CA 1.857 59.920 58.100 -0.061 0.000 1.182 131 Y CB -0.408 38.007 38.460 -0.075 0.000 0.983 131 Y HN -0.028 nan 8.280 nan 0.000 0.524 132 D N 0.183 120.593 120.400 0.017 0.000 2.123 132 D HA -0.224 4.449 4.640 0.056 0.000 0.196 132 D C 2.336 178.673 176.300 0.063 0.000 0.992 132 D CA 1.924 55.936 54.000 0.021 0.000 0.833 132 D CB -0.325 40.608 40.800 0.221 0.000 0.954 132 D HN 0.442 nan 8.370 nan 0.000 0.455 133 I N 0.892 121.500 120.570 0.064 0.000 2.179 133 I HA -0.244 3.960 4.170 0.056 0.000 0.242 133 I C 2.564 178.770 176.117 0.147 0.000 1.088 133 I CA 1.022 62.384 61.300 0.105 0.000 1.357 133 I CB -0.152 37.890 38.000 0.069 0.000 1.051 133 I HN -0.073 nan 8.210 nan 0.000 0.409 134 R N -0.222 120.283 120.500 0.009 0.000 2.081 134 R HA -0.229 4.144 4.340 0.056 0.000 0.235 134 R C 2.393 178.689 176.300 -0.006 0.000 1.131 134 R CA 1.807 57.872 56.100 -0.058 0.000 0.960 134 R CB -0.773 29.221 30.300 -0.510 0.000 0.856 134 R HN 0.354 nan 8.270 nan 0.000 0.436 135 Y N 0.791 120.839 120.300 -0.420 0.000 2.089 135 Y HA -0.293 4.293 4.550 0.059 0.000 0.282 135 Y C 1.967 177.735 175.900 -0.220 0.000 1.139 135 Y CA 1.434 59.254 58.100 -0.467 0.000 1.123 135 Y CB -0.577 37.417 38.460 -0.776 0.000 0.980 135 Y HN -0.054 nan 8.280 nan 0.000 0.493 136 Y N -0.191 120.003 120.300 -0.177 0.000 2.242 136 Y HA -0.228 4.355 4.550 0.055 0.000 0.291 136 Y C 2.523 178.313 175.900 -0.182 0.000 1.137 136 Y CA 1.088 59.045 58.100 -0.237 0.000 1.181 136 Y CB -0.616 37.798 38.460 -0.076 0.000 0.989 136 Y HN 0.158 nan 8.280 nan 0.000 0.527 137 I N -1.279 119.355 120.570 0.107 0.000 2.226 137 I HA -0.338 3.866 4.170 0.056 0.000 0.245 137 I C 2.186 178.249 176.117 -0.091 0.000 1.100 137 I CA 1.527 62.884 61.300 0.096 0.000 1.374 137 I CB -1.382 36.807 38.000 0.315 0.000 1.057 137 I HN 0.233 nan 8.210 nan 0.000 0.413 138 Y N 2.320 122.426 120.300 -0.323 0.000 2.165 138 Y HA -0.233 4.332 4.550 0.026 0.000 0.286 138 Y C 2.563 178.207 175.900 -0.426 0.000 1.155 138 Y CA 1.667 59.403 58.100 -0.607 0.000 1.164 138 Y CB -0.042 38.092 38.460 -0.544 0.000 0.978 138 Y HN 0.158 nan 8.280 nan 0.000 0.513 139 E N -0.219 119.783 120.200 -0.330 0.000 2.106 139 E HA -0.187 4.196 4.350 0.056 0.000 0.192 139 E C 2.202 178.650 176.600 -0.253 0.000 0.984 139 E CA 1.079 57.285 56.400 -0.324 0.000 0.806 139 E CB -0.679 28.824 29.700 -0.328 0.000 0.750 139 E HN 0.455 nan 8.360 nan 0.000 0.458 140 L N 0.825 121.928 121.223 -0.200 0.000 2.093 140 L HA -0.095 4.279 4.340 0.056 0.000 0.208 140 L C 2.219 178.962 176.870 -0.211 0.000 1.085 140 L CA 1.281 56.020 54.840 -0.168 0.000 0.755 140 L CB -0.565 41.416 42.059 -0.129 0.000 0.904 140 L HN 0.063 nan 8.230 nan 0.000 0.435 141 L N -0.704 120.349 121.223 -0.284 0.000 2.042 141 L HA -0.260 4.113 4.340 0.056 0.000 0.210 141 L C 2.586 179.262 176.870 -0.322 0.000 1.076 141 L CA 1.473 56.125 54.840 -0.313 0.000 0.749 141 L CB -0.562 41.227 42.059 -0.450 0.000 0.893 141 L HN 0.270 nan 8.230 nan 0.000 0.432 142 K N -0.109 120.052 120.400 -0.398 0.000 2.103 142 K HA -0.186 4.168 4.320 0.056 0.000 0.207 142 K C 2.202 178.707 176.600 -0.157 0.000 1.048 142 K CA 1.455 57.556 56.287 -0.309 0.000 0.930 142 K CB -0.248 32.057 32.500 -0.325 0.000 0.716 142 K HN 0.314 nan 8.250 nan 0.000 0.444 143 A N 1.201 123.942 122.820 -0.133 0.000 1.898 143 A HA -0.102 4.251 4.320 0.056 0.000 0.216 143 A C 2.100 179.672 177.584 -0.020 0.000 1.181 143 A CA 1.130 53.156 52.037 -0.019 0.000 0.620 143 A CB -0.496 18.508 19.000 0.006 0.000 0.819 143 A HN 0.140 nan 8.150 nan 0.000 0.442 144 L N -0.728 120.398 121.223 -0.162 0.000 2.027 144 L HA -0.168 4.206 4.340 0.056 0.000 0.206 144 L C 2.421 178.978 176.870 -0.521 0.000 1.074 144 L CA 1.777 56.388 54.840 -0.382 0.000 0.745 144 L CB -0.542 41.310 42.059 -0.345 0.000 0.898 144 L HN 0.477 nan 8.230 nan 0.000 0.433 145 D N -0.842 119.415 120.400 -0.238 0.000 2.144 145 D HA -0.281 4.393 4.640 0.056 0.000 0.199 145 D C 2.069 178.294 176.300 -0.126 0.000 0.984 145 D CA 1.151 55.095 54.000 -0.093 0.000 0.834 145 D CB -0.042 40.745 40.800 -0.020 0.000 0.955 145 D HN 0.287 nan 8.370 nan 0.000 0.465 146 Y N 0.943 121.122 120.300 -0.202 0.000 2.114 146 Y HA -0.234 4.346 4.550 0.049 0.000 0.284 146 Y C 2.621 178.398 175.900 -0.205 0.000 1.143 146 Y CA 2.018 60.003 58.100 -0.192 0.000 1.135 146 Y CB -0.917 37.455 38.460 -0.147 0.000 0.980 146 Y HN 0.369 nan 8.280 nan 0.000 0.499 147 C N -0.248 118.902 119.300 -0.251 0.000 2.425 147 C HA -0.166 4.328 4.460 0.056 0.000 0.277 147 C C 2.446 177.309 174.990 -0.212 0.000 1.280 147 C CA 1.498 60.365 59.018 -0.250 0.000 1.744 147 C CB -1.881 25.926 27.740 0.111 0.000 1.989 147 C HN 0.656 nan 8.230 nan 0.000 0.491 148 H N 2.000 120.896 119.070 -0.290 0.000 2.353 148 H HA -0.115 4.470 4.556 0.048 0.000 0.300 148 H C 2.677 177.421 175.328 -0.973 0.000 1.090 148 H CA 1.683 57.371 56.048 -0.600 0.000 1.327 148 H CB -0.050 29.427 29.762 -0.475 0.000 1.383 148 H HN 0.738 nan 8.280 nan 0.000 0.508 149 S N 0.598 115.666 115.700 -1.054 0.000 2.474 149 S HA -0.113 4.390 4.470 0.056 0.000 0.235 149 S C 1.562 175.685 174.600 -0.795 0.000 0.997 149 S CA 0.737 57.973 58.200 -1.606 0.000 0.949 149 S CB 0.123 62.657 63.200 -1.110 0.000 0.766 149 S HN 0.323 nan 8.310 nan 0.000 0.517 150 Q N 0.676 120.125 119.800 -0.584 0.000 2.222 150 Q HA 0.324 4.698 4.340 0.056 0.000 0.206 150 Q C 1.177 177.179 176.000 0.004 0.000 0.877 150 Q CA 0.473 56.083 55.803 -0.321 0.000 0.958 150 Q CB -0.018 28.470 28.738 -0.418 0.000 1.075 150 Q HN 0.756 nan 8.270 nan 0.000 0.483 151 G N 1.335 110.146 108.800 0.018 0.000 2.176 151 G HA2 -0.269 3.724 3.960 0.056 0.000 0.252 151 G HA3 -0.269 3.724 3.960 0.056 0.000 0.252 151 G C 0.041 175.179 174.900 0.395 0.000 1.024 151 G CA 0.139 45.446 45.100 0.346 0.000 0.755 151 G HN 0.360 nan 8.290 nan 0.000 0.507 152 I N 0.020 120.768 120.570 0.298 0.000 2.498 152 I HA 0.503 4.707 4.170 0.056 0.000 0.290 152 I C 0.460 176.833 176.117 0.427 0.000 1.032 152 I CA -0.937 60.484 61.300 0.202 0.000 1.073 152 I CB 1.805 39.771 38.000 -0.057 0.000 1.251 152 I HN -0.004 nan 8.210 nan 0.000 0.426 153 M N 4.766 124.546 119.600 0.301 0.000 2.180 153 M HA 0.268 4.782 4.480 0.056 0.000 0.350 153 M C 1.061 177.507 176.300 0.244 0.000 1.125 153 M CA -0.529 54.956 55.300 0.308 0.000 1.031 153 M CB 1.477 34.124 32.600 0.079 0.000 1.623 153 M HN 0.615 nan 8.290 nan 0.000 0.451 154 H N 4.487 123.655 119.070 0.163 0.000 2.363 154 H HA 0.036 4.626 4.556 0.057 0.000 0.301 154 H C 0.456 175.714 175.328 -0.115 0.000 1.074 154 H CA 1.893 57.885 56.048 -0.094 0.000 1.354 154 H CB 0.508 30.042 29.762 -0.380 0.000 1.397 154 H HN 0.740 nan 8.280 nan 0.000 0.516 155 R N -0.068 120.488 120.500 0.094 0.000 3.953 155 R HA -0.192 4.181 4.340 0.056 0.000 0.340 155 R C -0.570 175.747 176.300 0.029 0.000 1.195 155 R CA 1.072 57.185 56.100 0.022 0.000 0.929 155 R CB -1.718 28.575 30.300 -0.012 0.000 1.402 155 R HN 0.354 nan 8.270 nan 0.000 0.540 156 D N -0.222 120.281 120.400 0.173 0.000 3.279 156 D HA 0.126 4.799 4.640 0.056 0.000 0.336 156 D C -0.661 175.635 