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 2a1u_1_B DATA FIRST_RESID 4 DATA SEQUENCE LRVLVAVKRV IDYAVKIRVK PDRTGVVTDG VKHSMNPFCE IAVEEAVRLK DATA SEQUENCE EKKLVKEVIA VSCGPAQCQE TIRTALAMGA DRGIHVEVPP AEAERLGPLQ DATA SEQUENCE VARVLAKLAE KEKVDLVLLG KQAIDDDCNQ TGQMTAGFLD WPQGTFASQV DATA SEQUENCE TLEGDKLKVE RAIDGGLETL RLKLPAVVTA DLRLNEPRYA TLPNIMKAKK DATA SEQUENCE KKIEVIKPGD LGVDLTSKLS VISVEDPPQR TAGVKVETTE DLVAKLKEIG DATA SEQUENCE RI 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.872 176.870 0.003 0.000 1.165 4 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 4 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 5 R N 1.134 121.640 120.500 0.010 0.000 2.534 5 R HA 0.824 5.165 4.340 0.002 0.000 0.301 5 R C -1.807 174.516 176.300 0.039 0.000 0.961 5 R CA -0.482 55.633 56.100 0.026 0.000 0.871 5 R CB 2.173 32.492 30.300 0.033 0.000 1.170 5 R HN 0.381 nan 8.270 nan 0.000 0.446 6 V N 5.475 125.415 119.914 0.043 0.000 2.495 6 V HA 0.388 4.510 4.120 0.002 0.000 0.298 6 V C -0.787 175.345 176.094 0.062 0.000 1.031 6 V CA -0.921 61.412 62.300 0.056 0.000 0.871 6 V CB 1.660 33.509 31.823 0.043 0.000 0.988 6 V HN 0.623 nan 8.190 nan 0.000 0.432 7 L N 6.667 127.939 121.223 0.081 0.000 2.272 7 L HA 0.669 5.011 4.340 0.002 0.000 0.289 7 L C -0.490 176.421 176.870 0.068 0.000 1.032 7 L CA 0.112 54.995 54.840 0.072 0.000 0.810 7 L CB 1.546 43.653 42.059 0.081 0.000 1.205 7 L HN 0.480 nan 8.230 nan 0.000 0.422 8 V N 4.429 124.377 119.914 0.056 0.000 2.417 8 V HA 0.759 4.881 4.120 0.002 0.000 0.291 8 V C 0.344 176.470 176.094 0.053 0.000 1.024 8 V CA -0.741 61.592 62.300 0.055 0.000 0.861 8 V CB 1.135 32.987 31.823 0.048 0.000 0.985 8 V HN 0.903 nan 8.190 nan 0.000 0.436 9 A N 4.900 127.754 122.820 0.057 0.000 2.276 9 A HA 0.768 5.090 4.320 0.002 0.000 0.300 9 A C -0.147 177.473 177.584 0.061 0.000 1.235 9 A CA -0.435 51.636 52.037 0.056 0.000 0.867 9 A CB 0.781 19.813 19.000 0.054 0.000 1.137 9 A HN 1.503 nan 8.150 nan 0.000 0.527 10 V N 0.598 120.547 119.914 0.058 0.000 2.604 10 V HA 0.732 4.854 4.120 0.002 0.000 0.305 10 V C -0.458 175.674 176.094 0.063 0.000 1.043 10 V CA -0.906 61.430 62.300 0.059 0.000 0.888 10 V CB 1.436 33.286 31.823 0.046 0.000 0.995 10 V HN 0.878 nan 8.190 nan 0.000 0.429 11 K N 3.614 124.057 120.400 0.072 0.000 2.221 11 K HA 0.556 4.878 4.320 0.002 0.000 0.258 11 K C -0.344 176.305 176.600 0.083 0.000 0.944 11 K CA -0.865 55.468 56.287 0.077 0.000 0.823 11 K CB 1.861 34.410 32.500 0.083 0.000 1.113 11 K HN 0.937 nan 8.250 nan 0.000 0.431 12 R N 3.352 123.906 120.500 0.089 0.000 2.265 12 R HA 0.293 4.635 4.340 0.002 0.000 0.314 12 R C -0.715 175.687 176.300 0.171 0.000 1.053 12 R CA -0.458 55.714 56.100 0.120 0.000 0.931 12 R CB 0.697 31.054 30.300 0.095 0.000 1.024 12 R HN 0.480 nan 8.270 nan 0.000 0.457 13 V N 2.029 122.045 119.914 0.169 0.000 3.159 13 V HA 0.494 4.616 4.120 0.002 0.000 0.308 13 V C 0.006 176.046 176.094 -0.089 0.000 1.190 13 V CA -1.248 61.113 62.300 0.101 0.000 1.037 13 V CB 1.648 33.512 31.823 0.069 0.000 1.060 13 V HN 0.728 nan 8.190 nan 0.000 0.437 14 I N 2.100 122.474 120.570 -0.326 0.000 2.752 14 I HA 0.042 4.214 4.170 0.002 0.000 0.289 14 I C 0.758 176.772 176.117 -0.171 0.000 1.197 14 I CA 0.565 61.572 61.300 -0.489 0.000 1.432 14 I CB -0.003 37.801 38.000 -0.327 0.000 1.359 14 I HN 0.902 nan 8.210 nan 0.000 0.571 15 D N 4.758 125.079 120.400 -0.132 0.000 2.506 15 D HA -0.148 4.494 4.640 0.002 0.000 0.234 15 D C 0.970 177.271 176.300 0.001 0.000 1.143 15 D CA 0.229 54.230 54.000 0.002 0.000 0.871 15 D CB 0.565 41.359 40.800 -0.010 0.000 1.190 15 D HN 0.430 nan 8.370 nan 0.000 0.459 16 Y N 2.618 122.897 120.300 -0.034 0.000 2.274 16 Y HA -0.055 4.497 4.550 0.002 0.000 0.290 16 Y C 1.718 177.605 175.900 -0.022 0.000 1.145 16 Y CA 1.027 59.113 58.100 -0.024 0.000 1.203 16 Y CB -0.756 37.691 38.460 -0.022 0.000 0.984 16 Y HN 0.285 nan 8.280 nan 0.000 0.533 17 A N 0.984 123.190 122.820 -1.024 0.000 2.238 17 A HA 0.263 4.584 4.320 0.002 0.000 0.208 17 A C 0.700 178.087 177.584 -0.328 0.000 1.177 17 A CA 0.145 51.719 52.037 -0.771 0.000 0.804 17 A CB -0.918 17.549 19.000 -0.888 0.000 0.823 17 A HN 0.190 nan 8.150 nan 0.000 0.482 18 V N 0.893 120.670 119.914 -0.229 0.000 2.686 18 V HA 0.095 4.216 4.120 0.002 0.000 0.295 18 V C 0.559 176.597 176.094 -0.093 0.000 1.055 18 V CA -0.356 61.864 62.300 -0.134 0.000 1.050 18 V CB 1.257 33.013 31.823 -0.112 0.000 0.984 18 V HN 0.475 nan 8.190 nan 0.000 0.482 19 K N 5.257 125.615 120.400 -0.070 0.000 2.284 19 K HA 0.410 4.732 4.320 0.002 0.000 0.287 19 K C -0.213 176.366 176.600 -0.036 0.000 1.081 19 K CA -0.584 55.675 56.287 -0.046 0.000 0.910 19 K CB 0.482 32.959 32.500 -0.038 0.000 1.088 19 K HN 0.648 nan 8.250 nan 0.000 0.478 20 I N 0.660 121.213 120.570 -0.029 0.000 2.720 20 I HA 0.331 4.503 4.170 0.002 0.000 0.287 20 I C -0.320 175.789 176.117 -0.012 0.000 1.090 20 I CA -0.222 61.065 61.300 -0.022 0.000 1.384 20 I CB 0.931 38.921 38.000 -0.017 0.000 1.420 20 I HN 0.462 nan 8.210 nan 0.000 0.575 21 R N 3.752 124.249 120.500 -0.006 0.000 2.480 21 R HA 0.616 4.958 4.340 0.002 0.000 0.306 21 R C -1.388 174.914 176.300 0.003 0.000 0.958 21 R CA -1.008 55.091 56.100 -0.002 0.000 0.861 21 R CB 2.216 32.517 30.300 0.000 0.000 1.171 21 R HN 0.609 nan 8.270 nan 0.000 0.445 22 V N 4.186 124.102 119.914 0.003 0.000 2.530 22 V HA 0.103 4.225 4.120 0.002 0.000 0.282 22 V C 0.541 176.639 176.094 0.007 0.000 1.048 22 V CA -0.392 61.912 62.300 0.006 0.000 0.997 22 V CB 1.005 32.831 31.823 0.005 0.000 0.987 22 V HN 0.620 nan 8.190 nan 0.000 0.477 23 K N 5.654 126.059 120.400 0.010 0.000 2.527 23 K HA 0.036 4.358 4.320 0.002 0.000 0.278 23 K C -1.517 175.087 176.600 0.007 0.000 0.981 23 K CA -0.733 55.560 56.287 0.010 0.000 1.009 23 K CB 0.342 32.849 32.500 0.012 0.000 0.895 23 K HN 0.423 nan 8.250 nan 0.000 0.493 24 P HA -0.204 nan 4.420 nan 0.000 0.216 24 P C 0.449 177.752 177.300 0.005 0.000 1.150 24 P CA 1.318 64.421 63.100 0.005 0.000 0.837 24 P CB 0.076 31.779 31.700 0.005 0.000 0.786 25 D N -0.844 119.560 120.400 0.006 0.000 2.392 25 D HA -0.137 4.504 4.640 0.002 0.000 0.228 25 D C 0.507 176.811 176.300 0.006 0.000 1.003 25 D CA 0.327 54.330 54.000 0.006 0.000 0.917 25 D CB -0.711 40.093 40.800 0.006 0.000 0.890 25 D HN 0.044 nan 8.370 nan 0.000 0.532 26 R N -1.991 118.513 120.500 0.007 0.000 3.951 26 R HA -0.167 4.174 4.340 0.002 0.000 0.352 26 R C 0.928 177.233 176.300 0.008 0.000 1.178 26 R CA 1.273 57.378 56.100 0.007 0.000 0.949 26 R CB -3.023 27.280 30.300 0.006 0.000 1.452 26 R HN 0.534 nan 8.270 nan 0.000 0.540 27 T N -3.299 111.260 114.554 0.010 0.000 3.081 27 T HA 0.421 4.772 4.350 0.002 0.000 0.250 27 T C 0.933 175.641 174.700 0.013 0.000 1.100 27 T CA 0.560 62.667 62.100 0.011 0.000 1.038 27 T CB 1.116 69.991 68.868 0.011 0.000 0.962 27 T HN 0.635 nan 8.240 nan 0.000 0.516 28 G N 0.624 109.432 108.800 0.014 0.000 2.324 28 G HA2 0.392 4.354 3.960 0.002 0.000 0.293 28 G HA3 0.392 4.354 3.960 0.002 0.000 0.293 28 G C -1.121 173.789 174.900 0.018 0.000 1.297 28 G CA -0.395 44.716 45.100 0.017 0.000 0.853 28 G HN 0.880 nan 8.290 nan 0.000 0.535 29 V N -1.162 118.765 119.914 0.021 0.000 2.837 29 V HA 0.816 4.938 4.120 0.002 0.000 0.310 29 V C 0.631 176.742 176.094 0.027 0.000 1.059 29 V CA -0.856 61.456 62.300 0.019 0.000 1.004 29 V CB 1.472 33.304 31.823 0.014 0.000 1.045 29 V HN 1.076 nan 8.190 nan 0.000 0.465 30 V N 4.399 124.327 119.914 0.024 0.000 2.529 30 V HA 0.257 4.378 4.120 0.002 0.000 0.292 30 V C 1.511 177.637 176.094 0.053 0.000 1.028 30 V CA 0.959 63.279 62.300 0.033 0.000 1.074 30 V CB 0.350 32.188 31.823 0.024 0.000 0.958 30 V HN 1.247 nan 8.190 nan 0.000 0.481 31 T N -0.332 114.274 114.554 0.086 0.000 2.980 31 T HA 0.104 4.455 4.350 0.002 0.000 0.252 31 T C 0.457 175.268 174.700 0.185 0.000 0.962 31 T CA 0.089 62.297 62.100 0.179 0.000 0.932 31 T CB -0.149 68.850 68.868 0.219 0.000 1.188 31 T HN 0.571 nan 8.240 nan 0.000 0.500 32 D N 1.278 121.729 120.400 0.085 0.000 2.450 32 D HA 0.414 5.056 4.640 0.002 0.000 0.247 32 D C 1.498 177.831 176.300 0.055 0.000 1.162 32 D CA 1.807 55.835 54.000 0.048 0.000 0.879 32 D CB -0.152 40.663 40.800 0.025 0.000 1.163 32 D HN 0.541 nan 8.370 nan 0.000 0.472 33 G N 2.232 111.062 108.800 0.051 0.000 2.199 33 G HA2 -0.248 3.714 3.960 0.002 0.000 0.254 33 G HA3 -0.248 3.714 3.960 0.002 0.000 0.254 33 G C 0.298 175.239 174.900 0.068 0.000 0.982 33 G CA 0.238 45.365 45.100 0.046 0.000 0.632 33 G HN 0.586 nan 8.290 nan 0.000 0.529 34 V N 1.188 121.172 119.914 0.117 0.000 2.644 34 V HA 0.434 4.555 4.120 0.002 0.000 0.295 34 V C 1.039 177.236 176.094 0.172 0.000 1.053 34 V CA -0.618 61.744 62.300 0.103 0.000 0.987 34 V CB 