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 3n99_1_I DATA FIRST_RESID 0 DATA SEQUENCE HMRTNKDRLV RISVVGEIAP AKMRSPYSVT TEGTVRVIPV LGGITYNVKV DATA SEQUENCE GDSAYGWAGD HVEPGVSVMA RRKEEEIPLM TLSCIGNEVI VMSGDAKGSR DATA SEQUENCE GFVTGKHGGV NHVLVHFEEE VLGKLMVGDK ILIKAWGQGL KLLDHPDVKV DATA SEQUENCE MNIDPDLFEK LGIQEKNGKI HVPVVAKIPA HMMGSGIGAS SSASTDYDIM DATA SEQUENCE ASNPEDLGVA DLKLGDIVAI QDHDNSYGVG KYRKGAVSIG VVVHSACVSA DATA SEQUENCE GHGPGVVVIM TGDESKILPE EVERANISDY L 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.352 175.328 0.040 0.000 0.993 0 H CA 0.000 56.052 56.048 0.006 0.000 1.023 0 H CB 0.000 29.767 29.762 0.009 0.000 1.292 1 M N 1.045 120.769 119.600 0.208 0.000 2.247 1 M HA 0.348 4.828 4.480 0.000 0.000 0.326 1 M C 0.661 177.056 176.300 0.158 0.000 1.134 1 M CA -0.161 55.245 55.300 0.177 0.000 1.136 1 M CB 0.784 33.500 32.600 0.194 0.000 1.454 1 M HN 0.160 nan 8.290 nan 0.000 0.467 2 R N 1.349 121.930 120.500 0.134 0.000 2.347 2 R HA 0.251 4.591 4.340 0.000 0.000 0.304 2 R C -0.086 176.260 176.300 0.078 0.000 1.072 2 R CA 0.013 56.169 56.100 0.093 0.000 0.980 2 R CB 0.435 30.775 30.300 0.067 0.000 0.986 2 R HN 0.752 nan 8.270 nan 0.000 0.448 3 T N -1.136 113.449 114.554 0.051 0.000 2.916 3 T HA 0.163 4.513 4.350 0.000 0.000 0.292 3 T C 0.580 175.284 174.700 0.005 0.000 1.064 3 T CA -1.143 60.962 62.100 0.008 0.000 1.011 3 T CB 1.414 70.263 68.868 -0.032 0.000 1.152 3 T HN 0.586 nan 8.240 nan 0.000 0.510 4 N N 0.681 119.372 118.700 -0.016 0.000 2.375 4 N HA -0.010 4.730 4.740 0.000 0.000 0.220 4 N C 1.125 176.641 175.510 0.010 0.000 1.170 4 N CA -0.369 52.681 53.050 -0.000 0.000 0.833 4 N CB 0.005 38.487 38.487 -0.009 0.000 1.069 4 N HN 0.812 nan 8.380 nan 0.000 0.479 5 K N 0.862 121.267 120.400 0.008 0.000 2.113 5 K HA -0.190 4.130 4.320 0.000 0.000 0.208 5 K C 0.043 176.738 176.600 0.159 0.000 1.047 5 K CA 1.559 57.870 56.287 0.039 0.000 0.928 5 K CB -0.013 32.507 32.500 0.034 0.000 0.716 5 K HN 0.053 nan 8.250 nan 0.000 0.446 6 D N 0.230 120.704 120.400 0.123 0.000 2.348 6 D HA -0.041 4.599 4.640 0.000 0.000 0.216 6 D C 1.415 177.779 176.300 0.107 0.000 0.970 6 D CA 0.637 54.713 54.000 0.126 0.000 0.889 6 D CB 0.102 40.952 40.800 0.084 0.000 0.912 6 D HN 0.293 nan 8.370 nan 0.000 0.524 7 R N -0.355 120.199 120.500 0.090 0.000 2.317 7 R HA 0.220 4.560 4.340 0.000 0.000 0.208 7 R C 0.523 176.880 176.300 0.094 0.000 0.914 7 R CA -0.128 56.016 56.100 0.073 0.000 1.060 7 R CB 0.459 30.785 30.300 0.044 0.000 1.015 7 R HN 0.093 nan 8.270 nan 0.000 0.498 8 L N 1.176 122.487 121.223 0.148 0.000 2.439 8 L HA 0.158 4.498 4.340 0.000 0.000 0.269 8 L C 0.103 177.119 176.870 0.242 0.000 1.179 8 L CA -0.439 54.510 54.840 0.183 0.000 0.828 8 L CB 0.949 43.125 42.059 0.195 0.000 1.106 8 L HN -0.195 nan 8.230 nan 0.000 0.467 9 V N 2.969 123.001 119.914 0.196 0.000 2.407 9 V HA 0.329 4.449 4.120 0.000 0.000 0.278 9 V C 0.219 176.442 176.094 0.214 0.000 1.037 9 V CA -0.513 61.877 62.300 0.152 0.000 0.900 9 V CB 1.289 33.166 31.823 0.090 0.000 0.983 9 V HN 0.645 nan 8.190 nan 0.000 0.459 10 R N 4.473 125.032 120.500 0.098 0.000 2.294 10 R HA 0.742 5.082 4.340 0.000 0.000 0.319 10 R C -1.153 175.160 176.300 0.021 0.000 0.984 10 R CA -0.397 55.726 56.100 0.038 0.000 0.861 10 R CB 1.122 31.257 30.300 -0.276 0.000 1.104 10 R HN 0.784 nan 8.270 nan 0.000 0.451 11 I N 2.455 123.058 120.570 0.055 0.000 2.802 11 I HA 0.260 4.430 4.170 0.000 0.000 0.298 11 I C -0.662 175.478 176.117 0.039 0.000 1.176 11 I CA -0.683 60.641 61.300 0.039 0.000 1.025 11 I CB 2.445 40.474 38.000 0.048 0.000 1.243 11 I HN 0.787 nan 8.210 nan 0.000 0.424 12 S N 5.881 121.595 115.700 0.025 0.000 2.481 12 S HA 0.474 4.944 4.470 0.000 0.000 0.276 12 S C -0.656 173.963 174.600 0.031 0.000 1.247 12 S CA -0.542 57.673 58.200 0.024 0.000 1.053 12 S CB 0.858 64.067 63.200 0.014 0.000 0.925 12 S HN 0.352 nan 8.310 nan 0.000 0.491 13 V N 4.799 124.736 119.914 0.038 0.000 2.409 13 V HA 0.480 4.600 4.120 0.000 0.000 0.291 13 V C 0.169 176.284 176.094 0.035 0.000 1.020 13 V CA -0.739 61.584 62.300 0.038 0.000 0.848 13 V CB 1.570 33.422 31.823 0.048 0.000 0.990 13 V HN 0.957 nan 8.190 nan 0.000 0.430 14 V N 2.824 122.756 119.914 0.029 0.000 2.713 14 V HA 1.113 5.233 4.120 0.000 0.000 0.307 14 V C 0.365 176.475 176.094 0.027 0.000 1.052 14 V CA 0.098 62.414 62.300 0.026 0.000 0.967 14 V CB 1.305 33.139 31.823 0.018 0.000 1.019 14 V HN 0.985 nan 8.190 nan 0.000 0.459 15 G N 2.292 111.107 108.800 0.024 0.000 2.682 15 G HA2 0.715 4.675 3.960 0.000 0.000 0.303 15 G HA3 0.715 4.675 3.960 0.000 0.000 0.303 15 G C -1.391 173.514 174.900 0.010 0.000 1.341 15 G CA -0.222 44.889 45.100 0.019 0.000 0.784 15 G HN 1.208 nan 8.290 nan 0.000 0.497 16 E N -1.173 119.026 120.200 -0.002 0.000 2.408 16 E HA 0.573 4.923 4.350 0.000 0.000 0.275 16 E C -1.046 175.533 176.600 -0.035 0.000 0.935 16 E CA -1.013 55.379 56.400 -0.014 0.000 0.775 16 E CB 2.255 31.946 29.700 -0.016 0.000 1.277 16 E HN 0.401 nan 8.360 nan 0.000 0.455 17 I N 1.827 122.374 120.570 -0.040 0.000 2.587 17 I HA 0.153 4.324 4.170 0.000 0.000 0.284 17 I C 0.483 176.544 176.117 -0.093 0.000 1.134 17 I CA -0.009 61.253 61.300 -0.064 0.000 1.410 17 I CB 0.634 38.600 38.000 -0.058 0.000 1.392 17 I HN 0.621 nan 8.210 nan 0.000 0.545 18 A N 9.822 132.543 122.820 -0.165 0.000 2.351 18 A HA 0.577 4.897 4.320 0.000 0.000 0.257 18 A C -2.252 175.255 177.584 -0.129 0.000 1.087 18 A CA -1.242 50.678 52.037 -0.196 0.000 0.798 18 A CB -0.055 18.649 19.000 -0.492 0.000 1.033 18 A HN 0.466 nan 8.150 nan 0.000 0.488 19 P HA 0.368 nan 4.420 nan 0.000 0.276 19 P C -0.293 176.994 177.300 -0.022 0.000 1.252 19 P CA -0.194 62.884 63.100 -0.037 0.000 0.802 19 P CB 0.794 32.485 31.700 -0.015 0.000 1.035 20 A N 2.231 125.044 122.820 -0.012 0.000 2.511 20 A HA 0.173 4.493 4.320 0.000 0.000 0.242 20 A C 0.247 177.841 177.584 0.016 0.000 1.069 20 A CA 0.410 52.449 52.037 0.005 0.000 0.763 20 A CB -0.548 18.453 19.000 0.002 0.000 1.001 20 A HN 0.448 nan 8.150 nan 0.000 0.498 21 K N 1.401 121.819 120.400 0.029 0.000 2.316 21 K HA 0.735 5.055 4.320 0.000 0.000 0.251 21 K C -1.142 175.453 176.600 -0.010 0.000 0.934 21 K CA -0.227 56.068 56.287 0.014 0.000 0.802 21 K CB 2.153 34.672 32.500 0.031 0.000 1.171 21 K HN 0.784 nan 8.250 nan 0.000 0.426 22 M N 1.972 121.559 119.600 -0.022 0.000 2.284 22 M HA 0.320 4.800 4.480 0.000 0.000 0.281 22 M C 0.101 176.380 176.300 -0.035 0.000 1.083 22 M CA -0.528 54.753 55.300 -0.032 0.000 0.965 22 M CB 2.412 34.994 32.600 -0.031 0.000 1.717 22 M HN 0.452 nan 8.290 nan 0.000 0.479 23 R N 0.242 120.719 120.500 -0.039 0.000 2.246 23 R HA 0.241 4.581 4.340 0.000 0.000 0.199 23 R C 0.326 176.613 176.300 -0.022 0.000 0.984 23 R CA 0.305 56.386 56.100 -0.032 0.000 1.015 23 R CB 0.660 30.937 30.300 -0.038 0.000 0.930 23 R HN 0.596 nan 8.270 nan 0.000 0.475 24 S N -1.077 114.610 115.700 -0.023 0.000 2.550 24 S HA 0.297 4.767 4.470 0.000 0.000 0.270 24 S C -2.255 172.305 174.600 -0.066 0.000 1.145 24 S CA -1.554 56.633 58.200 -0.023 0.000 0.852 24 S CB 1.691 64.912 63.200 0.035 0.000 1.119 24 S HN -0.160 nan 8.310 nan 0.000 0.465 25 P HA 0.014 nan 4.420 nan 0.000 0.220 25 P C -0.355 176.797 177.300 -0.246 0.000 1.148 25 P CA 1.051 63.988 63.100 -0.272 0.000 0.803 25 P CB -0.143 31.265 31.700 -0.486 0.000 0.782 26 Y N -0.080 120.223 120.300 0.005 0.000 2.334 26 Y HA 0.349 4.899 4.550 0.000 0.000 0.328 26 Y C 0.972 176.876 175.900 0.006 0.000 1.130 26 Y CA -0.824 57.281 58.100 0.009 0.000 1.163 26 Y CB 0.973 39.438 38.460 0.009 0.000 1.207 26 Y HN -0.249 nan 8.280 nan 0.000 0.471 27 S N 2.065 117.883 115.700 0.197 0.000 2.462 27 S HA 0.515 4.985 4.470 0.000 0.000 0.294 27 S C -0.647 174.011 174.600 0.097 0.000 1.144 27 S CA -0.828 57.440 58.200 0.113 0.000 1.088 27 S CB 1.010 64.264 63.200 0.089 0.000 1.009 27 S HN 0.345 nan 8.310 nan 0.000 0.484 28 V N 4.011 123.964 119.914 0.065 0.000 2.432 28 V HA 0.345 4.465 4.120 0.000 0.000 0.275 28 V C 1.025 177.148 176.094 0.047 0.000 1.043 28 V CA -0.674 61.651 62.300 0.041 0.000 0.925 28 V CB 0.975 32.816 31.823 0.031 0.000 0.985 28 V HN 1.028 nan 8.190 nan 0.000 0.466 29 T N 0.745 115.322 114.554 0.039 0.000 2.816 29 T HA 0.131 4.481 4.350 0.000 0.000 0.282 29 T C 1.461 176.191 174.700 0.050 0.000 0.993 29 T CA 0.244 62.373 62.100 0.048 0.000 0.994 29 T CB 1.179 70.072 68.868 0.041 0.000 1.025 29 T HN 0.856 nan 8.240 nan 0.000 0.529 30 T N -1.748 112.841 114.554 0.058 0.000 3.007 30 T HA -0.027 4.323 4.350 0.000 0.000 0.270 30 T C 1.179 175.902 174.700 0.039 0.000 1.107 30 T CA 0.898 63.032 62.100 0.056 0.000 1.118 30 T CB -0.493 68.413 68.868 0.063 0.000 0.889 30 T HN 0.675 nan 8.240 nan 0.000 0.506 31 E N 1.129 121.348 120.200 0.032 0.000 2.502 31 E HA 0.371 4.721 4.350 0.000 0.000 0.194 31 E C 1.454 178.062 176.600 0.012 0.000 1.062 31 E CA 0.501 56.913 56.400 0.021 0.000 0.867 31 E CB -0.454 29.257 29.700 0.018 0.000 0.888 31 E HN 0.653 nan 8.360 nan 0.000 0.510 32 G N 1.130 109.937 108.800 0.012 0.000 2.182 32 G HA2 -0.274 3.686 3.960 0.000 0.000 0.248 32 G HA3 -0.274 3.686 3.960 0.000 0.000 0.248 32 G C 0.367 175.256 174.900 -0.018 0.000 1.042 32 G CA 0.527 45.627 45.100 0.000 0.000 0.775 32 G HN 0.383 nan 8.290 nan 0.000 0.501 33 T N -2.922 111.623 114.554 -0.016 0.000 2.942 33 T HA 0.841 5.191 4.350 0.000 0.000 0.289 33 T C 0.168 174.839 174.700 -0.048 0.000 1.044 33 T CA -0.313 61.765 62.100 -0.036 0.000 1.023 33 T CB 2.646 71.504 68.868 -0.017 0.000 1.123 33 T HN 1.628 nan 8.240 nan 0.000 0.512 34 V N -0.630 119.225 119.914 -0.099 0.000 2.581 34 V HA 0.839 4.959 4.120 0.000 0.000 0.303 34 V C -0.504 175.602 176.094 0.021 0.000 1.041 34 V CA -1.192 61.043 62.300 -0.107 0.000 0.907 34 V CB 1.221 32.757 31.823 -0.478 0.000 0.994 