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 3dcl_1_C DATA FIRST_RESID 0 DATA SEQUENCE HXRTNKDRLV RISVVGEIAP AKXRSPYSVT TEGTVRVIPV LGGITYNVKV DATA SEQUENCE GDSAYGWAGD HVEPGVSVXA RRKEEEIPLX TLSCIGNEVI VXSGDAKGSR DATA SEQUENCE GFVTGKHGGV NHVLVHFEEE VLGKLXVGDK ILIKAWGQGL KLLDHPDVKV DATA SEQUENCE XNIDPDLFEK LGIQEKNGKI HVPVVAKIPA HXXGSGIGAS SSASTDYDIX DATA SEQUENCE ASNPEDLGVA DLKLGDIVAI QDHDNSYGVG KYRKGAVSIG VVVHSACVSA DATA SEQUENCE GHGPGVVVIX TGDESKILPE EVERANISDY 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 0.000 175.348 175.328 0.033 0.000 0.993 0 H CA 0.000 56.049 56.048 0.002 0.000 1.023 0 H CB 0.000 nan 29.762 nan 0.000 1.292 3 T N -0.687 113.887 114.554 0.034 0.000 2.907 3 T HA 0.317 4.667 4.350 -0.000 0.000 0.290 3 T C 0.400 175.100 174.700 0.000 0.000 1.066 3 T CA -0.869 61.232 62.100 0.001 0.000 1.012 3 T CB 1.361 70.208 68.868 -0.034 0.000 1.184 3 T HN 0.565 nan 8.240 nan 0.000 0.522 4 N N 0.161 118.849 118.700 -0.020 0.000 2.322 4 N HA 0.014 4.754 4.740 -0.000 0.000 0.216 4 N C 1.095 176.611 175.510 0.011 0.000 1.144 4 N CA -0.335 52.712 53.050 -0.004 0.000 0.830 4 N CB -0.033 38.446 38.487 -0.014 0.000 1.034 4 N HN 0.841 nan 8.380 nan 0.000 0.484 5 K N 0.876 121.284 120.400 0.014 0.000 2.127 5 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 5 K C 0.220 176.919 176.600 0.165 0.000 1.047 5 K CA 1.705 58.029 56.287 0.061 0.000 0.927 5 K CB -0.013 32.531 32.500 0.073 0.000 0.716 5 K HN 0.086 nan 8.250 nan 0.000 0.450 6 D N 0.067 120.539 120.400 0.120 0.000 2.371 6 D HA -0.072 4.568 4.640 -0.000 0.000 0.221 6 D C 1.345 177.703 176.300 0.097 0.000 0.986 6 D CA 0.665 54.734 54.000 0.115 0.000 0.899 6 D CB 0.104 40.950 40.800 0.076 0.000 0.902 6 D HN 0.297 nan 8.370 nan 0.000 0.530 7 R N -0.093 120.458 120.500 0.085 0.000 2.334 7 R HA 0.217 4.557 4.340 -0.000 0.000 0.216 7 R C 0.506 176.858 176.300 0.087 0.000 0.905 7 R CA -0.121 56.019 56.100 0.066 0.000 1.064 7 R CB 0.625 30.948 30.300 0.039 0.000 1.046 7 R HN 0.099 nan 8.270 nan 0.000 0.508 8 L N 1.564 122.873 121.223 0.144 0.000 2.371 8 L HA 0.211 4.551 4.340 -0.000 0.000 0.272 8 L C 0.084 177.098 176.870 0.239 0.000 1.124 8 L CA -0.476 54.476 54.840 0.188 0.000 0.816 8 L CB 1.339 43.521 42.059 0.206 0.000 1.129 8 L HN -0.227 nan 8.230 nan 0.000 0.448 9 V N 3.656 123.685 119.914 0.193 0.000 2.407 9 V HA 0.340 4.460 4.120 -0.000 0.000 0.278 9 V C 0.248 176.469 176.094 0.211 0.000 1.037 9 V CA -0.544 61.846 62.300 0.150 0.000 0.900 9 V CB 1.376 33.253 31.823 0.089 0.000 0.983 9 V HN 0.681 nan 8.190 nan 0.000 0.459 10 R N 4.869 125.439 120.500 0.117 0.000 2.338 10 R HA 0.760 5.100 4.340 -0.000 0.000 0.317 10 R C -1.301 175.022 176.300 0.038 0.000 0.968 10 R CA -0.424 55.716 56.100 0.067 0.000 0.849 10 R CB 1.186 31.381 30.300 -0.175 0.000 1.128 10 R HN 0.793 nan 8.270 nan 0.000 0.448 11 I N 2.370 122.978 120.570 0.063 0.000 2.913 11 I HA 0.228 4.398 4.170 -0.000 0.000 0.302 11 I C -0.684 175.461 176.117 0.046 0.000 1.246 11 I CA -0.718 60.609 61.300 0.045 0.000 1.010 11 I CB 2.582 40.612 38.000 0.050 0.000 1.259 11 I HN 0.812 nan 8.210 nan 0.000 0.434 12 S N 5.513 121.232 115.700 0.032 0.000 2.465 12 S HA 0.424 4.894 4.470 -0.000 0.000 0.280 12 S C -0.630 173.992 174.600 0.037 0.000 1.232 12 S CA -0.560 57.659 58.200 0.032 0.000 1.066 12 S CB 0.566 63.780 63.200 0.023 0.000 0.929 12 S HN 0.332 nan 8.310 nan 0.000 0.494 13 V N 5.092 125.032 119.914 0.044 0.000 2.357 13 V HA 0.470 4.590 4.120 -0.000 0.000 0.284 13 V C 0.241 176.359 176.094 0.040 0.000 1.018 13 V CA -0.732 61.594 62.300 0.043 0.000 0.841 13 V CB 1.273 33.126 31.823 0.050 0.000 0.991 13 V HN 0.926 nan 8.190 nan 0.000 0.437 14 V N 2.881 122.815 119.914 0.032 0.000 2.713 14 V HA 1.121 5.241 4.120 -0.000 0.000 0.307 14 V C 0.321 176.431 176.094 0.027 0.000 1.052 14 V CA 0.185 62.502 62.300 0.029 0.000 0.967 14 V CB 1.327 33.163 31.823 0.022 0.000 1.019 14 V HN 0.937 nan 8.190 nan 0.000 0.459 15 G N 2.691 111.505 108.800 0.024 0.000 2.753 15 G HA2 0.745 4.705 3.960 -0.000 0.000 0.303 15 G HA3 0.745 4.705 3.960 -0.000 