1.769 33.629 31.823 0.061 0.000 1.006 34 V HN 0.383 nan 8.190 nan 0.000 0.472 35 K N 2.643 123.084 120.400 0.067 0.000 2.436 35 K HA 0.112 4.433 4.320 0.002 0.000 0.282 35 K C -0.743 175.876 176.600 0.032 0.000 1.044 35 K CA 0.061 56.391 56.287 0.072 0.000 1.028 35 K CB 0.024 32.532 32.500 0.013 0.000 0.919 35 K HN 0.751 nan 8.250 nan 0.000 0.474 36 H N 0.453 119.533 119.070 0.017 0.000 2.573 36 H HA 0.422 4.979 4.556 0.002 0.000 0.351 36 H C -0.576 174.771 175.328 0.032 0.000 1.163 36 H CA -0.258 55.805 56.048 0.026 0.000 1.205 36 H CB 1.927 31.701 29.762 0.019 0.000 1.605 36 H HN 0.764 nan 8.280 nan 0.000 0.525 37 S N 1.062 116.843 115.700 0.136 0.000 2.643 37 S HA 0.295 4.766 4.470 0.002 0.000 0.270 37 S C -0.593 174.059 174.600 0.087 0.000 1.166 37 S CA -1.175 57.085 58.200 0.099 0.000 0.815 37 S CB 1.257 64.511 63.200 0.090 0.000 1.139 37 S HN 0.625 nan 8.310 nan 0.000 0.472 38 M N 2.424 122.060 119.600 0.060 0.000 2.252 38 M HA 0.155 4.636 4.480 0.002 0.000 0.348 38 M C 0.209 176.541 176.300 0.053 0.000 1.334 38 M CA 0.074 55.405 55.300 0.051 0.000 1.071 38 M CB -0.120 32.498 32.600 0.028 0.000 1.763 38 M HN 0.864 nan 8.290 nan 0.000 0.452 39 N N 6.312 125.055 118.700 0.071 0.000 2.357 39 N HA 0.028 4.770 4.740 0.002 0.000 0.257 39 N C -2.157 173.381 175.510 0.047 0.000 1.250 39 N CA -0.848 52.255 53.050 0.088 0.000 0.862 39 N CB 0.752 39.316 38.487 0.128 0.000 1.066 39 N HN 0.347 nan 8.380 nan 0.000 0.468 40 P HA -0.097 nan 4.420 nan 0.000 0.218 40 P C 0.610 177.778 177.300 -0.220 0.000 1.148 40 P CA 1.290 64.276 63.100 -0.190 0.000 0.822 40 P CB 0.006 31.486 31.700 -0.367 0.000 0.784 41 F N -1.180 118.766 119.950 -0.007 0.000 2.259 41 F HA -0.123 4.406 4.527 0.003 0.000 0.298 41 F C 2.403 178.214 175.800 0.018 0.000 1.088 41 F CA 0.803 58.808 58.000 0.008 0.000 1.358 41 F CB -1.380 37.632 39.000 0.020 0.000 1.040 41 F HN -0.034 nan 8.300 nan 0.000 0.505 42 C N -0.311 119.096 119.300 0.179 0.000 2.429 42 C HA -0.178 4.283 4.460 0.002 0.000 0.277 42 C C 2.751 177.778 174.990 0.062 0.000 1.262 42 C CA 1.014 60.097 59.018 0.110 0.000 1.733 42 C CB -0.993 26.802 27.740 0.091 0.000 2.010 42 C HN 0.506 nan 8.230 nan 0.000 0.483 43 E N 0.692 120.908 120.200 0.027 0.000 2.058 43 E HA -0.208 4.144 4.350 0.002 0.000 0.194 43 E C 1.905 178.505 176.600 -0.001 0.000 0.997 43 E CA 1.295 57.694 56.400 -0.002 0.000 0.801 43 E CB -0.146 29.531 29.700 -0.038 0.000 0.746 43 E HN 0.624 nan 8.360 nan 0.000 0.450 44 I N 0.747 121.315 120.570 -0.004 0.000 2.226 44 I HA -0.282 3.889 4.170 0.002 0.000 0.245 44 I C 2.481 178.623 176.117 0.042 0.000 1.100 44 I CA 1.101 62.407 61.300 0.010 0.000 1.374 44 I CB -0.247 37.757 38.000 0.007 0.000 1.057 44 I HN 0.180 nan 8.210 nan 0.000 0.413 45 A N 0.161 123.021 122.820 0.067 0.000 1.902 45 A HA -0.151 4.171 4.320 0.002 0.000 0.217 45 A C 2.416 180.028 177.584 0.047 0.000 1.181 45 A CA 1.795 53.872 52.037 0.067 0.000 0.623 45 A CB -0.931 18.119 19.000 0.082 0.000 0.818 45 A HN 0.243 nan 8.150 nan 0.000 0.443 46 V N 0.044 119.981 119.914 0.038 0.000 2.295 46 V HA -0.254 3.867 4.120 0.002 0.000 0.246 46 V C 2.582 178.688 176.094 0.020 0.000 1.049 46 V CA 2.415 64.731 62.300 0.027 0.000 1.024 46 V CB -0.796 31.038 31.823 0.018 0.000 0.648 46 V HN 0.748 nan 8.190 nan 0.000 0.447 47 E N 0.702 120.911 120.200 0.015 0.000 2.085 47 E HA -0.282 4.069 4.350 0.002 0.000 0.194 47 E C 2.056 178.666 176.600 0.017 0.000 0.994 47 E CA 1.882 58.289 56.400 0.012 0.000 0.801 47 E CB -0.281 29.423 29.700 0.007 0.000 0.743 47 E HN 0.590 nan 8.360 nan 0.000 0.453 48 E N -0.201 120.013 120.200 0.023 0.000 2.110 48 E HA -0.078 4.274 4.350 0.002 0.000 0.193 48 E C 1.823 178.437 176.600 0.023 0.000 0.988 48 E CA 1.439 57.853 56.400 0.025 0.000 0.804 48 E CB -0.539 29.181 29.700 0.033 0.000 0.745 48 E HN 0.348 nan 8.360 nan 0.000 0.458 49 A N -0.142 122.693 122.820 0.026 0.000 1.933 49 A HA -0.130 4.191 4.320 0.002 0.000 0.218 49 A C 2.446 180.042 177.584 0.019 0.000 1.175 49 A CA 1.619 53.671 52.037 0.025 0.000 0.628 49 A CB -0.624 18.394 19.000 0.030 0.000 0.814 49 A HN 0.199 nan 8.150 nan 0.000 0.444 50 V N -0.228 119.695 119.914 0.016 0.000 2.379 50 V HA -0.211 3.910 4.120 0.002 0.000 0.245 50 V C 2.561 178.662 176.094 0.011 0.000 1.044 50 V CA 2.033 64.341 62.300 0.012 0.000 1.036 50 V CB -0.796 31.032 31.823 0.009 0.000 0.664 50 V HN 0.512 nan 8.190 nan 0.000 0.453 51 R N -0.292 120.216 120.500 0.012 0.000 2.120 51 R HA -0.107 4.234 4.340 0.002 0.000 0.234 51 R C 2.245 178.551 176.300 0.010 0.000 1.123 51 R CA 1.309 57.416 56.100 0.011 0.000 0.975 51 R CB -0.413 29.894 30.300 0.012 0.000 0.866 51 R HN 0.420 nan 8.270 nan 0.000 0.446 52 L N 0.529 121.758 121.223 0.011 0.000 2.056 52 L HA -0.178 4.163 4.340 0.002 0.000 0.207 52 L C 2.549 179.423 176.870 0.007 0.000 1.078 52 L CA 1.356 56.202 54.840 0.009 0.000 0.749 52 L CB -0.347 41.718 42.059 0.011 0.000 0.901 52 L HN 0.108 nan 8.230 nan 0.000 0.433 53 K N 0.447 120.852 120.400 0.009 0.000 2.063 53 K HA -0.221 4.101 4.320 0.002 0.000 0.208 53 K C 1.938 178.541 176.600 0.006 0.000 1.048 53 K CA 1.648 57.939 56.287 0.008 0.000 0.928 53 K CB 0.029 32.534 32.500 0.009 0.000 0.713 53 K HN 0.327 nan 8.250 nan 0.000 0.442 54 E N 0.225 120.429 120.200 0.007 0.000 2.150 54 E HA -0.147 4.204 4.350 0.002 0.000 0.193 54 E C 1.465 178.068 176.600 0.005 0.000 0.985 54 E CA 0.958 57.362 56.400 0.006 0.000 0.814 54 E CB 0.090 29.795 29.700 0.007 0.000 0.752 54 E HN 0.248 nan 8.360 nan 0.000 0.466 55 K N 0.804 121.206 120.400 0.005 0.000 2.555 55 K HA -0.030 4.291 4.320 0.002 0.000 0.193 55 K C -0.004 176.597 176.600 0.002 0.000 1.032 55 K CA 0.271 56.559 56.287 0.003 0.000 1.004 55 K CB 0.033 32.534 32.500 0.003 0.000 0.804 55 K HN 0.022 nan 8.250 nan 0.000 0.496 56 K N 0.008 120.409 120.400 0.002 0.000 3.069 56 K HA -0.197 4.124 4.320 0.002 0.000 0.267 56 K C 0.373 176.973 176.600 -0.000 0.000 1.082 56 K CA 0.405 56.693 56.287 0.001 0.000 0.782 56 K CB -1.535 30.965 32.500 0.001 0.000 1.230 56 K HN 0.262 nan 8.250 nan 0.000 0.488 57 L N -0.569 120.653 121.223 -0.000 0.000 2.638 57 L HA 0.142 4.484 4.340 0.002 0.000 0.232 57 L C 0.399 177.268 176.870 -0.003 0.000 1.099 57 L CA -0.030 54.808 54.840 -0.003 0.000 0.883 57 L CB 0.874 42.930 42.059 -0.004 0.000 1.136 57 L HN -0.060 nan 8.230 nan 0.000 0.492 58 V N -0.518 119.397 119.914 0.001 0.000 2.588 58 V HA 0.136 4.257 4.120 0.002 0.000 0.304 58 V C 0.696 176.794 176.094 0.005 0.000 1.042 58 V CA -0.317 61.985 62.300 0.004 0.000 0.877 58 V CB 2.320 34.148 31.823 0.008 0.000 0.996 58 V HN -0.080 nan 8.190 nan 0.000 0.425 59 K N 3.005 123.408 120.400 0.006 0.000 2.128 59 K HA 0.213 4.534 4.320 0.002 0.000 0.202 59 K C 0.547 177.153 176.600 0.010 0.000 1.050 59 K CA 1.157 57.449 56.287 0.007 0.000 0.966 59 K CB 0.193 32.697 32.500 0.006 0.000 0.759 59 K HN 0.830 nan 8.250 nan 0.000 0.454 60 E N -0.461 119.747 120.200 0.013 0.000 2.290 60 E HA 0.382 4.733 4.350 0.002 0.000 0.274 60 E C -1.955 174.657 176.600 0.021 0.000 0.889 60 E CA -0.602 55.808 56.400 0.016 0.000 0.760 60 E CB 2.459 32.169 29.700 0.018 0.000 1.206 60 E HN 0.050 nan 8.360 nan 0.000 0.419 61 V N 5.946 125.873 119.914 0.021 0.000 2.378 61 V HA 0.425 4.547 4.120 0.002 0.000 0.288 61 V C -0.218 175.892 176.094 0.026 0.000 1.016 61 V CA -0.539 61.776 62.300 0.025 0.000 0.840 61 V CB 1.247 33.083 31.823 0.022 0.000 0.994 61 V HN 0.594 nan 8.190 nan 0.000 0.431 62 I N 4.451 125.041 120.570 0.033 0.000 2.330 62 I HA 0.648 4.820 4.170 0.002 0.000 0.289 62 I C 0.543 176.681 176.117 0.036 0.000 1.001 62 I CA -0.339 60.980 61.300 0.033 0.000 1.193 62 I CB 1.676 39.698 38.000 0.036 0.000 1.345 62 I HN 0.649 nan 8.210 nan 0.000 0.461 63 A N 6.422 129.262 122.820 0.032 0.000 2.301 63 A HA 0.678 5.000 4.320 0.002 0.000 0.298 63 A C -0.620 176.988 177.584 0.041 0.000 1.185 63 A CA -0.451 51.607 52.037 0.034 0.000 0.830 63 A CB 1.237 20.253 19.000 0.026 0.000 1.112 63 A HN 0.536 nan 8.150 nan 0.000 0.508 64 V N 2.474 122.416 119.914 0.046 0.000 2.656 64 V HA 0.776 4.898 4.120 0.002 0.000 0.307 64 V C -0.325 175.808 176.094 0.064 0.000 1.051 64 V CA -0.124 62.209 62.300 0.055 0.000 0.893 64 V CB 2.077 33.928 31.823 0.046 0.000 0.999 64 V HN 1.042 nan 8.190 nan 0.000 0.426 65 S N 5.269 121.024 115.700 0.091 0.000 2.521 65 S HA 0.666 5.137 4.470 0.002 0.000 0.295 65 S C -0.852 173.838 174.600 0.151 0.000 1.098 65 S CA -0.474 57.789 58.200 0.105 0.000 0.999 65 S CB 1.096 64.347 63.200 0.085 0.000 1.034 65 S HN 0.979 nan 8.310 nan 0.000 0.483 66 C N 3.686 123.049 119.300 0.106 0.000 2.303 66 C HA 0.992 5.453 4.460 0.002 0.000 0.326 66 C C 0.997 176.045 174.990 0.097 0.000 1.285 66 C CA 0.148 59.214 59.018 0.080 0.000 1.675 