34 V HN 1.019 nan 8.190 nan 0.000 0.442 35 R N 2.303 122.882 120.500 0.133 0.000 2.686 35 R HA 0.733 5.073 4.340 0.000 0.000 0.283 35 R C -1.616 174.818 176.300 0.223 0.000 0.978 35 R CA -0.840 55.355 56.100 0.157 0.000 0.897 35 R CB 2.728 33.090 30.300 0.104 0.000 1.192 35 R HN 0.667 nan 8.270 nan 0.000 0.457 36 V N 5.460 125.480 119.914 0.177 0.000 2.288 36 V HA 0.374 4.495 4.120 0.000 0.000 0.266 36 V C 0.055 176.190 176.094 0.068 0.000 1.048 36 V CA -0.272 62.087 62.300 0.098 0.000 0.842 36 V CB 0.119 31.963 31.823 0.036 0.000 1.064 36 V HN 0.555 nan 8.190 nan 0.000 0.472 37 I N 2.703 123.311 120.570 0.064 0.000 2.969 37 I HA 0.755 4.925 4.170 0.000 0.000 0.307 37 I C -2.794 173.350 176.117 0.045 0.000 1.149 37 I CA -2.829 58.508 61.300 0.061 0.000 1.008 37 I CB 2.416 40.464 38.000 0.080 0.000 1.232 37 I HN 0.246 nan 8.210 nan 0.000 0.435 38 P HA 0.258 nan 4.420 nan 0.000 0.269 38 P C -0.228 177.090 177.300 0.031 0.000 1.215 38 P CA -0.181 62.937 63.100 0.029 0.000 0.780 38 P CB 1.253 32.969 31.700 0.027 0.000 0.898 39 V N 0.887 120.813 119.914 0.020 0.000 6.972 39 V HA 0.355 4.475 4.120 0.000 0.000 0.271 39 V C 0.508 176.616 176.094 0.023 0.000 1.690 39 V CA -0.386 61.929 62.300 0.026 0.000 0.593 39 V CB -0.528 31.299 31.823 0.007 0.000 1.625 39 V HN 0.409 nan 8.190 nan 0.000 0.356 40 L N -0.255 120.984 121.223 0.027 0.000 2.397 40 L HA 1.055 5.395 4.340 0.000 0.000 0.266 40 L C 0.397 177.325 176.870 0.095 0.000 1.040 40 L CA 0.225 55.106 54.840 0.067 0.000 0.800 40 L CB 0.074 42.179 42.059 0.078 0.000 1.324 40 L HN 1.167 nan 8.230 nan 0.000 0.469 41 G N -1.994 106.909 108.800 0.173 0.000 2.760 41 G HA2 0.420 4.380 3.960 0.000 0.000 0.246 41 G HA3 0.420 4.380 3.960 0.000 0.000 0.246 41 G C 0.231 175.111 174.900 -0.034 0.000 1.359 41 G CA -0.261 44.891 45.100 0.086 0.000 0.861 41 G HN 2.679 nan 8.290 nan 0.000 0.541 42 G N -1.767 106.976 108.800 -0.095 0.000 2.750 42 G HA2 0.188 4.148 3.960 0.000 0.000 0.228 42 G HA3 0.188 4.148 3.960 0.000 0.000 0.228 42 G C -0.081 174.729 174.900 -0.150 0.000 1.367 42 G CA 0.154 45.190 45.100 -0.107 0.000 0.871 42 G HN 1.775 nan 8.290 nan 0.000 0.560 43 I N 1.142 121.581 120.570 -0.218 0.000 2.297 43 I HA 0.365 4.536 4.170 0.000 0.000 0.291 43 I C 0.596 176.381 176.117 -0.554 0.000 1.033 43 I CA -0.222 60.849 61.300 -0.381 0.000 1.253 43 I CB 1.463 39.168 38.000 -0.491 0.000 1.396 43 I HN 0.428 nan 8.210 nan 0.000 0.476 44 T N 6.067 120.385 114.554 -0.392 0.000 2.738 44 T HA 0.226 4.576 4.350 0.000 0.000 0.298 44 T C 0.670 175.182 174.700 -0.313 0.000 0.962 44 T CA -0.161 61.752 62.100 -0.312 0.000 0.972 44 T CB 0.431 69.181 68.868 -0.197 0.000 0.928 44 T HN 0.322 nan 8.240 nan 0.000 0.474 45 Y N 2.134 122.404 120.300 -0.050 0.000 2.395 45 Y HA 0.021 4.571 4.550 0.000 0.000 0.293 45 Y C 2.181 178.064 175.900 -0.028 0.000 1.123 45 Y CA 0.406 58.489 58.100 -0.028 0.000 1.227 45 Y CB 0.140 38.590 38.460 -0.017 0.000 1.012 45 Y HN 0.592 nan 8.280 nan 0.000 0.552 46 N N -0.931 117.800 118.700 0.052 0.000 2.238 46 N HA 0.125 4.865 4.740 0.000 0.000 0.235 46 N C -1.062 174.365 175.510 -0.139 0.000 1.209 46 N CA 0.196 53.263 53.050 0.028 0.000 0.879 46 N CB 0.127 38.667 38.487 0.088 0.000 1.136 46 N HN -0.016 nan 8.380 nan 0.000 0.517 47 V N 1.383 121.147 119.914 -0.249 0.000 2.483 47 V HA 0.478 4.598 4.120 0.000 0.000 0.297 47 V C -0.376 175.635 176.094 -0.138 0.000 1.027 47 V CA -0.780 61.291 62.300 -0.383 0.000 0.855 47 V CB 1.686 33.074 31.823 -0.725 0.000 0.995 47 V HN 0.376 nan 8.190 nan 0.000 0.424 48 K N 2.755 123.142 120.400 -0.021 0.000 2.509 48 K HA 0.770 5.091 4.320 0.000 0.000 0.266 48 K C -1.019 175.618 176.600 0.063 0.000 0.987 48 K CA -0.931 55.393 56.287 0.061 0.000 0.868 48 K CB 2.373 34.954 32.500 0.134 0.000 1.421 48 K HN 0.295 nan 8.250 nan 0.000 0.444 49 V N 1.608 121.558 119.914 0.060 0.000 2.617 49 V HA 0.255 4.375 4.120 0.000 0.000 0.304 49 V C 1.060 177.146 176.094 -0.013 0.000 1.040 49 V CA 2.564 64.866 62.300 0.003 0.000 1.149 49 V CB -0.151 31.646 31.823 -0.043 0.000 0.914 49 V HN 1.130 nan 8.190 nan 0.000 0.487 50 G N 4.571 113.371 108.800 0.000 0.000 2.284 50 G HA2 -0.182 3.779 3.960 0.000 0.000 0.216 50 G HA3 -0.182 3.779 3.960 0.000 0.000 0.216 50 G C 0.004 174.939 174.900 0.059 0.000 1.009 50 G CA 0.115 45.218 45.100 0.005 0.000 0.625 50 G HN 0.736 nan 8.290 nan 0.000 0.501 51 D N 0.941 121.409 120.400 0.113 0.000 2.360 51 D HA 0.481 5.121 4.640 0.000 0.000 0.242 51 D C 0.836 177.261 176.300 0.209 0.000 1.184 51 D CA 0.616 54.739 54.000 0.205 0.000 0.930 51 D CB 1.218 42.226 40.800 0.347 0.000 1.161 51 D HN 0.248 nan 8.370 nan 0.000 0.447 52 S N -0.205 115.630 115.700 0.225 0.000 2.560 52 S HA 0.206 4.676 4.470 0.000 0.000 0.284 52 S C 1.059 175.835 174.600 0.294 0.000 1.327 52 S CA -0.138 58.177 58.200 0.191 0.000 1.055 52 S CB 0.730 63.981 63.200 0.086 0.000 0.868 52 S HN 0.425 nan 8.310 nan 0.000 0.506 53 A N 4.426 127.358 122.820 0.186 0.000 2.119 53 A HA 0.202 4.522 4.320 0.000 0.000 0.217 53 A C 0.167 177.700 177.584 -0.084 0.000 1.153 53 A CA 0.736 52.801 52.037 0.045 0.000 0.692 53 A CB -0.279 18.647 19.000 -0.123 0.000 0.799 53 A HN 0.815 nan 8.150 nan 0.000 0.458 54 Y N -2.364 117.996 120.300 0.100 0.000 2.534 54 Y HA 0.506 5.056 4.550 0.000 0.000 0.329 54 Y C 1.489 177.316 175.900 -0.123 0.000 1.154 54 Y CA -0.175 57.939 58.100 0.023 0.000 1.192 54 Y CB 1.279 39.729 38.460 -0.016 0.000 1.275 54 Y HN 0.246 nan 8.280 nan 0.000 0.491 55 G N -0.581 108.249 108.800 0.050 0.000 2.159 55 G HA2 -0.285 3.675 3.960 0.000 0.000 0.256 55 G HA3 -0.285 3.675 3.960 0.000 0.000 0.256 55 G C -0.602 174.127 174.900 -0.284 0.000 0.977 55 G CA -0.312 44.696 45.100 -0.153 0.000 0.652 55 G HN 0.541 nan 8.290 nan 0.000 0.531 56 W N 0.212 121.538 121.300 0.044 0.000 2.376 56 W HA 0.681 5.341 4.660 0.000 0.000 0.322 56 W C 0.622 177.161 176.519 0.033 0.000 1.160 56 W CA -0.505 56.860 57.345 0.033 0.000 1.218 56 W CB 1.331 30.804 29.460 0.022 0.000 1.205 56 W HN 0.446 nan 8.180 nan 0.000 0.559 57 A N 3.246 126.236 122.820 0.283 0.000 2.981 57 A HA 0.597 4.917 4.320 0.000 0.000 0.280 57 A C 0.336 178.027 177.584 0.178 0.000 1.743 57 A CA 0.504 52.651 52.037 0.182 0.000 1.430 57 A CB -0.994 18.090 19.000 0.140 0.000 1.085 57 A HN 0.798 nan 8.150 nan 0.000 0.597 58 G N -0.004 108.897 108.800 0.167 0.000 2.506 58 G HA2 0.476 4.436 3.960 0.000 0.000 0.292 58 G HA3 0.476 4.436 3.960 0.000 0.000 0.292 58 G C -2.105 172.854 174.900 0.099 0.000 1.425 58 G CA -0.463 44.708 45.100 0.118 0.000 0.788 58 G HN 0.416 nan 8.290 nan 0.000 0.490 59 D N -1.882 118.564 120.400 0.077 0.000 2.787 59 D HA 0.534 5.174 4.640 0.000 0.000 0.246 59 D C 0.135 176.501 176.300 0.110 0.000 1.150 59 D CA -0.373 53.677 54.000 0.083 0.000 0.864 59 D CB 0.829 41.697 40.800 0.114 0.000 1.481 59 D HN 0.693 nan 8.370 nan 0.000 0.509 60 H N 0.691 119.722 119.070 -0.066 0.000 2.741 60 H HA -0.150 4.406 4.556 0.000 0.000 0.305 60 H C -0.384 174.843 175.328 -0.169 0.000 1.169 60 H CA 0.635 56.548 56.048 -0.225 0.000 1.144 60 H CB -1.296 28.317 29.762 -0.249 0.000 1.397 60 H HN 0.091 nan 8.280 nan 0.000 0.409 61 V N 0.778 120.689 119.914 -0.005 0.000 2.572 61 V HA 0.013 4.133 4.120 0.000 0.000 0.291 61 V C 0.991 177.068 176.094 -0.028 0.000 1.039 61 V CA 0.355 62.631 62.300 -0.040 0.000 1.055 61 V CB 1.143 32.891 31.823 -0.125 0.000 0.969 61 V HN 0.339 nan 8.190 nan 0.000 0.482 62 E N 7.082 127.276 120.200 -0.010 0.000 2.109 62 E HA 0.315 4.665 4.350 0.000 0.000 0.278 62 E C -2.399 174.185 176.600 -0.028 0.000 0.954 62 E CA -1.843 54.576 56.400 0.031 0.000 0.779 62 E CB 1.407 31.169 29.700 0.104 0.000 1.093 62 E HN 0.520 nan 8.360 nan 0.000 0.401 63 P HA 0.008 nan 4.420 nan 0.000 0.269 63 P C 0.708 177.998 177.300 -0.016 0.000 1.209 63 P CA 0.456 63.528 63.100 -0.046 0.000 0.776 63 P CB 0.959 32.654 31.700 -0.008 0.000 0.876 64 G N 1.853 110.634 108.800 -0.032 0.000 2.550 64 G HA2 -0.223 3.737 3.960 0.000 0.000 0.277 64 G HA3 -0.223 3.737 3.960 0.000 0.000 0.277 64 G C -0.774 174.103 174.900 -0.039 0.000 1.190 64 G CA 0.019 45.112 45.100 -0.012 0.000 0.971 64 G HN 0.573 nan 8.290 nan 0.000 0.559 65 V N 1.229 121.152 119.914 0.015 0.000 2.370 65 V HA 0.575 4.695 4.120 0.000 0.000 0.283 65 V C 0.443 176.537 176.094 -0.001 0.000 1.023 65 V CA 0.067 62.378 62.300 0.020 0.000 0.857 65 V CB 1.373 33.306 31.823 0.184 0.000 0.985 65 V HN 0.836 nan 8.190 nan 0.000 0.443 66 S N 4.152 119.814 115.700 -0.063 0.000 2.513 66 S HA 0.568 5.038 4.470 0.000 0.000 0.276 66 S C -0.226 174.258 174.600 -0.193 0.000 1.254 66 S CA -0.461 57.663 58.200 -0.126 0.000 1.053 66 S CB 1.386 64.456 63.200 -0.218 0.000 0.958 66 S HN 0.479 nan 8.310 nan 0.000 0.491 67 V N 5.454 125.284 119.914 -0.140 0.000 2.487 67 V HA 0.515 4.635 4.120 0.000 0.000 0.298 67 V C 0.071 176.119 176.094 -0.077 0.000 1.028 67 V CA -0.696 61.550 62.300 -0.088 0.000 0.860 67 V CB 1.246 33.072 31.823 0.004 0.000 0.991 67 V HN 0.967 nan 8.190 nan 0.000 0.427 68 M N 3.669 123.224 119.600 -0.076 0.000 2.821 68 M HA 0.990 5.470 4.480 0.000 0.000 0.304 68 M C -0.072 176.248 176.300 0.034 0.000 1.233 68 M CA -0.671 54.652 55.300 0.037 0.000 0.851 68 M CB 1.948 34.581 32.600 0.055 0.000 1.723 68 M HN 0.530 nan 8.290 nan 0.000 0.493 69 A N 0.763 123.613 122.820 0.050 0.000 2.351 69 A HA 0.400 4.720 4.320 0.000 0.000 0.257 69 A C 0.790 178.386 177.584 0.021 0.000 1.087 69 A CA -0.594 51.463 52.037 0.033 0.000 0.798 69 A CB 0.332 19.352 19.000 0.033 0.000 1.033 69 A HN 0.999 nan 8.150 nan 0.000 0.488 70 R N 0.046 120.555 120.500 0.015 0.000 2.152 70 R HA -0.075 4.265 4.340 0.000 0.000 0.232 70 R C 0.417 176.723 176.300 0.009 0.000 1.117 70 R CA 1.725 57.831 56.100 0.009 0.000 0.981 70 R CB -0.243 30.062 30.300 0.007 0.000 0.870 70 