0.000 0.303 15 G C -1.227 173.677 174.900 0.007 0.000 1.242 15 G CA -0.114 44.995 45.100 0.016 0.000 0.810 15 G HN 1.291 nan 8.290 nan 0.000 0.515 16 E N -1.272 118.924 120.200 -0.007 0.000 2.412 16 E HA 0.514 4.864 4.350 -0.000 0.000 0.279 16 E C -1.183 175.391 176.600 -0.044 0.000 0.984 16 E CA -0.973 55.415 56.400 -0.019 0.000 0.788 16 E CB 1.835 31.524 29.700 -0.019 0.000 1.277 16 E HN 0.430 nan 8.360 nan 0.000 0.455 17 I N 1.663 122.203 120.570 -0.050 0.000 2.618 17 I HA 0.213 4.383 4.170 -0.000 0.000 0.284 17 I C 0.465 176.520 176.117 -0.103 0.000 1.146 17 I CA -0.021 61.232 61.300 -0.079 0.000 1.425 17 I CB 0.729 38.685 38.000 -0.073 0.000 1.383 17 I HN 0.638 nan 8.210 nan 0.000 0.562 18 A N 9.433 132.149 122.820 -0.173 0.000 2.302 18 A HA 0.636 4.956 4.320 -0.000 0.000 0.285 18 A C -2.278 175.228 177.584 -0.130 0.000 1.105 18 A CA -1.428 50.493 52.037 -0.193 0.000 0.816 18 A CB 0.119 18.838 19.000 -0.468 0.000 1.067 18 A HN 0.466 nan 8.150 nan 0.000 0.489 19 P HA 0.324 nan 4.420 nan 0.000 0.274 19 P C -0.199 177.086 177.300 -0.026 0.000 1.246 19 P CA -0.093 62.983 63.100 -0.039 0.000 0.795 19 P CB 0.683 32.374 31.700 -0.015 0.000 1.006 20 A N 2.359 125.167 122.820 -0.020 0.000 2.540 20 A HA 0.159 4.479 4.320 -0.000 0.000 0.239 20 A C 0.477 178.069 177.584 0.012 0.000 1.061 20 A CA 0.483 52.517 52.037 -0.005 0.000 0.758 20 A CB -0.500 18.494 19.000 -0.010 0.000 0.991 20 A HN 0.471 nan 8.150 nan 0.000 0.502 24 S N 0.319 116.013 115.700 -0.010 0.000 2.550 24 S HA 0.429 4.898 4.470 -0.000 0.000 0.270 24 S C -2.124 172.445 174.600 -0.050 0.000 1.145 24 S CA -1.141 57.054 58.200 -0.009 0.000 0.852 24 S CB 1.807 65.035 63.200 0.046 0.000 1.119 24 S HN -0.068 nan 8.310 nan 0.000 0.465 25 P HA 0.027 nan 4.420 nan 0.000 0.218 25 P C -0.361 176.818 177.300 -0.201 0.000 1.149 25 P CA 1.051 64.009 63.100 -0.237 0.000 0.817 25 P CB -0.145 31.288 31.700 -0.445 0.000 0.785 26 Y N 0.191 120.495 120.300 0.007 0.000 2.308 26 Y HA 0.336 4.886 4.550 -0.000 0.000 0.329 26 Y C 0.912 176.817 175.900 0.009 0.000 1.111 26 Y CA -0.726 57.380 58.100 0.010 0.000 1.179 26 Y CB 1.011 39.477 38.460 0.011 0.000 1.201 26 Y HN -0.219 nan 8.280 nan 0.000 0.483 27 S N 2.174 117.991 115.700 0.195 0.000 2.451 27 S HA 0.511 4.981 4.470 -0.000 0.000 0.301 27 S C -0.672 173.985 174.600 0.094 0.000 1.116 27 S CA -0.863 57.404 58.200 0.113 0.000 1.093 27 S CB 1.071 64.322 63.200 0.084 0.000 1.017 27 S HN 0.344 nan 8.310 nan 0.000 0.482 28 V N 3.978 123.931 119.914 0.065 0.000 2.461 28 V HA 0.355 4.475 4.120 -0.000 0.000 0.275 28 V C 1.066 177.188 176.094 0.046 0.000 1.047 28 V CA -0.605 61.719 62.300 0.041 0.000 0.955 28 V CB 0.866 32.709 31.823 0.033 0.000 0.988 28 V HN 1.029 nan 8.190 nan 0.000 0.471 29 T N 0.936 115.513 114.554 0.038 0.000 2.824 29 T HA 0.156 4.506 4.350 -0.000 0.000 0.277 29 T C 1.432 176.160 174.700 0.047 0.000 0.975 29 T CA 0.232 62.359 62.100 0.045 0.000 0.966 29 T CB 1.193 70.084 68.868 0.039 0.000 1.054 29 T HN 0.808 nan 8.240 nan 0.000 0.533 30 T N -1.747 112.838 114.554 0.052 0.000 2.962 30 T HA 0.003 4.352 4.350 -0.000 0.000 0.270 30 T C 1.194 175.915 174.700 0.035 0.000 1.088 30 T CA 0.899 63.030 62.100 0.051 0.000 1.127 30 T CB -0.449 68.452 68.868 0.055 0.000 0.883 30 T HN 0.681 nan 8.240 nan 0.000 0.493 31 E N 1.100 121.316 120.200 0.028 0.000 2.489 31 E HA 0.386 4.736 4.350 -0.000 0.000 0.193 31 E C 1.430 178.036 176.600 0.009 0.000 1.057 31 E CA 0.422 56.832 56.400 0.017 0.000 0.866 31 E CB -0.361 29.348 29.700 0.015 0.000 0.916 31 E HN 0.615 nan 8.360 nan 0.000 0.500 32 G N 1.264 110.070 108.800 0.010 0.000 2.160 32 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 32 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 32 G C 0.423 175.312 174.900 -0.019 0.000 1.022 32 G CA 0.620 45.720 45.100 -0.001 0.000 0.741 32 G HN 0.402 nan 8.290 nan 0.000 0.508 33 T N -2.994 111.549 114.554 -0.018 0.000 2.949 33 T HA 0.845 5.194 4.350 -0.000 0.000 0.287 33 T C 0.157 174.829 174.700 -0.047 0.000 1.034 33 T CA -0.262 61.815 62.100 -0.038 0.000 1.018 33 