176.300 -0.007 0.000 1.512 156 D CA -0.165 53.879 54.000 0.073 0.000 0.754 156 D CB 0.725 41.516 40.800 -0.015 0.000 1.278 156 D HN -0.013 nan 8.370 nan 0.000 0.553 157 V N 2.453 122.299 119.914 -0.113 0.000 2.529 157 V HA 0.308 4.462 4.120 0.056 0.000 0.292 157 V C 0.426 176.262 176.094 -0.431 0.000 1.028 157 V CA 0.625 62.715 62.300 -0.350 0.000 1.074 157 V CB 0.627 32.292 31.823 -0.263 0.000 0.958 157 V HN 0.358 nan 8.190 nan 0.000 0.481 158 K N 3.736 123.805 120.400 -0.551 0.000 2.660 158 K HA 0.400 4.754 4.320 0.056 0.000 0.285 158 K C -2.989 173.270 176.600 -0.569 0.000 0.997 158 K CA -1.458 54.290 56.287 -0.899 0.000 0.861 158 K CB 1.220 33.121 32.500 -0.998 0.000 1.469 158 K HN 0.094 nan 8.250 nan 0.000 0.395 159 P HA -0.218 nan 4.420 nan 0.000 0.217 159 P C 0.593 177.496 177.300 -0.661 0.000 1.151 159 P CA 1.436 64.094 63.100 -0.738 0.000 0.849 159 P CB -0.170 30.572 31.700 -1.597 0.000 0.787 160 H N -1.922 116.772 119.070 -0.626 0.000 2.489 160 H HA -0.002 4.587 4.556 0.055 0.000 0.293 160 H C 0.697 175.887 175.328 -0.230 0.000 1.066 160 H CA 0.800 56.671 56.048 -0.296 0.000 1.305 160 H CB -0.470 29.189 29.762 -0.172 0.000 1.386 160 H HN 0.200 nan 8.280 nan 0.000 0.551 161 N N 0.737 119.344 118.700 -0.155 0.000 2.251 161 N HA 0.091 4.864 4.740 0.056 0.000 0.217 161 N C -0.620 174.756 175.510 -0.222 0.000 1.124 161 N CA 0.113 53.051 53.050 -0.186 0.000 0.843 161 N CB 1.344 39.700 38.487 -0.218 0.000 1.024 161 N HN -0.009 nan 8.380 nan 0.000 0.501 162 V N 2.165 121.960 119.914 -0.199 0.000 2.340 162 V HA 0.323 4.477 4.120 0.056 0.000 0.277 162 V C -0.114 175.908 176.094 -0.120 0.000 1.017 162 V CA -0.577 61.625 62.300 -0.164 0.000 0.820 162 V CB 1.385 33.113 31.823 -0.159 0.000 1.028 162 V HN 0.070 nan 8.190 nan 0.000 0.436 163 M N 5.533 125.071 119.600 -0.103 0.000 2.211 163 M HA 0.527 5.040 4.480 0.056 0.000 0.356 163 M C -0.482 175.769 176.300 -0.082 0.000 1.216 163 M CA 0.176 55.420 55.300 -0.092 0.000 1.134 163 M CB 0.929 33.469 32.600 -0.100 0.000 1.564 163 M HN 0.387 nan 8.290 nan 0.000 0.463 164 I N 2.098 122.617 120.570 -0.084 0.000 2.512 164 I HA 0.176 4.380 4.170 0.056 0.000 0.287 164 I C -0.452 175.653 176.117 -0.019 0.000 1.069 164 I CA -0.669 60.578 61.300 -0.089 0.000 1.056 164 I CB 2.345 40.185 38.000 -0.267 0.000 1.229 164 I HN 0.493 nan 8.210 nan 0.000 0.429 165 D N 5.283 125.716 120.400 0.055 0.000 2.456 165 D HA 0.072 4.746 4.640 0.056 0.000 0.219 165 D C 1.002 177.427 176.300 0.208 0.000 1.126 165 D CA -0.029 54.031 54.000 0.100 0.000 0.890 165 D CB 0.613 41.466 40.800 0.089 0.000 1.025 165 D HN 0.502 nan 8.370 nan 0.000 0.511 166 H N 2.997 122.119 119.070 0.087 0.000 2.422 166 H HA -0.152 4.437 4.556 0.055 0.000 0.298 166 H C 1.472 176.898 175.328 0.164 0.000 1.098 166 H CA 2.064 58.213 56.048 0.168 0.000 1.315 166 H CB 0.447 30.282 29.762 0.122 0.000 1.382 166 H HN 0.462 nan 8.280 nan 0.000 0.523 167 E N 0.357 120.617 120.200 0.100 0.000 2.031 167 E HA -0.091 4.292 4.350 0.056 0.000 0.193 167 E C 2.019 178.634 176.600 0.024 0.000 0.994 167 E CA 1.485 57.889 56.400 0.006 0.000 0.800 167 E CB -0.441 29.283 29.700 0.039 0.000 0.752 167 E HN 0.572 nan 8.360 nan 0.000 0.447 168 L N 0.044 121.316 121.223 0.081 0.000 2.599 168 L HA 0.222 4.595 4.340 0.056 0.000 0.230 168 L C 0.359 177.307 176.870 0.130 0.000 1.141 168 L CA 0.223 55.114 54.840 0.085 0.000 0.877 168 L CB -0.240 41.875 42.059 0.093 0.000 1.009 168 L HN 0.134 nan 8.230 nan 0.000 0.447 169 R N 0.825 121.452 120.500 0.212 0.000 3.333 169 R HA -0.196 4.178 4.340 0.056 0.000 0.256 169 R C 0.156 176.711 176.300 0.425 0.000 1.010 169 R CA 0.647 56.975 56.100 0.380 0.000 0.680 169 R CB -1.565 28.797 30.300 0.103 0.000 1.102 169 R HN 0.303 nan 8.270 nan 0.000 0.440 170 K N 1.174 121.768 120.400 0.323 0.000 2.207 170 K HA 0.603 4.957 4.320 0.056 0.000 0.255 170 K C -0.866 175.854 176.600 0.199 0.000 0.941 170 K CA -0.723 55.698 56.287 0.223 0.000 0.825 170 K CB 1.238 33.818 32.500 0.135 0.000 1.119 170 K HN 0.173 nan 8.250 nan 0.000 0.430 171 L N 3.289 124.595 121.223 0.139 0.000 2.401 171 L HA 0.634 5.007 4.340 0.056 0.000 0.266 171 L C -1.450 175.431 176.870 0.018 0.000 0.991 171 L CA -0.707 54.174 54.840 0.068 0.000 0.818 171 L CB 1.669 43.781 42.059 0.088 0.000 1.321 171 L HN 0.657 nan 8.230 nan 0.000 0.413 172 R N 4.151 124.646 120.500 -0.008 0.000 2.574 172 R HA 0.444 4.817 4.340 0.056 0.000 0.288 172 R C -1.583 174.710 176.300 -0.011 0.000 1.004 172 R CA -0.860 55.242 56.100 0.003 0.000 0.895 172 R CB 2.086 32.391 30.300 0.009 0.000 1.191 172 R HN 0.531 nan 8.270 nan 0.000 0.444 173 L N 5.345 126.592 121.223 0.040 0.000 2.278 173 L HA 0.454 4.828 4.340 0.056 0.000 0.287 173 L C 0.001 176.947 176.870 0.126 0.000 1.072 173 L CA -0.159 54.676 54.840 -0.007 0.000 0.819 173 L CB 0.144 42.211 42.059 0.013 0.000 1.176 173 L HN 0.665 nan 8.230 nan 0.000 0.435 174 I N 0.773 121.311 120.570 -0.053 0.000 3.217 174 I HA 0.597 4.800 4.170 0.056 0.000 0.308 174 I C -0.373 175.627 176.117 -0.195 0.000 1.091 174 I CA -0.905 60.370 61.300 -0.042 0.000 1.013 174 I CB 1.244 39.160 38.000 -0.139 0.000 1.250 174 I HN 0.576 nan 8.210 nan 0.000 0.496 175 D N 1.760 122.060 120.400 -0.167 0.000 3.763 175 D HA -0.212 4.461 4.640 0.056 0.000 0.232 175 D C -1.046 175.039 176.300 -0.358 0.000 1.108 175 D CA 0.764 54.661 54.000 -0.171 0.000 1.117 175 D CB -0.322 40.396 40.800 -0.137 0.000 0.846 175 D HN 0.656 nan 8.370 nan 0.000 0.405 176 W N 1.697 122.895 121.300 -0.170 0.000 3.269 176 W HA 0.452 5.142 4.660 0.050 0.000 0.413 176 W C 2.048 178.429 176.519 -0.231 0.000 1.057 176 W CA 0.028 57.203 57.345 -0.284 0.000 1.953 176 W CB 0.126 29.480 29.460 -0.177 0.000 1.053 176 W HN 0.445 nan 8.180 nan 0.000 0.753 177 G N -0.029 108.724 108.800 -0.078 0.000 2.484 177 G HA2 -0.134 3.860 3.960 0.056 0.000 0.218 177 G HA3 -0.134 3.860 3.960 0.056 0.000 0.218 177 G C 1.176 175.987 174.900 -0.149 0.000 1.130 177 G CA 0.574 45.620 45.100 -0.089 0.000 0.784 177 G HN 0.309 nan 8.290 nan 0.000 0.543 178 L N 0.229 121.344 121.223 -0.181 0.000 2.693 178 L HA 0.393 4.766 4.340 0.056 0.000 0.235 178 L C 1.601 178.394 176.870 -0.127 0.000 1.127 178 L CA -0.454 54.303 54.840 -0.138 0.000 0.914 178 L CB 0.228 42.223 42.059 -0.108 0.000 1.193 178 L HN 0.184 nan 8.230 nan 0.000 0.502 179 A N 0.493 123.213 122.820 -0.167 0.000 2.406 179 A HA 0.361 4.715 4.320 0.056 0.000 0.243 179 A C 0.134 177.692 177.584 -0.043 0.000 1.082 179 A CA 0.351 52.334 52.037 -0.090 0.000 0.786 179 A CB 0.523 19.550 19.000 0.046 0.000 1.029 179 A HN 0.160 nan 8.150 nan 0.000 0.495 180 E N -0.641 119.546 120.200 -0.021 0.000 2.413 180 E HA 0.473 4.856 4.350 0.056 0.000 0.277 180 E C -1.640 174.976 176.600 0.028 0.000 0.958 180 E CA -0.419 56.019 56.400 0.063 0.000 0.779 180 E CB 1.364 31.158 29.700 0.156 0.000 1.278 180 E HN 0.426 nan 8.360 nan 0.000 0.456 181 F N 1.244 121.286 119.950 0.153 0.000 2.399 181 F HA 0.195 4.756 4.527 0.057 0.000 0.342 181 F C 0.448 176.213 175.800 -0.058 0.000 1.106 181 F CA -0.319 57.729 58.000 0.079 0.000 1.196 181 F CB 0.395 