66 C CB -0.193 27.568 27.740 0.036 0.000 2.289 66 C HN 1.207 nan 8.230 nan 0.000 0.512 67 G N 4.881 113.745 108.800 0.107 0.000 2.302 67 G HA2 0.243 4.204 3.960 0.002 0.000 0.264 67 G HA3 0.243 4.204 3.960 0.002 0.000 0.264 67 G C -3.441 171.578 174.900 0.199 0.000 1.335 67 G CA -0.735 44.431 45.100 0.109 0.000 0.982 67 G HN 0.366 nan 8.290 nan 0.000 0.473 68 P HA 0.446 nan 4.420 nan 0.000 0.277 68 P C 1.260 178.660 177.300 0.166 0.000 1.276 68 P CA 0.858 64.034 63.100 0.127 0.000 0.788 68 P CB 0.456 32.180 31.700 0.040 0.000 1.114 69 A N 0.250 123.135 122.820 0.107 0.000 1.915 69 A HA -0.313 4.008 4.320 0.002 0.000 0.220 69 A C 1.935 179.452 177.584 -0.111 0.000 1.198 69 A CA 2.238 54.299 52.037 0.039 0.000 0.647 69 A CB -1.769 17.246 19.000 0.024 0.000 0.825 69 A HN 0.565 nan 8.150 nan 0.000 0.456 70 Q N -0.908 118.839 119.800 -0.088 0.000 2.439 70 Q HA -0.080 4.261 4.340 0.002 0.000 0.211 70 Q C 1.869 177.788 176.000 -0.136 0.000 0.978 70 Q CA 1.163 56.898 55.803 -0.112 0.000 0.897 70 Q CB -1.180 27.488 28.738 -0.117 0.000 0.956 70 Q HN 0.746 nan 8.270 nan 0.000 0.483 71 C N 0.691 119.886 119.300 -0.175 0.000 2.411 71 C HA -0.164 4.297 4.460 0.002 0.000 0.279 71 C C 2.326 177.162 174.990 -0.255 0.000 1.288 71 C CA 0.561 59.470 59.018 -0.181 0.000 1.764 71 C CB -0.756 26.905 27.740 -0.132 0.000 1.974 71 C HN 0.575 nan 8.230 nan 0.000 0.498 72 Q N 0.724 120.286 119.800 -0.398 0.000 2.152 72 Q HA -0.249 4.092 4.340 0.002 0.000 0.206 72 Q C 1.954 177.874 176.000 -0.132 0.000 0.985 72 Q CA 1.665 57.307 55.803 -0.268 0.000 0.863 72 Q CB -0.344 28.255 28.738 -0.232 0.000 0.904 72 Q HN 0.756 nan 8.270 nan 0.000 0.422 73 E N -0.055 120.081 120.200 -0.106 0.000 2.077 73 E HA -0.133 4.219 4.350 0.002 0.000 0.193 73 E C 2.038 178.612 176.600 -0.044 0.000 0.989 73 E CA 1.570 57.933 56.400 -0.061 0.000 0.800 73 E CB -0.067 29.606 29.700 -0.045 0.000 0.746 73 E HN 0.338 nan 8.360 nan 0.000 0.452 74 T N 1.388 115.917 114.554 -0.042 0.000 2.746 74 T HA -0.107 4.244 4.350 0.002 0.000 0.267 74 T C 2.022 176.711 174.700 -0.018 0.000 1.039 74 T CA 0.914 63.005 62.100 -0.016 0.000 1.142 74 T CB -0.184 68.683 68.868 -0.000 0.000 0.866 74 T HN 0.107 nan 8.240 nan 0.000 0.444 75 I N 0.555 121.105 120.570 -0.033 0.000 2.252 75 I HA -0.139 4.032 4.170 0.002 0.000 0.245 75 I C 2.864 178.968 176.117 -0.022 0.000 1.102 75 I CA 0.970 62.258 61.300 -0.020 0.000 1.385 75 I CB -0.322 37.664 38.000 -0.022 0.000 1.064 75 I HN 0.022 nan 8.210 nan 0.000 0.414 76 R N 0.588 121.068 120.500 -0.034 0.000 2.091 76 R HA -0.132 4.210 4.340 0.002 0.000 0.238 76 R C 2.307 178.588 176.300 -0.032 0.000 1.136 76 R CA 1.841 57.922 56.100 -0.031 0.000 0.959 76 R CB -1.332 28.947 30.300 -0.036 0.000 0.856 76 R HN 0.375 nan 8.270 nan 0.000 0.437 77 T N 1.338 115.872 114.554 -0.032 0.000 2.652 77 T HA -0.161 4.191 4.350 0.002 0.000 0.267 77 T C 1.947 176.628 174.700 -0.032 0.000 1.039 77 T CA 1.790 63.868 62.100 -0.038 0.000 1.153 77 T CB -0.359 68.491 68.868 -0.030 0.000 0.863 77 T HN 0.402 nan 8.240 nan 0.000 0.428 78 A N 1.259 124.069 122.820 -0.017 0.000 1.917 78 A HA -0.063 4.258 4.320 0.002 0.000 0.219 78 A C 2.333 179.910 177.584 -0.011 0.000 1.182 78 A CA 1.433 53.464 52.037 -0.008 0.000 0.633 78 A CB -0.959 18.044 19.000 0.005 0.000 0.819 78 A HN 0.502 nan 8.150 nan 0.000 0.448 79 L N -0.941 120.274 121.223 -0.012 0.000 2.083 79 L HA -0.189 4.152 4.340 0.002 0.000 0.209 79 L C 3.062 179.920 176.870 -0.019 0.000 1.083 79 L CA 1.032 55.865 54.840 -0.011 0.000 0.752 79 L CB -0.559 41.493 42.059 -0.010 0.000 0.899 79 L HN 0.435 nan 8.230 nan 0.000 0.433 80 A N -0.268 122.533 122.820 -0.031 0.000 1.972 80 A HA -0.184 4.137 4.320 0.002 0.000 0.219 80 A C 2.249 179.806 177.584 -0.045 0.000 1.169 80 A CA 1.558 53.568 52.037 -0.044 0.000 0.635 80 A CB -0.456 18.503 19.000 -0.067 0.000 0.810 80 A HN 0.382 nan 8.150 nan 0.000 0.446 81 M N -1.719 117.857 119.600 -0.039 0.000 2.562 81 M HA 0.116 4.597 4.480 0.002 0.000 0.257 81 M C 1.357 177.648 176.300 -0.015 0.000 1.099 81 M CA 1.092 56.373 55.300 -0.031 0.000 1.099 81 M CB 0.260 32.845 32.600 -0.025 0.000 1.427 81 M HN 0.620 nan 8.290 nan 0.000 0.489 82 G N -0.295 108.498 108.800 -0.011 0.000 2.234 82 G HA2 -0.004 3.957 3.960 0.002 0.000 0.153 82 G HA3 -0.004 3.957 3.960 0.002 0.000 0.153 82 G C 0.070 174.971 174.900 0.002 0.000 1.013 82 G CA -0.285 44.813 45.100 -0.003 0.000 0.712 82 G HN 0.589 nan 8.290 nan 0.000 0.491 83 A N 0.253 123.075 122.820 0.002 0.000 2.425 83 A HA 0.560 4.882 4.320 0.002 0.000 0.242 83 A C 1.129 178.717 177.584 0.007 0.000 1.077 83 A CA 0.858 52.900 52.037 0.008 0.000 0.781 83 A CB 0.388 19.394 19.000 0.011 0.000 1.020 83 A HN 0.127 nan 8.150 nan 0.000 0.494 84 D N 0.070 120.477 120.400 0.011 0.000 2.197 84 D HA 0.059 4.701 4.640 0.002 0.000 0.212 84 D C 0.803 177.109 176.300 0.010 0.000 0.963 84 D CA 1.248 55.254 54.000 0.010 0.000 0.864 84 D CB 0.196 41.003 40.800 0.012 0.000 1.009 84 D HN 0.753 nan 8.370 nan 0.000 0.479 85 R N -0.972 119.536 120.500 0.014 0.000 2.734 85 R HA 0.650 4.991 4.340 0.002 0.000 0.271 85 R C -0.599 175.713 176.300 0.020 0.000 1.021 85 R CA -1.014 55.095 56.100 0.015 0.000 0.893 85 R CB 1.192 31.501 30.300 0.016 0.000 1.244 85 R HN -0.079 nan 8.270 nan 0.000 0.464 86 G N 0.981 109.795 108.800 0.022 0.000 2.481 86 G HA2 0.705 4.666 3.960 0.002 0.000 0.315 86 G HA3 0.705 4.666 3.960 0.002 0.000 0.315 86 G C -1.002 173.923 174.900 0.042 0.000 1.231 86 G CA -1.072 44.046 45.100 0.030 0.000 0.968 86 G HN 0.444 nan 8.290 nan 0.000 0.482 87 I N 0.624 121.226 120.570 0.054 0.000 2.499 87 I HA 0.272 4.444 4.170 0.002 0.000 0.288 87 I C -0.657 175.529 176.117 0.115 0.000 1.048 87 I CA -0.762 60.577 61.300 0.065 0.000 1.062 87 I CB 2.449 40.473 38.000 0.039 0.000 1.238 87 I HN 0.568 nan 8.210 nan 0.000 0.426 88 H N 6.522 125.593 119.070 0.002 0.000 2.581 88 H HA 0.437 4.995 4.556 0.003 0.000 0.308 88 H C -1.308 174.019 175.328 -0.002 0.000 1.040 88 H CA -0.753 55.295 56.048 0.001 0.000 1.231 88 H CB 1.449 31.211 29.762 -0.000 0.000 1.396 88 H HN 0.342 nan 8.280 nan 0.000 0.467 89 V N 4.715 124.562 119.914 -0.113 0.000 2.338 89 V HA 0.139 4.261 4.120 0.002 0.000 0.255 89 V C 0.666 176.536 176.094 -0.373 0.000 1.082 89 V CA -0.002 62.181 62.300 -0.195 0.000 0.951 89 V CB 0.075 31.854 31.823 -0.075 0.000 1.102 89 V HN 0.885 nan 8.190 nan 0.000 0.489 90 E N 4.159 124.036 120.200 -0.539 0.000 2.289 90 E HA 0.567 4.918 4.350 0.002 0.000 0.278 90 E C -0.617 175.863 176.600 -0.200 0.000 1.032 90 E CA -0.238 55.838 56.400 -0.539 0.000 0.854 90 E CB 1.663 31.095 29.700 -0.447 0.000 1.046 90 E HN 0.519 nan 8.360 nan 0.000 0.409 91 V N 4.895 124.749 119.914 -0.100 0.000 2.709 91 V HA 0.489 4.611 4.120 0.002 0.000 0.308 91 V C -2.458 173.630 176.094 -0.009 0.000 1.062 91 V CA -1.850 60.425 62.300 -0.042 0.000 0.901 91 V CB 2.238 34.048 31.823 -0.022 0.000 1.003 91 V HN 0.731 nan 8.190 nan 0.000 0.425 92 P HA 0.201 nan 4.420 nan 0.000 0.269 92 P C -2.149 175.156 177.300 0.008 0.000 1.215 92 P CA -1.164 61.936 63.100 0.002 0.000 0.780 92 P CB 0.198 31.896 31.700 -0.004 0.000 0.898 93 P HA -0.267 nan 4.420 nan 0.000 0.216 93 P C 1.274 178.580 177.300 0.010 0.000 1.154 93 P CA 2.205 65.311 63.100 0.010 0.000 0.865 93 P CB -0.418 31.285 31.700 0.005 0.000 0.789 94 A N 0.053 122.877 122.820 0.007 0.000 1.933 94 A HA -0.229 4.093 4.320 0.002 0.000 0.218 94 A C 2.000 179.588 177.584 0.007 0.000 1.175 94 A CA 1.693 53.733 52.037 0.007 0.000 0.628 94 A CB -1.033 17.969 19.000 0.004 0.000 0.814 94 A HN 0.280 nan 8.150 nan 0.000 0.444 95 E N -0.380 119.823 120.200 0.004 0.000 2.385 95 E HA 0.176 4.527 4.350 0.002 0.000 0.194 95 E C 2.001 178.606 176.600 0.007 0.000 1.013 95 E CA 0.478 56.880 56.400 0.003 0.000 0.866 95 E CB -0.143 29.554 29.700 -0.004 0.000 0.832 95 E HN 0.586 nan 8.360 nan 0.000 0.500 96 A N 1.680 124.507 122.820 0.012 0.000 2.015 96 A HA -0.142 4.180 4.320 0.002 0.000 0.219 96 A C 2.135 179.734 177.584 0.025 0.000 1.163 96 A CA 1.059 53.108 52.037 0.021 0.000 0.646 96 A CB -0.215 18.801 19.000 0.028 0.000 0.806 96 A HN 0.075 nan 8.150 nan 0.000 0.448 97 E N -0.273 119.940 120.200 0.023 0.000 2.150 97 E HA -0.103 4.248 4.350 0.002 0.000 0.193 97 E C 1.930 178.543 176.600 0.021 0.000 0.985 97 E CA 1.191 57.606 56.400 0.025 0.000 0.814 97 E CB -0.376 29.337 29.700 0.022 0.000 0.752 97 E HN 0.756 nan 8.360 nan 0.000 0.466 98 R N -0.469 120.041 120.500 0.016 0.000 2.310 98 R HA 0.208 4.549 4.340 0.002 0.000 0.202 98 R C 0.285 176.594 176.300 0.015 0.000 0.933 98 R CA -0.190 55.919 56.100 0.014 0.000 1.054 98 R CB -0.071 30.234 30.300 0.008 0.000 0.985 98 R HN 0.141 nan 8.270 nan 0.000 0.489 99 L N 1.221 122.455 121.223 0.018 