T CB 2.604 71.461 68.868 -0.019 0.000 1.135 33 T HN 1.617 nan 8.240 nan 0.000 0.532 34 V N -0.740 119.119 119.914 -0.092 0.000 2.628 34 V HA 0.836 4.955 4.120 -0.000 0.000 0.306 34 V C -0.537 175.577 176.094 0.033 0.000 1.045 34 V CA -1.213 61.030 62.300 -0.094 0.000 0.905 34 V CB 1.257 32.815 31.823 -0.441 0.000 0.997 34 V HN 1.028 nan 8.190 nan 0.000 0.436 35 R N 2.346 122.928 120.500 0.136 0.000 2.686 35 R HA 0.751 5.091 4.340 -0.000 0.000 0.283 35 R C -1.615 174.811 176.300 0.211 0.000 0.978 35 R CA -0.835 55.358 56.100 0.156 0.000 0.897 35 R CB 2.732 33.092 30.300 0.100 0.000 1.192 35 R HN 0.667 nan 8.270 nan 0.000 0.457 36 V N 5.521 125.534 119.914 0.165 0.000 2.304 36 V HA 0.421 4.541 4.120 -0.000 0.000 0.269 36 V C 0.100 176.229 176.094 0.059 0.000 1.036 36 V CA -0.295 62.055 62.300 0.083 0.000 0.840 36 V CB 0.401 32.236 31.823 0.021 0.000 1.036 36 V HN 0.579 nan 8.190 nan 0.000 0.466 37 I N 2.874 123.476 120.570 0.053 0.000 2.894 37 I HA 0.736 4.906 4.170 -0.000 0.000 0.302 37 I C -2.865 173.273 176.117 0.036 0.000 1.188 37 I CA -2.680 58.651 61.300 0.052 0.000 1.014 37 I CB 2.391 40.433 38.000 0.069 0.000 1.242 37 I HN 0.283 nan 8.210 nan 0.000 0.430 38 P HA 0.341 nan 4.420 nan 0.000 0.269 38 P C -0.260 177.049 177.300 0.014 0.000 1.215 38 P CA -0.192 62.918 63.100 0.017 0.000 0.780 38 P CB 1.324 33.032 31.700 0.013 0.000 0.898 39 V N 0.852 120.768 119.914 0.003 0.000 6.625 39 V HA 0.360 4.480 4.120 -0.000 0.000 0.279 39 V C 0.346 176.433 176.094 -0.012 0.000 1.662 39 V CA -0.562 61.741 62.300 0.005 0.000 0.603 39 V CB -0.319 31.505 31.823 0.002 0.000 1.529 39 V HN 0.387 nan 8.190 nan 0.000 0.377 40 L N 0.069 121.284 121.223 -0.013 0.000 2.416 40 L HA 1.035 5.375 4.340 -0.000 0.000 0.263 40 L C 0.411 177.314 176.870 0.055 0.000 1.065 40 L CA 0.302 55.144 54.840 0.003 0.000 0.798 40 L CB -0.117 41.929 42.059 -0.022 0.000 1.267 40 L HN 1.195 nan 8.230 nan 0.000 0.467 41 G N -1.982 106.889 108.800 0.119 0.000 2.660 41 G HA2 0.447 4.407 3.960 -0.000 0.000 0.247 41 G HA3 0.447 4.407 3.960 -0.000 0.000 0.247 41 G C 0.152 175.016 174.900 -0.059 0.000 1.328 41 G CA -0.307 44.836 45.100 0.071 0.000 0.884 41 G HN 2.607 nan 8.290 nan 0.000 0.531 42 G N -1.761 106.972 108.800 -0.111 0.000 2.796 42 G HA2 0.201 4.161 3.960 -0.000 0.000 0.226 42 G HA3 0.201 4.161 3.960 -0.000 0.000 0.226 42 G C -0.132 174.657 174.900 -0.184 0.000 1.381 42 G CA 0.181 45.205 45.100 -0.127 0.000 0.867 42 G HN 1.766 nan 8.290 nan 0.000 0.552 43 I N 1.087 121.502 120.570 -0.259 0.000 2.297 43 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 43 I C 0.606 176.344 176.117 -0.633 0.000 1.033 43 I CA -0.248 60.791 61.300 -0.434 0.000 1.253 43 I CB 1.530 39.213 38.000 -0.530 0.000 1.396 43 I HN 0.429 nan 8.210 nan 0.000 0.476 44 T N 6.122 120.408 114.554 -0.447 0.000 2.738 44 T HA 0.205 4.555 4.350 -0.000 0.000 0.298 44 T C 0.713 175.207 174.700 -0.342 0.000 0.962 44 T CA -0.134 61.759 62.100 -0.345 0.000 0.972 44 T CB 0.283 69.005 68.868 -0.243 0.000 0.928 44 T HN 0.322 nan 8.240 nan 0.000 0.474 45 Y N 2.151 122.404 120.300 -0.077 0.000 2.395 45 Y HA 0.015 4.564 4.550 -0.000 0.000 0.293 45 Y C 2.197 178.066 175.900 -0.050 0.000 1.123 45 Y CA 0.393 58.461 58.100 -0.052 0.000 1.227 45 Y CB 0.133 38.572 38.460 -0.034 0.000 1.012 45 Y HN 0.599 nan 8.280 nan 0.000 0.552 46 N N -0.904 117.817 118.700 0.034 0.000 2.238 46 N HA 0.121 4.861 4.740 -0.000 0.000 0.235 46 N C -1.044 174.369 175.510 -0.162 0.000 1.209 46 N CA 0.219 53.276 53.050 0.012 0.000 0.879 46 N CB 0.172 38.709 38.487 0.083 0.000 1.136 46 N HN -0.017 nan 8.380 nan 0.000 0.517 47 V N 1.405 121.153 119.914 -0.277 0.000 2.577 47 V HA 0.465 4.585 4.120 -0.000 0.000 0.303 47 V C -0.406 175.588 176.094 -0.167 0.000 1.042 47 V CA -0.814 61.244 62.300 -0.404 0.000 0.872 47 V CB 1.934 33.297 31.823 -0.766 0.000 0.998 47 V HN 0.369 nan 8.190 nan 0.000 0.423 48 K N 2.910 123.281 120.400 -0.047 0.000 2.480 48 K HA 0.751 5.071 4.320 -0.000 0.000 0.258 48 K C -1.014 175.601 176.600 0.025 0.000 0.990 48 K CA -0.847 55.452 56.287 