39.456 39.000 0.101 0.000 1.163 181 F HN 0.292 nan 8.300 nan 0.000 0.547 182 Y N 3.976 124.238 120.300 -0.063 0.000 2.327 182 Y HA 0.332 4.919 4.550 0.063 0.000 0.336 182 Y C -0.664 175.054 175.900 -0.305 0.000 1.035 182 Y CA -0.613 57.369 58.100 -0.196 0.000 1.165 182 Y CB 0.132 38.323 38.460 -0.448 0.000 1.181 182 Y HN 0.433 nan 8.280 nan 0.000 0.494 183 H N 6.755 125.379 119.070 -0.744 0.000 2.744 183 H HA 0.272 4.863 4.556 0.058 0.000 0.339 183 H C -2.572 172.235 175.328 -0.867 0.000 1.004 183 H CA -2.227 53.432 56.048 -0.648 0.000 1.257 183 H CB 1.627 31.134 29.762 -0.425 0.000 1.552 183 H HN 0.545 nan 8.280 nan 0.000 0.522 184 P HA -0.064 nan 4.420 nan 0.000 0.259 184 P C 1.096 178.303 177.300 -0.156 0.000 1.163 184 P CA 1.610 64.573 63.100 -0.230 0.000 0.760 184 P CB 0.335 32.026 31.700 -0.015 0.000 0.762 185 G N 2.026 110.785 108.800 -0.069 0.000 2.212 185 G HA2 -0.326 3.668 3.960 0.056 0.000 0.266 185 G HA3 -0.326 3.668 3.960 0.056 0.000 0.266 185 G C 0.361 175.183 174.900 -0.129 0.000 0.978 185 G CA 0.256 45.322 45.100 -0.057 0.000 0.632 185 G HN 0.688 nan 8.290 nan 0.000 0.537 186 K N 1.257 121.527 120.400 -0.217 0.000 2.382 186 K HA 0.339 4.693 4.320 0.056 0.000 0.275 186 K C 0.018 176.350 176.600 -0.448 0.000 1.009 186 K CA -0.033 56.029 56.287 -0.376 0.000 0.970 186 K CB 0.199 32.372 32.500 -0.545 0.000 0.934 186 K HN 0.386 nan 8.250 nan 0.000 0.479 187 E N 3.237 123.170 120.200 -0.445 0.000 2.115 187 E HA 0.123 4.506 4.350 0.056 0.000 0.282 187 E C -1.153 175.163 176.600 -0.473 0.000 0.987 187 E CA -0.429 55.770 56.400 -0.337 0.000 0.797 187 E CB 0.691 30.280 29.700 -0.185 0.000 1.086 187 E HN 0.380 nan 8.360 nan 0.000 0.397 188 Y N 1.190 121.307 120.300 -0.306 0.000 2.488 188 Y HA 0.152 4.737 4.550 0.058 0.000 0.325 188 Y C 0.891 176.761 175.900 -0.050 0.000 1.204 188 Y CA -1.000 56.955 58.100 -0.242 0.000 1.229 188 Y CB 0.676 38.826 38.460 -0.517 0.000 1.274 188 Y HN 0.411 nan 8.280 nan 0.000 0.493 189 N N 0.660 119.494 118.700 0.222 0.000 2.497 189 N HA 0.027 4.801 4.740 0.056 0.000 0.268 189 N C 0.443 176.127 175.510 0.290 0.000 1.171 189 N CA 0.089 53.253 53.050 0.190 0.000 0.948 189 N CB 1.418 39.997 38.487 0.153 0.000 1.069 189 N HN 0.609 nan 8.380 nan 0.000 0.460 190 V N 1.683 121.727 119.914 0.215 0.000 3.649 190 V HA 0.252 4.406 4.120 0.056 0.000 0.275 190 V C 0.890 177.034 176.094 0.082 0.000 1.281 190 V CA 0.419 62.828 62.300 0.181 0.000 1.143 190 V CB -0.539 31.356 31.823 0.120 0.000 0.892 190 V HN 0.459 nan 8.190 nan 0.000 0.441 191 R N 1.711 122.265 120.500 0.090 0.000 4.496 191 R HA 0.459 4.833 4.340 0.056 0.000 0.211 191 R C -0.180 176.158 176.300 0.064 0.000 1.738 191 R CA 0.132 56.269 56.100 0.061 0.000 1.528 191 R CB 0.391 30.729 30.300 0.063 0.000 1.414 191 R HN 0.661 nan 8.270 nan 0.000 0.812 192 V N -3.265 116.674 119.914 0.041 0.000 3.119 192 V HA 0.952 5.106 4.120 0.056 0.000 0.311 192 V C 0.252 176.348 176.094 0.003 0.000 1.259 192 V CA -0.742 61.576 62.300 0.030 0.000 1.067 192 V CB 1.360 33.203 31.823 0.034 0.000 1.123 192 V HN 0.494 nan 8.190 nan 0.000 0.463 193 A N 0.295 123.118 122.820 0.005 0.000 6.647 193 A HA 0.094 4.448 4.320 0.056 0.000 0.236 193 A C 0.184 177.793 177.584 0.042 0.000 2.220 193 A CA 0.630 52.683 52.037 0.026 0.000 0.695 193 A CB -2.327 16.695 19.000 0.036 0.000 0.942 193 A HN 2.210 nan 8.150 nan 0.000 0.371 194 S N -0.656 115.103 115.700 0.098 0.000 2.638 194 S HA 0.653 5.156 4.470 0.056 0.000 0.302 194 S C 0.347 175.020 174.600 0.122 0.000 1.096 194 S CA -0.235 58.018 58.200 0.088 0.000 0.953 194 S CB 1.543 64.785 63.200 0.070 0.000 1.107 194 S HN 0.993 nan 8.310 nan 0.000 0.503 195 R N 0.491 120.955 120.500 -0.060 0.000 2.566 195 R HA -0.051 4.322 4.340 0.056 0.000 0.273 195 R C -0.451 175.675 176.300 -0.289 0.000 0.981 195 R CA 1.113 57.033 56.100 -0.300 0.000 1.091 195 R CB -0.219 29.733 30.300 -0.580 0.000 0.924 195 R HN 0.824 nan 8.270 nan 0.000 0.411 196 Y N 1.256 121.556 120.300 0.000 0.000 3.724 196 Y HA -0.297 4.285 4.550 0.055 0.000 0.385 196 Y C 0.401 176.059 175.900 -0.403 0.000 1.290 196 Y CA 1.310 59.277 58.100 -0.222 0.000 1.965 196 Y CB -1.943 36.247 38.460 -0.449 0.000 0.866 196 Y HN 0.664 nan 8.280 nan 0.000 0.436 197 F N 0.423 120.569 119.950 0.327 0.000 2.688 197 F HA 0.324 4.883 4.527 0.054 0.000 0.310 197 F C 0.807 176.782 175.800 0.291 0.000 1.098 197 F CA -0.751 57.440 58.000 0.318 0.000 1.228 197 F CB 0.392 39.513 39.000 0.201 0.000 1.042 197 F HN -0.284 nan 8.300 nan 0.000 0.557 198 K N 1.295 121.853 120.400 0.263 0.000 2.368 198 K HA 0.361 4.715 4.320 0.056 0.000 0.282 198 K C 0.799 177.312 176.600 -0.144 0.000 1.035 198 K CA -0.229 56.096 56.287 0.064 0.000 0.973 198 K CB 0.678 33.166 32.500 -0.021 0.000 0.957 198 K HN 0.211 nan 8.250 nan 0.000 0.474 199 G N 3.210 111.804 108.800 -0.343 0.000 2.539 199 G HA2 0.093 4.087 3.960 0.056 0.000 0.258 199 G HA3 0.093 4.087 3.960 0.056 0.000 0.258 199 G C -1.782 172.676 174.900 -0.737 0.000 1.202 199 G CA -1.360 43.173 45.100 -0.946 0.000 0.851 199 G HN 0.364 nan 8.290 nan 0.000 0.556 200 P HA -0.134 nan 4.420 nan 0.000 0.218 200 P C 1.877 179.094 177.300 -0.138 0.000 1.148 200 P CA 1.396 64.236 63.100 -0.434 0.000 0.822 200 P CB 0.227 31.669 31.700 -0.430 0.000 0.784 201 E N 0.268 120.382 120.200 -0.143 0.000 2.118 201 E HA -0.170 4.214 4.350 0.056 0.000 0.195 201 E C 1.899 178.455 176.600 -0.074 0.000 0.992 201 E CA 1.274 57.655 56.400 -0.031 0.000 0.804 201 E CB -1.369 28.242 29.700 -0.148 0.000 0.741 201 E HN 0.301 nan 8.360 nan 0.000 0.458 202 L N 0.405 121.527 121.223 -0.169 0.000 2.109 202 L HA -0.046 4.327 4.340 0.056 0.000 0.207 202 L C 2.770 179.606 176.870 -0.057 0.000 1.086 202 L CA 0.708 55.476 54.840 -0.119 0.000 0.760 202 L CB -0.451 41.501 42.059 -0.179 0.000 0.910 202 L HN 0.048 nan 8.230 nan 0.000 0.437 203 L N -0.022 121.154 121.223 -0.079 0.000 2.376 203 L HA -0.072 4.302 4.340 0.056 0.000 0.219 203 L C 1.880 178.755 176.870 0.009 0.000 1.133 203 L CA 0.482 55.304 54.840 -0.030 0.000 0.816 203 L CB -0.307 41.715 42.059 -0.061 0.000 0.933 203 L HN 0.271 nan 8.230 nan 0.000 0.449 204 V N -5.591 114.330 119.914 0.012 0.000 3.427 204 V HA 0.240 4.393 4.120 0.056 0.000 0.305 204 V C 0.110 176.209 176.094 0.009 0.000 1.412 204 V CA -0.350 61.961 62.300 0.017 0.000 1.086 204 V CB 0.003 31.847 31.823 0.035 0.000 0.964 204 V HN 0.349 nan 8.190 nan 0.000 0.439 205 D N 0.378 120.789 120.400 0.019 0.000 2.907 205 D HA -0.186 4.488 4.640 0.056 0.000 0.226 205 D C -0.027 176.289 176.300 0.025 0.000 1.141 205 D CA 1.142 55.160 54.000 0.029 0.000 0.779 205 D CB -1.027 39.788 40.800 0.025 0.000 1.095 205 D HN 0.643 nan 8.370 nan 0.000 0.430 206 L N 0.859 122.094 121.223 0.019 0.000 2.295 206 L HA 0.125 4.499 4.340 0.056 0.000 0.288 206 L C 1.559 178.482 176.870 0.089 0.000 1.079 206 L CA -0.194 54.644 54.840 -0.003 0.000 0.830 206 L CB 0.509 42.514 42.059 -0.090 0.000 1.200 206 L HN -0.056 nan 8.230 nan 0.000 0.438 207 Q N 1.433 121.269 119.800 0.060 0.000 2.269 207 Q HA -0.059 4.315 4.340 0.056 0.000 0.201 207 Q C 0.041 175.993 