0.000 2.369 99 L HA 0.284 4.625 4.340 0.002 0.000 0.279 99 L C 0.307 177.193 176.870 0.025 0.000 1.108 99 L CA 0.330 55.181 54.840 0.019 0.000 0.852 99 L CB 0.978 43.049 42.059 0.020 0.000 1.169 99 L HN 0.042 nan 8.230 nan 0.000 0.452 100 G N 4.170 112.986 108.800 0.026 0.000 2.788 100 G HA2 0.487 4.449 3.960 0.002 0.000 0.293 100 G HA3 0.487 4.449 3.960 0.002 0.000 0.293 100 G C -2.272 172.652 174.900 0.039 0.000 1.305 100 G CA -0.997 44.122 45.100 0.031 0.000 1.005 100 G HN 0.434 nan 8.290 nan 0.000 0.496 101 P HA -0.158 nan 4.420 nan 0.000 0.217 101 P C 2.177 179.527 177.300 0.083 0.000 1.158 101 P CA 0.777 63.908 63.100 0.052 0.000 0.887 101 P CB 0.157 31.881 31.700 0.039 0.000 0.792 102 L N -0.428 120.850 121.223 0.091 0.000 2.013 102 L HA -0.263 4.079 4.340 0.002 0.000 0.212 102 L C 2.127 179.064 176.870 0.112 0.000 1.073 102 L CA 2.096 57.027 54.840 0.152 0.000 0.753 102 L CB -1.579 40.552 42.059 0.121 0.000 0.890 102 L HN -0.094 nan 8.230 nan 0.000 0.432 103 Q N -0.985 118.844 119.800 0.047 0.000 2.046 103 Q HA -0.098 4.243 4.340 0.002 0.000 0.200 103 Q C 2.212 178.211 176.000 -0.001 0.000 0.975 103 Q CA 1.978 57.782 55.803 0.001 0.000 0.836 103 Q CB -0.595 28.142 28.738 -0.002 0.000 0.896 103 Q HN 0.450 nan 8.270 nan 0.000 0.428 104 V N 0.788 120.717 119.914 0.025 0.000 2.343 104 V HA -0.289 3.832 4.120 0.002 0.000 0.247 104 V C 2.158 178.273 176.094 0.034 0.000 1.051 104 V CA 1.820 64.135 62.300 0.026 0.000 1.036 104 V CB -1.182 30.664 31.823 0.038 0.000 0.654 104 V HN 0.434 nan 8.190 nan 0.000 0.451 105 A N -0.289 122.581 122.820 0.084 0.000 1.933 105 A HA -0.204 4.118 4.320 0.002 0.000 0.218 105 A C 2.406 180.049 177.584 0.099 0.000 1.175 105 A CA 1.645 53.773 52.037 0.151 0.000 0.628 105 A CB -0.462 18.714 19.000 0.292 0.000 0.814 105 A HN 0.493 nan 8.150 nan 0.000 0.444 106 R N -0.728 119.733 120.500 -0.066 0.000 2.066 106 R HA -0.072 4.269 4.340 0.002 0.000 0.232 106 R C 2.097 178.290 176.300 -0.179 0.000 1.131 106 R CA 1.450 57.358 56.100 -0.319 0.000 0.955 106 R CB -0.625 29.437 30.300 -0.396 0.000 0.851 106 R HN 0.398 nan 8.270 nan 0.000 0.432 107 V N 1.851 121.704 119.914 -0.103 0.000 2.287 107 V HA -0.256 3.866 4.120 0.002 0.000 0.248 107 V C 2.403 178.461 176.094 -0.060 0.000 1.053 107 V CA 1.741 63.996 62.300 -0.074 0.000 1.027 107 V CB -0.451 31.345 31.823 -0.046 0.000 0.646 107 V HN 0.295 nan 8.190 nan 0.000 0.447 108 L N -0.061 121.139 121.223 -0.038 0.000 2.083 108 L HA -0.174 4.167 4.340 0.002 0.000 0.209 108 L C 2.712 179.537 176.870 -0.075 0.000 1.083 108 L CA 1.565 56.386 54.840 -0.032 0.000 0.752 108 L CB -0.825 41.230 42.059 -0.006 0.000 0.899 108 L HN 0.382 nan 8.230 nan 0.000 0.433 109 A N -0.230 122.531 122.820 -0.098 0.000 1.902 109 A HA -0.166 4.155 4.320 0.002 0.000 0.217 109 A C 2.356 179.846 177.584 -0.157 0.000 1.181 109 A CA 1.321 53.258 52.037 -0.168 0.000 0.623 109 A CB -0.237 18.691 19.000 -0.120 0.000 0.818 109 A HN 0.208 nan 8.150 nan 0.000 0.443 110 K N -0.160 120.167 120.400 -0.123 0.000 2.025 110 K HA -0.023 4.298 4.320 0.002 0.000 0.207 110 K C 1.954 178.517 176.600 -0.060 0.000 1.049 110 K CA 1.155 57.386 56.287 -0.094 0.000 0.933 110 K CB -0.693 31.752 32.500 -0.093 0.000 0.714 110 K HN 0.528 nan 8.250 nan 0.000 0.438 111 L N 0.784 121.978 121.223 -0.049 0.000 2.046 111 L HA -0.190 4.151 4.340 0.002 0.000 0.208 111 L C 2.643 179.512 176.870 -0.002 0.000 1.077 111 L CA 1.248 56.076 54.840 -0.020 0.000 0.747 111 L CB -0.692 41.361 42.059 -0.010 0.000 0.896 111 L HN 0.134 nan 8.230 nan 0.000 0.432 112 A N 0.100 122.904 122.820 -0.027 0.000 1.892 112 A HA -0.269 4.052 4.320 0.002 0.000 0.218 112 A C 2.169 179.795 177.584 0.071 0.000 1.188 112 A CA 2.104 54.148 52.037 0.011 0.000 0.631 112 A CB -0.516 18.387 19.000 -0.163 0.000 0.822 112 A HN 0.491 nan 8.150 nan 0.000 0.447 113 E N -0.728 119.474 120.200 0.004 0.000 2.047 113 E HA -0.169 4.183 4.350 0.002 0.000 0.191 113 E C 2.160 178.787 176.600 0.046 0.000 0.987 113 E CA 1.216 57.645 56.400 0.048 0.000 0.799 113 E CB -0.155 29.546 29.700 0.002 0.000 0.752 113 E HN 0.618 nan 8.360 nan 0.000 0.449 114 K N 0.751 121.162 120.400 0.018 0.000 2.063 114 K HA -0.176 4.146 4.320 0.002 0.000 0.208 114 K C 1.277 177.895 176.600 0.031 0.000 1.048 114 K CA 1.212 57.510 56.287 0.017 0.000 0.928 114 K CB 0.209 32.710 32.500 0.002 0.000 0.713 114 K HN 0.008 nan 8.250 nan 0.000 0.442 115 E N 0.187 120.412 120.200 0.042 0.000 2.476 115 E HA -0.012 4.339 4.350 0.002 0.000 0.196 115 E C -0.602 176.035 176.600 0.061 0.000 1.029 115 E CA 0.037 56.464 56.400 0.045 0.000 0.896 115 E CB 0.906 30.631 29.700 0.042 0.000 1.012 115 E HN 0.035 nan 8.360 nan 0.000 0.475 116 K N -0.287 120.162 120.400 0.080 0.000 3.419 116 K HA -0.115 4.207 4.320 0.002 0.000 0.272 116 K C 0.273 176.936 176.600 0.104 0.000 0.973 116 K CA 0.752 57.096 56.287 0.094 0.000 0.749 116 K CB -3.222 29.314 32.500 0.060 0.000 1.403 116 K HN 0.362 nan 8.250 nan 0.000 0.456 117 V N -2.473 117.539 119.914 0.164 0.000 2.743 117 V HA 0.509 4.630 4.120 0.002 0.000 0.301 117 V C 1.121 177.303 176.094 0.147 0.000 1.057 117 V CA -0.338 62.056 62.300 0.156 0.000 1.006 117 V CB 1.993 33.920 31.823 0.173 0.000 1.024 117 V HN 0.356 nan 8.190 nan 0.000 0.473 118 D N 1.645 122.067 120.400 0.036 0.000 2.355 118 D HA 0.219 4.861 4.640 0.002 0.000 0.206 118 D C -0.003 176.215 176.300 -0.136 0.000 1.010 118 D CA 0.790 54.724 54.000 -0.111 0.000 0.875 118 D CB 1.344 42.091 40.800 -0.089 0.000 0.966 118 D HN 0.488 nan 8.370 nan 0.000 0.512 119 L N 0.842 122.087 121.223 0.038 0.000 2.505 119 L HA 0.290 4.631 4.340 0.002 0.000 0.266 119 L C -1.626 175.352 176.870 0.181 0.000 0.954 119 L CA -0.702 54.191 54.840 0.087 0.000 0.852 119 L CB 2.316 44.392 42.059 0.029 0.000 1.282 119 L HN -0.358 nan 8.230 nan 0.000 0.403 120 V N 6.015 126.081 119.914 0.252 0.000 2.370 120 V HA 0.468 4.589 4.120 0.002 0.000 0.279 120 V C 0.059 176.225 176.094 0.120 0.000 1.029 120 V CA -0.398 62.010 62.300 0.179 0.000 0.870 120 V CB 1.276 33.199 31.823 0.166 0.000 0.984 120 V HN 0.651 nan 8.190 nan 0.000 0.451 121 L N 6.173 127.450 121.223 0.091 0.000 2.295 121 L HA 0.660 5.002 4.340 0.002 0.000 0.285 121 L C -0.833 176.081 176.870 0.073 0.000 1.035 121 L CA -0.315 54.570 54.840 0.075 0.000 0.806 121 L CB 1.608 43.706 42.059 0.065 0.000 1.214 121 L HN 0.488 nan 8.230 nan 0.000 0.426 122 L N 2.067 123.335 121.223 0.074 0.000 2.341 122 L HA 0.712 5.054 4.340 0.002 0.000 0.254 122 L C 0.420 177.350 176.870 0.100 0.000 1.040 122 L CA -0.386 54.501 54.840 0.078 0.000 0.837 122 L CB 1.310 43.408 42.059 0.065 0.000 1.425 122 L HN 0.473 nan 8.230 nan 0.000 0.414 123 G N -0.596 108.277 108.800 0.121 0.000 2.539 123 G HA2 0.354 4.315 3.960 0.002 0.000 0.258 123 G HA3 0.354 4.315 3.960 0.002 0.000 0.258 123 G C 0.537 175.483 174.900 0.077 0.000 1.202 123 G CA -0.081 45.128 45.100 0.180 0.000 0.851 123 G HN 0.856 nan 8.290 nan 0.000 0.556 124 K N -1.005 119.397 120.400 0.005 0.000 2.288 124 K HA 0.004 4.325 4.320 0.002 0.000 0.201 124 K C 0.835 177.309 176.600 -0.211 0.000 1.048 124 K CA 1.230 57.482 56.287 -0.058 0.000 0.956 124 K CB -0.046 32.477 32.500 0.037 0.000 0.746 124 K HN 0.687 nan 8.250 nan 0.000 0.461 125 Q N -0.803 118.736 119.800 -0.436 0.000 2.578 125 Q HA 0.567 4.908 4.340 0.002 0.000 0.284 125 Q C -1.887 174.039 176.000 -0.123 0.000 0.960 125 Q CA -1.081 54.545 55.803 -0.296 0.000 0.809 125 Q CB 1.408 29.939 28.738 -0.345 0.000 1.462 125 Q HN 0.065 nan 8.270 nan 0.000 0.392 126 A N 1.664 124.478 122.820 -0.010 0.000 2.301 126 A HA 0.551 4.872 4.320 0.002 0.000 0.312 126 A C 0.695 178.330 177.584 0.085 0.000 1.182 126 A CA -0.871 51.215 52.037 0.080 0.000 0.826 126 A CB -0.063 18.976 19.000 0.065 0.000 1.134 126 A HN 0.870 nan 8.150 nan 0.000 0.501 127 I N -0.570 120.084 120.570 0.141 0.000 3.291 127 I HA 0.021 4.193 4.170 0.002 0.000 0.279 127 I C 0.991 177.155 176.117 0.079 0.000 1.294 127 I CA 1.037 62.417 61.300 0.133 0.000 1.428 127 I CB -0.385 37.717 38.000 0.170 0.000 1.070 127 I HN 0.610 nan 8.210 nan 0.000 0.478 128 D N 2.087 122.524 120.400 0.062 0.000 2.394 128 D HA -0.197 4.444 4.640 0.002 0.000 0.237 128 D C 1.596 177.916 176.300 0.034 0.000 1.028 128 D CA 1.465 55.490 54.000 0.042 0.000 0.937 128 D CB -0.942 39.881 40.800 0.039 0.000 1.072 128 D HN 0.514 nan 8.370 nan 0.000 0.457 129 D N -0.656 119.764 120.400 0.033 0.000 2.312 129 D HA -0.104 4.537 4.640 0.002 0.000 0.211 129 D C 0.118 176.425 176.300 0.012 0.000 0.964 129 D CA 0.538 54.552 54.000 0.023 0.000 0.877 129 D CB -0.523 40.292 40.800 0.025 0.000 0.924 129 D HN 0.065 nan 8.370 nan 0.000 0.515 130 D N -1.362 119.043 120.400 0.008 0.000 2.811 130 D HA -0.198 4.444 4.640 0.002 0.000 