0.019 0.000 0.857 48 K CB 2.503 35.062 32.500 0.098 0.000 1.384 48 K HN 0.361 nan 8.250 nan 0.000 0.446 49 V N 1.596 121.515 119.914 0.007 0.000 2.617 49 V HA 0.251 4.371 4.120 -0.000 0.000 0.304 49 V C 1.067 177.158 176.094 -0.004 0.000 1.040 49 V CA 2.557 64.850 62.300 -0.012 0.000 1.149 49 V CB -0.204 31.594 31.823 -0.043 0.000 0.914 49 V HN 1.156 nan 8.190 nan 0.000 0.487 50 G N 4.406 113.216 108.800 0.017 0.000 2.254 50 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.225 50 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.225 50 G C -0.023 174.915 174.900 0.063 0.000 1.003 50 G CA 0.140 45.251 45.100 0.019 0.000 0.622 50 G HN 0.770 nan 8.290 nan 0.000 0.507 51 D N 0.945 121.410 120.400 0.109 0.000 2.357 51 D HA 0.473 5.113 4.640 -0.000 0.000 0.242 51 D C 0.840 177.261 176.300 0.202 0.000 1.153 51 D CA 0.544 54.661 54.000 0.195 0.000 0.918 51 D CB 1.213 42.214 40.800 0.334 0.000 1.181 51 D HN 0.204 nan 8.370 nan 0.000 0.435 52 S N -0.189 115.639 115.700 0.212 0.000 2.558 52 S HA 0.152 4.622 4.470 -0.000 0.000 0.288 52 S C 1.051 175.827 174.600 0.293 0.000 1.318 52 S CA -0.077 58.238 58.200 0.192 0.000 1.056 52 S CB 0.630 63.887 63.200 0.094 0.000 0.853 52 S HN 0.442 nan 8.310 nan 0.000 0.505 53 A N 4.382 127.309 122.820 0.178 0.000 2.119 53 A HA 0.235 4.555 4.320 -0.000 0.000 0.216 53 A C 0.139 177.654 177.584 -0.114 0.000 1.152 53 A CA 0.626 52.667 52.037 0.008 0.000 0.708 53 A CB -0.189 18.692 19.000 -0.199 0.000 0.805 53 A HN 0.805 nan 8.150 nan 0.000 0.460 54 Y N -2.195 118.170 120.300 0.107 0.000 2.631 54 Y HA 0.510 5.060 4.550 -0.000 0.000 0.328 54 Y C 1.454 177.262 175.900 -0.153 0.000 1.118 54 Y CA -0.350 57.766 58.100 0.027 0.000 1.206 54 Y CB 0.972 39.420 38.460 -0.019 0.000 1.337 54 Y HN 0.237 nan 8.280 nan 0.000 0.515 55 G N -0.414 108.403 108.800 0.028 0.000 2.176 55 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.252 55 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.252 55 G C -0.896 173.762 174.900 -0.404 0.000 1.024 55 G CA -0.270 44.709 45.100 -0.201 0.000 0.755 55 G HN 0.518 nan 8.290 nan 0.000 0.507 56 W N -0.615 120.710 121.300 0.043 0.000 2.520 56 W HA 0.679 5.339 4.660 -0.000 0.000 0.323 56 W C 0.446 176.981 176.519 0.026 0.000 1.062 56 W CA -0.737 56.624 57.345 0.027 0.000 1.215 56 W CB 1.683 31.149 29.460 0.011 0.000 1.340 56 W HN 0.474 nan 8.180 nan 0.000 0.516 57 A N 3.138 126.121 122.820 0.272 0.000 2.981 57 A HA 0.621 4.941 4.320 -0.000 0.000 0.280 57 A C 0.294 177.976 177.584 0.163 0.000 1.743 57 A CA 0.416 52.555 52.037 0.170 0.000 1.430 57 A CB -0.928 18.151 19.000 0.131 0.000 1.085 57 A HN 0.778 nan 8.150 nan 0.000 0.597 58 G N -0.039 108.853 108.800 0.154 0.000 2.559 58 G HA2 0.493 4.453 3.960 -0.000 0.000 0.291 58 G HA3 0.493 4.453 3.960 -0.000 0.000 0.291 58 G C -2.082 172.864 174.900 0.077 0.000 1.424 58 G CA -0.444 44.717 45.100 0.103 0.000 0.786 58 G HN 0.418 nan 8.290 nan 0.000 0.485 59 D N -2.115 118.315 120.400 0.050 0.000 2.780 59 D HA 0.527 5.167 4.640 -0.000 0.000 0.242 59 D C 0.259 176.588 176.300 0.049 0.000 1.135 59 D CA -0.407 53.615 54.000 0.037 0.000 0.859 59 D CB 0.962 41.806 40.800 0.073 0.000 1.530 59 D HN 0.700 nan 8.370 nan 0.000 0.493 60 H N 0.551 119.576 119.070 -0.075 0.000 2.822 60 H HA -0.158 4.398 4.556 -0.000 0.000 0.295 60 H C -0.306 174.890 175.328 -0.220 0.000 1.151 60 H CA 0.694 56.602 56.048 -0.233 0.000 1.151 60 H CB -1.203 28.364 29.762 -0.324 0.000 1.343 60 H HN 0.103 nan 8.280 nan 0.000 0.382 61 V N 1.102 120.989 119.914 -0.045 0.000 2.529 61 V HA -0.020 4.100 4.120 -0.000 0.000 0.292 61 V C 0.953 176.989 176.094 -0.098 0.000 1.028 61 V CA 0.580 62.824 62.300 -0.094 0.000 1.074 61 V CB 0.967 32.687 31.823 -0.171 0.000 0.958 61 V HN 0.303 nan 8.190 nan 0.000 0.481 62 E N 7.408 127.553 120.200 -0.093 0.000 2.134 62 E HA 0.322 4.672 4.350 -0.000 0.000 0.278 62 E C -2.391 174.148 176.600 -0.103 0.000 0.959 62 E CA -1.848 54.517 56.400 -0.059 0.000 0.783 62 E CB 1.388 31.085 29.700 -0.004 0.000 1.095 62 E HN 0.515 nan 8.360 nan 0.000 0.399 63 P HA 0.014 nan 