R HN 0.837 nan 8.270 nan 0.000 0.451 71 R N -2.027 118.480 120.500 0.012 0.000 2.765 71 R HA 0.188 4.528 4.340 0.000 0.000 0.277 71 R C -0.380 175.926 176.300 0.011 0.000 1.028 71 R CA -0.872 55.234 56.100 0.010 0.000 0.860 71 R CB 0.657 30.961 30.300 0.007 0.000 1.270 71 R HN -0.297 nan 8.270 nan 0.000 0.484 72 K N 0.613 121.018 120.400 0.008 0.000 2.074 72 K HA -0.201 4.119 4.320 0.000 0.000 0.209 72 K C 0.778 177.383 176.600 0.008 0.000 1.048 72 K CA 2.501 58.792 56.287 0.007 0.000 0.926 72 K CB -0.018 32.484 32.500 0.003 0.000 0.713 72 K HN 0.589 nan 8.250 nan 0.000 0.444 73 E N 0.490 120.694 120.200 0.008 0.000 2.265 73 E HA -0.149 4.201 4.350 0.000 0.000 0.196 73 E C 1.010 177.617 176.600 0.012 0.000 0.996 73 E CA 1.104 57.509 56.400 0.008 0.000 0.832 73 E CB 0.089 29.793 29.700 0.007 0.000 0.756 73 E HN 0.419 nan 8.360 nan 0.000 0.491 74 E N 0.132 120.341 120.200 0.014 0.000 2.474 74 E HA 0.007 4.357 4.350 0.000 0.000 0.195 74 E C 1.123 177.737 176.600 0.022 0.000 1.039 74 E CA -0.063 56.348 56.400 0.018 0.000 0.881 74 E CB 0.238 29.949 29.700 0.017 0.000 0.970 74 E HN 0.344 nan 8.360 nan 0.000 0.486 75 E N 0.825 121.038 120.200 0.021 0.000 2.046 75 E HA -0.140 4.210 4.350 0.000 0.000 0.190 75 E C 1.966 178.581 176.600 0.025 0.000 0.982 75 E CA 0.762 57.177 56.400 0.024 0.000 0.800 75 E CB 0.044 29.755 29.700 0.017 0.000 0.756 75 E HN 0.257 nan 8.360 nan 0.000 0.449 76 I N 1.697 122.279 120.570 0.019 0.000 2.163 76 I HA -0.214 3.956 4.170 0.000 0.000 0.243 76 I C -0.629 175.503 176.117 0.025 0.000 1.085 76 I CA 1.109 62.421 61.300 0.020 0.000 1.347 76 I CB -1.249 36.761 38.000 0.016 0.000 1.044 76 I HN 0.134 nan 8.210 nan 0.000 0.408 77 P HA -0.170 nan 4.420 nan 0.000 0.217 77 P C 1.918 179.240 177.300 0.036 0.000 1.151 77 P CA 1.238 64.355 63.100 0.029 0.000 0.828 77 P CB -0.078 31.639 31.700 0.027 0.000 0.788 78 L N -0.906 120.339 121.223 0.037 0.000 2.012 78 L HA -0.108 4.232 4.340 0.000 0.000 0.210 78 L C 2.312 179.213 176.870 0.051 0.000 1.073 78 L CA 2.191 57.058 54.840 0.045 0.000 0.748 78 L CB -1.204 40.883 42.059 0.048 0.000 0.891 78 L HN -0.184 nan 8.230 nan 0.000 0.431 79 M N -1.464 118.165 119.600 0.048 0.000 2.349 79 M HA -0.034 4.446 4.480 0.000 0.000 0.266 79 M C 2.038 178.365 176.300 0.045 0.000 1.076 79 M CA 1.370 56.700 55.300 0.052 0.000 1.126 79 M CB -1.305 31.322 32.600 0.045 0.000 1.392 79 M HN 0.291 nan 8.290 nan 0.000 0.440 80 T N 0.868 115.444 114.554 0.036 0.000 2.901 80 T HA 0.124 4.474 4.350 0.000 0.000 0.252 80 T C 2.027 176.744 174.700 0.028 0.000 1.035 80 T CA 0.730 62.847 62.100 0.029 0.000 1.142 80 T CB -0.043 68.840 68.868 0.024 0.000 0.869 80 T HN 0.255 nan 8.240 nan 0.000 0.442 81 L N 1.059 122.304 121.223 0.036 0.000 2.179 81 L HA 0.096 4.436 4.340 0.000 0.000 0.208 81 L C 1.022 177.923 176.870 0.051 0.000 1.096 81 L CA 0.297 55.162 54.840 0.042 0.000 0.779 81 L CB -0.472 41.617 42.059 0.050 0.000 0.922 81 L HN 0.084 nan 8.230 nan 0.000 0.443 82 S N -0.236 115.497 115.700 0.055 0.000 2.525 82 S HA 0.101 4.571 4.470 0.000 0.000 0.285 82 S C -0.110 174.522 174.600 0.054 0.000 1.283 82 S CA -0.349 57.889 58.200 0.064 0.000 1.072 82 S CB 0.298 63.538 63.200 0.066 0.000 0.867 82 S HN 0.215 nan 8.310 nan 0.000 0.492 83 C N 3.804 123.139 119.300 0.058 0.000 2.561 83 C HA 0.500 4.960 4.460 0.000 0.000 0.319 83 C C 0.573 175.594 174.990 0.053 0.000 1.198 83 C CA -1.060 57.978 59.018 0.033 0.000 1.665 83 C CB 0.434 28.169 27.740 -0.009 0.000 2.258 83 C HN 0.789 nan 8.230 nan 0.000 0.493 84 I N 2.804 123.398 120.570 0.040 0.000 2.668 84 I HA 0.334 4.504 4.170 0.000 0.000 0.285 84 I C 1.393 177.542 176.117 0.054 0.000 1.168 84 I CA 1.995 63.325 61.300 0.050 0.000 1.424 84 I CB 0.117 38.139 38.000 0.036 0.000 1.377 84 I HN 1.103 nan 8.210 nan 0.000 0.560 85 G N 4.320 113.172 108.800 0.087 0.000 2.254 85 G HA2 -0.260 3.700 3.960 0.000 0.000 0.225 85 G HA3 -0.260 3.700 3.960 0.000 0.000 0.225 85 G C 0.254 175.294 174.900 0.234 0.000 1.003 85 G CA -0.315 44.846 45.100 0.102 0.000 0.622 85 G HN 0.659 nan 8.290 nan 0.000 0.507 86 N N 1.429 120.252 118.700 0.206 0.000 2.407 86 N HA 0.329 5.069 4.740 0.000 0.000 0.250 86 N C 0.230 175.883 175.510 0.239 0.000 1.236 86 N CA 0.330 53.519 53.050 0.232 0.000 0.879 86 N CB 0.504 39.097 38.487 0.178 0.000 1.088 86 N HN 0.566 nan 8.380 nan 0.000 0.450 87 E N 1.541 121.864 120.200 0.205 0.000 2.384 87 E HA 0.133 4.483 4.350 0.000 0.000 0.266 87 E C -1.210 175.398 176.600 0.013 0.000 1.012 87 E CA -0.322 56.127 56.400 0.080 0.000 0.901 87 E CB 0.619 30.360 29.700 0.068 0.000 0.967 87 E HN 0.142 nan 8.360 nan 0.000 0.435 88 V N 6.162 126.030 119.914 -0.076 0.000 2.638 88 V HA 0.412 4.532 4.120 0.000 0.000 0.306 88 V C -0.347 175.767 176.094 0.035 0.000 1.052 88 V CA -0.684 61.599 62.300 -0.029 0.000 0.885 88 V CB 1.556 33.318 31.823 -0.101 0.000 0.999 88 V HN 0.581 nan 8.190 nan 0.000 0.424 89 I N 4.016 124.632 120.570 0.077 0.000 2.465 89 I HA 0.473 4.643 4.170 0.000 0.000 0.291 89 I C -0.301 175.870 176.117 0.090 0.000 1.014 89 I CA -0.985 60.366 61.300 0.085 0.000 1.093 89 I CB 2.193 40.211 38.000 0.030 0.000 1.267 89 I HN 0.271 nan 8.210 nan 0.000 0.431 90 V N 6.709 126.656 119.914 0.054 0.000 2.488 90 V HA 0.150 4.270 4.120 0.000 0.000 0.277 90 V C 0.843 176.917 176.094 -0.033 0.000 1.046 90 V CA -0.032 62.248 62.300 -0.034 0.000 0.986 90 V CB 1.151 32.863 31.823 -0.186 0.000 0.989 90 V HN 0.710 nan 8.190 nan 0.000 0.475 91 M N 3.333 122.917 119.600 -0.025 0.000 2.313 91 M HA 0.232 4.712 4.480 0.000 0.000 0.273 91 M C 0.461 176.744 176.300 -0.028 0.000 1.049 91 M CA 0.267 55.554 55.300 -0.021 0.000 1.004 91 M CB 0.298 32.893 32.600 -0.007 0.000 1.461 91 M HN 0.829 nan 8.290 nan 0.000 0.514 92 S N -1.462 114.213 115.700 -0.041 0.000 2.656 92 S HA 0.861 5.331 4.470 0.000 0.000 0.273 92 S C 0.132 174.699 174.600 -0.055 0.000 1.168 92 S CA 0.009 58.185 58.200 -0.040 0.000 0.817 92 S CB 1.882 65.064 63.200 -0.031 0.000 1.146 92 S HN 0.589 nan 8.310 nan 0.000 0.475 93 G N 1.165 109.936 108.800 -0.048 0.000 2.693 93 G HA2 -0.149 3.811 3.960 0.000 0.000 0.226 93 G HA3 -0.149 3.811 3.960 0.000 0.000 0.226 93 G C -0.211 174.654 174.900 -0.058 0.000 1.354 93 G CA 0.328 45.397 45.100 -0.053 0.000 0.873 93 G HN 0.784 nan 8.290 nan 0.000 0.562 94 D N 0.413 120.776 120.400 -0.062 0.000 2.317 94 D HA 0.206 4.846 4.640 0.000 0.000 0.211 94 D C 2.199 178.453 176.300 -0.077 0.000 0.966 94 D CA 1.380 55.344 54.000 -0.059 0.000 0.876 94 D CB -0.101 40.668 40.800 -0.051 0.000 0.927 94 D HN 0.884 nan 8.370 nan 0.000 0.519 95 A N 0.458 123.212 122.820 -0.109 0.000 2.423 95 A HA 0.045 4.365 4.320 0.000 0.000 0.246 95 A C 0.923 178.426 177.584 -0.135 0.000 1.278 95 A CA -0.362 51.588 52.037 -0.145 0.000 0.903 95 A CB -0.172 18.687 19.000 -0.236 0.000 0.997 95 A HN -0.065 nan 8.150 nan 0.000 0.510 96 K N 0.297 120.640 120.400 -0.096 0.000 2.504 96 K HA 0.190 4.510 4.320 0.000 0.000 0.278 96 K C 1.267 177.830 176.600 -0.060 0.000 1.025 96 K CA 1.287 57.531 56.287 -0.073 0.000 1.093 96 K CB -0.148 32.321 32.500 -0.051 0.000 0.873 96 K HN 0.809 nan 8.250 nan 0.000 0.483 97 G N 2.173 110.943 108.800 -0.050 0.000 2.234 97 G HA2 -0.246 3.714 3.960 0.000 0.000 0.235 97 G HA3 -0.246 3.714 3.960 0.000 0.000 0.235 97 G C -0.048 174.833 174.900 -0.031 0.000 0.997 97 G CA 0.155 45.235 45.100 -0.033 0.000 0.623 97 G HN 0.629 nan 8.290 nan 0.000 0.514 98 S N 1.174 116.838 115.700 -0.060 0.000 2.564 98 S HA 0.564 5.034 4.470 0.000 0.000 0.278 98 S C 0.592 175.229 174.600 0.063 0.000 1.333 98 S CA -0.048 58.125 58.200 -0.045 0.000 1.048 98 S CB 0.826 63.931 63.200 -0.159 0.000 0.900 98 S HN 0.522 nan 8.310 nan 0.000 0.505 99 R N 1.112 121.665 120.500 0.089 0.000 2.514 99 R HA 0.691 5.031 4.340 0.000 0.000 0.301 99 R C 0.410 176.693 176.300 -0.029 0.000 0.962 99 R CA -0.612 55.512 56.100 0.041 0.000 0.882 99 R CB 1.831 32.078 30.300 -0.087 0.000 1.143 99 R HN 0.717 nan 8.270 nan 0.000 0.452 100 G N 1.344 109.956 108.800 -0.313 0.000 3.021 100 G HA2 0.691 4.651 3.960 0.000 0.000 0.290 100 G HA3 0.691 4.651 3.960 0.000 0.000 0.290 100 G C -1.564 172.797 174.900 -0.899 0.000 1.291 100 G CA -0.472 44.144 45.100 -0.807 0.000 0.834 100 G HN 0.300 nan 8.290 nan 0.000 0.564 101 F N -0.692 119.124 119.950 -0.222 0.000 2.578 101 F HA 0.494 5.021 4.527 0.000 0.000 0.311 101 F C 0.192 175.930 175.800 -0.104 0.000 1.094 101 F CA -0.907 57.039 58.000 -0.090 0.000 0.923 101 F CB 2.286 41.281 39.000 -0.008 0.000 1.230 101 F HN 0.214 nan 8.300 nan 0.000 0.450 102 V N 1.816 121.823 119.914 0.155 0.000 2.485 102 V HA 0.089 4.209 4.120 0.000 0.000 0.287 102 V C 0.980 177.137 176.094 0.105 0.000 1.022 102 V CA 0.809 63.164 62.300 0.093 0.000 1.067 102 V CB 0.732 32.609 31.823 0.089 0.000 0.967 102 V HN 1.034 nan 8.190 nan 0.000 0.479 103 T N 1.042 115.644 114.554 0.080 0.000 3.037 103 T HA 0.476 4.826 4.350 0.000 0.000 0.251 103 T C 0.673 175.405 174.700 0.054 0.000 1.079 103 T CA 0.460 62.597 62.100 0.062 0.000 1.067 103 T CB 0.495 69.398 68.868 0.058 0.000 0.948 103 T HN 1.122 nan 8.240 nan 0.000 0.496 104 G N 0.709 109.549 108.800 0.067 0.000 2.349 104 G HA2 0.515 4.475 3.960 0.000 0.000 0.294 104 G HA3 0.515 4.475 3.960 0.000 0.000 0.294 104 G C -2.320 172.643 174.900 0.105 0.000 1.380 104 G CA -0.870 44.276 45.100 0.076 0.000 0.811 104 G HN 0.568 nan 8.290 nan 0.000 0.519 105 K N -0.755 119.724 120.400 0.131 0.000 2.551 105 K HA 0.649 4.969 4.320 0.000 0.000 0.269 105 K C -1.919 174.832 176.600 0.252 0.000 0.949 105 K CA -1.078 55.312 56.287 0.172 0.000 0.849 105 K CB 2.393 34.971 32.500 0.129 0.000 1.411 105 K HN 0.739 nan 8.250 nan 0.000 0.432 106 H N 0.593 119.741 119.070 0.130 0.000 2.823 106 H HA 0.344 4.900 4.556 0.000 0.000 0.332 106 H C -0.628 174.735 