0.231 130 D C 0.713 176.996 176.300 -0.028 0.000 1.157 130 D CA 0.544 54.535 54.000 -0.014 0.000 0.716 130 D CB -1.469 39.326 40.800 -0.007 0.000 1.077 130 D HN 0.393 nan 8.370 nan 0.000 0.428 131 C N -0.106 119.182 119.300 -0.019 0.000 2.476 131 C HA -0.018 4.443 4.460 0.002 0.000 0.278 131 C C 1.564 176.540 174.990 -0.022 0.000 1.274 131 C CA 0.886 59.896 59.018 -0.013 0.000 1.713 131 C CB -1.101 26.640 27.740 0.002 0.000 2.039 131 C HN 0.757 nan 8.230 nan 0.000 0.484 132 N N -0.275 118.403 118.700 -0.036 0.000 2.671 132 N HA -0.222 4.519 4.740 0.002 0.000 0.261 132 N C 0.350 175.875 175.510 0.025 0.000 1.053 132 N CA 0.296 53.335 53.050 -0.020 0.000 0.732 132 N CB -0.376 38.081 38.487 -0.050 0.000 0.887 132 N HN 0.711 nan 8.380 nan 0.000 0.546 133 Q N -1.678 118.132 119.800 0.016 0.000 2.427 133 Q HA 0.048 4.389 4.340 0.002 0.000 0.249 133 Q C 1.536 177.540 176.000 0.007 0.000 0.783 133 Q CA 0.546 56.356 55.803 0.011 0.000 0.978 133 Q CB 0.157 28.899 28.738 0.007 0.000 1.273 133 Q HN 0.428 nan 8.270 nan 0.000 0.524 134 T N 0.795 115.360 114.554 0.018 0.000 2.652 134 T HA -0.189 4.162 4.350 0.002 0.000 0.267 134 T C 1.761 176.472 174.700 0.018 0.000 1.039 134 T CA 1.670 63.786 62.100 0.028 0.000 1.153 134 T CB -0.712 68.178 68.868 0.037 0.000 0.863 134 T HN 0.503 nan 8.240 nan 0.000 0.428 135 G N 1.114 109.924 108.800 0.015 0.000 2.459 135 G HA2 -0.269 3.692 3.960 0.002 0.000 0.217 135 G HA3 -0.269 3.692 3.960 0.002 0.000 0.217 135 G C 1.565 176.453 174.900 -0.020 0.000 1.183 135 G CA 1.069 46.174 45.100 0.008 0.000 0.776 135 G HN 0.444 nan 8.290 nan 0.000 0.552 136 Q N -0.142 119.634 119.800 -0.040 0.000 2.061 136 Q HA 0.001 4.343 4.340 0.002 0.000 0.204 136 Q C 2.682 178.612 176.000 -0.116 0.000 0.984 136 Q CA 1.632 57.391 55.803 -0.073 0.000 0.846 136 Q CB -0.313 28.386 28.738 -0.065 0.000 0.902 136 Q HN 0.500 nan 8.270 nan 0.000 0.421 137 M N -0.535 118.992 119.600 -0.122 0.000 2.132 137 M HA -0.147 4.335 4.480 0.002 0.000 0.263 137 M C 2.027 178.199 176.300 -0.213 0.000 1.065 137 M CA 1.446 56.602 55.300 -0.241 0.000 1.122 137 M CB -0.421 32.097 32.600 -0.136 0.000 1.365 137 M HN 0.229 nan 8.290 nan 0.000 0.411 138 T N 1.134 115.669 114.554 -0.030 0.000 2.622 138 T HA -0.145 4.206 4.350 0.002 0.000 0.266 138 T C 1.941 176.595 174.700 -0.078 0.000 1.047 138 T CA 1.731 63.843 62.100 0.019 0.000 1.159 138 T CB -0.463 68.407 68.868 0.002 0.000 0.863 138 T HN 0.503 nan 8.240 nan 0.000 0.422 139 A N 1.477 124.253 122.820 -0.072 0.000 1.903 139 A HA -0.066 4.255 4.320 0.002 0.000 0.219 139 A C 2.630 180.158 177.584 -0.093 0.000 1.191 139 A CA 2.277 54.286 52.037 -0.046 0.000 0.638 139 A CB -1.539 17.466 19.000 0.009 0.000 0.823 139 A HN 0.545 nan 8.150 nan 0.000 0.451 140 G N -1.531 107.167 108.800 -0.170 0.000 2.440 140 G HA2 -0.161 3.800 3.960 0.002 0.000 0.218 140 G HA3 -0.161 3.800 3.960 0.002 0.000 0.218 140 G C 1.308 176.072 174.900 -0.226 0.000 1.154 140 G CA 1.153 46.109 45.100 -0.240 0.000 0.767 140 G HN 0.417 nan 8.290 nan 0.000 0.552 141 F N 0.484 120.370 119.950 -0.107 0.000 2.186 141 F HA 0.161 4.688 4.527 0.001 0.000 0.299 141 F C 2.490 178.181 175.800 -0.182 0.000 1.090 141 F CA 0.470 58.395 58.000 -0.125 0.000 1.307 141 F CB -0.372 38.552 39.000 -0.127 0.000 1.019 141 F HN 0.028 nan 8.300 nan 0.000 0.489 142 L N -0.682 120.459 121.223 -0.136 0.000 2.418 142 L HA -0.053 4.289 4.340 0.002 0.000 0.218 142 L C 0.148 176.898 176.870 -0.200 0.000 1.125 142 L CA 0.489 55.076 54.840 -0.421 0.000 0.835 142 L CB -0.461 40.892 42.059 -1.177 0.000 0.953 142 L HN 0.107 nan 8.230 nan 0.000 0.454 143 D N -1.002 119.375 120.400 -0.038 0.000 2.723 143 D HA -0.194 4.447 4.640 0.002 0.000 0.236 143 D C -0.795 175.684 176.300 0.299 0.000 1.138 143 D CA 0.718 54.777 54.000 0.097 0.000 0.676 143 D CB -0.870 39.994 40.800 0.107 0.000 1.069 143 D HN 0.207 nan 8.370 nan 0.000 0.430 144 W N 0.593 121.890 121.300 -0.005 0.000 2.578 144 W HA 0.416 5.077 4.660 0.000 0.000 0.353 144 W C -1.722 174.782 176.519 -0.025 0.000 1.088 144 W CA -2.277 55.062 57.345 -0.010 0.000 1.235 144 W CB -0.448 29.011 29.460 -0.003 0.000 1.362 144 W HN -0.153 nan 8.180 nan 0.000 0.592 145 P HA 0.083 nan 4.420 nan 0.000 0.272 145 P C -1.019 176.329 177.300 0.080 0.000 1.223 145 P CA -0.083 63.064 63.100 0.080 0.000 0.784 145 P CB 1.069 32.782 31.700 0.021 0.000 0.923 146 Q N 0.521 120.332 119.800 0.018 0.000 2.337 146 Q HA 0.680 5.022 4.340 0.002 0.000 0.266 146 Q C -0.660 175.301 176.000 -0.065 0.000 1.023 146 Q CA -1.111 54.682 55.803 -0.016 0.000 0.829 146 Q CB 1.826 30.533 28.738 -0.052 0.000 1.306 146 Q HN 0.505 nan 8.270 nan 0.000 0.449 147 G N 2.112 110.870 108.800 -0.071 0.000 3.114 147 G HA2 0.393 4.355 3.960 0.002 0.000 0.320 147 G HA3 0.393 4.355 3.960 0.002 0.000 0.320 147 G C -0.292 174.520 174.900 -0.148 0.000 1.453 147 G CA -0.449 44.592 45.100 -0.098 0.000 1.084 147 G HN 0.700 nan 8.290 nan 0.000 0.516 148 T N -0.740 113.622 114.554 -0.321 0.000 2.922 148 T HA 0.493 4.845 4.350 0.002 0.000 0.285 148 T C 0.455 174.870 174.700 -0.474 0.000 1.005 148 T CA -0.550 61.228 62.100 -0.536 0.000 1.061 148 T CB 0.769 68.964 68.868 -1.122 0.000 1.007 148 T HN 1.052 nan 8.240 nan 0.000 0.502 149 F N -2.113 117.836 119.950 -0.002 0.000 3.074 149 F HA -0.126 4.403 4.527 0.003 0.000 0.287 149 F C 0.882 176.698 175.800 0.026 0.000 0.932 149 F CA -0.577 57.427 58.000 0.007 0.000 0.995 149 F CB -2.804 36.193 39.000 -0.004 0.000 0.966 149 F HN 1.014 nan 8.300 nan 0.000 0.721 150 A N 0.379 123.284 122.820 0.142 0.000 2.477 150 A HA 0.547 4.869 4.320 0.002 0.000 0.246 150 A C 1.237 178.883 177.584 0.104 0.000 1.078 150 A CA 0.388 52.480 52.037 0.091 0.000 0.770 150 A CB 0.357 19.391 19.000 0.056 0.000 1.011 150 A HN 0.945 nan 8.150 nan 0.000 0.494 151 S N 0.740 116.489 115.700 0.080 0.000 2.559 151 S HA 0.275 4.747 4.470 0.002 0.000 0.226 151 S C 0.329 174.956 174.600 0.046 0.000 1.030 151 S CA 0.085 58.325 58.200 0.067 0.000 0.956 151 S CB 0.105 63.344 63.200 0.064 0.000 0.900 151 S HN 0.835 nan 8.310 nan 0.000 0.510 152 Q N 0.478 120.302 119.800 0.039 0.000 2.309 152 Q HA 0.628 4.969 4.340 0.002 0.000 0.273 152 Q C -2.302 173.712 176.000 0.022 0.000 1.040 152 Q CA -0.564 55.255 55.803 0.027 0.000 0.834 152 Q CB 2.559 31.310 28.738 0.021 0.000 1.345 152 Q HN 0.199 nan 8.270 nan 0.000 0.414 153 V N 2.213 122.138 119.914 0.018 0.000 2.588 153 V HA 0.626 4.747 4.120 0.002 0.000 0.304 153 V C -0.875 175.224 176.094 0.007 0.000 1.042 153 V CA -0.411 61.897 62.300 0.013 0.000 0.877 153 V CB 2.229 34.062 31.823 0.016 0.000 0.996 153 V HN 0.854 nan 8.190 nan 0.000 0.425 154 T N 5.724 120.279 114.554 0.002 0.000 2.949 154 T HA 0.506 4.857 4.350 0.002 0.000 0.300 154 T C -0.506 174.190 174.700 -0.008 0.000 0.988 154 T CA -0.387 61.712 62.100 -0.002 0.000 0.993 154 T CB 1.046 69.913 68.868 -0.002 0.000 0.984 154 T HN 0.355 nan 8.240 nan 0.000 0.442 155 L N 3.324 124.541 121.223 -0.009 0.000 2.361 155 L HA 0.328 4.669 4.340 0.002 0.000 0.278 155 L C 0.775 177.636 176.870 -0.016 0.000 1.113 155 L CA 0.084 54.914 54.840 -0.015 0.000 0.849 155 L CB 0.477 42.527 42.059 -0.015 0.000 1.155 155 L HN 0.656 nan 8.230 nan 0.000 0.452 156 E N 3.493 123.680 120.200 -0.021 0.000 3.406 156 E HA 0.284 4.635 4.350 0.002 0.000 0.210 156 E C 0.701 177.287 176.600 -0.024 0.000 1.167 156 E CA 0.109 56.498 56.400 -0.020 0.000 1.132 156 E CB 1.084 30.773 29.700 -0.019 0.000 1.309 156 E HN 0.929 nan 8.360 nan 0.000 0.424 157 G N 3.242 112.028 108.800 -0.023 0.000 2.687 157 G HA2 -0.368 3.594 3.960 0.002 0.000 0.303 157 G HA3 -0.368 3.594 3.960 0.002 0.000 0.303 157 G C 0.496 175.375 174.900 -0.036 0.000 1.209 157 G CA 0.411 45.495 45.100 -0.026 0.000 0.968 157 G HN 0.567 nan 8.290 nan 0.000 0.549 158 D N 1.564 121.939 120.400 -0.042 0.000 2.427 158 D HA 0.299 4.941 4.640 0.002 0.000 0.224 158 D C 0.482 176.742 176.300 -0.066 0.000 1.157 158 D CA 0.409 54.374 54.000 -0.057 0.000 0.828 158 D CB 0.221 40.987 40.800 -0.057 0.000 0.974 158 D HN 0.479 nan 8.370 nan 0.000 0.498 159 K N 0.261 120.629 120.400 -0.054 0.000 2.477 159 K HA 0.496 4.817 4.320 0.002 0.000 0.255 159 K C -0.984 175.590 176.600 -0.044 0.000 0.952 159 K CA -0.797 55.459 56.287 -0.052 0.000 0.826 159 K CB 2.940 35.416 32.500 -0.040 0.000 1.331 159 K HN 0.011 nan 8.250 nan 0.000 0.437 160 L N 1.564 122.761 121.223 -0.043 0.000 2.333 160 L HA 0.401 4.742 4.340 0.002 0.000 0.280 160 L C -0.352 176.504 176.870 -0.024 0.000 1.004 160 L CA -0.640 54.181 54.840 -0.032 0.000 0.820 160 L CB 1.704 43.743 42.059 -0.034 0.000 1.247 160 L HN 0.375 nan 8.230 nan 0.000 0.416 161 K N 3.545 123.935 120.400 -0.017 0.000 2.240 161 K HA 0.566 4.888 4.320 0.002 0.000 0.271 161 K C -1.526 175.070 176.600 -0.007 0.000 1.018 161 K CA -0.489 55.791 56.287 -0.012 0.000 0.874 161 K CB 1.512 34.006 32.500 -0.009 0.000 1.098 161 K HN 0.329 nan 8.250 nan 0.000 0.458 162 V N 4.539 124.449 119.914 -0.007 0.000 2.444 162 V HA 0.231 4.353 4.120 0.002 0.000 0.294 162 V C -0.561 175.534 176.094 0.002 0.000 1.022 162 V CA -0.897 61.402 62.300 -0.003 0.000 0.850 162 V CB 1.671 33.487 31.823 -0.011 0.000 0.992 162 V HN 0.775 nan 8.190 nan 0.000 0.426 163 E N 4.832 125.040 120.200 0.013 0.000 2.200 163 E HA 0.534 4.886 4.350 0.002 0.000 0.283 163 E C -0.657 175.965 176.600 0.035 0.000 1.015 163 E CA -0.545 55.868 56.400 0.021 0.000 0.819 163 E CB 1.622 31.336 29.700 0.024 0.000 1.081 163 E HN 0.531 nan 8.360 nan 0.000 0.397 164 R N 1.118 121.643 120.500 0.042 0.000 2.740 164 R HA 0.576 4.918 4.340 0.002 0.000 0.282 164 R C -0.747 175.620 176.300 0.112 0.000 0.969 164 R CA -0.969 55.176 56.100 0.075 0.000 0.918 164 R CB 1.719 32.042 30.300 0.037 0.000 1.175 164 R HN 0.459 nan 8.270 nan 0.000 0.464 165 A N 3.708 126.634 122.820 0.175 0.000 2.362 165 A HA 0.497 4.819 4.320 0.002 0.000 0.276 165 A C 0.248 177.951 177.584 0.197 0.000 1.153 165 A CA -0.456 51.671 52.037 0.150 0.000 0.813 165 A CB -0.158 18.911 19.000 0.115 0.000 1.081 165 A HN 0.771 nan 8.150 nan 0.000 0.507 166 I N -1.372 119.271 120.570 0.121 0.000 3.206 166 I HA 0.505 4.677 4.170 0.002 0.000 0.313 166 I C 0.049 176.199 176.117 0.056 0.000 1.103 166 I CA -1.008 60.361 61.300 0.115 0.000 0.985 166 I CB 1.309 39.367 38.000 0.096 0.000 1.240 166 I HN 0.426 nan 8.210 nan 0.000 0.464 167 D N 2.204 122.629 120.400 0.042 0.000 2.144 167 D HA -0.080 4.561 4.640 0.002 0.000 0.199 167 D C 1.890 178.200 176.300 0.017 0.000 0.984 167 D CA 1.936 55.946 54.000 0.017 0.000 0.834 167 D CB -0.039 40.768 40.800 0.012 0.000 0.955 167 D HN 0.899 nan 8.370 nan 0.000 0.465 168 G N -0.794 108.019 108.800 0.022 0.000 2.985 168 G HA2 0.372 4.334 3.960 0.002 0.000 0.209 168 G HA3 0.372 4.334 3.960 0.002 0.000 0.209 168 G C 0.820 175.731 174.900 0.019 0.000 1.165 168 G CA 0.619 45.730 45.100 0.018 0.000 0.776 168 G HN 0.554 nan 8.290 nan 0.000 0.541 169 G N -0.687 108.128 108.800 0.024 0.000 2.350 169 G HA2 0.112 4.073 3.960 0.002 0.000 0.085 169 G HA3 0.112 4.073 3.960 0.002 0.000 0.085 169 G C -1.158 173.764 174.900 0.036 0.000 1.159 169 G CA -0.628 44.487 45.100 0.026 0.000 1.146 169 G HN 0.342 nan 8.290 nan 0.000 0.449 170 L N 1.236 122.479 121.223 0.034 0.000 2.333 170 L HA 0.781 5.123 4.340 0.002 0.000 0.263 170 L C -0.198 176.692 176.870 0.033 0.000 1.014 170 L CA -0.875 53.989 54.840 0.040 0.000 0.820 170 L CB 2.297 44.376 42.059 0.034 0.000 1.352 170 L HN 0.962 nan 8.230 nan 0.000 0.421 171 E N -0.249 119.972 120.200 0.034 0.000 2.408 171 E HA 0.644 4.995 4.350 0.002 0.000 0.275 171 E C -1.693 174.916 176.600 0.015 0.000 0.935 171 E CA -0.774 55.639 56.400 0.022 0.000 0.775 171 E CB 2.377 32.089 29.700 0.019 0.000 1.277 171 E HN 0.404 nan 8.360 nan 0.000 0.455 172 T N 1.967 116.525 114.554 0.008 0.000 2.824 172 T HA 0.525 4.877 4.350 0.002 0.000 0.282 172 T C -0.281 174.417 174.700 -0.004 0.000 0.993 172 T CA -0.644 61.457 62.100 0.003 0.000 0.967 172 T CB 0.553 69.423 68.868 0.003 0.000 0.960 172 T HN 0.360 nan 8.240 nan 0.000 0.441 173 L N 1.918 123.135 121.223 -0.010 0.000 2.301 173 L HA 0.717 5.059 4.340 0.002 0.000 0.264 173 L C 0.023 176.883 176.870 -0.017 0.000 1.016 173 L CA -1.284 53.547 54.840 -0.016 0.000 0.821 173 L CB 2.116 44.160 42.059 -0.025 0.000 1.346 173 L HN 0.423 nan 8.230 nan 0.000 0.429 174 R N 1.535 122.024 120.500 -0.019 0.000 2.393 174 R HA 0.685 5.027 4.340 0.002 0.000 0.315 174 R C -1.671 174.613 176.300 -0.027 0.000 0.952 174 R CA -0.478 55.609 56.100 -0.022 0.000 0.842 174 R CB 1.074 31.362 30.300 -0.020 0.000 1.163 174 R HN 0.569 nan 8.270 nan 0.000 0.450 175 L N 3.687 124.891 121.223 -0.033 0.000 2.317 175 L HA 0.491 4.833 4.340 0.002 0.000 0.281 175 L C 0.015 176.851 176.870 -0.057 0.000 1.024 175 L CA -0.968 53.848 54.840 -0.040 0.000 0.810 175 L CB 1.757 43.794 42.059 -0.037 0.000 1.240 175 L HN 0.498 nan 8.230 nan 0.000 0.427 176 K N 2.731 123.092 120.400 -0.065 0.000 2.379 176 K HA 0.352 4.674 4.320 0.002 0.000 0.284 176 K C -0.527 175.984 176.600 -0.148 0.000 1.044 176 K CA -0.392 55.841 56.287 -0.089 0.000 0.974 176 K CB 0.613 33.066 32.500 -0.077 0.000 0.962 176 K HN 0.483 nan 8.250 nan 0.000 0.474 177 L N 6.321 127.443 121.223 -0.169 0.000 2.439 177 L HA 0.211 4.552 4.340 0.002 0.000 0.269 177 L C -1.725 174.920 176.870 -0.374 0.000 1.179 177 L CA -1.904 52.777 54.840 -0.265 0.000 0.828 177 L CB 0.308 42.245 42.059 -0.203 0.000 1.106 177 L HN 0.618 nan 8.230 nan 0.000 0.467 178 P HA 0.418 nan 4.420 nan 0.000 0.278 178 P C -1.201 175.495 177.300 -1.006 0.000 1.238 178 P CA -0.394 62.060 63.100 -1.076 0.000 0.794 178 P CB 1.465 31.988 31.700 -1.962 0.000 0.955 179 A N 1.572 124.101 122.820 -0.485 0.000 2.566 179 A HA 0.686 5.008 4.320 0.002 0.000 0.292 179 A C -1.302 176.431 177.584 0.250 0.000 1.112 179 A CA -0.619 51.407 52.037 -0.018 0.000 0.707 179 A CB 1.387 20.355 19.000 -0.053 0.000 1.302 179 A HN 0.291 nan 8.150 nan 0.000 0.409 180 V N 0.470 120.534 119.914 0.250 0.000 2.555 180 V HA 0.675 4.797 4.120 0.002 0.000 0.302 180 V C -0.655 175.489 176.094 0.082 0.000 1.038 180 V CA -0.480 61.934 62.300 0.190 0.000 0.887 180 V CB 1.588 33.509 31.823 0.163 0.000 0.991 180 V HN 0.727 nan 8.190 nan 0.000 0.434 181 V N 3.117 123.070 119.914 0.064 0.000 2.760 181 V HA 0.660 4.781 4.120 0.002 0.000 0.309 181 V C -0.095 176.022 176.094 0.039 0.000 1.077 181 V CA -0.455 61.864 62.300 0.031 0.000 0.910 181 V CB 2.575 34.417 31.823 0.033 0.000 1.008 181 V HN 1.025 nan 8.190 nan 0.000 0.424 182 T N 1.659 116.227 114.554 0.024 0.000 2.829 182 T HA 0.847 5.198 4.350 0.002 0.000 0.280 182 T C -0.305 174.458 174.700 0.104 0.000 0.999 182 T CA -0.399 61.738 62.100 0.062 0.000 0.983 182 T CB 1.794 70.696 68.868 0.056 0.000 0.968 182 T HN 1.096 nan 8.240 nan 0.000 0.446 183 A N 2.860 125.765 122.820 0.142 0.000 2.274 183 A HA 0.581 4.902 4.320 0.002 0.000 0.309 183 A C 0.009 177.756 177.584 0.272 0.000 1.226 183 A CA -0.684 51.458 52.037 0.175 0.000 0.853 183 A CB 0.281 19.374 19.000 0.156 0.000 1.146 183 A HN 0.986 nan 8.150 nan 0.000 0.518 184 D N 1.527 122.076 120.400 0.248 0.000 2.354 184 D HA 0.264 4.906 4.640 0.002 0.000 0.247 184 D C 1.186 177.650 176.300 0.272 0.000 1.138 184 D CA -0.359 53.820 54.000 0.298 0.000 0.958 184 D CB 0.564 41.491 40.800 0.211 0.000 1.144 184 D HN 0.370 nan 8.370 nan 0.000 0.458 185 L N 1.433 122.816 121.223 0.268 0.000 2.191 185 L HA -0.103 4.239 4.340 0.002 0.000 0.212 185 L C 2.128 179.004 176.870 0.011 0.000 1.103 185 L CA 0.773 55.621 54.840 0.013 0.000 0.769 185 L CB -0.275 41.740 42.059 -0.073 0.000 0.908 185 L HN 0.396 nan 8.230 nan 0.000 0.438 186 R N -0.329 120.203 120.500 0.053 0.000 2.280 186 R HA -0.084 4.257 4.340 0.002 0.000 0.207 186 R C 1.947 178.268 176.300 0.035 0.000 1.043 186 R CA 0.498 56.619 56.100 0.035 0.000 1.006 186 R CB -0.626 29.700 30.300 0.044 0.000 0.885 186 R HN 0.253 nan 8.270 nan 0.000 0.467 187 L N 1.465 122.718 121.223 0.050 0.000 1.989 187 L HA -0.151 4.190 4.340 0.002 0.000 0.211 187 L C 0.752 177.638 176.870 0.026 0.000 1.071 187 L CA 1.812 56.680 54.840 0.047 0.000 0.749 187 L CB -0.217 41.881 42.059 0.065 0.000 0.890 187 L HN 0.380 nan 8.230 nan 0.000 0.431 188 N N -3.551 115.157 118.700 0.014 0.000 3.179 188 N HA 0.092 4.834 4.740 0.002 0.000 0.250 188 N C -1.591 173.912 175.510 -0.012 0.000 1.507 188 N CA -0.675 52.378 53.050 0.004 0.000 0.883 188 N CB 1.272 39.765 38.487 0.009 0.000 1.435 188 N HN -0.227 nan 8.380 nan 0.000 0.532 189 E N 0.632 120.826 120.200 -0.011 0.000 2.102 189 E HA 0.385 4.736 4.350 0.002 0.000 0.263 189 E C -2.551 174.043 176.600 -0.010 0.000 0.894 189 E CA -1.419 54.970 56.400 -0.019 0.000 0.746 189 E CB 1.068 30.759 29.700 -0.014 0.000 1.129 189 E HN 0.426 nan 8.360 nan 0.000 0.416 190 P HA -0.007 nan 4.420 nan 0.000 0.265 190 P C 0.170 177.478 177.300 0.014 0.000 1.187 190 P CA 0.003 63.099 63.100 -0.007 0.000 0.766 190 P CB 0.389 32.075 31.700 -0.024 0.000 0.820 191 R N 2.637 123.150 120.500 0.023 0.000 2.615 191 R HA 0.229 4.570 4.340 0.002 0.000 0.270 191 R C -0.597 175.753 176.300 0.083 0.000 1.081 191 R CA -0.462 55.669 56.100 0.052 0.000 1.154 191 R CB 0.083 30.406 30.300 0.038 0.000 1.063 191 R HN 0.344 nan 8.270 nan 0.000 0.519 192 Y N 1.016 121.311 120.300 -0.009 0.000 2.335 192 Y HA 0.309 4.861 4.550 0.003 0.000 0.331 192 Y C -0.412 175.487 175.900 -0.003 0.000 1.094 192 Y CA -0.252 57.845 58.100 -0.006 0.000 1.253 192 Y CB 0.956 39.413 38.460 -0.004 0.000 1.203 192 Y HN 