4.420 nan 0.000 0.271 63 P C 0.746 177.984 177.300 -0.104 0.000 1.218 63 P CA 0.407 63.436 63.100 -0.118 0.000 0.780 63 P CB 0.987 32.642 31.700 -0.076 0.000 0.901 64 G N 1.948 110.677 108.800 -0.118 0.000 2.591 64 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.298 64 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.298 64 G C -0.694 174.129 174.900 -0.130 0.000 1.195 64 G CA 0.217 45.249 45.100 -0.114 0.000 0.989 64 G HN 0.581 nan 8.290 nan 0.000 0.551 65 V N 1.184 121.050 119.914 -0.081 0.000 2.370 65 V HA 0.583 4.703 4.120 -0.000 0.000 0.283 65 V C 0.324 176.379 176.094 -0.066 0.000 1.023 65 V CA 0.032 62.299 62.300 -0.054 0.000 0.857 65 V CB 1.435 33.318 31.823 0.100 0.000 0.985 65 V HN 0.825 nan 8.190 nan 0.000 0.443 66 S N 4.142 119.774 115.700 -0.114 0.000 2.489 66 S HA 0.648 5.118 4.470 -0.000 0.000 0.277 66 S C -0.026 174.437 174.600 -0.229 0.000 1.230 66 S CA -0.426 57.671 58.200 -0.172 0.000 1.053 66 S CB 1.499 64.549 63.200 -0.249 0.000 0.955 66 S HN 0.473 nan 8.310 nan 0.000 0.488 70 R N -0.004 120.504 120.500 0.013 0.000 2.148 70 R HA -0.010 4.330 4.340 -0.000 0.000 0.227 70 R C 0.744 177.049 176.300 0.009 0.000 1.103 70 R CA 1.754 57.859 56.100 0.008 0.000 0.983 70 R CB -0.135 30.169 30.300 0.007 0.000 0.874 70 R HN 0.737 nan 8.270 nan 0.000 0.451 71 R N -1.559 118.948 120.500 0.011 0.000 2.728 71 R HA 0.209 4.549 4.340 -0.000 0.000 0.274 71 R C -0.291 176.016 176.300 0.011 0.000 1.030 71 R CA -0.885 55.221 56.100 0.010 0.000 0.876 71 R CB 0.724 31.028 30.300 0.007 0.000 1.259 71 R HN -0.280 nan 8.270 nan 0.000 0.468 72 K N 0.649 121.054 120.400 0.008 0.000 2.103 72 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 72 K C 0.804 177.407 176.600 0.006 0.000 1.048 72 K CA 2.336 58.626 56.287 0.006 0.000 0.930 72 K CB 0.004 32.505 32.500 0.002 0.000 0.716 72 K HN 0.592 nan 8.250 nan 0.000 0.444 73 E N 0.679 120.883 120.200 0.006 0.000 2.267 73 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 73 E C 1.069 177.675 176.600 0.009 0.000 0.998 73 E CA 1.276 57.679 56.400 0.006 0.000 0.830 73 E CB 0.100 29.803 29.700 0.006 0.000 0.751 73 E HN 0.434 nan 8.360 nan 0.000 0.491 74 E N -0.042 120.165 120.200 0.011 0.000 2.474 74 E HA 0.003 4.353 4.350 -0.000 0.000 0.195 74 E C 1.182 177.793 176.600 0.018 0.000 1.039 74 E CA -0.052 56.357 56.400 0.015 0.000 0.881 74 E CB 0.250 29.960 29.700 0.016 0.000 0.970 74 E HN 0.343 nan 8.360 nan 0.000 0.486 75 E N 0.832 121.041 120.200 0.016 0.000 2.072 75 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 75 E C 1.956 178.566 176.600 0.015 0.000 0.985 75 E CA 0.725 57.136 56.400 0.018 0.000 0.801 75 E CB 0.033 29.739 29.700 0.011 0.000 0.750 75 E HN 0.246 nan 8.360 nan 0.000 0.452 76 I N 1.678 122.254 120.570 0.011 0.000 2.099 76 I HA -0.229 3.941 4.170 -0.000 0.000 0.239 76 I C -0.605 175.522 176.117 0.016 0.000 1.066 76 I CA 1.246 62.552 61.300 0.010 0.000 1.324 76 I CB -1.184 36.821 38.000 0.007 0.000 1.037 76 I HN 0.133 nan 8.210 nan 0.000 0.401 77 P HA -0.111 nan 4.420 nan 0.000 0.217 77 P C 1.039 178.356 177.300 0.029 0.000 1.150 77 P CA 0.907 64.021 63.100 0.023 0.000 0.832 77 P CB -0.105 31.609 31.700 0.023 0.000 0.787 81 L N 1.720 122.961 121.223 0.031 0.000 2.341 81 L HA 0.284 4.623 4.340 -0.000 0.000 0.214 81 L C 0.552 177.452 176.870 0.051 0.000 1.115 81 L CA 0.468 55.332 54.840 0.040 0.000 0.820 81 L CB -0.108 41.980 42.059 0.049 0.000 0.944 81 L HN 0.112 nan 8.230 nan 0.000 0.452 82 S N -0.155 115.577 115.700 0.053 0.000 2.498 82 S HA 0.153 4.623 4.470 -0.000 0.000 0.281 82 S C -0.144 174.491 174.600 0.058 0.000 1.265 82 S CA -0.437 57.801 58.200 0.064 0.000 1.071 82 S CB 0.470 63.707 63.200 0.062 0.000 0.894 82 S HN 0.185 nan 8.310 nan 0.000 0.491 83 C N 3.733 123.074 119.300 0.067 0.000 2.493 83 C HA 0.504 4.964 4.460 -0.000 0.000 0.326 83 C C 0.645 175.683 174.990 0.081 0.000 1.200 83 C CA -1.074 57.975 59.018 0.050 0.000 1.739 83 C CB 0.355 28.102 27.740 0.010 0.000 2.300 83 C HN 0.789 nan 8.230 nan 0.000 0.500 84 I N 2.749 123.368 120.570 0.081 0.000 2.683 84 I HA 