175.328 0.059 0.000 0.980 106 H CA -0.820 55.308 56.048 0.134 0.000 1.286 106 H CB 1.667 31.512 29.762 0.140 0.000 1.541 106 H HN 0.913 nan 8.280 nan 0.000 0.521 107 G N 1.902 110.818 108.800 0.195 0.000 2.572 107 G HA2 0.436 4.396 3.960 0.000 0.000 0.261 107 G HA3 0.436 4.396 3.960 0.000 0.000 0.261 107 G C 0.695 175.499 174.900 -0.160 0.000 1.197 107 G CA 0.358 45.468 45.100 0.016 0.000 0.870 107 G HN 1.039 nan 8.290 nan 0.000 0.548 108 G N -0.826 107.893 108.800 -0.136 0.000 4.315 108 G HA2 -0.240 3.720 3.960 0.000 0.000 0.280 108 G HA3 -0.240 3.720 3.960 0.000 0.000 0.280 108 G C 1.638 176.387 174.900 -0.251 0.000 1.649 108 G CA 1.590 46.582 45.100 -0.179 0.000 1.108 108 G HN 1.958 nan 8.290 nan 0.000 0.667 109 V N -0.963 118.693 119.914 -0.431 0.000 2.720 109 V HA 0.103 4.223 4.120 0.000 0.000 0.256 109 V C 1.050 176.908 176.094 -0.394 0.000 1.082 109 V CA 1.990 64.007 62.300 -0.472 0.000 1.101 109 V CB -1.085 30.277 31.823 -0.768 0.000 0.693 109 V HN 1.429 nan 8.190 nan 0.000 0.479 110 N N 0.969 119.475 118.700 -0.323 0.000 2.663 110 N HA -0.182 4.558 4.740 0.000 0.000 0.263 110 N C -0.351 175.211 175.510 0.086 0.000 1.109 110 N CA 1.147 54.142 53.050 -0.091 0.000 0.701 110 N CB -2.053 36.417 38.487 -0.027 0.000 0.879 110 N HN 0.916 nan 8.380 nan 0.000 0.550 111 H N -1.241 117.830 119.070 0.002 0.000 2.492 111 H HA 0.572 5.128 4.556 0.000 0.000 0.345 111 H C -0.049 175.324 175.328 0.075 0.000 1.136 111 H CA -1.104 54.967 56.048 0.038 0.000 1.202 111 H CB 1.672 31.463 29.762 0.049 0.000 1.524 111 H HN -0.057 nan 8.280 nan 0.000 0.506 112 V N 4.950 124.972 119.914 0.180 0.000 2.472 112 V HA 0.202 4.322 4.120 0.000 0.000 0.290 112 V C -0.053 176.103 176.094 0.103 0.000 1.037 112 V CA -0.615 61.760 62.300 0.126 0.000 0.908 112 V CB 1.358 33.233 31.823 0.087 0.000 0.985 112 V HN 0.485 nan 8.190 nan 0.000 0.454 113 L N 5.348 126.631 121.223 0.100 0.000 2.317 113 L HA 0.740 5.080 4.340 0.000 0.000 0.281 113 L C -0.793 176.099 176.870 0.037 0.000 1.024 113 L CA -0.726 54.159 54.840 0.075 0.000 0.810 113 L CB 1.797 43.915 42.059 0.098 0.000 1.240 113 L HN 0.329 nan 8.230 nan 0.000 0.427 114 V N 0.946 120.857 119.914 -0.004 0.000 2.638 114 V HA 0.257 4.377 4.120 0.000 0.000 0.306 114 V C -0.831 175.178 176.094 -0.141 0.000 1.052 114 V CA -0.723 61.507 62.300 -0.116 0.000 0.885 114 V CB 1.874 33.551 31.823 -0.243 0.000 0.999 114 V HN 0.696 nan 8.190 nan 0.000 0.424 115 H N 4.065 123.001 119.070 -0.223 0.000 2.562 115 H HA 0.675 5.231 4.556 0.000 0.000 0.314 115 H C -1.378 173.728 175.328 -0.371 0.000 1.079 115 H CA -0.171 55.786 56.048 -0.150 0.000 1.349 115 H CB 0.645 30.419 29.762 0.020 0.000 1.432 115 H HN 0.436 nan 8.280 nan 0.000 0.479 116 F N 1.778 121.414 119.950 -0.522 0.000 2.556 116 F HA 0.280 4.807 4.527 0.000 0.000 0.327 116 F C 0.611 176.021 175.800 -0.648 0.000 1.059 116 F CA -1.048 56.689 58.000 -0.439 0.000 0.953 116 F CB 1.233 40.093 39.000 -0.234 0.000 1.227 116 F HN 0.563 nan 8.300 nan 0.000 0.478 117 E N 0.703 120.851 120.200 -0.088 0.000 2.467 117 E HA -0.101 4.249 4.350 0.000 0.000 0.264 117 E C 0.919 177.517 176.600 -0.004 0.000 1.020 117 E CA 0.258 56.653 56.400 -0.009 0.000 0.945 117 E CB 0.491 30.230 29.700 0.064 0.000 0.942 117 E HN 0.714 nan 8.360 nan 0.000 0.449 118 E N 1.914 122.135 120.200 0.034 0.000 2.114 118 E HA -0.297 4.053 4.350 0.000 0.000 0.199 118 E C 1.171 177.794 176.600 0.039 0.000 1.008 118 E CA 1.810 58.239 56.400 0.049 0.000 0.810 118 E CB 0.178 29.920 29.700 0.070 0.000 0.739 118 E HN 0.435 nan 8.360 nan 0.000 0.456 119 E N -0.344 119.873 120.200 0.028 0.000 2.204 119 E HA -0.122 4.228 4.350 0.000 0.000 0.194 119 E C 1.969 178.563 176.600 -0.010 0.000 0.989 119 E CA 0.799 57.208 56.400 0.013 0.000 0.824 119 E CB 0.001 29.708 29.700 0.011 0.000 0.756 119 E HN 0.127 nan 8.360 nan 0.000 0.477 120 V N 0.859 120.756 119.914 -0.028 0.000 2.548 120 V HA -0.166 3.954 4.120 0.000 0.000 0.249 120 V C 2.053 178.087 176.094 -0.100 0.000 1.055 120 V CA 1.130 63.371 62.300 -0.098 0.000 1.065 120 V CB -0.387 31.338 31.823 -0.163 0.000 0.681 120 V HN 0.283 nan 8.190 nan 0.000 0.462 121 L N 0.525 121.733 121.223 -0.025 0.000 2.083 121 L HA -0.073 4.267 4.340 0.000 0.000 0.209 121 L C 2.588 179.522 176.870 0.107 0.000 1.083 121 L CA 1.733 56.584 54.840 0.019 0.000 0.752 121 L CB -1.058 41.053 42.059 0.086 0.000 0.899 121 L HN 0.477 nan 8.230 nan 0.000 0.433 122 G N -0.115 108.743 108.800 0.098 0.000 2.509 122 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 122 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 122 G C 1.584 176.500 174.900 0.027 0.000 1.124 122 G CA 0.291 45.437 45.100 0.077 0.000 0.776 122 G HN 0.360 nan 8.290 nan 0.000 0.547 123 K N -0.523 119.869 120.400 -0.013 0.000 2.379 123 K HA 0.281 4.601 4.320 0.000 0.000 0.194 123 K C 0.566 177.132 176.600 -0.056 0.000 1.031 123 K CA -0.266 55.996 56.287 -0.041 0.000 1.037 123 K CB 0.334 32.793 32.500 -0.067 0.000 0.824 123 K HN 0.235 nan 8.250 nan 0.000 0.516 124 L N 1.316 122.503 121.223 -0.061 0.000 2.418 124 L HA 0.257 4.598 4.340 0.000 0.000 0.265 124 L C -0.202 176.644 176.870 -0.041 0.000 1.143 124 L CA -0.560 54.222 54.840 -0.097 0.000 0.809 124 L CB 0.724 42.693 42.059 -0.151 0.000 1.124 124 L HN 0.043 nan 8.230 nan 0.000 0.456 125 M N 1.571 121.139 119.600 -0.053 0.000 2.501 125 M HA 0.396 4.876 4.480 0.000 0.000 0.293 125 M C -1.037 175.240 176.300 -0.038 0.000 1.192 125 M CA -0.524 54.759 55.300 -0.028 0.000 0.886 125 M CB 1.884 34.469 32.600 -0.025 0.000 1.710 125 M HN 0.109 nan 8.290 nan 0.000 0.457 126 V N 4.886 124.783 119.914 -0.029 0.000 2.617 126 V HA 0.368 4.488 4.120 0.000 0.000 0.304 126 V C 1.331 177.405 176.094 -0.032 0.000 1.040 126 V CA 1.850 64.129 62.300 -0.036 0.000 1.149 126 V CB 0.039 31.845 31.823 -0.028 0.000 0.914 126 V HN 1.203 nan 8.190 nan 0.000 0.487 127 G N 3.614 112.392 108.800 -0.036 0.000 2.217 127 G HA2 -0.195 3.765 3.960 0.000 0.000 0.246 127 G HA3 -0.195 3.765 3.960 0.000 0.000 0.246 127 G C -0.029 174.853 174.900 -0.030 0.000 0.990 127 G CA 0.049 45.131 45.100 -0.029 0.000 0.627 127 G HN 0.689 nan 8.290 nan 0.000 0.522 128 D N 1.449 121.826 120.400 -0.038 0.000 2.423 128 D HA 0.397 5.037 4.640 0.000 0.000 0.238 128 D C 0.895 177.176 176.300 -0.032 0.000 1.142 128 D CA 0.407 54.381 54.000 -0.042 0.000 0.884 128 D CB 0.581 41.341 40.800 -0.066 0.000 1.199 128 D HN 0.406 nan 8.370 nan 0.000 0.438 129 K N 1.455 121.839 120.400 -0.026 0.000 2.270 129 K HA 0.366 4.686 4.320 0.000 0.000 0.276 129 K C -0.214 176.385 176.600 -0.001 0.000 1.023 129 K CA -0.360 55.920 56.287 -0.012 0.000 0.955 129 K CB 1.100 33.594 32.500 -0.010 0.000 0.975 129 K HN 0.277 nan 8.250 nan 0.000 0.471 130 I N 3.635 124.215 120.570 0.017 0.000 2.533 130 I HA 0.254 4.424 4.170 0.000 0.000 0.290 130 I C -1.037 175.105 176.117 0.041 0.000 1.056 130 I CA -0.901 60.426 61.300 0.044 0.000 1.057 130 I CB 1.563 39.603 38.000 0.066 0.000 1.240 130 I HN 0.456 nan 8.210 nan 0.000 0.423 131 L N 7.777 129.028 121.223 0.046 0.000 2.313 131 L HA 0.621 4.961 4.340 0.000 0.000 0.283 131 L C -0.927 175.970 176.870 0.044 0.000 1.013 131 L CA -0.046 54.816 54.840 0.037 0.000 0.816 131 L CB 1.223 43.297 42.059 0.025 0.000 1.236 131 L HN 0.388 nan 8.230 nan 0.000 0.419 132 I N 4.931 125.527 120.570 0.044 0.000 2.339 132 I HA 0.323 4.493 4.170 0.000 0.000 0.290 132 I C -0.031 176.119 176.117 0.055 0.000 0.994 132 I CA -0.621 60.709 61.300 0.051 0.000 1.191 132 I CB 1.234 39.268 38.000 0.057 0.000 1.343 132 I HN 0.508 nan 8.210 nan 0.000 0.458 133 K N 6.150 126.585 120.400 0.059 0.000 2.127 133 K HA 0.432 4.752 4.320 0.000 0.000 0.261 133 K C -0.015 176.656 176.600 0.120 0.000 1.129 133 K CA -0.294 56.029 56.287 0.060 0.000 0.993 133 K CB 0.596 33.113 32.500 0.028 0.000 1.410 133 K HN 0.680 nan 8.250 nan 0.000 0.380 134 A N 2.801 125.694 122.820 0.121 0.000 2.409 134 A HA 0.341 4.661 4.320 0.000 0.000 0.262 134 A C -1.188 176.557 177.584 0.269 0.000 1.113 134 A CA -0.129 52.003 52.037 0.158 0.000 0.790 134 A CB 0.052 19.116 19.000 0.108 0.000 1.046 134 A HN 0.769 nan 8.150 nan 0.000 0.496 135 W N 1.577 122.886 121.300 0.016 0.000 3.775 135 W HA 0.502 5.162 4.660 0.000 0.000 0.315 135 W C 0.239 176.757 176.519 -0.002 0.000 1.169 135 W CA 0.000 57.350 57.345 0.007 0.000 1.266 135 W CB 0.916 30.384 29.460 0.014 0.000 1.269 135 W HN 1.517 nan 8.180 nan 0.000 0.471 136 G N 2.992 111.629 108.800 -0.272 0.000 3.302 136 G HA2 -0.106 3.854 3.960 0.000 0.000 0.216 136 G HA3 -0.106 3.854 3.960 0.000 0.000 0.216 136 G C -0.125 174.630 174.900 -0.240 0.000 1.008 136 G CA -0.643 44.212 45.100 -0.409 0.000 0.852 136 G HN 0.288 nan 8.290 nan 0.000 0.485 137 Q N 0.690 120.419 119.800 -0.118 0.000 2.313 137 Q HA 0.478 4.818 4.340 0.000 0.000 0.266 137 Q C 1.213 177.167 176.000 -0.077 0.000 0.989 137 Q CA 1.110 56.862 55.803 -0.086 0.000 0.890 137 Q CB 1.177 29.893 28.738 -0.036 0.000 1.200 137 Q HN 1.415 nan 8.270 nan 0.000 0.396 138 G N 1.379 110.128 108.800 -0.086 0.000 2.218 138 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 138 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 138 G C -0.153 174.685 174.900 -0.103 0.000 0.994 138 G CA -0.084 44.975 45.100 -0.068 0.000 0.637 138 G HN 0.479 nan 8.290 nan 0.000 0.505 139 L N 1.531 122.651 121.223 -0.172 0.000 2.525 139 L HA 0.611 4.951 4.340 0.000 0.000 0.278 139 L C 0.287 177.043 176.870 -0.190 0.000 1.218 139 L CA 0.654 55.360 54.840 -0.223 0.000 0.878 139 L CB 0.416 42.261 42.059 -0.356 0.000 1.127 139 L HN 0.244 nan 8.230 nan 0.000 0.492 140 K N 5.162 125.472 120.400 -0.151 0.000 2.422 140 K HA 0.498 4.818 4.320 0.000 0.000 0.251 140 K C -1.387 175.167 176.600 -0.075 0.000 0.933 140 K CA -0.690 55.536 56.287 -0.102 0.000 0.798 140 K CB 1.690 34.158 