176.000 -0.081 0.000 0.946 207 Q CA 0.872 56.705 55.803 0.050 0.000 0.877 207 Q CB 0.212 28.948 28.738 -0.003 0.000 0.963 207 Q HN 0.790 nan 8.270 nan 0.000 0.472 208 D N 0.549 120.920 120.400 -0.047 0.000 2.994 208 D HA -0.030 4.644 4.640 0.056 0.000 0.240 208 D C -0.121 176.169 176.300 -0.017 0.000 1.195 208 D CA -0.307 53.672 54.000 -0.035 0.000 0.957 208 D CB -0.798 40.007 40.800 0.008 0.000 1.105 208 D HN 0.178 nan 8.370 nan 0.000 0.477 209 Y N -0.041 120.253 120.300 -0.011 0.000 2.344 209 Y HA 0.530 5.113 4.550 0.054 0.000 0.330 209 Y C 0.293 176.126 175.900 -0.112 0.000 1.330 209 Y CA -1.106 56.868 58.100 -0.211 0.000 1.479 209 Y CB 0.352 38.649 38.460 -0.273 0.000 1.428 209 Y HN 0.105 nan 8.280 nan 0.000 0.544 210 D N -2.895 117.542 120.400 0.060 0.000 3.158 210 D HA 0.182 4.856 4.640 0.056 0.000 0.314 210 D C 0.209 176.322 176.300 -0.311 0.000 1.308 210 D CA -0.726 53.090 54.000 -0.308 0.000 1.001 210 D CB 0.005 40.430 40.800 -0.625 0.000 1.389 210 D HN 0.353 nan 8.370 nan 0.000 0.595 211 Y N 0.337 120.409 120.300 -0.380 0.000 2.298 211 Y HA -0.133 4.455 4.550 0.063 0.000 0.287 211 Y C 2.643 178.342 175.900 -0.335 0.000 1.164 211 Y CA 1.505 59.275 58.100 -0.551 0.000 1.229 211 Y CB -1.074 36.802 38.460 -0.973 0.000 0.977 211 Y HN 0.411 nan 8.280 nan 0.000 0.538 212 S N -0.089 115.599 115.700 -0.020 0.000 2.440 212 S HA -0.212 4.291 4.470 0.056 0.000 0.238 212 S C 1.946 176.603 174.600 0.095 0.000 1.010 212 S CA 1.142 59.388 58.200 0.076 0.000 0.972 212 S CB -0.868 62.421 63.200 0.148 0.000 0.774 212 S HN 0.435 nan 8.310 nan 0.000 0.501 213 L N 2.563 123.799 121.223 0.021 0.000 2.046 213 L HA -0.092 4.281 4.340 0.056 0.000 0.208 213 L C 1.600 178.526 176.870 0.093 0.000 1.077 213 L CA 2.054 56.881 54.840 -0.020 0.000 0.747 213 L CB -0.868 41.058 42.059 -0.222 0.000 0.896 213 L HN 0.095 nan 8.230 nan 0.000 0.432 214 D N -0.764 119.709 120.400 0.122 0.000 2.218 214 D HA -0.157 4.516 4.640 0.056 0.000 0.204 214 D C 2.129 178.520 176.300 0.151 0.000 0.976 214 D CA 1.111 55.207 54.000 0.160 0.000 0.853 214 D CB -0.082 40.885 40.800 0.278 0.000 0.939 214 D HN 0.359 nan 8.370 nan 0.000 0.481 215 M N -0.715 118.984 119.600 0.165 0.000 2.319 215 M HA -0.083 4.431 4.480 0.056 0.000 0.265 215 M C 2.027 178.380 176.300 0.088 0.000 1.068 215 M CA 0.547 55.912 55.300 0.107 0.000 1.118 215 M CB -0.912 31.750 32.600 0.104 0.000 1.395 215 M HN 0.305 nan 8.290 nan 0.000 0.435 216 W N 1.168 122.471 121.300 0.004 0.000 2.407 216 W HA -0.099 4.593 4.660 0.054 0.000 0.305 216 W C 1.912 178.472 176.519 0.067 0.000 1.196 216 W CA 1.469 58.819 57.345 0.009 0.000 1.311 216 W CB -0.432 29.025 29.460 -0.005 0.000 1.135 216 W HN 0.176 nan 8.180 nan 0.000 0.514 217 S N 1.710 117.598 115.700 0.312 0.000 2.359 217 S HA -0.262 4.242 4.470 0.056 0.000 0.224 217 S C 1.782 176.465 174.600 0.138 0.000 1.035 217 S CA 1.790 60.169 58.200 0.299 0.000 1.018 217 S CB -0.990 62.343 63.200 0.221 0.000 0.876 217 S HN 0.299 nan 8.310 nan 0.000 0.448 218 L N 2.139 123.382 121.223 0.032 0.000 2.042 218 L HA -0.034 4.339 4.340 0.056 0.000 0.210 218 L C 2.243 179.075 176.870 -0.064 0.000 1.076 218 L CA 2.163 56.989 54.840 -0.023 0.000 0.749 218 L CB -1.318 40.715 42.059 -0.043 0.000 0.893 218 L HN 0.300 nan 8.230 nan 0.000 0.432 219 G N -1.372 107.311 108.800 -0.194 0.000 2.422 219 G HA2 -0.269 3.725 3.960 0.056 0.000 0.218 219 G HA3 -0.269 3.725 3.960 0.056 0.000 0.218 219 G C 1.581 176.302 174.900 -0.298 0.000 1.146 219 G CA 0.986 45.885 45.100 -0.336 0.000 0.769 219 G HN 0.551 nan 8.290 nan 0.000 0.547 220 C N -0.022 119.139 119.300 -0.231 0.000 2.429 220 C HA 0.040 4.533 4.460 0.056 0.000 0.277 220 C C 2.781 177.805 174.990 0.057 0.000 1.262 220 C CA 1.164 60.132 59.018 -0.083 0.000 1.733 220 C CB -0.812 27.005 27.740 0.128 0.000 2.010 220 C HN 0.551 nan 8.230 nan 0.000 0.483 221 M N -0.427 119.304 119.600 0.219 0.000 2.086 221 M HA -0.150 4.363 4.480 0.056 0.000 0.261 221 M C 2.050 178.402 176.300 0.087 0.000 1.067 221 M CA 1.998 57.440 55.300 0.236 0.000 1.116 221 M CB -0.409 32.271 32.600 0.134 0.000 1.348 221 M HN 0.401 nan 8.290 nan 0.000 0.407 222 F N 0.812 120.674 119.950 -0.147 0.000 2.126 222 F HA -0.167 4.405 4.527 0.074 0.000 0.299 222 F C 2.221 177.812 175.800 -0.348 0.000 1.096 222 F CA 1.579 59.442 58.000 -0.228 0.000 1.255 222 F CB -0.810 38.027 39.000 -0.272 0.000 0.997 222 F HN 0.188 nan 8.300 nan 0.000 0.479 223 A N 0.214 122.721 122.820 -0.523 0.000 1.877 223 A HA -0.070 4.284 4.320 0.056 0.000 0.216 223 A C 2.548 179.854 177.584 -0.464 0.000 1.186 223 A CA 1.754 53.307 52.037 -0.805 0.000 0.620 223 A CB -1.803 16.383 19.000 -1.356 0.000 0.822 223 A HN 0.500 nan 8.150 nan 0.000 0.443 224 G N -0.689 107.986 108.800 -0.208 0.000 2.440 224 G HA2 -0.232 3.762 3.960 0.056 0.000 0.218 224 G HA3 -0.232 3.762 3.960 0.056 0.000 0.218 224 G C 1.652 176.541 174.900 -0.017 0.000 1.154 224 G CA 1.272 46.386 45.100 0.024 0.000 0.767 224 G HN 0.482 nan 8.290 nan 0.000 0.552 225 M N 0.494 120.015 119.600 -0.132 0.000 2.064 225 M HA 0.035 4.549 4.480 0.056 0.000 0.260 225 M C 2.680 178.792 176.300 -0.312 0.000 1.073 225 M CA 1.652 56.843 55.300 -0.181 0.000 1.124 225 M CB -0.492 31.953 32.600 -0.257 0.000 1.326 225 M HN 0.436 nan 8.290 nan 0.000 0.410 226 I N -2.705 117.491 120.570 -0.624 0.000 2.394 226 I HA -0.164 4.039 4.170 0.056 0.000 0.251 226 I C 1.477 177.251 176.117 -0.573 0.000 1.136 226 I CA 1.501 62.369 61.300 -0.721 0.000 1.425 226 I CB -0.506 36.804 38.000 -1.150 0.000 1.079 226 I HN 0.053 nan 8.210 nan 0.000 0.425 227 F N 1.683 121.482 119.950 -0.252 0.000 2.776 227 F HA 0.325 4.887 4.527 0.057 0.000 0.300 227 F C 0.840 176.629 175.800 -0.018 0.000 1.116 227 F CA -0.259 57.689 58.000 -0.086 0.000 1.375 227 F CB -0.131 38.864 39.000 -0.009 0.000 1.109 227 F HN 0.025 nan 8.300 nan 0.000 0.585 228 R N 0.814 121.373 120.500 0.099 0.000 3.423 228 R HA -0.229 4.145 4.340 0.056 0.000 0.271 228 R C -0.087 176.272 176.300 0.098 0.000 1.093 228 R CA 0.432 56.588 56.100 0.093 0.000 0.730 228 R CB -2.078 28.281 30.300 0.098 0.000 1.190 228 R HN 0.362 nan 8.270 nan 0.000 0.437 229 K N 1.083 121.553 120.400 0.117 0.000 2.604 229 K HA 0.183 4.536 4.320 0.056 0.000 0.247 229 K C -0.820 175.798 176.600 0.031 0.000 0.956 229 K CA -0.437 55.880 56.287 0.051 0.000 0.896 229 K CB 1.250 33.774 32.500 0.039 0.000 1.131 229 K HN -0.081 nan 8.250 nan 0.000 0.440 230 E N 5.629 125.818 120.200 -0.018 0.000 2.114 230 E HA 0.341 4.725 4.350 0.056 0.000 0.266 230 E C -2.269 174.237 176.600 -0.157 0.000 0.896 230 E CA -1.878 54.519 56.400 -0.006 0.000 0.750 230 E CB 1.526 31.271 29.700 0.075 0.000 1.121 230 E HN 0.565 nan 8.360 nan 0.000 0.413 231 P HA 0.212 nan 4.420 nan 0.000 0.280 231 P C 0.640 177.823 177.300 -0.195 0.000 1.272 231 P CA -0.529 62.430 63.100 -0.234 0.000 0.819 231 P CB 0.855 32.189 31.700 -0.610 0.000 1.122 232 F N 0.243 119.997 119.950 -0.326 0.000 2.084 232 F HA 0.079 4.643 4.527 0.061 0.000 0.296 232 F C 0.731 176.212 175.800 -0.531 0.000 1.111 232 F CA 0.938 58.648 58.000 -0.484 0.000 1.224 