0.312 4.482 4.170 -0.000 0.000 0.286 84 I C 1.416 177.613 176.117 0.134 0.000 1.175 84 I CA 1.896 63.268 61.300 0.120 0.000 1.429 84 I CB 0.087 38.156 38.000 0.115 0.000 1.371 84 I HN 1.090 nan 8.210 nan 0.000 0.569 85 G N 4.128 113.051 108.800 0.205 0.000 2.195 85 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.246 85 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.246 85 G C 0.233 175.247 174.900 0.190 0.000 0.984 85 G CA -0.230 44.976 45.100 0.177 0.000 0.633 85 G HN 0.692 nan 8.290 nan 0.000 0.525 86 N N 0.992 119.806 118.700 0.190 0.000 2.441 86 N HA 0.330 5.070 4.740 -0.000 0.000 0.251 86 N C 0.216 175.835 175.510 0.182 0.000 1.242 86 N CA 0.101 53.269 53.050 0.197 0.000 0.898 86 N CB 0.484 39.075 38.487 0.173 0.000 1.100 86 N HN 0.501 nan 8.380 nan 0.000 0.443 87 E N 1.387 121.685 120.200 0.162 0.000 2.360 87 E HA 0.157 4.507 4.350 -0.000 0.000 0.269 87 E C -1.206 175.453 176.600 0.100 0.000 1.022 87 E CA -0.361 56.117 56.400 0.130 0.000 0.887 87 E CB 0.674 30.437 29.700 0.103 0.000 0.990 87 E HN 0.140 nan 8.360 nan 0.000 0.426 88 V N 5.619 125.581 119.914 0.081 0.000 2.588 88 V HA 0.414 4.534 4.120 -0.000 0.000 0.304 88 V C -0.606 175.588 176.094 0.167 0.000 1.042 88 V CA -0.780 61.569 62.300 0.082 0.000 0.877 88 V CB 1.597 33.412 31.823 -0.014 0.000 0.996 88 V HN 0.544 nan 8.190 nan 0.000 0.425 89 I N 4.123 124.795 120.570 0.170 0.000 2.465 89 I HA 0.522 4.692 4.170 -0.000 0.000 0.291 89 I C 0.207 176.408 176.117 0.139 0.000 1.014 89 I CA -0.371 61.029 61.300 0.167 0.000 1.093 89 I CB 1.909 39.966 38.000 0.096 0.000 1.267 89 I HN 0.324 nan 8.210 nan 0.000 0.431 93 G N 1.083 109.859 108.800 -0.041 0.000 2.725 93 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.220 93 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.220 93 G C -0.218 174.651 174.900 -0.051 0.000 1.357 93 G CA 0.469 45.541 45.100 -0.046 0.000 0.866 93 G HN 0.880 nan 8.290 nan 0.000 0.548 94 D N 0.266 120.634 120.400 -0.053 0.000 2.312 94 D HA 0.224 4.864 4.640 -0.000 0.000 0.211 94 D C 2.214 178.476 176.300 -0.064 0.000 0.964 94 D CA 1.621 55.591 54.000 -0.050 0.000 0.877 94 D CB -0.149 40.625 40.800 -0.043 0.000 0.924 94 D HN 0.972 nan 8.370 nan 0.000 0.515 95 A N 0.165 122.929 122.820 -0.093 0.000 2.500 95 A HA 0.069 4.389 4.320 -0.000 0.000 0.267 95 A C 0.797 178.310 177.584 -0.117 0.000 1.290 95 A CA -0.393 51.569 52.037 -0.123 0.000 0.928 95 A CB -0.218 18.660 19.000 -0.202 0.000 1.066 95 A HN -0.082 nan 8.150 nan 0.000 0.516 96 K N 0.412 120.765 120.400 -0.080 0.000 2.473 96 K HA 0.182 4.502 4.320 -0.000 0.000 0.277 96 K C 1.262 177.839 176.600 -0.038 0.000 1.052 96 K CA 1.331 57.585 56.287 -0.055 0.000 1.114 96 K CB -0.157 32.321 32.500 -0.036 0.000 0.869 96 K HN 0.849 nan 8.250 nan 0.000 0.481 97 G N 2.228 111.014 108.800 -0.023 0.000 2.213 97 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.236 97 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.236 97 G C -0.038 174.873 174.900 0.019 0.000 0.991 97 G CA 0.106 45.208 45.100 0.003 0.000 0.629 97 G HN 0.622 nan 8.290 nan 0.000 0.517 98 S N 1.175 116.869 115.700 -0.010 0.000 2.560 98 S HA 0.534 5.004 4.470 -0.000 0.000 0.284 98 S C 0.599 175.300 174.600 0.167 0.000 1.327 98 S CA 0.096 58.310 58.200 0.024 0.000 1.055 98 S CB 0.767 63.899 63.200 -0.114 0.000 0.868 98 S HN 0.539 nan 8.310 nan 0.000 0.506 99 R N 1.006 121.656 120.500 0.251 0.000 2.599 99 R HA 0.696 5.036 4.340 -0.000 0.000 0.295 99 R C 0.258 176.751 176.300 0.321 0.000 0.963 99 R CA -0.692 55.583 56.100 0.292 0.000 0.883 99 R CB 2.016 32.419 30.300 0.170 0.000 1.171 99 R HN 0.711 nan 8.270 nan 0.000 0.450 100 G N 1.447 110.304 108.800 0.095 0.000 3.022 100 G HA2 0.687 4.647 3.960 -0.000 0.000 0.284 100 G HA3 0.687 4.647 3.960 -0.000 0.000 0.284 100 G C -1.485 173.364 174.900 -0.085 0.000 1.375 100 G CA -0.724 44.183 45.100 -0.323 0.000 0.902 100 G HN 0.462 nan 8.290 nan 0.000 0.538 101 F N -0.989 118.831 119.950 -0.217 0.000 2.576 101 F HA 0.726 5.253 4.527 -0.000 0.000 0.313 101 F C -0.456 175.288 175.800 -0.092 0.000 1.078 