0.807 nan 8.280 nan 0.000 0.508 193 A N 5.769 128.274 122.820 -0.525 0.000 2.343 193 A HA 0.349 4.670 4.320 0.002 0.000 0.305 193 A C 0.348 177.638 177.584 -0.490 0.000 1.308 193 A CA -0.085 51.724 52.037 -0.380 0.000 0.949 193 A CB -0.854 17.974 19.000 -0.286 0.000 1.148 193 A HN 0.845 nan 8.150 nan 0.000 0.545 194 T N 0.969 115.435 114.554 -0.148 0.000 2.860 194 T HA 0.297 4.649 4.350 0.002 0.000 0.299 194 T C 1.287 175.970 174.700 -0.029 0.000 1.045 194 T CA -0.354 61.752 62.100 0.009 0.000 1.071 194 T CB 0.276 69.192 68.868 0.081 0.000 0.985 194 T HN 0.388 nan 8.240 nan 0.000 0.537 195 L N 1.872 123.107 121.223 0.021 0.000 2.042 195 L HA -0.005 4.337 4.340 0.002 0.000 0.210 195 L C -0.419 176.451 176.870 0.001 0.000 1.076 195 L CA 1.321 56.165 54.840 0.007 0.000 0.749 195 L CB -1.649 40.427 42.059 0.029 0.000 0.893 195 L HN 0.561 nan 8.230 nan 0.000 0.432 196 P HA -0.181 nan 4.420 nan 0.000 0.214 196 P C 0.937 178.234 177.300 -0.005 0.000 1.163 196 P CA 1.658 64.761 63.100 0.005 0.000 0.889 196 P CB -0.143 31.564 31.700 0.012 0.000 0.790 197 N N -0.923 117.771 118.700 -0.011 0.000 2.149 197 N HA -0.124 4.618 4.740 0.002 0.000 0.188 197 N C 1.705 177.196 175.510 -0.032 0.000 1.019 197 N CA 0.808 53.844 53.050 -0.022 0.000 0.857 197 N CB -0.561 37.908 38.487 -0.030 0.000 0.997 197 N HN 0.104 nan 8.380 nan 0.000 0.426 198 I N 0.178 120.722 120.570 -0.042 0.000 2.252 198 I HA -0.221 3.950 4.170 0.002 0.000 0.245 198 I C 1.905 178.006 176.117 -0.026 0.000 1.102 198 I CA 0.767 62.041 61.300 -0.044 0.000 1.385 198 I CB -0.029 37.938 38.000 -0.056 0.000 1.064 198 I HN 0.209 nan 8.210 nan 0.000 0.414 199 M N 0.267 119.856 119.600 -0.017 0.000 2.132 199 M HA -0.153 4.328 4.480 0.002 0.000 0.263 199 M C 2.179 178.473 176.300 -0.009 0.000 1.065 199 M CA 1.655 56.948 55.300 -0.011 0.000 1.122 199 M CB -1.073 31.524 32.600 -0.005 0.000 1.365 199 M HN 0.100 nan 8.290 nan 0.000 0.411 200 K N 0.358 120.752 120.400 -0.009 0.000 2.015 200 K HA -0.152 4.169 4.320 0.002 0.000 0.216 200 K C 1.959 178.553 176.600 -0.009 0.000 1.052 200 K CA 1.858 58.141 56.287 -0.007 0.000 0.937 200 K CB -0.511 31.985 32.500 -0.007 0.000 0.719 200 K HN 0.332 nan 8.250 nan 0.000 0.446 201 A N 1.737 124.548 122.820 -0.014 0.000 2.139 201 A HA -0.221 4.101 4.320 0.002 0.000 0.221 201 A C 1.743 179.320 177.584 -0.013 0.000 1.159 201 A CA 1.561 53.590 52.037 -0.015 0.000 0.662 201 A CB -0.381 18.606 19.000 -0.022 0.000 0.796 201 A HN 0.270 nan 8.150 nan 0.000 0.463 202 K N -0.313 120.079 120.400 -0.012 0.000 2.288 202 K HA -0.117 4.205 4.320 0.002 0.000 0.201 202 K C 2.183 178.779 176.600 -0.006 0.000 1.048 202 K CA 1.369 57.650 56.287 -0.010 0.000 0.956 202 K CB -0.045 32.450 32.500 -0.009 0.000 0.746 202 K HN 0.616 nan 8.250 nan 0.000 0.461 203 K N 1.173 121.571 120.400 -0.005 0.000 2.167 203 K HA 0.032 4.354 4.320 0.002 0.000 0.203 203 K C 0.643 177.243 176.600 -0.001 0.000 1.052 203 K CA 0.574 56.860 56.287 -0.002 0.000 0.956 203 K CB -0.472 32.027 32.500 -0.001 0.000 0.735 203 K HN 0.124 nan 8.250 nan 0.000 0.451 204 K N 1.191 121.590 120.400 -0.002 0.000 2.380 204 K HA 0.321 4.643 4.320 0.002 0.000 0.267 204 K C 0.268 176.870 176.600 0.003 0.000 0.990 204 K CA 0.484 56.771 56.287 0.001 0.000 0.946 204 K CB 0.652 33.152 32.500 -0.000 0.000 0.937 204 K HN 0.471 nan 8.250 nan 0.000 0.491 205 K N 2.826 123.229 120.400 0.006 0.000 2.172 205 K HA 0.358 4.680 4.320 0.002 0.000 0.276 205 K C -0.169 176.439 176.600 0.014 0.000 1.013 205 K CA -0.385 55.907 56.287 0.009 0.000 0.913 205 K CB 0.205 32.711 32.500 0.011 0.000 1.055 205 K HN 0.578 nan 8.250 nan 0.000 0.461 206 I N 2.049 122.629 120.570 0.018 0.000 2.389 206 I HA 0.236 4.408 4.170 0.002 0.000 0.288 206 I C 0.221 176.361 176.117 0.038 0.000 0.999 206 I CA -0.741 60.577 61.300 0.030 0.000 1.129 206 I CB 2.014 40.032 38.000 0.030 0.000 1.288 206 I HN 0.854 nan 8.210 nan 0.000 0.444 207 E N 6.162 126.386 120.200 0.041 0.000 2.227 207 E HA 0.409 4.760 4.350 0.002 0.000 0.282 207 E C -1.340 175.289 176.600 0.049 0.000 1.015 207 E CA -0.591 55.830 56.400 0.036 0.000 0.823 207 E CB 1.520 31.234 29.700 0.023 0.000 1.081 207 E HN 0.366 nan 8.360 nan 0.000 0.396 208 V N 6.950 126.886 119.914 0.037 0.000 2.394 208 V HA 0.381 4.502 4.120 0.002 0.000 0.282 208 V C 0.324 176.400 176.094 -0.030 0.000 1.031 208 V CA -0.394 61.914 62.300 0.014 0.000 0.881 208 V CB 0.479 32.323 31.823 0.035 0.000 0.982 208 V HN 0.589 nan 8.190 nan 0.000 0.451 209 I N 1.682 122.209 120.570 -0.071 0.000 3.145 209 I HA 0.744 4.916 4.170 0.002 0.000 0.313 209 I C -0.754 175.300 176.117 -0.105 0.000 1.122 209 I CA -1.191 60.068 61.300 -0.069 0.000 0.987 209 I CB 2.545 40.517 38.000 -0.047 0.000 1.236 209 I HN 0.331 nan 8.210 nan 0.000 0.453 210 K N 2.123 122.474 120.400 -0.081 0.000 2.259 210 K HA 0.473 4.795 4.320 0.002 0.000 0.249 210 K C -2.153 174.405 176.600 -0.070 0.000 0.942 210 K CA -1.594 54.643 56.287 -0.084 0.000 0.816 210 K CB 2.250 34.712 32.500 -0.064 0.000 1.155 210 K HN 0.310 nan 8.250 nan 0.000 0.428 211 P HA -0.154 nan 4.420 nan 0.000 0.216 211 P C 1.134 178.399 177.300 -0.058 0.000 1.150 211 P CA 1.081 64.144 63.100 -0.063 0.000 0.837 211 P CB 0.180 31.845 31.700 -0.060 0.000 0.786 212 G N 0.119 108.887 108.800 -0.052 0.000 2.442 212 G HA2 -0.260 3.702 3.960 0.002 0.000 0.219 212 G HA3 -0.260 3.702 3.960 0.002 0.000 0.219 212 G C 1.178 176.052 174.900 -0.043 0.000 1.141 212 G CA 0.884 45.957 45.100 -0.046 0.000 0.763 212 G HN 0.190 nan 8.290 nan 0.000 0.554 213 D N 0.258 120.632 120.400 -0.044 0.000 2.263 213 D HA -0.031 4.610 4.640 0.002 0.000 0.208 213 D C 2.197 178.473 176.300 -0.040 0.000 0.971 213 D CA 0.515 54.492 54.000 -0.039 0.000 0.867 213 D CB -0.000 40.777 40.800 -0.037 0.000 0.929 213 D HN 0.333 nan 8.370 nan 0.000 0.492 214 L N -0.728 120.466 121.223 -0.048 0.000 2.628 214 L HA 0.227 4.569 4.340 0.002 0.000 0.229 214 L C 1.244 178.077 176.870 -0.061 0.000 1.137 214 L CA 0.056 54.864 54.840 -0.053 0.000 0.909 214 L CB 0.196 42.219 42.059 -0.060 0.000 1.137 214 L HN 0.023 nan 8.230 nan 0.000 0.470 215 G N 0.759 109.525 108.800 -0.057 0.000 2.198 215 G HA2 -0.242 3.719 3.960 0.002 0.000 0.260 215 G HA3 -0.242 3.719 3.960 0.002 0.000 0.260 215 G C 0.035 174.888 174.900 -0.078 0.000 1.025 215 G CA 0.115 45.178 45.100 -0.061 0.000 0.769 215 G HN 0.135 nan 8.290 nan 0.000 0.507 216 V N 0.774 120.640 119.914 -0.081 0.000 2.370 216 V HA 0.480 4.601 4.120 0.002 0.000 0.279 216 V C 0.200 176.249 176.094 -0.075 0.000 1.029 216 V CA -0.303 61.939 62.300 -0.096 0.000 0.870 216 V CB 1.727 33.487 31.823 -0.105 0.000 0.984 216 V HN 0.447 nan 8.190 nan 0.000 0.451 217 D N 4.240 124.595 120.400 -0.076 0.000 2.225 217 D HA 0.275 4.917 4.640 0.002 0.000 0.248 217 D C 0.397 176.667 176.300 -0.051 0.000 1.096 217 D CA -0.432 53.535 54.000 -0.056 0.000 0.863 217 D CB 1.618 42.388 40.800 -0.050 0.000 1.156 217 D HN 0.227 nan 8.370 nan 0.000 0.450 218 L N 3.054 124.254 121.223 -0.038 0.000 2.612 218 L HA 0.169 4.510 4.340 0.002 0.000 0.230 218 L C 0.603 177.462 176.870 -0.019 0.000 1.140 218 L CA 0.406 55.229 54.840 -0.028 0.000 0.896 218 L CB -1.140 40.905 42.059 -0.024 0.000 1.065 218 L HN 0.485 nan 8.230 nan 0.000 0.447 219 T N -0.552 113.991 114.554 -0.019 0.000 2.946 219 T HA 0.152 4.503 4.350 0.002 0.000 0.311 219 T C 0.510 175.206 174.700 -0.006 0.000 1.063 219 T CA 0.300 62.393 62.100 -0.012 0.000 1.139 219 T CB 0.770 69.630 68.868 -0.013 0.000 0.994 219 T HN 0.200 nan 8.240 nan 0.000 0.547 220 S N 0.868 116.568 115.700 -0.000 0.000 2.538 220 S HA 0.377 4.848 4.470 0.002 0.000 0.288 220 S C 0.305 174.909 174.600 0.007 0.000 1.108 220 S CA -0.945 57.259 58.200 0.006 0.000 0.971 220 S CB 0.951 64.156 63.200 0.007 0.000 1.041 220 S HN 0.666 nan 8.310 nan 0.000 0.483 221 K N 3.394 123.800 120.400 0.011 0.000 2.397 221 K HA 0.351 4.672 4.320 0.002 0.000 0.202 221 K C -0.230 176.377 176.600 0.011 0.000 1.022 221 K CA 0.035 56.328 56.287 0.010 0.000 1.141 221 K CB 0.208 32.715 32.500 0.011 0.000 0.857 221 K HN 0.459 nan 8.250 nan 0.000 0.514 222 L N 0.088 121.318 121.223 0.012 0.000 2.334 222 L HA 0.399 4.741 4.340 0.002 0.000 0.272 222 L C -0.272 176.604 176.870 0.010 0.000 1.020 222 L CA -0.696 54.151 54.840 0.012 0.000 0.812 222 L CB 1.978 44.045 42.059 0.014 0.000 1.264 222 L HN -0.124 nan 8.230 nan 0.000 0.439 223 S N 0.610 116.316 115.700 0.010 0.000 2.584 223 S HA 0.335 4.806 4.470 0.002 0.000 0.280 223 S C -1.033 173.572 174.600 0.009 0.000 1.162 223 S CA -0.515 57.691 58.200 0.009 0.000 0.951 223 S CB 1.561 64.765 63.200 0.007 0.000 1.108 223 S HN 0.206 nan 8.310 nan 0.000 0.464 224 V N 6.907 126.827 119.914 0.010 0.000 2.415 224 V HA 0.159 4.281 4.120 0.002 0.000 