232 F CB -0.268 38.337 39.000 -0.659 0.000 0.991 232 F HN 0.023 nan 8.300 nan 0.000 0.471 233 F N 0.571 120.450 119.950 -0.119 0.000 2.303 233 F HA 0.174 4.733 4.527 0.053 0.000 0.368 233 F C -0.658 175.136 175.800 -0.009 0.000 1.105 233 F CA -0.927 57.011 58.000 -0.104 0.000 1.153 233 F CB -0.285 38.749 39.000 0.056 0.000 1.362 233 F HN -0.127 nan 8.300 nan 0.000 0.511 234 Y N 3.331 123.591 120.300 -0.067 0.000 2.714 234 Y HA 0.601 5.184 4.550 0.055 0.000 0.333 234 Y C 0.250 176.148 175.900 -0.003 0.000 1.220 234 Y CA -1.109 56.950 58.100 -0.069 0.000 1.513 234 Y CB 0.047 38.398 38.460 -0.182 0.000 1.435 234 Y HN 0.533 nan 8.280 nan 0.000 0.489 235 G N 3.203 111.958 108.800 -0.076 0.000 2.489 235 G HA2 0.286 4.280 3.960 0.056 0.000 0.327 235 G HA3 0.286 4.280 3.960 0.056 0.000 0.327 235 G C -0.191 174.477 174.900 -0.387 0.000 1.189 235 G CA -0.481 44.420 45.100 -0.332 0.000 0.962 235 G HN 0.605 nan 8.290 nan 0.000 0.486 236 H N 0.165 119.133 119.070 -0.169 0.000 2.298 236 H HA 0.112 4.702 4.556 0.057 0.000 0.331 236 H C 0.629 175.879 175.328 -0.130 0.000 1.161 236 H CA 1.005 56.958 56.048 -0.157 0.000 1.711 236 H CB -0.388 29.297 29.762 -0.128 0.000 1.512 236 H HN 0.653 nan 8.280 nan 0.000 0.604 237 D N 0.419 120.851 120.400 0.053 0.000 2.433 237 D HA -0.019 4.655 4.640 0.056 0.000 0.255 237 D C 1.006 177.284 176.300 -0.037 0.000 1.226 237 D CA -0.467 53.516 54.000 -0.028 0.000 1.015 237 D CB 0.559 41.325 40.800 -0.057 0.000 1.091 237 D HN -0.052 nan 8.370 nan 0.000 0.527 238 N N -0.682 117.980 118.700 -0.063 0.000 2.149 238 N HA -0.173 4.600 4.740 0.056 0.000 0.188 238 N C 1.576 177.137 175.510 0.085 0.000 1.019 238 N CA 1.091 54.130 53.050 -0.018 0.000 0.857 238 N CB -0.519 37.951 38.487 -0.030 0.000 0.997 238 N HN 0.538 nan 8.380 nan 0.000 0.426 239 H N -0.463 118.595 119.070 -0.019 0.000 2.326 239 H HA -0.091 4.498 4.556 0.056 0.000 0.301 239 H C 1.414 176.733 175.328 -0.015 0.000 1.081 239 H CA 1.003 57.044 56.048 -0.012 0.000 1.334 239 H CB 0.111 29.872 29.762 -0.001 0.000 1.385 239 H HN 0.192 nan 8.280 nan 0.000 0.504 240 D N 0.352 120.822 120.400 0.117 0.000 2.144 240 D HA -0.171 4.502 4.640 0.056 0.000 0.199 240 D C 2.293 178.586 176.300 -0.011 0.000 0.984 240 D CA 0.887 54.908 54.000 0.035 0.000 0.834 240 D CB 0.017 40.820 40.800 0.005 0.000 0.955 240 D HN 0.140 nan 8.370 nan 0.000 0.465 241 Q N -0.164 119.628 119.800 -0.014 0.000 2.135 241 Q HA -0.103 4.271 4.340 0.056 0.000 0.204 241 Q C 1.970 177.946 176.000 -0.040 0.000 0.981 241 Q CA 1.067 56.855 55.803 -0.026 0.000 0.856 241 Q CB -0.626 28.095 28.738 -0.028 0.000 0.902 241 Q HN 0.413 nan 8.270 nan 0.000 0.425 242 L N -0.786 120.427 121.223 -0.017 0.000 2.093 242 L HA -0.051 4.323 4.340 0.056 0.000 0.208 242 L C 2.042 178.912 176.870 0.000 0.000 1.085 242 L CA 1.354 56.181 54.840 -0.022 0.000 0.755 242 L CB -0.637 41.423 42.059 0.003 0.000 0.904 242 L HN 0.125 nan 8.230 nan 0.000 0.435 243 V N -0.123 119.798 119.914 0.011 0.000 2.343 243 V HA -0.247 3.907 4.120 0.056 0.000 0.247 243 V C 2.666 178.747 176.094 -0.022 0.000 1.051 243 V CA 1.570 63.880 62.300 0.016 0.000 1.036 243 V CB -0.801 31.038 31.823 0.026 0.000 0.654 243 V HN 0.397 nan 8.190 nan 0.000 0.451 244 K N -0.115 120.273 120.400 -0.020 0.000 2.147 244 K HA -0.022 4.332 4.320 0.056 0.000 0.205 244 K C 1.964 178.600 176.600 0.059 0.000 1.049 244 K CA 1.379 57.676 56.287 0.017 0.000 0.936 244 K CB -0.432 32.103 32.500 0.058 0.000 0.722 244 K HN 0.451 nan 8.250 nan 0.000 0.446 245 I N 0.689 121.212 120.570 -0.078 0.000 2.286 245 I HA -0.202 4.001 4.170 0.056 0.000 0.245 245 I C 2.406 178.562 176.117 0.066 0.000 1.104 245 I CA 0.916 62.108 61.300 -0.181 0.000 1.397 245 I CB -0.382 37.441 38.000 -0.294 0.000 1.072 245 I HN 0.008 nan 8.210 nan 0.000 0.417 246 A N 0.856 123.744 122.820 0.114 0.000 1.940 246 A HA -0.209 4.144 4.320 0.056 0.000 0.219 246 A C 2.170 179.811 177.584 0.094 0.000 1.176 246 A CA 1.504 53.662 52.037 0.202 0.000 0.631 246 A CB -0.458 18.660 19.000 0.197 0.000 0.814 246 A HN 0.317 nan 8.150 nan 0.000 0.446 247 K N -0.531 119.804 120.400 -0.107 0.000 2.555 247 K HA 0.080 4.433 4.320 0.056 0.000 0.193 247 K C 1.086 177.674 176.600 -0.020 0.000 1.032 247 K CA 0.799 56.934 56.287 -0.253 0.000 1.004 247 K CB 0.038 32.290 32.500 -0.413 0.000 0.804 247 K HN 0.423 nan 8.250 nan 0.000 0.496 248 V N -0.413 119.553 119.914 0.086 0.000 2.948 248 V HA -0.059 4.095 4.120 0.056 0.000 0.234 248 V C 1.443 177.547 176.094 0.018 0.000 1.205 248 V CA 0.379 62.752 62.300 0.121 0.000 1.234 248 V CB 0.048 32.050 31.823 0.298 0.000 1.020 248 V HN 0.059 nan 8.190 nan 0.000 0.491 249 L N 0.989 122.252 121.223 0.066 0.000 2.418 249 L HA 0.487 4.861 4.340 0.056 0.000 0.218 249 L C 1.102 178.074 176.870 0.169 0.000 1.125 249 L CA 1.426 56.284 54.840 0.031 0.000 0.835 249 L CB -0.936 41.033 42.059 -0.150 0.000 0.953 249 L HN 0.544 nan 8.230 nan 0.000 0.454 250 G N -1.373 107.549 108.800 0.202 0.000 2.721 250 G HA2 -0.230 3.764 3.960 0.056 0.000 0.686 250 G HA3 -0.230 3.764 3.960 0.056 0.000 0.686 250 G C 0.666 175.719 174.900 0.255 0.000 1.236 250 G CA -0.050 45.174 45.100 0.206 0.000 0.786 250 G HN 0.177 nan 8.290 nan 0.000 0.616 251 T N -1.726 112.929 114.554 0.169 0.000 3.067 251 T HA 0.078 4.461 4.350 0.056 0.000 0.261 251 T C 1.504 176.215 174.700 0.018 0.000 1.110 251 T CA 1.730 63.880 62.100 0.082 0.000 1.113 251 T CB 0.068 68.969 68.868 0.056 0.000 0.917 251 T HN 0.449 nan 8.240 nan 0.000 0.499 252 D N 2.131 122.564 120.400 0.054 0.000 2.097 252 D HA 0.003 4.676 4.640 0.056 0.000 0.195 252 D C 2.443 178.763 176.300 0.032 0.000 0.989 252 D CA 1.536 55.559 54.000 0.037 0.000 0.827 252 D CB -0.923 39.909 40.800 0.054 0.000 0.966 252 D HN 0.534 nan 8.370 nan 0.000 0.456 253 G N 0.734 109.593 108.800 0.099 0.000 2.422 253 G HA2 -0.224 3.770 3.960 0.056 0.000 0.218 253 G HA3 -0.224 3.770 3.960 0.056 0.000 0.218 253 G C 1.594 176.370 174.900 -0.207 0.000 1.146 253 G CA 0.663 45.845 45.100 0.137 0.000 0.769 253 G HN 0.241 nan 8.290 nan 0.000 0.547 254 L N 1.086 121.950 121.223 -0.597 0.000 2.017 254 L HA 0.018 4.392 4.340 0.056 0.000 0.208 254 L C 2.309 179.049 176.870 -0.217 0.000 1.073 254 L CA 2.136 56.512 54.840 -0.774 0.000 0.745 254 L CB -0.964 40.737 42.059 -0.596 0.000 0.894 254 L HN 0.299 nan 8.230 nan 0.000 0.432 255 N N -0.550 118.076 118.700 -0.123 0.000 2.120 255 N HA -0.165 4.608 4.740 0.056 0.000 0.188 255 N C 1.860 177.356 175.510 -0.022 0.000 1.024 255 N CA 1.167 54.183 53.050 -0.056 0.000 0.852 255 N CB -0.307 38.157 38.487 -0.038 0.000 1.003 255 N HN 0.512 nan 8.380 nan 0.000 0.424 256 A N 0.658 123.480 122.820 0.003 0.000 1.902 256 A HA -0.217 4.136 4.320 0.056 0.000 0.217 256 A C 2.033 179.663 177.584 0.077 0.000 1.181 256 A CA 1.202 53.259 52.037 0.034 0.000 0.623 256 A CB -0.967 18.069 19.000 0.059 0.000 0.818 256 A HN 0.474 nan 8.150 nan 0.000 0.443 257 Y N 0.730 121.010 120.300 -0.034 0.000 2.097 257 Y HA -0.197 4.387 4.550 0.057 0.000 0.282 257 Y C 1.975 177.935 175.900 0.101 0.000 1.152 257 Y CA 1.863 59.997 58.100 0.056 0.000 