101 F CA -1.533 56.414 58.000 -0.088 0.000 0.921 101 F CB 1.623 40.623 39.000 0.000 0.000 1.232 101 F HN 0.333 nan 8.300 nan 0.000 0.459 102 V N 2.481 122.461 119.914 0.111 0.000 2.485 102 V HA 0.099 4.219 4.120 -0.000 0.000 0.287 102 V C 1.058 177.237 176.094 0.142 0.000 1.022 102 V CA 0.806 63.136 62.300 0.050 0.000 1.067 102 V CB 0.619 32.498 31.823 0.094 0.000 0.967 102 V HN 1.090 nan 8.190 nan 0.000 0.479 103 T N 0.945 115.509 114.554 0.016 0.000 3.037 103 T HA 0.496 4.846 4.350 -0.000 0.000 0.251 103 T C 0.724 175.477 174.700 0.088 0.000 1.079 103 T CA 0.461 62.607 62.100 0.077 0.000 1.067 103 T CB 0.570 69.413 68.868 -0.042 0.000 0.948 103 T HN 1.151 nan 8.240 nan 0.000 0.496 104 G N 0.743 109.587 108.800 0.074 0.000 2.320 104 G HA2 0.512 4.472 3.960 -0.000 0.000 0.296 104 G HA3 0.512 4.472 3.960 -0.000 0.000 0.296 104 G C -2.329 172.635 174.900 0.105 0.000 1.306 104 G CA -0.830 44.326 45.100 0.093 0.000 0.836 104 G HN 0.574 nan 8.290 nan 0.000 0.517 105 K N -0.976 119.508 120.400 0.140 0.000 2.568 105 K HA 0.655 4.975 4.320 -0.000 0.000 0.273 105 K C -2.008 174.733 176.600 0.236 0.000 0.951 105 K CA -1.108 55.276 56.287 0.162 0.000 0.854 105 K CB 2.427 34.995 32.500 0.113 0.000 1.424 105 K HN 0.746 nan 8.250 nan 0.000 0.427 106 H N 0.353 119.486 119.070 0.104 0.000 2.823 106 H HA 0.443 4.999 4.556 -0.000 0.000 0.332 106 H C -0.549 174.790 175.328 0.018 0.000 0.980 106 H CA -0.062 56.039 56.048 0.089 0.000 1.286 106 H CB 1.613 31.410 29.762 0.058 0.000 1.541 106 H HN 0.914 nan 8.280 nan 0.000 0.521 107 G N 1.785 110.374 108.800 -0.352 0.000 2.599 107 G HA2 0.464 4.424 3.960 -0.000 0.000 0.264 107 G HA3 0.464 4.424 3.960 -0.000 0.000 0.264 107 G C 0.687 175.288 174.900 -0.498 0.000 1.200 107 G CA 0.109 45.022 45.100 -0.312 0.000 0.896 107 G HN 1.256 nan 8.290 nan 0.000 0.536 108 G N -1.158 107.474 108.800 -0.280 0.000 4.794 108 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.275 108 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.275 108 G C 1.616 176.371 174.900 -0.241 0.000 1.648 108 G CA 1.528 46.483 45.100 -0.241 0.000 1.154 108 G HN 1.928 nan 8.290 nan 0.000 0.680 109 V N -1.213 118.491 119.914 -0.350 0.000 2.759 109 V HA 0.167 4.287 4.120 -0.000 0.000 0.256 109 V C 1.084 176.991 176.094 -0.312 0.000 1.080 109 V CA 1.868 63.950 62.300 -0.362 0.000 1.101 109 V CB -0.950 30.510 31.823 -0.604 0.000 0.698 109 V HN 1.322 nan 8.190 nan 0.000 0.477 110 N N 1.020 119.547 118.700 -0.289 0.000 2.688 110 N HA -0.176 4.564 4.740 -0.000 0.000 0.261 110 N C -0.355 175.223 175.510 0.113 0.000 1.116 110 N CA 1.036 54.033 53.050 -0.089 0.000 0.689 110 N CB -2.008 36.457 38.487 -0.036 0.000 0.882 110 N HN 0.904 nan 8.380 nan 0.000 0.554 111 H N -1.165 117.910 119.070 0.008 0.000 2.469 111 H HA 0.556 5.112 4.556 -0.000 0.000 0.342 111 H C 0.002 175.362 175.328 0.054 0.000 1.115 111 H CA -1.046 55.024 56.048 0.038 0.000 1.204 111 H CB 1.695 31.492 29.762 0.060 0.000 1.492 111 H HN -0.072 nan 8.280 nan 0.000 0.499 112 V N 5.023 125.031 119.914 0.156 0.000 2.472 112 V HA 0.203 4.323 4.120 -0.000 0.000 0.290 112 V C -0.085 176.044 176.094 0.059 0.000 1.037 112 V CA -0.596 61.762 62.300 0.097 0.000 0.908 112 V CB 1.395 33.257 31.823 0.064 0.000 0.985 112 V HN 0.496 nan 8.190 nan 0.000 0.454 113 L N 5.394 126.645 121.223 0.046 0.000 2.307 113 L HA 0.727 5.067 4.340 -0.000 0.000 0.284 113 L C -0.781 176.043 176.870 -0.076 0.000 1.023 113 L CA -0.724 54.116 54.840 -0.001 0.000 0.810 113 L CB 1.872 43.948 42.059 0.028 0.000 1.231 113 L HN 0.322 nan 8.230 nan 0.000 0.423 114 V N 1.613 121.440 119.914 -0.145 0.000 2.638 114 V HA 0.299 4.419 4.120 -0.000 0.000 0.306 114 V C -0.523 175.313 176.094 -0.430 0.000 1.052 114 V CA -0.656 61.452 62.300 -0.319 0.000 0.885 114 V CB 2.065 33.688 31.823 -0.334 0.000 0.999 114 V HN 0.678 nan 8.190 nan 0.000 0.424 115 H N 4.696 123.284 119.070 -0.802 0.000 2.594 115 H HA 0.520 5.076 4.556 -0.000 0.000 0.304 115 H C -1.591 173.258 175.328 -0.799 0.000 1.068 115 H CA -0.220 55.361 56.048 -0.779 0.000 1.308 115 H CB 0.771 