32.500 -0.053 0.000 1.238 140 K HN 0.515 nan 8.250 nan 0.000 0.428 141 L N 5.175 126.377 121.223 -0.035 0.000 2.283 141 L HA 0.210 4.550 4.340 0.000 0.000 0.287 141 L C 1.125 178.039 176.870 0.074 0.000 1.073 141 L CA -0.264 54.611 54.840 0.058 0.000 0.822 141 L CB 0.294 42.431 42.059 0.131 0.000 1.186 141 L HN 0.602 nan 8.230 nan 0.000 0.436 142 L N 2.055 123.313 121.223 0.058 0.000 2.217 142 L HA -0.072 4.268 4.340 0.000 0.000 0.211 142 L C 1.092 177.957 176.870 -0.008 0.000 1.107 142 L CA 0.840 55.693 54.840 0.022 0.000 0.783 142 L CB -0.111 41.958 42.059 0.017 0.000 0.919 142 L HN 0.695 nan 8.230 nan 0.000 0.442 143 D N -1.625 118.765 120.400 -0.018 0.000 2.340 143 D HA 0.068 4.708 4.640 0.000 0.000 0.217 143 D C 0.348 176.312 176.300 -0.560 0.000 1.081 143 D CA 0.426 54.282 54.000 -0.241 0.000 0.842 143 D CB 0.332 40.961 40.800 -0.285 0.000 0.934 143 D HN 0.396 nan 8.370 nan 0.000 0.511 144 H N 0.101 119.179 119.070 0.012 0.000 2.597 144 H HA 0.139 4.695 4.556 0.000 0.000 0.225 144 H C -1.758 173.570 175.328 -0.001 0.000 1.422 144 H CA -1.035 55.020 56.048 0.011 0.000 1.335 144 H CB 1.440 31.214 29.762 0.021 0.000 1.783 144 H HN -0.021 nan 8.280 nan 0.000 0.513 145 P HA -0.142 nan 4.420 nan 0.000 0.219 145 P C 0.702 178.022 177.300 0.034 0.000 1.146 145 P CA 1.131 64.250 63.100 0.032 0.000 0.808 145 P CB 0.503 32.210 31.700 0.011 0.000 0.779 146 D N -0.609 119.817 120.400 0.044 0.000 2.328 146 D HA 0.065 4.705 4.640 0.000 0.000 0.226 146 D C 0.204 176.519 176.300 0.025 0.000 1.066 146 D CA 0.258 54.277 54.000 0.032 0.000 0.861 146 D CB 0.478 41.297 40.800 0.031 0.000 0.912 146 D HN 0.087 nan 8.370 nan 0.000 0.521 147 V N 2.729 122.667 119.914 0.040 0.000 2.311 147 V HA 0.118 4.238 4.120 0.000 0.000 0.275 147 V C 0.249 176.330 176.094 -0.022 0.000 1.022 147 V CA -0.818 61.489 62.300 0.012 0.000 0.830 147 V CB 1.338 33.176 31.823 0.025 0.000 1.012 147 V HN -0.164 nan 8.190 nan 0.000 0.452 148 K N 4.375 124.740 120.400 -0.058 0.000 2.234 148 K HA 0.563 4.883 4.320 0.000 0.000 0.282 148 K C -0.246 176.288 176.600 -0.111 0.000 1.039 148 K CA -0.281 55.946 56.287 -0.100 0.000 0.928 148 K CB 1.924 34.332 32.500 -0.153 0.000 1.039 148 K HN 0.568 nan 8.250 nan 0.000 0.470 149 V N 0.171 119.992 119.914 -0.155 0.000 2.815 149 V HA 0.814 4.934 4.120 0.000 0.000 0.314 149 V C -0.301 175.672 176.094 -0.201 0.000 1.064 149 V CA -1.080 61.097 62.300 -0.204 0.000 0.952 149 V CB 1.614 33.200 31.823 -0.396 0.000 1.020 149 V HN 0.928 nan 8.190 nan 0.000 0.439 150 M N 1.159 120.654 119.600 -0.176 0.000 2.790 150 M HA 0.600 5.080 4.480 0.000 0.000 0.272 150 M C -0.482 175.757 176.300 -0.102 0.000 1.168 150 M CA -0.603 54.615 55.300 -0.137 0.000 0.829 150 M CB 1.880 34.417 32.600 -0.105 0.000 1.675 150 M HN 0.620 nan 8.290 nan 0.000 0.505 151 N N 0.055 118.707 118.700 -0.081 0.000 2.741 151 N HA -0.155 4.585 4.740 0.000 0.000 0.251 151 N C -1.079 174.405 175.510 -0.043 0.000 1.112 151 N CA 1.457 54.481 53.050 -0.042 0.000 0.750 151 N CB -1.185 37.296 38.487 -0.010 0.000 1.119 151 N HN 0.793 nan 8.380 nan 0.000 0.561 152 I N 0.182 120.695 120.570 -0.094 0.000 2.571 152 I HA 0.130 4.300 4.170 0.000 0.000 0.289 152 I C -0.436 175.588 176.117 -0.155 0.000 1.115 152 I CA -0.703 60.550 61.300 -0.078 0.000 1.045 152 I CB 1.505 39.495 38.000 -0.017 0.000 1.238 152 I HN -0.104 nan 8.210 nan 0.000 0.424 153 D N 8.892 129.231 120.400 -0.101 0.000 2.531 153 D HA 0.009 4.649 4.640 0.000 0.000 0.239 153 D C -1.843 174.311 176.300 -0.243 0.000 1.144 153 D CA -0.816 53.089 54.000 -0.160 0.000 0.869 153 D CB 1.749 42.569 40.800 0.033 0.000 1.160 153 D HN 0.303 nan 8.370 nan 0.000 0.484 154 P HA -0.097 nan 4.420 nan 0.000 0.220 154 P C 0.645 177.867 177.300 -0.129 0.000 1.148 154 P CA 0.740 63.606 63.100 -0.391 0.000 0.803 154 P CB 0.347 31.637 31.700 -0.684 0.000 0.782 155 D N -0.890 119.479 120.400 -0.051 0.000 2.117 155 D HA -0.110 4.530 4.640 0.000 0.000 0.198 155 D C 1.852 178.122 176.300 -0.049 0.000 0.982 155 D CA 0.847 54.862 54.000 0.025 0.000 0.828 155 D CB -0.801 40.090 40.800 0.152 0.000 0.967 155 D HN 0.062 nan 8.370 nan 0.000 0.464 156 L N 0.251 121.449 121.223 -0.041 0.000 2.046 156 L HA -0.099 4.241 4.340 0.000 0.000 0.208 156 L C 2.081 178.872 176.870 -0.130 0.000 1.077 156 L CA 1.267 56.046 54.840 -0.102 0.000 0.747 156 L CB -0.796 41.225 42.059 -0.064 0.000 0.896 156 L HN -0.082 nan 8.230 nan 0.000 0.432 157 F N 0.971 120.793 119.950 -0.212 0.000 2.120 157 F HA -0.261 4.266 4.527 0.000 0.000 0.300 157 F C 2.306 177.963 175.800 -0.238 0.000 1.095 157 F CA 2.135 60.010 58.000 -0.208 0.000 1.249 157 F CB -0.314 38.568 39.000 -0.197 0.000 0.995 157 F HN 0.260 nan 8.300 nan 0.000 0.480 158 E N -0.355 119.695 120.200 -0.251 0.000 2.409 158 E HA -0.171 4.179 4.350 0.000 0.000 0.198 158 E C 1.545 177.885 176.600 -0.433 0.000 1.024 158 E CA 0.841 56.963 56.400 -0.463 0.000 0.861 158 E CB -0.077 29.285 29.700 -0.564 0.000 0.788 158 E HN 0.481 nan 8.360 nan 0.000 0.521 159 K N -0.047 120.096 120.400 -0.429 0.000 2.358 159 K HA 0.162 4.482 4.320 0.000 0.000 0.197 159 K C 1.233 177.392 176.600 -0.735 0.000 1.025 159 K CA -0.087 55.901 56.287 -0.499 0.000 1.104 159 K CB 0.568 32.738 32.500 -0.551 0.000 0.855 159 K HN 0.082 nan 8.250 nan 0.000 0.531 160 L N 0.246 121.108 121.223 -0.601 0.000 2.599 160 L HA 0.085 4.425 4.340 0.000 0.000 0.230 160 L C 0.988 177.700 176.870 -0.264 0.000 1.141 160 L CA 0.440 54.993 54.840 -0.478 0.000 0.877 160 L CB -0.302 41.535 42.059 -0.369 0.000 1.009 160 L HN 0.394 nan 8.230 nan 0.000 0.447 161 G N 1.050 109.711 108.800 -0.231 0.000 2.147 161 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 161 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 161 G C 0.190 175.015 174.900 -0.126 0.000 1.005 161 G CA -0.195 44.832 45.100 -0.121 0.000 0.713 161 G HN 0.312 nan 8.290 nan 0.000 0.515 162 I N 0.475 120.918 120.570 -0.211 0.000 2.496 162 I HA 0.339 4.509 4.170 0.000 0.000 0.285 162 I C 0.658 176.699 176.117 -0.127 0.000 1.080 162 I CA 0.336 61.517 61.300 -0.199 0.000 1.404 162 I CB 0.966 38.736 38.000 -0.384 0.000 1.403 162 I HN 0.193 nan 8.210 nan 0.000 0.539 163 Q N 5.254 125.017 119.800 -0.062 0.000 2.315 163 Q HA 0.286 4.626 4.340 0.000 0.000 0.273 163 Q C -1.056 174.940 176.000 -0.007 0.000 1.053 163 Q CA -0.788 54.989 55.803 -0.043 0.000 0.817 163 Q CB 2.853 31.552 28.738 -0.064 0.000 1.326 163 Q HN 0.510 nan 8.270 nan 0.000 0.423 164 E N 3.069 123.264 120.200 -0.009 0.000 1.996 164 E HA 0.189 4.539 4.350 0.000 0.000 0.280 164 E C -1.221 175.396 176.600 0.028 0.000 1.092 164 E CA 0.035 56.449 56.400 0.024 0.000 0.862 164 E CB 0.448 30.184 29.700 0.061 0.000 1.066 164 E HN 0.274 nan 8.360 nan 0.000 0.396 165 K N 3.553 123.978 120.400 0.041 0.000 2.507 165 K HA 0.193 4.513 4.320 0.000 0.000 0.251 165 K C -0.571 176.045 176.600 0.027 0.000 0.943 165 K CA -0.972 55.284 56.287 -0.051 0.000 0.794 165 K CB 1.375 33.678 32.500 -0.329 0.000 1.188 165 K HN 0.491 nan 8.250 nan 0.000 0.428 166 N N 1.712 120.423 118.700 0.019 0.000 2.740 166 N HA -0.200 4.540 4.740 0.000 0.000 0.248 166 N C 0.307 175.872 175.510 0.091 0.000 1.062 166 N CA 1.447 54.524 53.050 0.045 0.000 0.704 166 N CB -1.117 37.390 38.487 0.034 0.000 0.968 166 N HN 1.047 nan 8.380 nan 0.000 0.547 167 G N -0.883 107.973 108.800 0.093 0.000 2.225 167 G HA2 -0.326 3.634 3.960 0.000 0.000 0.267 167 G HA3 -0.326 3.634 3.960 0.000 0.000 0.267 167 G C -0.083 174.891 174.900 0.124 0.000 1.024 167 G CA 1.074 46.238 45.100 0.106 0.000 0.784 167 G HN 0.710 nan 8.290 nan 0.000 0.507 168 K N -1.291 119.201 120.400 0.154 0.000 2.533 168 K HA 0.578 4.898 4.320 0.000 0.000 0.272 168 K C -0.502 176.162 176.600 0.108 0.000 0.985 168 K CA -1.138 55.208 56.287 0.100 0.000 0.876 168 K CB 1.843 34.350 32.500 0.012 0.000 1.452 168 K HN 0.063 nan 8.250 nan 0.000 0.439 169 I N 2.800 123.355 120.570 -0.026 0.000 2.297 169 I HA 0.153 4.323 4.170 0.000 0.000 0.291 169 I C 0.029 176.121 176.117 -0.040 0.000 1.033 169 I CA -0.382 60.888 61.300 -0.050 0.000 1.253 169 I CB 0.358 38.266 38.000 -0.154 0.000 1.396 169 I HN 0.275 nan 8.210 nan 0.000 0.476 170 H N 5.873 124.902 119.070 -0.070 0.000 2.527 170 H HA 0.441 4.997 4.556 0.000 0.000 0.321 170 H C -0.727 174.558 175.328 -0.071 0.000 1.087 170 H CA -0.564 55.449 56.048 -0.057 0.000 1.337 170 H CB 1.990 31.724 29.762 -0.047 0.000 1.440 170 H HN 0.231 nan 8.280 nan 0.000 0.490 171 V N 5.809 125.726 119.914 0.004 0.000 2.482 171 V HA 0.188 4.308 4.120 0.000 0.000 0.295 171 V C -2.387 173.695 176.094 -0.020 0.000 1.026 171 V CA -1.911 60.370 62.300 -0.031 0.000 0.856 171 V CB 1.792 33.587 31.823 -0.047 0.000 1.001 171 V HN 0.642 nan 8.190 nan 0.000 0.424 172 P HA 0.367 nan 4.420 nan 0.000 0.276 172 P C -0.748 176.545 177.300 -0.012 0.000 1.235 172 P CA 0.006 63.101 63.100 -0.009 0.000 0.772 172 P CB 1.162 32.860 31.700 -0.003 0.000 0.871 173 V N 1.180 121.087 119.914 -0.012 0.000 3.007 173 V HA 0.416 4.536 4.120 0.000 0.000 0.311 173 V C 0.923 177.008 176.094 -0.015 0.000 1.120 173 V CA -0.700 61.591 62.300 -0.016 0.000 0.980 173 V CB 1.728 33.536 31.823 -0.025 0.000 1.033 173 V HN 0.309 nan 8.190 nan 0.000 0.429 174 V N -0.950 118.954 119.914 -0.016 0.000 3.129 174 V HA 0.756 4.876 4.120 0.000 0.000 0.259 174 V C 0.768 176.847 176.094 -0.024 0.000 1.116 174 V CA 1.140 63.430 62.300 -0.018 0.000 1.127 174 V CB -0.468 31.347 31.823 -0.014 0.000 0.742 174 V HN 2.124 nan 8.190 nan 0.000 0.474 175 A N -0.390 122.411 122.820 -0.031 0.000 2.608 175 A HA 0.707 5.027 4.320 0.000 0.000 0.292 175 A C -1.032 176.522 177.584 -0.050 0.000 1.066 175 A CA -0.922 51.091 52.037 -0.040 0.000 0.676 175 A CB 1.290 20.264 19.000 -0.043 0.000 1.277 175 A HN 0.238 nan 8.150 nan 0.000 0.413 176 K N 1.528 121.894 