1.136 257 Y CB -0.615 37.845 38.460 -0.001 0.000 0.975 257 Y HN 0.217 nan 8.280 nan 0.000 0.498 258 L N 0.242 121.411 121.223 -0.090 0.000 2.079 258 L HA -0.286 4.087 4.340 0.056 0.000 0.210 258 L C 2.276 179.081 176.870 -0.108 0.000 1.081 258 L CA 1.519 56.261 54.840 -0.165 0.000 0.752 258 L CB -0.725 41.279 42.059 -0.092 0.000 0.896 258 L HN 0.305 nan 8.230 nan 0.000 0.433 259 N N 0.306 118.961 118.700 -0.075 0.000 2.142 259 N HA -0.199 4.575 4.740 0.056 0.000 0.186 259 N C 1.809 177.250 175.510 -0.115 0.000 1.023 259 N CA 1.164 54.170 53.050 -0.073 0.000 0.852 259 N CB -0.161 38.294 38.487 -0.052 0.000 0.998 259 N HN 0.343 nan 8.380 nan 0.000 0.424 260 K N 0.232 120.532 120.400 -0.167 0.000 2.063 260 K HA -0.146 4.208 4.320 0.056 0.000 0.208 260 K C 0.640 176.950 176.600 -0.484 0.000 1.048 260 K CA 1.341 57.422 56.287 -0.343 0.000 0.928 260 K CB -0.069 32.156 32.500 -0.460 0.000 0.713 260 K HN 0.193 nan 8.250 nan 0.000 0.442 261 Y N 0.620 120.839 120.300 -0.134 0.000 2.571 261 Y HA 0.277 4.860 4.550 0.054 0.000 0.275 261 Y C -0.253 175.584 175.900 -0.107 0.000 1.179 261 Y CA -0.545 57.484 58.100 -0.119 0.000 1.242 261 Y CB 0.611 38.963 38.460 -0.180 0.000 1.126 261 Y HN -0.060 nan 8.280 nan 0.000 0.524 262 R N 0.992 121.480 120.500 -0.021 0.000 3.158 262 R HA -0.184 4.190 4.340 0.056 0.000 0.244 262 R C -0.968 175.322 176.300 -0.017 0.000 0.900 262 R CA 0.489 56.575 56.100 -0.023 0.000 0.618 262 R CB -2.446 27.844 30.300 -0.016 0.000 1.061 262 R HN 0.464 nan 8.270 nan 0.000 0.471 263 I N 0.116 120.662 120.570 -0.039 0.000 2.412 263 I HA 0.261 4.464 4.170 0.056 0.000 0.296 263 I C 0.679 176.766 176.117 -0.050 0.000 0.987 263 I CA -0.571 60.700 61.300 -0.049 0.000 1.180 263 I CB 2.048 39.993 38.000 -0.092 0.000 1.340 263 I HN 0.059 nan 8.210 nan 0.000 0.455 264 E N 6.739 126.916 120.200 -0.038 0.000 2.176 264 E HA 0.474 4.857 4.350 0.056 0.000 0.267 264 E C -1.250 175.329 176.600 -0.035 0.000 0.893 264 E CA -0.688 55.690 56.400 -0.036 0.000 0.761 264 E CB 1.534 31.217 29.700 -0.027 0.000 1.133 264 E HN 0.506 nan 8.360 nan 0.000 0.409 265 L N 3.006 124.203 121.223 -0.043 0.000 2.436 265 L HA 0.194 4.568 4.340 0.056 0.000 0.265 265 L C 0.328 177.167 176.870 -0.052 0.000 1.168 265 L CA -0.620 54.190 54.840 -0.051 0.000 0.815 265 L CB 0.511 42.531 42.059 -0.066 0.000 1.109 265 L HN 0.527 nan 8.230 nan 0.000 0.462 266 D N 2.498 122.862 120.400 -0.059 0.000 2.455 266 D HA 0.028 4.702 4.640 0.056 0.000 0.241 266 D C -1.421 174.838 176.300 -0.069 0.000 1.138 266 D CA -1.116 52.855 54.000 -0.048 0.000 0.877 266 D CB 1.149 41.932 40.800 -0.028 0.000 1.187 266 D HN 0.267 nan 8.370 nan 0.000 0.451 267 P HA -0.257 nan 4.420 nan 0.000 0.217 267 P C 1.491 178.760 177.300 -0.052 0.000 1.158 267 P CA 1.961 65.038 63.100 -0.039 0.000 0.887 267 P CB 0.119 31.806 31.700 -0.021 0.000 0.792 268 Q N -1.062 118.709 119.800 -0.049 0.000 2.084 268 Q HA -0.183 4.191 4.340 0.056 0.000 0.202 268 Q C 2.099 178.023 176.000 -0.126 0.000 0.978 268 Q CA 1.258 57.031 55.803 -0.049 0.000 0.844 268 Q CB -1.389 27.354 28.738 0.008 0.000 0.898 268 Q HN 0.174 nan 8.270 nan 0.000 0.426 269 L N 1.404 122.469 121.223 -0.263 0.000 2.017 269 L HA -0.155 4.219 4.340 0.056 0.000 0.208 269 L C 2.413 179.179 176.870 -0.174 0.000 1.073 269 L CA 2.303 56.913 54.840 -0.383 0.000 0.745 269 L CB -0.708 41.037 42.059 -0.524 0.000 0.894 269 L HN 0.388 nan 8.230 nan 0.000 0.432 270 E N -0.619 119.508 120.200 -0.121 0.000 2.118 270 E HA -0.265 4.118 4.350 0.056 0.000 0.195 270 E C 2.024 178.593 176.600 -0.053 0.000 0.992 270 E CA 1.237 57.593 56.400 -0.072 0.000 0.804 270 E CB -0.152 29.513 29.700 -0.059 0.000 0.741 270 E HN 0.635 nan 8.360 nan 0.000 0.458 271 A N 0.848 123.637 122.820 -0.051 0.000 1.898 271 A HA -0.127 4.227 4.320 0.056 0.000 0.216 271 A C 2.183 179.757 177.584 -0.017 0.000 1.181 271 A CA 1.005 53.023 52.037 -0.031 0.000 0.620 271 A CB -0.530 18.456 19.000 -0.024 0.000 0.819 271 A HN 0.299 nan 8.150 nan 0.000 0.442 272 L N -0.579 120.631 121.223 -0.021 0.000 2.056 272 L HA -0.139 4.235 4.340 0.056 0.000 0.207 272 L C 2.532 179.430 176.870 0.047 0.000 1.078 272 L CA 0.994 55.842 54.840 0.012 0.000 0.749 272 L CB -0.513 41.548 42.059 0.004 0.000 0.901 272 L HN 0.242 nan 8.230 nan 0.000 0.433 273 V N -0.217 119.714 119.914 0.028 0.000 2.332 273 V HA -0.150 4.004 4.120 0.056 0.000 0.248 273 V C 1.737 177.898 176.094 0.113 0.000 1.055 273 V CA 1.408 63.759 62.300 0.085 0.000 1.038 273 V CB -1.438 30.409 31.823 0.039 0.000 0.651 273 V HN 0.713 nan 8.190 nan 0.000 0.450 274 G N 0.154 108.956 108.800 0.004 0.000 2.566 274 G HA2 -0.316 3.678 3.960 0.056 0.000 0.280 274 G HA3 -0.316 3.678 3.960 0.056 0.000 0.280 274 G C 0.076 174.870 174.900 -0.176 0.000 1.225 274 G CA 0.567 45.608 45.100 -0.099 0.000 0.966 274 G HN 0.559 nan 8.290 nan 0.000 0.560 275 R N 1.067 121.333 120.500 -0.390 0.000 2.532 275 R HA 0.573 4.946 4.340 0.056 0.000 0.297 275 R C -1.215 174.740 176.300 -0.575 0.000 0.984 275 R CA -0.476 55.435 56.100 -0.316 0.000 0.884 275 R CB 0.880 31.074 30.300 -0.178 0.000 1.182 275 R HN 0.828 nan 8.270 nan 0.000 0.442 276 H N 0.438 119.519 119.070 0.018 0.000 2.930 276 H HA 0.268 4.858 4.556 0.056 0.000 0.371 276 H C -0.264 175.078 175.328 0.025 0.000 1.169 276 H CA -0.552 55.509 56.048 0.022 0.000 1.157 276 H CB 2.243 32.027 29.762 0.036 0.000 1.789 276 H HN 0.689 nan 8.280 nan 0.000 0.547 277 S N 1.519 117.301 115.700 0.137 0.000 2.652 277 S HA 0.365 4.868 4.470 0.056 0.000 0.270 277 S C 0.400 175.038 174.600 0.064 0.000 1.243 277 S CA -0.986 57.258 58.200 0.073 0.000 0.999 277 S CB 1.937 65.158 63.200 0.035 0.000 0.973 277 S HN 0.634 nan 8.310 nan 0.000 0.544 278 R N 0.789 121.308 120.500 0.031 0.000 2.389 278 R HA 0.216 4.590 4.340 0.056 0.000 0.295 278 R C -0.793 175.462 176.300 -0.075 0.000 1.075 278 R CA -0.381 55.712 56.100 -0.013 0.000 1.005 278 R CB 0.317 30.608 30.300 -0.015 0.000 0.987 278 R HN 0.495 nan 8.270 nan 0.000 0.452 279 K N 5.968 126.290 120.400 -0.130 0.000 2.281 279 K HA 0.313 4.667 4.320 0.056 0.000 0.272 279 K C -2.408 174.022 176.600 -0.283 0.000 1.048 279 K CA -2.411 53.765 56.287 -0.185 0.000 0.898 279 K CB 1.458 33.844 32.500 -0.190 0.000 1.128 279 K HN 0.526 nan 8.250 nan 0.000 0.460 280 P HA -0.064 nan 4.420 nan 0.000 0.266 280 P C 0.294 177.512 177.300 -0.138 0.000 1.186 280 P CA 0.126 63.108 63.100 -0.197 0.000 0.767 280 P CB 0.360 32.015 31.700 -0.074 0.000 0.820 281 W N 1.605 123.011 121.300 0.177 0.000 2.392 281 W HA -0.106 4.591 4.660 0.062 0.000 0.279 281 W C 1.801 178.496 176.519 0.292 0.000 1.225 281 W CA 0.206 57.739 57.345 0.315 0.000 1.233 281 W CB -0.732 28.909 29.460 0.303 0.000 1.122 281 W HN 0.334 nan 8.180 nan 0.000 0.561 282 L N 0.551 121.981 121.223 0.346 0.000 2.362 282 L HA -0.139 4.235 4.340 0.056 0.000 0.219 282 L C 2.176 179.090 176.870 0.073 0.000 1.134 282 L CA 0.711 55.694 54.840 0.238 0.000 0.807 282 L CB -0.622 41.531 42.059 0.156 0.000 0.927 282 L HN -0.113 nan 8.230 nan 0.000 0.447 283 K N -0.003 120.325 120.400 -0.120 0.000 2.362 283 K HA -0.071 4.283 4.320 0.056 0.000 0.200 283 K C 1.366 177.687 176.600 -0.466 0.000 1.046 283 K CA 1.153 57.230 56.287 -0.349 0.000 0.952 283 K CB -0.206 31.952 32.500 -0.569 0.000 0.753 283 K HN 0.281 nan 8.250 nan 0.000 0.466 284 F N 0.126 120.010 119.950 -0.109 0.000 2.727 284 F HA 0.239 4.800 4.527 0.056 0.000 0.302 284 F C 1.158 176.954 175.800 -0.006 0.000 1.097 284 F CA -0.370 57.485 58.000 -0.242 0.000 1.330 284 F CB -0.169 38.348 39.000 -0.805 0.000 1.084 284 F HN -0.083 nan 8.300 nan 0.000 0.578 285 M N 2.062 121.814 119.600 0.254 0.000 2.250 285 M HA 0.284 4.797 4.480 0.056 0.000 0.344 285 M C -0.730 175.669 176.300 0.164 0.000 1.150 285 M CA -0.047 55.424 55.300 0.286 0.000 1.147 285 M CB 0.622 33.365 32.600 0.238 0.000 1.498 285 M HN 0.291 nan 8.290 nan 0.000 0.461 286 N N 2.699 121.496 118.700 0.161 0.000 2.961 286 N HA 0.411 5.185 4.740 0.056 0.000 0.245 286 N C -0.422 175.151 175.510 0.105 0.000 1.404 286 N CA -0.281 52.833 53.050 0.107 0.000 0.880 286 N CB 0.742 39.284 38.487 0.093 0.000 1.461 286 N HN 0.597 nan 8.380 nan 0.000 0.510 287 A N -0.320 122.545 122.820 0.074 0.000 2.148 287 A HA -0.208 4.146 4.320 0.056 0.000 0.222 287 A C 0.755 178.383 177.584 0.074 0.000 1.161 287 A CA 2.110 54.185 52.037 0.063 0.000 0.662 287 A CB -1.004 18.017 19.000 0.036 0.000 0.799 287 A HN 0.770 nan 8.150 nan 0.000 0.466 288 D N -0.507 119.948 120.400 0.092 0.000 2.213 288 D HA -0.059 4.615 4.640 0.056 0.000 0.205 288 D C 1.423 177.838 176.300 0.193 0.000 0.961 288 D CA 1.323 55.385 54.000 0.103 0.000 0.853 288 D CB -0.161 40.691 40.800 0.086 0.000 0.967 288 D HN 0.762 nan 8.370 nan 0.000 0.496 289 N N -0.326 118.490 118.700 0.193 0.000 2.181 289 N HA -0.050 4.723 4.740 0.056 0.000 0.207 289 N C 1.269 176.861 175.510 0.137 0.000 1.182 289 N CA -0.011 53.139 53.050 0.168 0.000 0.893 289 N CB -0.376 38.188 38.487 0.129 0.000 1.032 289 N HN 0.063 nan 8.380 nan 0.000 0.513 290 Q N 1.211 121.121 119.800 0.185 0.000 2.197 290 Q HA -0.278 4.096 4.340 0.056 0.000 0.211 290 Q C 0.979 177.056 176.000 0.128 0.000 0.993 290 Q CA 1.876 57.762 55.803 0.138 0.000 0.883 290 Q CB -0.420 28.392 28.738 0.124 0.000 0.916 290 Q HN 0.774 nan 8.270 nan 0.000 0.418 291 H N -0.882 118.193 119.070 0.009 0.000 2.572 291 H HA 0.051 4.642 4.556 0.058 0.000 0.278 291 H C 0.848 176.170 175.328 -0.011 0.000 1.050 291 H CA 0.522 56.572 56.048 0.003 0.000 1.168 291 H CB -0.114 29.652 29.762 0.008 0.000 1.316 291 H HN 0.404 nan 8.280 nan 0.000 0.610 292 L N -0.412 120.618 121.223 -0.321 0.000 3.284 292 L HA 0.154 4.528 4.340 0.056 0.000 0.294 292 L C 0.604 177.314 176.870 -0.266 0.000 1.183 292 L CA -0.014 54.611 54.840 -0.358 0.000 1.056 292 L CB 1.026 42.777 42.059 -0.513 0.000 1.513 292 L HN -0.064 nan 8.230 nan 0.000 0.601 293 V N 1.402 121.200 119.914 -0.194 0.000 3.067 293 V HA 0.073 4.227 4.120 0.056 0.000 0.388 293 V C 1.054 177.104 176.094 -0.073 0.000 1.330 293 V CA -0.175 62.012 62.300 -0.189 0.000 1.501 293 V CB -0.870 30.912 31.823 -0.068 0.000 1.382 293 V HN 0.387 nan 8.190 nan 0.000 0.532 294 S N 1.123 116.794 115.700 -0.049 0.000 2.576 294 S HA 0.202 4.706 4.470 0.056 0.000 0.272 294 S C -1.451 173.162 174.600 0.021 0.000 1.352 294 S CA -0.748 57.459 58.200 0.013 0.000 1.021 294 S CB 0.762 63.992 63.200 0.050 0.000 0.887 294 S HN 0.270 nan 8.310 nan 0.000 0.542 295 P HA -0.086 nan 4.420 nan 0.000 0.219 295 P C 1.378 178.722 177.300 0.073 0.000 1.146 295 P CA 0.983 64.120 63.100 0.061 0.000 0.808 295 P CB 0.093 31.833 31.700 0.067 0.000 0.779 296 E N -0.541 119.722 120.200 0.105 0.000 2.072 296 E HA -0.099 4.284 4.350 0.056 0.000 0.190 296 E C 2.085 178.700 176.600 0.025 0.000 0.982 296 E CA 1.289 57.797 56.400 0.181 0.000 0.803 296 E CB -0.844 29.013 29.700 0.263 0.000 0.755 296 E HN 0.141 nan 8.360 nan 0.000 0.453 297 A N 1.744 124.536 122.820 -0.047 0.000 1.883 297 A HA -0.172 4.182 4.320 0.056 0.000 0.217 297 A C 2.207 179.642 177.584 -0.249 0.000 1.186 297 A CA 1.178 53.011 52.037 -0.342 0.000 0.624 297 A CB -0.488 18.379 19.000 -0.220 0.000 0.822 297 A HN 0.130 nan 8.150 nan 0.000 0.444 298 I N 0.185 120.648 120.570 -0.179 0.000 2.226 298 I HA -0.207 3.996 4.170 0.056 0.000 0.245 298 I C 2.162 178.174 176.117 -0.175 0.000 1.100 298 I CA 2.152 63.342 61.300 -0.184 0.000 1.374 298 I CB -1.451 36.552 38.000 0.006 0.000 1.057 298 I HN 0.451 nan 8.210 nan 0.000 0.413 299 D N 0.617 120.988 120.400 -0.047 0.000 2.097 299 D HA -0.271 4.403 4.640 0.056 0.000 0.195 299 D C 2.188 178.441 176.300 -0.078 0.000 0.989 299 D CA 1.123 55.142 54.000 0.032 0.000 0.827 299 D CB -0.128 40.791 40.800 0.199 0.000 0.966 299 D HN 0.176 nan 8.370 nan 0.000 0.456 300 F N 0.718 120.366 119.950 -0.504 0.000 2.102 300 F HA -0.103 4.452 4.527 0.047 0.000 0.298 300 F C 1.924 177.408 175.800 -0.527 0.000 1.105 300 F CA 1.066 58.594 58.000 -0.786 0.000 1.239 300 F CB -0.901 37.362 39.000 -1.229 0.000 0.991 300 F HN 0.110 nan 8.300 nan 0.000 0.474 301 L N 0.982 121.827 121.223 -0.630 0.000 2.012 301 L HA -0.227 4.147 4.340 0.056 0.000 0.210 301 L C 2.034 178.460 176.870 -0.740 0.000 1.073 301 L CA 2.589 56.989 54.840 -0.733 0.000 0.748 301 L CB -1.454 40.163 42.059 -0.737 0.000 0.891 301 L HN 0.285 nan 8.230 nan 0.000 0.431 302 D N -0.678 119.355 120.400 -0.612 0.000 2.182 302 D HA -0.228 4.445 4.640 0.056 0.000 0.201 302 D C 1.904 178.148 176.300 -0.093 0.000 0.986 302 D CA 1.439 55.305 54.000 -0.224 0.000 0.847 302 D CB -0.010 40.839 40.800 0.082 0.000 0.942 302 D HN 0.415 nan 8.370 nan 0.000 0.467 303 K N -0.718 119.579 120.400 -0.173 0.000 2.459 303 K HA 0.093 4.447 4.320 0.056 0.000 0.193 303 K C 1.615 178.116 176.600 -0.164 0.000 1.030 303 K CA 0.143 56.374 56.287 -0.093 0.000 1.026 303 K CB 0.444 32.933 32.500 -0.019 0.000 0.809 303 K HN 0.278 nan 8.250 nan 0.000 0.504 304 L N 0.087 121.109 121.223 -0.335 0.000 2.269 304 L HA 0.096 4.470 4.340 0.056 0.000 0.200 304 L C 0.828 177.575 176.870 -0.205 0.000 1.069 304 L CA 0.206 54.847 54.840 -0.333 0.000 0.804 304 L CB 0.113 41.815 42.059 -0.595 0.000 0.987 304 L HN 0.068 nan 8.230 nan 0.000 0.468 305 L N 2.670 123.725 121.223 -0.280 0.000 2.384 305 L HA 0.175 4.549 4.340 0.056 0.000 0.258 305 L C -0.372 176.577 176.870 0.131 0.000 1.266 305 L CA -0.032 54.664 54.840 -0.240 0.000 1.162 305 L CB -0.492 41.375 42.059 -0.319 0.000 1.375 305 L HN 0.160 nan 8.230 nan 0.000 0.420 306 R N 0.812 121.460 120.500 0.246 0.000 2.599 306 R HA 0.224 4.598 4.340 0.056 0.000 0.295 306 R C 0.233 176.630 176.300 0.161 0.000 0.963 306 R CA -0.780 55.432 56.100 0.186 0.000 0.883 306 R CB 1.420 31.805 30.300 0.140 0.000 1.171 306 R HN 0.177 nan 8.270 nan 0.000 0.450 307 Y N 0.467 120.776 120.300 0.014 0.000 2.053 307 Y HA -0.233 4.351 4.550 0.057 0.000 0.277 307 Y C 1.186 176.676 175.900 -0.682 0.000 1.159 307 Y CA 1.629 59.466 58.100 -0.439 0.000 1.125 307 Y CB -0.113 38.053 38.460 -0.490 0.000 0.969 307 Y HN 0.476 nan 8.280 nan 0.000 0.492 308 D N 0.504 120.813 120.400 -0.151 0.000 2.368 308 D HA -0.085 4.589 4.640 0.056 0.000 0.268 308 D C 1.372 177.695 176.300 0.039 0.000 1.298 