0.267 224 V C 1.284 177.383 176.094 0.008 0.000 1.042 224 V CA -0.092 62.213 62.300 0.010 0.000 1.000 224 V CB 0.411 32.241 31.823 0.011 0.000 1.015 224 V HN 0.837 nan 8.190 nan 0.000 0.478 225 I N 3.535 124.110 120.570 0.007 0.000 2.233 225 I HA -0.012 4.159 4.170 0.002 0.000 0.243 225 I C 1.124 177.245 176.117 0.006 0.000 1.093 225 I CA 1.471 62.775 61.300 0.006 0.000 1.380 225 I CB -0.269 37.735 38.000 0.005 0.000 1.067 225 I HN 0.863 nan 8.210 nan 0.000 0.413 226 S N -1.126 114.578 115.700 0.007 0.000 2.595 226 S HA 0.610 5.081 4.470 0.002 0.000 0.270 226 S C -1.084 173.520 174.600 0.007 0.000 1.145 226 S CA -0.824 57.380 58.200 0.007 0.000 0.825 226 S CB 2.239 65.442 63.200 0.005 0.000 1.107 226 S HN -0.184 nan 8.310 nan 0.000 0.461 227 V N 1.247 121.165 119.914 0.007 0.000 2.623 227 V HA 0.698 4.819 4.120 0.002 0.000 0.304 227 V C -0.706 175.392 176.094 0.006 0.000 1.054 227 V CA -0.334 61.971 62.300 0.008 0.000 0.882 227 V CB 1.565 33.394 31.823 0.010 0.000 1.002 227 V HN 0.995 nan 8.190 nan 0.000 0.424 228 E N 1.670 121.873 120.200 0.005 0.000 2.408 228 E HA 0.389 4.740 4.350 0.002 0.000 0.275 228 E C -1.510 175.092 176.600 0.004 0.000 0.935 228 E CA -0.990 55.412 56.400 0.004 0.000 0.775 228 E CB 1.992 31.695 29.700 0.004 0.000 1.277 228 E HN 0.626 nan 8.360 nan 0.000 0.455 229 D N 2.854 123.256 120.400 0.003 0.000 2.472 229 D HA 0.077 4.719 4.640 0.002 0.000 0.237 229 D C -1.838 174.463 176.300 0.002 0.000 1.141 229 D CA -0.550 53.451 54.000 0.002 0.000 0.875 229 D CB 0.333 41.134 40.800 0.001 0.000 1.192 229 D HN 0.170 nan 8.370 nan 0.000 0.450 230 P HA 0.292 nan 4.420 nan 0.000 0.276 230 P C -2.530 174.771 177.300 0.001 0.000 1.261 230 P CA -1.087 62.014 63.100 0.001 0.000 0.800 230 P CB -0.656 31.045 31.700 0.001 0.000 1.066 231 P HA 0.053 nan 4.420 nan 0.000 0.266 231 P C -0.314 176.986 177.300 -0.000 0.000 1.193 231 P CA 0.104 63.204 63.100 0.000 0.000 0.770 231 P CB 0.151 31.851 31.700 0.000 0.000 0.836 232 Q N 1.990 121.790 119.800 -0.000 0.000 2.259 232 Q HA 0.416 4.757 4.340 0.002 0.000 0.249 232 Q C -0.489 175.511 176.000 -0.001 0.000 0.914 232 Q CA -0.623 55.179 55.803 -0.001 0.000 0.904 232 Q CB 1.410 30.148 28.738 -0.001 0.000 1.213 232 Q HN 0.315 nan 8.270 nan 0.000 0.428 233 R N 1.946 122.446 120.500 -0.001 0.000 2.510 233 R HA 0.325 4.667 4.340 0.002 0.000 0.294 233 R C -1.270 175.029 176.300 -0.001 0.000 1.056 233 R CA -0.045 56.055 56.100 -0.001 0.000 0.918 233 R CB 1.841 32.141 30.300 -0.000 0.000 1.187 233 R HN 1.032 nan 8.270 nan 0.000 0.437 234 T N 0.077 114.630 114.554 -0.001 0.000 2.807 234 T HA 0.684 5.036 4.350 0.002 0.000 0.277 234 T C 0.185 174.884 174.700 -0.001 0.000 1.006 234 T CA -0.733 61.366 62.100 -0.002 0.000 1.006 234 T CB 1.310 70.177 68.868 -0.002 0.000 1.274 234 T HN 0.543 nan 8.240 nan 0.000 0.569 235 A N 0.252 123.071 122.820 -0.001 0.000 2.546 235 A HA 0.538 4.859 4.320 0.002 0.000 0.243 235 A C 1.074 178.657 177.584 -0.001 0.000 1.063 235 A CA 0.183 52.220 52.037 -0.001 0.000 0.757 235 A CB -0.847 18.152 19.000 -0.002 0.000 0.991 235 A HN 1.177 nan 8.150 nan 0.000 0.503 236 G N 0.307 109.107 108.800 -0.001 0.000 2.928 236 G HA2 0.430 4.391 3.960 0.002 0.000 0.163 236 G HA3 0.430 4.391 3.960 0.002 0.000 0.163 236 G C 0.170 175.069 174.900 -0.001 0.000 1.573 236 G CA 0.361 45.461 45.100 -0.001 0.000 1.084 236 G HN 1.225 nan 8.290 nan 0.000 0.569 237 V N 0.059 119.972 119.914 -0.000 0.000 2.732 237 V HA 0.600 4.721 4.120 0.002 0.000 0.310 237 V C -0.852 175.242 176.094 -0.000 0.000 1.053 237 V CA -0.960 61.340 62.300 -0.000 0.000 0.957 237 V CB 1.839 33.662 31.823 -0.000 0.000 1.018 237 V HN 0.423 nan 8.190 nan 0.000 0.452 238 K N 4.045 124.444 120.400 -0.000 0.000 2.130 238 K HA 0.551 4.873 4.320 0.002 0.000 0.268 238 K C -0.651 175.949 176.600 -0.000 0.000 0.983 238 K CA -0.283 56.004 56.287 -0.000 0.000 0.893 238 K CB 1.728 34.228 32.500 -0.001 0.000 1.066 238 K HN 0.687 nan 8.250 nan 0.000 0.450 239 V N -1.267 118.646 119.914 -0.000 0.000 2.667 239 V HA 0.358 4.479 4.120 0.002 0.000 0.308 239 V C 1.048 177.142 176.094 -0.000 0.000 1.048 239 V CA -0.585 61.715 62.300 -0.000 0.000 0.928 239 V CB 1.979 33.802 31.823 -0.000 0.000 1.004 239 V HN 0.904 nan 8.190 nan 0.000 0.444 240 E N 1.846 122.046 120.200 -0.000 0.000 2.190 240 E HA 0.078 4.430 4.350 0.002 0.000 0.191 240 E C 0.759 177.359 176.600 -0.000 0.000 0.978 240 E CA 1.149 57.549 56.400 -0.000 0.000 0.839 240 E CB 0.383 30.083 29.700 -0.000 0.000 0.787 240 E HN 1.014 nan 8.360 nan 0.000 0.473 241 T N -3.643 110.911 114.554 -0.000 0.000 2.906 241 T HA 0.250 4.601 4.350 0.002 0.000 0.295 241 T C 0.806 175.506 174.700 -0.000 0.000 1.075 241 T CA -0.457 61.643 62.100 -0.000 0.000 1.005 241 T CB 1.598 70.466 68.868 -0.000 0.000 1.136 241 T HN -0.210 nan 8.240 nan 0.000 0.498 242 T N 0.946 115.500 114.554 0.000 0.000 2.788 242 T HA -0.077 4.274 4.350 0.002 0.000 0.268 242 T C 1.667 176.367 174.700 0.000 0.000 1.044 242 T CA 1.779 63.879 62.100 0.000 0.000 1.139 242 T CB -0.352 68.516 68.868 0.000 0.000 0.867 242 T HN 0.771 nan 8.240 nan 0.000 0.454 243 E N 1.020 121.220 120.200 0.000 0.000 2.085 243 E HA -0.179 4.173 4.350 0.002 0.000 0.194 243 E C 2.035 178.635 176.600 0.000 0.000 0.994 243 E CA 1.264 57.664 56.400 0.000 0.000 0.801 243 E CB -0.155 29.545 29.700 0.000 0.000 0.743 243 E HN 0.423 nan 8.360 nan 0.000 0.453 244 D N 0.604 121.004 120.400 0.000 0.000 2.144 244 D HA -0.135 4.507 4.640 0.002 0.000 0.199 244 D C 1.986 178.286 176.300 0.000 0.000 0.984 244 D CA 0.561 54.561 54.000 -0.000 0.000 0.834 244 D CB -0.209 40.591 40.800 -0.000 0.000 0.955 244 D HN 0.065 nan 8.370 nan 0.000 0.465 245 L N 0.573 121.796 121.223 0.000 0.000 2.046 245 L HA -0.130 4.212 4.340 0.002 0.000 0.208 245 L C 2.170 179.040 176.870 0.000 0.000 1.077 245 L CA 1.335 56.175 54.840 0.000 0.000 0.747 245 L CB -0.423 41.636 42.059 0.000 0.000 0.896 245 L HN -0.135 nan 8.230 nan 0.000 0.432 246 V N 0.070 119.985 119.914 0.000 0.000 2.358 246 V HA -0.244 3.878 4.120 0.002 0.000 0.246 246 V C 2.813 178.907 176.094 0.000 0.000 1.047 246 V CA 1.458 63.758 62.300 0.000 0.000 1.035 246 V CB -1.341 30.482 31.823 0.000 0.000 0.658 246 V HN 0.609 nan 8.190 nan 0.000 0.452 247 A N -0.235 122.585 122.820 0.000 0.000 1.873 247 A HA -0.254 4.068 4.320 0.002 0.000 0.218 247 A C 2.329 179.914 177.584 0.000 0.000 1.193 247 A CA 1.966 54.003 52.037 0.000 0.000 0.629 247 A CB -0.508 18.492 19.000 0.000 0.000 0.826 247 A HN 0.392 nan 8.150 nan 0.000 0.447 248 K N -0.389 120.011 120.400 0.000 0.000 2.032 248 K HA -0.084 4.237 4.320 0.002 0.000 0.209 248 K C 1.962 178.562 176.600 0.000 0.000 1.048 248 K CA 1.434 57.721 56.287 0.000 0.000 0.927 248 K CB -0.673 31.827 32.500 0.000 0.000 0.712 248 K HN 0.576 nan 8.250 nan 0.000 0.441 249 L N 0.789 122.012 121.223 0.000 0.000 2.093 249 L HA -0.176 4.165 4.340 0.002 0.000 0.208 249 L C 2.448 179.318 176.870 0.000 0.000 1.085 249 L CA 1.263 56.103 54.840 0.000 0.000 0.755 249 L CB -0.303 41.756 42.059 0.000 0.000 0.904 249 L HN 0.143 nan 8.230 nan 0.000 0.435 250 K N 0.316 120.717 120.400 0.000 0.000 2.025 250 K HA -0.212 4.109 4.320 0.002 0.000 0.207 250 K C 2.040 178.640 176.600 0.000 0.000 1.049 250 K CA 1.810 58.097 56.287 0.000 0.000 0.933 250 K CB -0.125 32.375 32.500 0.000 0.000 0.714 250 K HN 0.466 nan 8.250 nan 0.000 0.438 251 E N 1.496 121.696 120.200 0.000 0.000 2.204 251 E HA -0.180 4.171 4.350 0.002 0.000 0.194 251 E C 1.777 178.377 176.600 0.000 0.000 0.989 251 E CA 1.217 57.617 56.400 0.000 0.000 0.824 251 E CB -0.477 29.223 29.700 0.000 0.000 0.756 251 E HN 0.536 nan 8.360 nan 0.000 0.477 252 I N -2.457 118.113 120.570 0.000 0.000 3.684 252 I HA 0.376 4.548 4.170 0.002 0.000 0.304 252 I C 1.223 177.340 176.117 0.000 0.000 1.278 252 I CA 0.364 61.664 61.300 0.000 0.000 1.272 252 I CB -0.002 37.998 38.000 0.000 0.000 1.029 252 I HN 0.143 nan 8.210 nan 0.000 0.458 253 G N 2.446 111.246 108.800 0.000 0.000 2.225 253 G HA2 -0.248 3.714 3.960 0.002 0.000 0.264 253 G HA3 -0.248 3.714 3.960 0.002 0.000 0.264 253 G C 0.705 175.605 174.900 0.000 0.000 1.060 253 G CA 0.211 45.311 45.100 0.000 0.000 0.833 253 G HN 0.534 nan 8.290 nan 0.000 0.498 254 R N -1.319 119.181 120.500 0.000 0.000 2.308 254 R HA 0.323 4.664 4.340 0.002 0.000 0.202 254 R C 0.914 177.214 176.300 0.000 0.000 0.898 254 R CA 0.349 56.449 56.100 0.000 0.000 1.046 254 R CB 0.539 30.839 30.300 0.000 0.000 1.026 254 R HN 0.435 nan 8.270 nan 0.000 0.512 255 I N 0.000 120.570 120.570 0.000 0.000 2.984 255 I HA 0.000 4.171 4.170 0.002 0.000 0.288 255 I CA 0.000 61.300 61.300 0.000 0.000 1.566 255 I CB 0.000 38.000 38.000 0.000 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494