120.400 -0.056 0.000 2.425 176 K HA 0.540 4.860 4.320 0.000 0.000 0.259 176 K C -1.292 175.255 176.600 -0.089 0.000 0.978 176 K CA -0.146 56.102 56.287 -0.066 0.000 0.883 176 K CB 1.515 33.983 32.500 -0.054 0.000 1.110 176 K HN 0.574 nan 8.250 nan 0.000 0.436 177 I N 5.224 125.724 120.570 -0.116 0.000 2.325 177 I HA 0.203 4.373 4.170 0.000 0.000 0.291 177 I C -2.142 173.849 176.117 -0.209 0.000 1.019 177 I CA -2.436 58.767 61.300 -0.162 0.000 1.302 177 I CB 0.984 38.877 38.000 -0.177 0.000 1.401 177 I HN 0.239 nan 8.210 nan 0.000 0.485 178 P HA 0.038 nan 4.420 nan 0.000 0.269 178 P C 0.516 177.601 177.300 -0.359 0.000 1.215 178 P CA -0.102 62.812 63.100 -0.311 0.000 0.780 178 P CB 0.882 32.263 31.700 -0.531 0.000 0.898 179 A N 3.169 125.868 122.820 -0.201 0.000 1.915 179 A HA -0.269 4.051 4.320 0.000 0.000 0.220 179 A C 1.854 179.387 177.584 -0.085 0.000 1.198 179 A CA 2.124 54.060 52.037 -0.168 0.000 0.647 179 A CB -1.908 17.286 19.000 0.325 0.000 0.825 179 A HN 0.818 nan 8.150 nan 0.000 0.456 180 H N -2.487 116.588 119.070 0.008 0.000 2.559 180 H HA 0.120 4.676 4.556 0.000 0.000 0.273 180 H C 1.106 176.429 175.328 -0.009 0.000 1.000 180 H CA 1.030 57.084 56.048 0.011 0.000 1.195 180 H CB -0.328 29.433 29.762 -0.001 0.000 1.368 180 H HN 0.392 nan 8.280 nan 0.000 0.592 181 M N 0.745 120.211 119.600 -0.224 0.000 2.428 181 M HA 0.191 4.671 4.480 0.000 0.000 0.239 181 M C 0.008 176.242 176.300 -0.110 0.000 1.121 181 M CA 0.045 55.267 55.300 -0.130 0.000 1.019 181 M CB 0.145 32.623 32.600 -0.203 0.000 1.485 181 M HN 0.141 nan 8.290 nan 0.000 0.484 182 M N -0.124 119.414 119.600 -0.104 0.000 2.233 182 M HA 0.475 4.955 4.480 0.000 0.000 0.355 182 M C 0.971 177.307 176.300 0.059 0.000 1.191 182 M CA -0.081 55.172 55.300 -0.080 0.000 1.101 182 M CB 0.825 33.386 32.600 -0.066 0.000 1.592 182 M HN 0.173 nan 8.290 nan 0.000 0.461 183 G N 0.704 109.527 108.800 0.039 0.000 3.359 183 G HA2 0.202 4.162 3.960 0.000 0.000 0.187 183 G HA3 0.202 4.162 3.960 0.000 0.000 0.187 183 G C -0.538 174.404 174.900 0.070 0.000 1.294 183 G CA -0.272 44.857 45.100 0.048 0.000 0.769 183 G HN 0.610 nan 8.290 nan 0.000 0.733 184 S N 0.280 115.940 115.700 -0.068 0.000 2.626 184 S HA 0.375 4.845 4.470 0.000 0.000 0.303 184 S C 1.380 176.055 174.600 0.125 0.000 1.256 184 S CA 1.700 59.852 58.200 -0.080 0.000 1.069 184 S CB -0.175 62.768 63.200 -0.429 0.000 0.807 184 S HN 2.186 nan 8.310 nan 0.000 0.500 185 G N 4.194 113.074 108.800 0.133 0.000 2.278 185 G HA2 -0.202 3.758 3.960 0.000 0.000 0.210 185 G HA3 -0.202 3.758 3.960 0.000 0.000 0.210 185 G C 0.242 175.182 174.900 0.066 0.000 1.000 185 G CA -0.165 45.028 45.100 0.154 0.000 0.635 185 G HN 0.778 nan 8.290 nan 0.000 0.495 186 I N 1.858 122.502 120.570 0.123 0.000 2.826 186 I HA 0.282 4.452 4.170 0.000 0.000 0.295 186 I C 1.759 177.860 176.117 -0.026 0.000 1.213 186 I CA 2.183 63.491 61.300 0.013 0.000 1.436 186 I CB 0.385 38.452 38.000 0.112 0.000 1.348 186 I HN 1.174 nan 8.210 nan 0.000 0.570 187 G N 4.090 112.840 108.800 -0.083 0.000 2.176 187 G HA2 -0.181 3.779 3.960 0.000 0.000 0.232 187 G HA3 -0.181 3.779 3.960 0.000 0.000 0.232 187 G C 0.394 175.269 174.900 -0.043 0.000 0.986 187 G CA -0.127 44.943 45.100 -0.050 0.000 0.643 187 G HN 1.025 nan 8.290 nan 0.000 0.522 188 A N 0.406 123.192 122.820 -0.057 0.000 2.483 188 A HA 0.688 5.008 4.320 0.000 0.000 0.238 188 A C 1.719 179.281 177.584 -0.036 0.000 1.070 188 A CA 1.480 53.496 52.037 -0.035 0.000 0.770 188 A CB 0.509 19.491 19.000 -0.030 0.000 1.008 188 A HN 1.287 nan 8.150 nan 0.000 0.497 189 S N 0.563 116.254 115.700 -0.015 0.000 2.370 189 S HA -0.066 4.405 4.470 0.000 0.000 0.226 189 S C 1.058 175.659 174.600 0.002 0.000 1.033 189 S CA 1.780 59.977 58.200 -0.005 0.000 1.011 189 S CB -0.205 62.996 63.200 0.002 0.000 0.852 189 S HN 1.083 nan 8.310 nan 0.000 0.457 190 S N -0.600 115.098 115.700 -0.003 0.000 2.594 190 S HA 0.450 4.920 4.470 0.000 0.000 0.296 190 S C 0.778 175.363 174.600 -0.026 0.000 1.124 190 S CA -0.131 58.069 58.200 -0.001 0.000 1.011 190 S CB 1.737 64.946 63.200 0.015 0.000 1.016 190 S HN 0.450 nan 8.310 nan 0.000 0.485 191 S N 3.791 119.459 115.700 -0.052 0.000 2.469 191 S HA -0.062 4.408 4.470 0.000 0.000 0.238 191 S C 1.735 176.319 174.600 -0.027 0.000 0.998 191 S CA 0.849 59.013 58.200 -0.062 0.000 0.957 191 S CB -0.441 62.704 63.200 -0.092 0.000 0.764 191 S HN 0.919 nan 8.310 nan 0.000 0.514 192 A N 1.507 124.314 122.820 -0.021 0.000 2.168 192 A HA 0.182 4.502 4.320 0.000 0.000 0.215 192 A C 2.061 179.652 177.584 0.012 0.000 1.152 192 A CA 1.026 53.057 52.037 -0.009 0.000 0.716 192 A CB -0.425 18.569 19.000 -0.011 0.000 0.794 192 A HN 0.845 nan 8.150 nan 0.000 0.465 193 S N -2.717 112.994 115.700 0.019 0.000 2.846 193 S HA 0.424 4.894 4.470 0.000 0.000 0.249 193 S C 0.111 174.740 174.600 0.048 0.000 1.028 193 S CA 0.384 58.603 58.200 0.032 0.000 1.043 193 S CB 0.023 63.238 63.200 0.024 0.000 0.990 193 S HN 0.369 nan 8.310 nan 0.000 0.564 194 T N 1.862 116.452 114.554 0.060 0.000 2.749 194 T HA 0.421 4.771 4.350 0.000 0.000 0.310 194 T C -2.417 172.361 174.700 0.131 0.000 1.496 194 T CA -0.546 61.613 62.100 0.098 0.000 1.006 194 T CB 1.551 70.469 68.868 0.083 0.000 1.457 194 T HN 0.372 nan 8.240 nan 0.000 0.497 195 D N 0.843 121.363 120.400 0.201 0.000 2.440 195 D HA 0.563 5.203 4.640 0.000 0.000 0.258 195 D C -0.702 175.795 176.300 0.329 0.000 1.092 195 D CA -0.267 53.875 54.000 0.236 0.000 1.016 195 D CB 0.983 41.904 40.800 0.202 0.000 1.141 195 D HN 0.610 nan 8.370 nan 0.000 0.552 196 Y N -2.471 117.870 120.300 0.069 0.000 2.615 196 Y HA 0.578 5.128 4.550 0.000 0.000 0.341 196 Y C -1.693 174.221 175.900 0.023 0.000 1.089 196 Y CA -1.615 56.528 58.100 0.072 0.000 1.049 196 Y CB 0.628 39.130 38.460 0.071 0.000 1.296 196 Y HN 0.051 nan 8.280 nan 0.000 0.470 197 D N 1.957 122.367 120.400 0.017 0.000 2.198 197 D HA 0.385 5.025 4.640 0.000 0.000 0.245 197 D C -0.317 175.860 176.300 -0.205 0.000 1.079 197 D CA -0.050 53.892 54.000 -0.097 0.000 0.854 197 D CB 1.606 42.412 40.800 0.010 0.000 1.148 197 D HN 0.614 nan 8.370 nan 0.000 0.456 198 I N 2.438 122.883 120.570 -0.209 0.000 2.421 198 I HA 0.048 4.218 4.170 0.000 0.000 0.291 198 I C 1.144 177.220 176.117 -0.069 0.000 1.089 198 I CA -0.171 61.032 61.300 -0.161 0.000 1.354 198 I CB 0.322 38.242 38.000 -0.134 0.000 1.413 198 I HN 0.284 nan 8.210 nan 0.000 0.513 199 M N 5.371 124.946 119.600 -0.042 0.000 3.310 199 M HA 0.527 5.007 4.480 0.000 0.000 0.233 199 M C 0.054 176.382 176.300 0.047 0.000 1.267 199 M CA -0.189 55.119 55.300 0.013 0.000 1.301 199 M CB 0.036 32.646 32.600 0.016 0.000 1.186 199 M HN 0.455 nan 8.290 nan 0.000 0.515 200 A N 0.436 123.297 122.820 0.068 0.000 2.289 200 A HA 0.598 4.918 4.320 0.000 0.000 0.298 200 A C 0.897 178.589 177.584 0.180 0.000 1.208 200 A CA -0.750 51.342 52.037 0.090 0.000 0.845 200 A CB 0.568 19.608 19.000 0.065 0.000 1.125 200 A HN 0.616 nan 8.150 nan 0.000 0.517 201 S N 2.182 117.958 115.700 0.126 0.000 2.453 201 S HA -0.001 4.469 4.470 0.000 0.000 0.231 201 S C 0.619 175.316 174.600 0.162 0.000 1.005 201 S CA 0.666 58.965 58.200 0.166 0.000 0.949 201 S CB -0.174 63.079 63.200 0.089 0.000 0.774 201 S HN 0.769 nan 8.310 nan 0.000 0.510 202 N N 0.109 118.764 118.700 -0.076 0.000 2.264 202 N HA 0.274 5.014 4.740 0.000 0.000 0.288 202 N C -2.658 172.509 175.510 -0.573 0.000 1.094 202 N CA -1.506 51.311 53.050 -0.389 0.000 0.817 202 N CB 2.076 40.450 38.487 -0.187 0.000 1.604 202 N HN -0.182 nan 8.380 nan 0.000 0.473 203 P HA -0.113 nan 4.420 nan 0.000 0.218 203 P C 0.603 177.748 177.300 -0.259 0.000 1.148 203 P CA 1.454 64.228 63.100 -0.543 0.000 0.822 203 P CB 0.586 32.016 31.700 -0.450 0.000 0.784 204 E N -0.170 119.897 120.200 -0.221 0.000 2.204 204 E HA -0.154 4.196 4.350 0.000 0.000 0.195 204 E C 1.594 178.136 176.600 -0.098 0.000 0.990 204 E CA 0.981 57.303 56.400 -0.130 0.000 0.821 204 E CB -0.838 28.797 29.700 -0.108 0.000 0.750 204 E HN 0.313 nan 8.360 nan 0.000 0.477 205 D N -0.060 120.277 120.400 -0.105 0.000 2.309 205 D HA -0.113 4.527 4.640 0.000 0.000 0.212 205 D C 1.091 177.359 176.300 -0.053 0.000 0.968 205 D CA 0.828 54.792 54.000 -0.059 0.000 0.882 205 D CB 0.135 40.911 40.800 -0.041 0.000 0.918 205 D HN 0.277 nan 8.370 nan 0.000 0.503 206 L N -0.866 120.312 121.223 -0.075 0.000 2.728 206 L HA 0.285 4.625 4.340 0.000 0.000 0.238 206 L C 1.243 178.077 176.870 -0.060 0.000 1.143 206 L CA -0.057 54.742 54.840 -0.067 0.000 0.937 206 L CB 0.274 42.293 42.059 -0.067 0.000 1.225 206 L HN -0.056 nan 8.230 nan 0.000 0.507 207 G N 1.441 110.206 108.800 -0.058 0.000 2.221 207 G HA2 -0.226 3.734 3.960 0.000 0.000 0.265 207 G HA3 -0.226 3.734 3.960 0.000 0.000 0.265 207 G C 0.054 174.923 174.900 -0.052 0.000 1.041 207 G CA 0.395 45.466 45.100 -0.049 0.000 0.807 207 G HN 0.327 nan 8.290 nan 0.000 0.502 208 V N -4.821 115.054 119.914 -0.066 0.000 3.078 208 V HA 0.937 5.057 4.120 0.000 0.000 0.311 208 V C 0.975 177.024 176.094 -0.076 0.000 1.138 208 V CA -0.167 62.097 62.300 -0.060 0.000 1.007 208 V CB 1.247 33.041 31.823 -0.049 0.000 1.045 208 V HN 1.287 nan 8.190 nan 0.000 0.432 209 A N 0.675 123.458 122.820 -0.061 0.000 2.067 209 A HA 0.295 4.615 4.320 0.000 0.000 0.217 209 A C 0.658 178.196 177.584 -0.077 0.000 1.156 209 A CA 1.794 53.791 52.037 -0.067 0.000 0.683 209 A CB -0.528 18.443 19.000 -0.048 0.000 0.808 209 A HN 1.099 nan 8.150 nan 0.000 0.455 210 D N -2.892 117.473 120.400 -0.058 0.000 2.648 210 D HA 0.502 5.142 4.640 0.000 0.000 0.244 210 D C -1.850 174.458 176.300 0.014 0.000 1.244 210 D CA -0.369 53.614 54.000 -0.028 0.000 0.772 210 D CB 1.288 42.086 40.800 -0.003 0.000 1.379 210 D HN 0.011 nan 8.370 nan 0.000 0.428 211 L N 1.643 122.928 121.223 0.103 0.000 2.409 211 