308 D CA 0.182 54.218 54.000 0.060 0.000 0.938 308 D CB 0.017 40.962 40.800 0.242 0.000 1.101 308 D HN 0.481 nan 8.370 nan 0.000 0.509 309 H N 2.923 122.051 119.070 0.097 0.000 2.422 309 H HA -0.157 4.432 4.556 0.055 0.000 0.298 309 H C 0.907 176.307 175.328 0.120 0.000 1.098 309 H CA 0.989 57.087 56.048 0.084 0.000 1.315 309 H CB -0.049 29.740 29.762 0.045 0.000 1.382 309 H HN 0.544 nan 8.280 nan 0.000 0.523 310 Q N 0.600 120.238 119.800 -0.270 0.000 2.364 310 Q HA -0.066 4.308 4.340 0.056 0.000 0.207 310 Q C 1.738 177.755 176.000 0.028 0.000 0.970 310 Q CA 0.906 56.670 55.803 -0.064 0.000 0.888 310 Q CB 0.152 28.860 28.738 -0.051 0.000 0.951 310 Q HN 0.692 nan 8.270 nan 0.000 0.469 311 E N 0.379 120.607 120.200 0.047 0.000 2.230 311 E HA -0.008 4.375 4.350 0.056 0.000 0.192 311 E C 0.082 176.726 176.600 0.073 0.000 0.987 311 E CA -0.088 56.353 56.400 0.069 0.000 0.841 311 E CB 0.335 30.088 29.700 0.089 0.000 0.783 311 E HN 0.215 nan 8.360 nan 0.000 0.481 312 R N 1.031 121.581 120.500 0.083 0.000 2.734 312 R HA 0.110 4.484 4.340 0.056 0.000 0.266 312 R C 0.158 176.495 176.300 0.061 0.000 1.044 312 R CA -0.141 56.003 56.100 0.073 0.000 1.128 312 R CB 0.437 30.798 30.300 0.102 0.000 1.010 312 R HN 0.044 nan 8.270 nan 0.000 0.461 313 L N 1.688 122.938 121.223 0.044 0.000 2.461 313 L HA 0.051 4.425 4.340 0.056 0.000 0.272 313 L C 1.136 178.050 176.870 0.075 0.000 1.197 313 L CA 0.011 54.893 54.840 0.069 0.000 0.836 313 L CB 0.426 42.544 42.059 0.097 0.000 1.105 313 L HN 0.779 nan 8.230 nan 0.000 0.477 314 T N -0.767 113.831 114.554 0.073 0.000 2.816 314 T HA 0.374 4.758 4.350 0.056 0.000 0.282 314 T C 1.102 175.861 174.700 0.098 0.000 0.993 314 T CA -0.240 61.904 62.100 0.073 0.000 0.994 314 T CB 1.544 70.420 68.868 0.012 0.000 1.025 314 T HN 0.635 nan 8.240 nan 0.000 0.529 315 A N 0.630 123.529 122.820 0.132 0.000 1.902 315 A HA 0.008 4.362 4.320 0.056 0.000 0.217 315 A C 2.153 179.753 177.584 0.027 0.000 1.181 315 A CA 1.496 53.580 52.037 0.079 0.000 0.623 315 A CB -1.060 17.980 19.000 0.065 0.000 0.818 315 A HN 0.804 nan 8.150 nan 0.000 0.443 316 L N 0.157 121.407 121.223 0.045 0.000 2.017 316 L HA -0.179 4.194 4.340 0.056 0.000 0.208 316 L C 2.267 179.158 176.870 0.035 0.000 1.073 316 L CA 2.474 57.328 54.840 0.023 0.000 0.745 316 L CB -0.690 41.384 42.059 0.025 0.000 0.894 316 L HN 0.536 nan 8.230 nan 0.000 0.432 317 E N -0.571 119.663 120.200 0.057 0.000 2.051 317 E HA -0.246 4.137 4.350 0.056 0.000 0.192 317 E C 2.184 178.881 176.600 0.162 0.000 0.991 317 E CA 1.164 57.621 56.400 0.096 0.000 0.799 317 E CB -0.387 29.372 29.700 0.098 0.000 0.748 317 E HN 0.644 nan 8.360 nan 0.000 0.449 318 A N 1.343 124.276 122.820 0.189 0.000 1.917 318 A HA -0.257 4.097 4.320 0.056 0.000 0.219 318 A C 2.189 179.862 177.584 0.148 0.000 1.182 318 A CA 1.839 54.067 52.037 0.319 0.000 0.633 318 A CB -0.615 18.594 19.000 0.347 0.000 0.819 318 A HN 0.178 nan 8.150 nan 0.000 0.448 319 M N -0.241 119.342 119.600 -0.028 0.000 2.202 319 M HA -0.127 4.386 4.480 0.056 0.000 0.262 319 M C 2.067 178.475 176.300 0.180 0.000 1.063 319 M CA 1.867 57.112 55.300 -0.091 0.000 1.097 319 M CB -0.515 31.970 32.600 -0.191 0.000 1.382 319 M HN 0.704 nan 8.290 nan 0.000 0.413 320 T N -3.573 111.080 114.554 0.166 0.000 3.129 320 T HA -0.014 4.369 4.350 0.056 0.000 0.251 320 T C 0.696 175.502 174.700 0.177 0.000 1.117 320 T CA -0.161 62.032 62.100 0.155 0.000 1.034 320 T CB -0.461 68.463 68.868 0.093 0.000 0.968 320 T HN 0.315 nan 8.240 nan 0.000 0.526 321 H N 2.852 122.026 119.070 0.174 0.000 3.001 321 H HA 0.099 4.680 4.556 0.041 0.000 0.334 321 H C -1.821 173.548 175.328 0.069 0.000 1.034 321 H CA -1.368 54.753 56.048 0.121 0.000 1.420 321 H CB 1.396 31.212 29.762 0.089 0.000 1.405 321 H HN -0.010 nan 8.280 nan 0.000 0.593 322 P HA -0.197 nan 4.420 nan 0.000 0.220 322 P C 1.083 178.403 177.300 0.033 0.000 1.144 322 P CA 1.152 64.207 63.100 -0.076 0.000 0.800 322 P CB -0.259 31.338 31.700 -0.171 0.000 0.772 323 Y N -0.722 119.618 120.300 0.067 0.000 2.315 323 Y HA -0.155 4.421 4.550 0.043 0.000 0.288 323 Y C 1.316 176.881 175.900 -0.559 0.000 1.154 323 Y CA 1.473 59.376 58.100 -0.328 0.000 1.229 323 Y CB -0.701 37.314 38.460 -0.742 0.000 0.980 323 Y HN -0.112 nan 8.280 nan 0.000 0.540 324 F N 0.373 120.205 119.950 -0.197 0.000 2.695 324 F HA 0.097 4.647 4.527 0.039 0.000 0.303 324 F C 2.055 177.669 175.800 -0.311 0.000 1.091 324 F CA 0.217 58.002 58.000 -0.358 0.000 1.300 324 F CB -0.484 38.330 39.000 -0.310 0.000 1.071 324 F HN 0.128 nan 8.300 nan 0.000 0.578 325 Q N 0.806 120.561 119.800 -0.075 0.000 2.173 325 Q HA -0.310 4.064 4.340 0.056 0.000 0.208 325 Q C 1.921 177.873 176.000 -0.081 0.000 0.989 325 Q CA 2.292 58.054 55.803 -0.069 0.000 0.872 325 Q CB -0.734 27.970 28.738 -0.057 0.000 0.909 325 Q HN 0.580 nan 8.270 nan 0.000 0.420 326 Q N 0.209 119.965 119.800 -0.073 0.000 2.083 326 Q HA -0.094 4.280 4.340 0.056 0.000 0.198 326 Q C 2.086 178.103 176.000 0.029 0.000 0.969 326 Q CA 1.586 57.379 55.803 -0.017 0.000 0.838 326 Q CB 0.075 28.828 28.738 0.026 0.000 0.900 326 Q HN 0.382 nan 8.270 nan 0.000 0.436 327 V N 1.312 121.224 119.914 -0.003 0.000 2.287 327 V HA -0.316 3.838 4.120 0.056 0.000 0.248 327 V C 2.405 178.364 176.094 -0.225 0.000 1.053 327 V CA 2.253 64.491 62.300 -0.104 0.000 1.027 327 V CB -0.664 30.927 31.823 -0.388 0.000 0.646 327 V HN 0.368 nan 8.190 nan 0.000 0.447 328 R N 0.152 120.454 120.500 -0.330 0.000 2.073 328 R HA -0.117 4.257 4.340 0.056 0.000 0.234 328 R C 2.500 178.749 176.300 -0.084 0.000 1.134 328 R CA 1.500 57.465 56.100 -0.226 0.000 0.952 328 R CB -0.735 29.468 30.300 -0.161 0.000 0.850 328 R HN 0.531 nan 8.270 nan 0.000 0.433 329 A N 1.408 124.188 122.820 -0.066 0.000 1.940 329 A HA -0.165 4.189 4.320 0.056 0.000 0.219 329 A C 2.371 179.938 177.584 -0.028 0.000 1.176 329 A CA 1.865 53.878 52.037 -0.040 0.000 0.631 329 A CB -0.599 18.375 19.000 -0.044 0.000 0.814 329 A HN 0.429 nan 8.150 nan 0.000 0.446 330 A N -0.760 122.048 122.820 -0.019 0.000 1.969 330 A HA -0.114 4.240 4.320 0.056 0.000 0.218 330 A C 2.018 179.608 177.584 0.011 0.000 1.169 330 A CA 1.671 53.706 52.037 -0.002 0.000 0.635 330 A CB -0.396 18.626 19.000 0.037 0.000 0.810 330 A HN 0.677 nan 8.150 nan 0.000 0.445 331 E N 0.223 120.432 120.200 0.015 0.000 2.046 331 E HA -0.112 4.272 4.350 0.056 0.000 0.190 331 E C 0.407 177.021 176.600 0.023 0.000 0.982 331 E CA 0.669 57.090 56.400 0.036 0.000 0.800 331 E CB -0.099 29.637 29.700 0.060 0.000 0.756 331 E HN 0.484 nan 8.360 nan 0.000 0.449 332 N N 0.951 119.658 118.700 0.011 0.000 2.581 332 N HA 0.034 4.807 4.740 0.056 0.000 0.230 332 N C -0.972 174.538 175.510 0.001 0.000 1.310 332 N CA 0.260 53.315 53.050 0.008 0.000 0.886 332 N CB 0.648 39.138 38.487 0.004 0.000 1.205 332 N HN -0.034 nan 8.380 nan 0.000 0.488 333 S N 0.000 115.701 115.700 0.001 0.000 2.498 333 S HA 0.000 4.504 4.470 0.056 0.000 0.327 333 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 333 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 333 S HN 0.000 nan 8.310 nan 0.000 0.517