L HA 0.588 4.928 4.340 0.000 0.000 0.272 211 L C -1.045 175.910 176.870 0.142 0.000 0.980 211 L CA -0.285 54.631 54.840 0.128 0.000 0.826 211 L CB 1.530 43.712 42.059 0.204 0.000 1.268 211 L HN 0.333 nan 8.230 nan 0.000 0.407 212 K N 4.564 125.009 120.400 0.074 0.000 2.208 212 K HA 0.586 4.906 4.320 0.000 0.000 0.247 212 K C -1.005 175.617 176.600 0.036 0.000 0.953 212 K CA -0.820 55.508 56.287 0.067 0.000 0.837 212 K CB 1.663 34.190 32.500 0.044 0.000 1.131 212 K HN 0.518 nan 8.250 nan 0.000 0.431 213 L N 1.725 122.974 121.223 0.044 0.000 2.540 213 L HA -0.014 4.326 4.340 0.000 0.000 0.276 213 L C 1.320 178.190 176.870 0.001 0.000 1.212 213 L CA 0.959 55.808 54.840 0.015 0.000 0.893 213 L CB -0.151 41.927 42.059 0.031 0.000 1.138 213 L HN 1.117 nan 8.230 nan 0.000 0.491 214 G N 1.554 110.347 108.800 -0.012 0.000 2.194 214 G HA2 -0.224 3.736 3.960 0.000 0.000 0.236 214 G HA3 -0.224 3.736 3.960 0.000 0.000 0.236 214 G C 0.100 174.993 174.900 -0.012 0.000 0.987 214 G CA -0.268 44.823 45.100 -0.016 0.000 0.635 214 G HN 0.602 nan 8.290 nan 0.000 0.520 215 D N 0.461 120.854 120.400 -0.012 0.000 2.372 215 D HA 0.472 5.112 4.640 0.000 0.000 0.243 215 D C 0.979 177.274 176.300 -0.008 0.000 1.121 215 D CA 0.131 54.126 54.000 -0.009 0.000 0.898 215 D CB 0.757 41.553 40.800 -0.006 0.000 1.202 215 D HN 0.358 nan 8.370 nan 0.000 0.428 216 I N 1.830 122.399 120.570 -0.001 0.000 2.331 216 I HA 0.240 4.410 4.170 0.000 0.000 0.292 216 I C 0.203 176.311 176.117 -0.016 0.000 0.998 216 I CA -0.734 60.564 61.300 -0.003 0.000 1.267 216 I CB 1.120 39.124 38.000 0.008 0.000 1.386 216 I HN 0.043 nan 8.210 nan 0.000 0.476 217 V N 2.880 122.779 119.914 -0.025 0.000 3.001 217 V HA 0.955 5.075 4.120 0.000 0.000 0.314 217 V C -0.284 175.786 176.094 -0.040 0.000 1.099 217 V CA -0.751 61.526 62.300 -0.039 0.000 0.989 217 V CB 1.719 33.507 31.823 -0.057 0.000 1.040 217 V HN 0.763 nan 8.190 nan 0.000 0.434 218 A N 3.423 126.214 122.820 -0.048 0.000 2.324 218 A HA 0.910 5.230 4.320 0.000 0.000 0.330 218 A C -0.545 176.996 177.584 -0.072 0.000 1.165 218 A CA -0.767 51.241 52.037 -0.049 0.000 0.813 218 A CB 0.806 19.777 19.000 -0.048 0.000 1.197 218 A HN 0.932 nan 8.150 nan 0.000 0.484 219 I N 2.105 122.636 120.570 -0.064 0.000 2.382 219 I HA 0.187 4.357 4.170 0.000 0.000 0.285 219 I C -0.045 176.024 176.117 -0.081 0.000 1.007 219 I CA -0.189 61.047 61.300 -0.107 0.000 1.142 219 I CB 1.627 39.571 38.000 -0.094 0.000 1.289 219 I HN 0.704 nan 8.210 nan 0.000 0.453 220 Q N 5.313 125.050 119.800 -0.105 0.000 2.332 220 Q HA 0.102 4.442 4.340 0.000 0.000 0.263 220 Q C -0.333 175.636 176.000 -0.052 0.000 0.979 220 Q CA -0.077 55.685 55.803 -0.068 0.000 0.885 220 Q CB 0.607 29.309 28.738 -0.060 0.000 1.218 220 Q HN 0.528 nan 8.270 nan 0.000 0.405 221 D N 0.902 121.279 120.400 -0.037 0.000 2.981 221 D HA -0.185 4.455 4.640 0.000 0.000 0.223 221 D C -0.800 175.529 176.300 0.048 0.000 1.151 221 D CA 1.165 55.106 54.000 -0.097 0.000 0.827 221 D CB -1.274 39.449 40.800 -0.129 0.000 1.101 221 D HN 0.616 nan 8.370 nan 0.000 0.426 222 H N 0.062 119.097 119.070 -0.058 0.000 2.547 222 H HA 0.376 4.932 4.556 0.000 0.000 0.342 222 H C -0.530 174.790 175.328 -0.014 0.000 1.048 222 H CA -0.871 55.180 56.048 0.004 0.000 1.204 222 H CB 1.761 31.596 29.762 0.123 0.000 1.493 222 H HN -0.082 nan 8.280 nan 0.000 0.511 223 D N 1.693 122.107 120.400 0.024 0.000 2.177 223 D HA 0.120 4.760 4.640 0.000 0.000 0.247 223 D C -0.049 176.222 176.300 -0.048 0.000 1.063 223 D CA -0.382 53.607 54.000 -0.018 0.000 0.867 223 D CB 0.877 41.654 40.800 -0.039 0.000 1.168 223 D HN 0.466 nan 8.370 nan 0.000 0.445 224 N N 2.337 121.001 118.700 -0.061 0.000 2.451 224 N HA 0.050 4.790 4.740 0.000 0.000 0.271 224 N C 0.314 175.719 175.510 -0.175 0.000 1.410 224 N CA -0.061 52.928 53.050 -0.102 0.000 0.884 224 N CB 0.992 39.448 38.487 -0.053 0.000 1.332 224 N HN 0.231 nan 8.380 nan 0.000 0.498 225 S N -0.049 115.509 115.700 -0.236 0.000 2.382 225 S HA -0.051 4.419 4.470 0.000 0.000 0.228 225 S C 0.718 174.758 174.600 -0.933 0.000 1.027 225 S CA 1.455 59.325 58.200 -0.551 0.000 0.991 225 S CB 0.143 63.013 63.200 -0.549 0.000 0.823 225 S HN 0.434 nan 8.310 nan 0.000 0.469 226 Y N -0.132 120.139 120.300 -0.047 0.000 3.147 226 Y HA 0.475 5.025 4.550 0.000 0.000 0.153 226 Y C 1.603 177.468 175.900 -0.060 0.000 0.875 226 Y CA -0.506 57.567 58.100 -0.046 0.000 1.849 226 Y CB -0.827 37.610 38.460 -0.039 0.000 1.322 226 Y HN 0.174 nan 8.280 nan 0.000 0.348 227 G N 0.897 109.756 108.800 0.097 0.000 2.634 227 G HA2 0.411 4.371 3.960 0.000 0.000 0.255 227 G HA3 0.411 4.371 3.960 0.000 0.000 0.255 227 G C -0.939 173.902 174.900 -0.098 0.000 1.205 227 G CA -0.277 44.817 45.100 -0.009 0.000 0.884 227 G HN 0.045 nan 8.290 nan 0.000 0.549 228 V N 0.672 120.484 119.914 -0.171 0.000 2.465 228 V HA 0.564 4.684 4.120 0.000 0.000 0.279 228 V C 1.198 177.065 176.094 -0.378 0.000 1.045 228 V CA 1.002 63.095 62.300 -0.345 0.000 0.938 228 V CB 0.659 32.205 31.823 -0.462 0.000 0.986 228 V HN 1.765 nan 8.190 nan 0.000 0.467 229 G N 3.733 112.267 108.800 -0.442 0.000 2.171 229 G HA2 -0.227 3.733 3.960 0.000 0.000 0.238 229 G HA3 -0.227 3.733 3.960 0.000 0.000 0.238 229 G C -0.017 174.560 174.900 -0.537 0.000 1.039 229 G CA 0.207 45.031 45.100 -0.460 0.000 0.759 229 G HN 0.871 nan 8.290 nan 0.000 0.501 230 K N 0.488 120.679 120.400 -0.348 0.000 2.349 230 K HA 0.440 4.760 4.320 0.000 0.000 0.289 230 K C 0.325 176.793 176.600 -0.219 0.000 1.064 230 K CA -0.907 55.258 56.287 -0.203 0.000 0.947 230 K CB -0.134 32.311 32.500 -0.093 0.000 1.007 230 K HN 0.348 nan 8.250 nan 0.000 0.478 231 Y N 4.436 124.612 120.300 -0.207 0.000 2.526 231 Y HA 0.161 4.711 4.550 0.000 0.000 0.330 231 Y C -0.251 175.665 175.900 0.027 0.000 1.156 231 Y CA 0.469 58.570 58.100 0.001 0.000 1.419 231 Y CB 0.503 39.008 38.460 0.074 0.000 1.250 231 Y HN 0.711 nan 8.280 nan 0.000 0.540 232 R N 5.191 125.254 120.500 -0.727 0.000 2.603 232 R HA 0.213 4.553 4.340 0.000 0.000 0.280 232 R C -1.624 174.329 176.300 -0.579 0.000 1.185 232 R CA -0.978 54.833 56.100 -0.483 0.000 1.039 232 R CB 0.708 30.902 30.300 -0.178 0.000 1.247 232 R HN 0.618 nan 8.270 nan 0.000 0.413 233 K N 2.500 122.617 120.400 -0.470 0.000 2.453 233 K HA 0.192 4.512 4.320 0.000 0.000 0.280 233 K C 0.924 177.441 176.600 -0.137 0.000 1.045 233 K CA 1.981 58.125 56.287 -0.239 0.000 1.059 233 K CB 0.424 32.908 32.500 -0.026 0.000 0.901 233 K HN 0.767 nan 8.250 nan 0.000 0.475 234 G N 2.057 110.791 108.800 -0.109 0.000 2.195 234 G HA2 -0.267 3.693 3.960 0.000 0.000 0.246 234 G HA3 -0.267 3.693 3.960 0.000 0.000 0.246 234 G C 0.271 175.130 174.900 -0.069 0.000 0.984 234 G CA 0.057 45.116 45.100 -0.068 0.000 0.633 234 G HN 0.961 nan 8.290 nan 0.000 0.525 235 A N -0.611 122.152 122.820 -0.095 0.000 2.366 235 A HA 0.785 5.105 4.320 0.000 0.000 0.249 235 A C 0.397 177.956 177.584 -0.041 0.000 1.084 235 A CA 0.574 52.574 52.037 -0.062 0.000 0.794 235 A CB 1.432 20.394 19.000 -0.064 0.000 1.034 235 A HN 1.847 nan 8.150 nan 0.000 0.491 236 V N 1.011 120.910 119.914 -0.024 0.000 2.888 236 V HA 0.742 4.862 4.120 0.000 0.000 0.309 236 V C -0.389 175.707 176.094 0.002 0.000 1.114 236 V CA -0.207 62.083 62.300 -0.015 0.000 0.940 236 V CB 2.329 34.131 31.823 -0.035 0.000 1.021 236 V HN 1.038 nan 8.190 nan 0.000 0.426 237 S N 6.344 122.057 115.700 0.021 0.000 2.566 237 S HA 0.780 5.250 4.470 0.000 0.000 0.298 237 S C -1.061 173.549 174.600 0.016 0.000 1.083 237 S CA -0.619 57.601 58.200 0.033 0.000 0.978 237 S CB 1.666 64.922 63.200 0.094 0.000 1.073 237 S HN 0.678 nan 8.310 nan 0.000 0.491 238 I N 1.810 122.391 120.570 0.018 0.000 2.474 238 I HA 0.717 4.887 4.170 0.000 0.000 0.294 238 I C 0.597 176.729 176.117 0.025 0.000 1.005 238 I CA -0.251 61.055 61.300 0.011 0.000 1.113 238 I CB 1.093 39.099 38.000 0.011 0.000 1.289 238 I HN 0.809 nan 8.210 nan 0.000 0.436 239 G N 4.363 113.170 108.800 0.013 0.000 2.727 239 G HA2 0.690 4.650 3.960 0.000 0.000 0.289 239 G HA3 0.690 4.650 3.960 0.000 0.000 0.289 239 G C -1.780 173.120 174.900 -0.000 0.000 1.418 239 G CA -0.443 44.668 45.100 0.018 0.000 0.818 239 G HN 0.283 nan 8.290 nan 0.000 0.486 240 V N 0.228 120.142 119.914 0.000 0.000 2.540 240 V HA 0.433 4.553 4.120 0.000 0.000 0.302 240 V C 0.086 176.160 176.094 -0.034 0.000 1.035 240 V CA -0.776 61.519 62.300 -0.008 0.000 0.873 240 V CB 1.615 33.443 31.823 0.009 0.000 0.992 240 V HN 0.585 nan 8.190 nan 0.000 0.428 241 V N 5.649 125.533 119.914 -0.050 0.000 2.521 241 V HA 0.117 4.237 4.120 0.000 0.000 0.286 241 V C 1.006 177.050 176.094 -0.083 0.000 1.034 241 V CA 0.667 62.912 62.300 -0.092 0.000 1.045 241 V CB 1.256 33.031 31.823 -0.079 0.000 0.974 241 V HN 0.873 nan 8.190 nan 0.000 0.480 242 V N 1.593 121.426 119.914 -0.134 0.000 3.612 242 V HA 0.409 4.529 4.120 0.000 0.000 0.268 242 V C 0.303 176.383 176.094 -0.022 0.000 1.365 242 V CA 0.754 63.018 62.300 -0.060 0.000 1.044 242 V CB -0.404 31.415 31.823 -0.007 0.000 0.820 242 V HN 1.029 nan 8.190 nan 0.000 0.444 243 H N -0.700 118.310 119.070 -0.100 0.000 2.990 243 H HA 0.799 5.355 4.556 0.000 0.000 0.343 243 H C -0.112 175.128 175.328 -0.147 0.000 1.270 243 H CA -0.256 55.718 56.048 -0.124 0.000 1.118 243 H CB 0.928 30.582 29.762 -0.179 0.000 1.861 243 H HN 0.226 nan 8.280 nan 0.000 0.544 244 S N 0.922 116.692 115.700 0.117 0.000 2.617 244 S HA 0.550 5.020 4.470 0.000 0.000 0.259 244 S C 0.744 175.301 174.600 -0.071 0.000 1.301 244 S CA -0.430 57.770 58.200 0.000 0.000 0.984 244 S CB 0.170 63.385 63.200 0.026 0.000 0.954 244 S HN 1.111 nan 8.310 nan 0.000 0.572 245 A N 0.128 122.787 122.820 -0.268 0.000 2.475 245 A HA 0.450 4.770 4.320 0.000 0.000 0.239 245 A C 0.401 177.897 177.584 -0.147 0.000 1.087 245 A CA -0.228 51.610 52.037 -0.331 0.000 0.779 245 A CB -0.929 17.776 19.000 -0.491 0.000 1.036 245 A HN 1.018 nan 8.150 nan 0.000 0.506 246 C N -1.007 118.226 119.300 -0.111 0.000 2.889 246 C HA 0.565 5.025 4.460 0.000 0.000 0.307 246 C C 1.636 176.640 174.990 0.023 0.000 1.251 246 C CA 0.046 59.009 59.018 -0.092 0.000 1.593 246 C CB 1.368 28.968 27.740 -0.234 0.000 2.104 246 C HN 0.998 nan 8.230 nan 0.000 0.476 247 V N -0.847 119.099 119.914 0.052 0.000 3.125 247 V HA 0.146 4.266 4.120 0.000 0.000 0.249 247 V C 0.786 176.933 176.094 0.088 0.000 1.113 247 V CA 0.776 63.120 62.300 0.073 0.000 1.106 247 V CB -0.520 31.346 31.823 0.072 0.000 0.768 247 V HN 0.710 nan 8.190 nan 0.000 0.468 248 S N 1.411 117.174 115.700 0.104 0.000 2.601 248 S HA 0.736 5.206 4.470 0.000 0.000 0.271 248 S C 0.512 175.234 174.600 0.204 0.000 1.305 248 S CA 0.085 58.366 58.200 0.136 0.000 1.022 248 S CB 1.241 64.507 63.200 0.110 0.000 0.940 248 S HN 0.927 nan 8.310 nan 0.000 0.525 249 A N 1.118 124.041 122.820 0.173 0.000 2.540 249 A HA 0.482 4.802 4.320 0.000 0.000 0.239 249 A C 1.521 179.212 177.584 0.178 0.000 1.061 249 A CA 0.263 52.387 52.037 0.145 0.000 0.758 249 A CB -1.105 17.954 19.000 0.100 0.000 0.991 249 A HN 1.837 nan 8.150 nan 0.000 0.502 250 G N 1.135 109.993 108.800 0.096 0.000 2.189 250 G HA2 -0.216 3.744 3.960 0.000 0.000 0.267 250 G HA3 -0.216 3.744 3.960 0.000 0.000 0.267 250 G C 0.279 175.113 174.900 -0.110 0.000 0.975 250 G CA 0.773 45.873 45.100 -0.001 0.000 0.644 250 G HN 1.070 nan 8.290 nan 0.000 0.537 251 H N -0.147 118.972 119.070 0.082 0.000 2.651 251 H HA 0.690 5.246 4.556 0.000 0.000 0.353 251 H C 0.637 175.964 175.328 -0.002 0.000 1.178 251 H CA 0.350 56.438 56.048 0.067 0.000 1.224 251 H CB 1.872 31.698 29.762 0.108 0.000 1.702 251 H HN 0.842 nan 8.280 nan 0.000 0.550 252 G N 0.517 109.358 108.800 0.068 0.000 2.325 252 G HA2 0.127 4.088 3.960 0.000 0.000 0.295 252 G HA3 0.127 4.088 3.960 0.000 0.000 0.295 252 G C -3.179 171.646 174.900 -0.125 0.000 1.274 252 G CA -0.995 44.084 45.100 -0.035 0.000 0.857 252 G HN 0.240 nan 8.290 nan 0.000 0.499 253 P HA 0.341 nan 4.420 nan 0.000 0.267 253 P C 0.591 177.588 177.300 -0.504 0.000 1.205 253 P CA 0.562 63.429 63.100 -0.389 0.000 0.765 253 P CB 0.879 32.403 31.700 -0.293 0.000 0.828 254 G N 2.178 110.347 108.800 -1.052 0.000 2.503 254 G HA2 0.459 4.419 3.960 0.000 0.000 0.257 254 G HA3 0.459 4.419 3.960 0.000 0.000 0.257 254 G C -0.972 173.719 174.900 -0.347 0.000 1.214 254 G CA -0.246 44.452 45.100 -0.670 0.000 0.839 254 G HN 0.369 nan 8.290 nan 0.000 0.559 255 V N 1.265 121.080 119.914 -0.164 0.000 2.638 255 V HA 0.339 4.459 4.120 0.000 0.000 0.306 255 V C -0.276 175.851 176.094 0.054 0.000 1.052 255 V CA -0.692 61.556 62.300 -0.087 0.000 0.885 255 V CB 1.933 33.665 31.823 -0.152 0.000 0.999 255 V HN 0.547 nan 8.190 nan 0.000 0.424 256 V N 5.453 125.397 119.914 0.051 0.000 2.394 256 V HA 0.367 4.487 4.120 0.000 0.000 0.282 256 V C 0.129 176.270 176.094 0.078 0.000 1.031 256 V CA -0.536 61.816 62.300 0.087 0.000 0.881 256 V CB 1.913 33.776 31.823 0.066 0.000 0.982 256 V HN 0.641 nan 8.190 nan 0.000 0.451 257 V N 6.850 126.824 119.914 0.100 0.000 2.637 257 V HA 0.169 4.289 4.120 0.000 0.000 0.296 257 V C 1.058 177.170 176.094 0.031 0.000 1.046 257 V CA 0.439 62.785 62.300 0.075 0.000 1.066 257 V CB 1.102 32.971 31.823 0.077 0.000 0.968 257 V HN 0.895 nan 8.190 nan 0.000 0.483 258 I N 1.412 121.997 120.570 0.026 0.000 4.288 258 I HA 0.494 4.664 4.170 0.000 0.000 0.331 258 I C 0.319 176.439 176.117 0.005 0.000 1.322 258 I CA 0.338 61.647 61.300 0.014 0.000 1.149 258 I CB 0.548 38.576 38.000 0.047 0.000 1.112 258 I HN 0.579 nan 8.210 nan 0.000 0.403 259 M N 1.071 120.678 119.600 0.011 0.000 2.414 259 M HA 0.504 4.984 4.480 0.000 0.000 0.287 259 M C -1.706 174.587 176.300 -0.012 0.000 1.181 259 M CA -0.139 55.161 55.300 0.001 0.000 0.933 259 M CB 2.566 35.197 32.600 0.050 0.000 1.732 259 M HN 0.029 nan 8.290 nan 0.000 0.486 260 T N 2.274 116.807 114.554 -0.035 0.000 2.932 260 T HA 0.902 5.252 4.350 0.000 0.000 0.318 260 T C -0.789 173.885 174.700 -0.043 0.000 1.265 260 T CA 0.476 62.555 62.100 -0.035 0.000 1.036 260 T CB 1.887 70.725 68.868 -0.050 0.000 1.209 260 T HN 1.175 nan 8.240 nan 0.000 0.484 261 G N 2.505 111.286 108.800 -0.032 0.000 2.392 261 G HA2 0.402 4.362 3.960 0.000 0.000 0.260 261 G HA3 0.402 4.362 3.960 0.000 0.000 0.260 261 G C -1.857 173.028 174.900 -0.024 0.000 1.226 261 G CA -0.404 44.679 45.100 -0.027 0.000 0.913 261 G HN 0.819 nan 8.290 nan 0.000 0.483 262 D N -0.458 119.931 120.400 -0.019 0.000 2.181 262 D HA 0.416 5.056 4.640 0.000 0.000 0.248 262 D C 1.591 177.874 176.300 -0.028 0.000 1.020 262 D CA 0.040 54.026 54.000 -0.023 0.000 0.891 262 D CB 1.610 42.402 40.800 -0.013 0.000 1.187 262 D HN 0.553 nan 8.370 nan 0.000 0.443 263 E N 0.972 121.151 120.200 -0.035 0.000 2.333 263 E HA -0.199 4.151 4.350 0.000 0.000 0.198 263 E C 1.088 177.665 176.600 -0.038 0.000 1.007 263 E CA 1.035 57.410 56.400 -0.043 0.000 0.845 263 E CB -0.172 29.504 29.700 -0.041 0.000 0.766 263 E HN 0.336 nan 8.360 nan 0.000 0.507 264 S N 0.133 115.819 115.700 -0.022 0.000 2.515 264 S HA 0.019 4.489 4.470 0.000 0.000 0.231 264 S C 1.568 176.165 174.600 -0.004 0.000 0.987 264 S CA 0.248 58.442 58.200 -0.011 0.000 0.936 264 S CB 0.186 63.386 63.200 -0.001 0.000 0.766 264 S HN 0.125 nan 8.310 nan 0.000 0.528 265 K N 0.244 120.639 120.400 -0.009 0.000 2.435 265 K HA 0.459 4.779 4.320 0.000 0.000 0.199 265 K C 0.069 176.647 176.600 -0.037 0.000 1.153 265 K CA 0.173 56.463 56.287 0.006 0.000 0.974 265 K CB 0.678 33.198 32.500 0.034 0.000 0.997 265 K HN 0.425 nan 8.250 nan 0.000 0.547 266 I N 1.999 122.530 120.570 -0.065 0.000 2.436 266 I HA 0.244 4.414 4.170 0.000 0.000 0.289 266 I C -1.138 174.889 176.117 -0.151 0.000 1.010 266 I CA -1.148 60.093 61.300 -0.099 0.000 1.098 266 I CB 2.035 39.995 38.000 -0.067 0.000 1.266 266 I HN -0.216 nan 8.210 nan 0.000 0.434 267 L N 9.705 130.773 121.223 -0.258 0.000 2.324 267 L HA 0.595 4.935 4.340 0.000 0.000 0.274 267 L C -2.541 174.194 176.870 -0.225 0.000 1.012 267 L CA -2.093 52.557 54.840 -0.317 0.000 0.859 267 L CB 1.000 42.694 42.059 -0.609 0.000 1.224 267 L HN 0.218 nan 8.230 nan 0.000 0.429 268 P HA 0.169 nan 4.420 nan 0.000 0.271 268 P C -1.131 176.137 177.300 -0.054 0.000 1.220 268 P CA 0.055 63.110 63.100 -0.075 0.000 0.768 268 P CB 0.479 32.144 31.700 -0.059 0.000 0.848 269 E N 1.987 122.174 120.200 -0.021 0.000 2.114 269 E HA 0.146 4.496 4.350 0.000 0.000 0.266 269 E C -0.393 176.206 176.600 -0.002 0.000 0.896 269 E CA -0.590 55.815 56.400 0.008 0.000 0.750 269 E CB 1.268 31.000 29.700 0.054 0.000 1.121 269 E HN 0.459 nan 8.360 nan 0.000 0.413 270 E N 3.284 123.479 120.200 -0.007 0.000 2.265 270 E HA 0.169 4.519 4.350 0.000 0.000 0.272 270 E C -0.393 176.202 176.600 -0.007 0.000 1.067 270 E CA -0.408 55.986 56.400 -0.012 0.000 0.900 270 E CB 0.616 30.307 29.700 -0.016 0.000 1.017 270 E HN 0.326 nan 8.360 nan 0.000 0.431 271 V N 1.025 120.934 119.914 -0.008 0.000 3.164 271 V HA 0.383 4.503 4.120 0.000 0.000 0.313 271 V C 0.630 176.718 176.094 -0.010 0.000 1.188 271 V CA -0.593 61.703 62.300 -0.007 0.000 1.058 271 V CB 1.805 33.627 31.823 -0.002 0.000 1.110 271 V HN 0.743 nan 8.190 nan 0.000 0.453 272 E N -0.066 120.127 120.200 -0.011 0.000 2.230 272 E HA 0.105 4.455 4.350 0.000 0.000 0.192 272 E C 0.489 177.080 176.600 -0.015 0.000 0.987 272 E CA 0.512 56.904 56.400 -0.014 0.000 0.841 272 E CB 0.381 30.072 29.700 -0.014 0.000 0.783 272 E HN 0.555 nan 8.360 nan 0.000 0.481 273 R N 0.180 120.672 120.500 -0.014 0.000 2.515 273 R HA 0.483 4.824 4.340 0.000 0.000 0.291 273 R C -1.969 174.324 176.300 -0.010 0.000 1.046 273 R CA -0.208 55.880 56.100 -0.019 0.000 0.914 273 R CB 1.749 32.031 30.300 -0.029 0.000 1.191 273 R HN -0.049 nan 8.270 nan 0.000 0.435 274 A N 4.647 127.462 122.820 -0.009 0.000 2.684 274 A HA 0.437 4.757 4.320 0.000 0.000 0.289 274 A C -1.651 175.938 177.584 0.008 0.000 1.139 274 A CA -0.689 51.358 52.037 0.016 0.000 0.793 274 A CB 0.741 19.752 19.000 0.018 0.000 1.334 274 A HN 0.637 nan 8.150 nan 0.000 0.408 275 N N 2.458 121.148 118.700 -0.016 0.000 2.369 275 N HA 0.270 5.010 4.740 0.000 0.000 0.287 275 N C 0.764 176.225 175.510 -0.082 0.000 1.067 275 N CA -0.417 52.605 53.050 -0.046 0.000 0.888 275 N CB 1.753 40.192 38.487 -0.080 0.000 1.616 275 N HN 0.633 nan 8.380 nan 0.000 0.482 276 I N 0.983 121.549 120.570 -0.008 0.000 2.614 276 I HA -0.109 4.061 4.170 0.000 0.000 0.258 276 I C 1.803 177.853 176.117 -0.111 0.000 1.189 276 I CA 1.144 62.478 61.300 0.056 0.000 1.462 276 I CB -0.210 37.821 38.000 0.052 0.000 1.092 276 I HN 0.418 nan 8.210 nan 0.000 0.442 277 S N 0.816 116.406 115.700 -0.182 0.000 2.442 277 S HA -0.178 4.292 4.470 0.000 0.000 0.236 277 S C 1.452 175.864 174.600 -0.313 0.000 1.007 277 S CA 1.185 59.243 58.200 -0.237 0.000 0.965 277 S CB -0.666 62.419 63.200 -0.193 0.000 0.773 277 S HN 0.501 nan 8.310 nan 0.000 0.504 278 D N 0.706 120.812 120.400 -0.489 0.000 2.310 278 D HA -0.038 4.602 4.640 0.000 0.000 0.212 278 D C 0.816 176.696 176.300 -0.700 0.000 0.965 278 D CA 1.034 54.651 54.000 -0.639 0.000 0.879 278 D CB -0.206 40.090 40.800 -0.841 0.000 0.921 278 D HN 0.726 nan 8.370 nan 0.000 0.510 279 Y N -0.659 119.557 120.300 -0.141 0.000 2.430 279 Y HA 0.300 4.851 4.550 0.000 0.000 0.248 279 Y C 1.121 176.855 175.900 -0.277 0.000 1.108 279 Y CA -0.310 57.688 58.100 -0.171 0.000 1.264 279 Y CB 0.692 39.052 38.460 -0.166 0.000 1.172 279 Y HN -0.214 nan 8.280 nan 0.000 0.520 280 L N 0.000 121.070 121.223 -0.255 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.556 54.840 -0.473 0.000 0.813 280 L CB 0.000 41.690 42.059 -0.615 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502