29.865 29.762 -1.113 0.000 1.409 115 H HN 0.470 nan 8.280 nan 0.000 0.460 116 F N 1.922 121.488 119.950 -0.640 0.000 2.497 116 F HA 0.184 4.711 4.527 -0.000 0.000 0.331 116 F C 0.846 176.238 175.800 -0.680 0.000 1.060 116 F CA -0.999 56.716 58.000 -0.475 0.000 0.989 116 F CB 0.762 39.617 39.000 -0.241 0.000 1.245 116 F HN 0.435 nan 8.300 nan 0.000 0.486 117 E N 1.066 121.203 120.200 -0.104 0.000 2.418 117 E HA -0.068 4.282 4.350 -0.000 0.000 0.261 117 E C 1.148 177.736 176.600 -0.019 0.000 1.070 117 E CA 0.178 56.554 56.400 -0.040 0.000 0.931 117 E CB 0.642 30.386 29.700 0.074 0.000 0.954 117 E HN 0.769 nan 8.360 nan 0.000 0.439 118 E N 2.182 122.392 120.200 0.015 0.000 2.118 118 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 118 E C 0.767 177.386 176.600 0.033 0.000 0.992 118 E CA 1.791 58.211 56.400 0.032 0.000 0.804 118 E CB 0.171 29.907 29.700 0.060 0.000 0.741 118 E HN 0.429 nan 8.360 nan 0.000 0.458 119 E N 0.294 120.510 120.200 0.028 0.000 2.204 119 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 119 E C 2.111 178.710 176.600 -0.002 0.000 0.990 119 E CA 1.194 57.604 56.400 0.017 0.000 0.821 119 E CB -0.191 29.518 29.700 0.017 0.000 0.750 119 E HN 0.157 nan 8.360 nan 0.000 0.477 120 V N 1.115 121.019 119.914 -0.017 0.000 2.427 120 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 120 V C 2.152 178.198 176.094 -0.080 0.000 1.051 120 V CA 1.338 63.592 62.300 -0.077 0.000 1.048 120 V CB -0.500 31.245 31.823 -0.131 0.000 0.666 120 V HN 0.288 nan 8.190 nan 0.000 0.456 121 L N 0.639 121.850 121.223 -0.020 0.000 2.079 121 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 121 L C 2.519 179.470 176.870 0.136 0.000 1.081 121 L CA 1.770 56.625 54.840 0.026 0.000 0.752 121 L CB -1.105 41.002 42.059 0.080 0.000 0.896 121 L HN 0.498 nan 8.230 nan 0.000 0.433 122 G N -0.339 108.526 108.800 0.108 0.000 2.598 122 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.215 122 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.215 122 G C 1.586 176.502 174.900 0.026 0.000 1.131 122 G CA 0.125 45.270 45.100 0.076 0.000 0.785 122 G HN 0.351 nan 8.290 nan 0.000 0.539 123 K N -0.570 119.826 120.400 -0.007 0.000 2.361 123 K HA 0.311 4.631 4.320 -0.000 0.000 0.194 123 K C 0.747 177.316 176.600 -0.051 0.000 1.032 123 K CA -0.288 55.978 56.287 -0.036 0.000 1.048 123 K CB 0.385 32.850 32.500 -0.059 0.000 0.842 123 K HN 0.231 nan 8.250 nan 0.000 0.526 127 G N 2.955 111.731 108.800 -0.040 0.000 2.194 127 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.236 127 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.236 127 G C -0.154 174.728 174.900 -0.031 0.000 0.987 127 G CA 0.158 45.240 45.100 -0.031 0.000 0.635 127 G HN 0.704 nan 8.290 nan 0.000 0.520 128 D N 1.634 122.010 120.400 -0.041 0.000 2.424 128 D HA 0.369 5.009 4.640 -0.000 0.000 0.244 128 D C 0.851 177.131 176.300 -0.033 0.000 1.134 128 D CA 0.334 54.308 54.000 -0.044 0.000 0.881 128 D CB 0.705 41.465 40.800 -0.067 0.000 1.191 128 D HN 0.381 nan 8.370 nan 0.000 0.445 129 K N 1.831 122.217 120.400 -0.024 0.000 2.270 129 K HA 0.322 4.642 4.320 -0.000 0.000 0.276 129 K C -0.154 176.448 176.600 0.003 0.000 1.023 129 K CA -0.319 55.963 56.287 -0.009 0.000 0.955 129 K CB 1.128 33.624 32.500 -0.006 0.000 0.975 129 K HN 0.291 nan 8.250 nan 0.000 0.471 130 I N 3.590 124.172 120.570 0.020 0.000 2.533 130 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 130 I C -0.963 175.185 176.117 0.051 0.000 1.056 130 I CA -0.903 60.427 61.300 0.050 0.000 1.057 130 I CB 1.518 39.557 38.000 0.065 0.000 1.240 130 I HN 0.458 nan 8.210 nan 0.000 0.423 131 L N 7.889 129.150 121.223 0.064 0.000 2.305 131 L HA 0.622 4.962 4.340 -0.000 0.000 0.284 131 L C -0.890 176.021 176.870 0.070 0.000 1.013 131 L CA -0.008 54.866 54.840 0.057 0.000 0.819 131 L CB 1.063 43.151 42.059 0.048 0.000 1.227 131 L HN 0.391 nan 8.230 nan 0.000 0.417 132 I N 5.096 125.703 120.570 0.063 0.000 2.321 132 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 132 I C 0.099 176.259 176.117 0.070 0.000 0.998 132 I CA -0.482 60.860 61.300 0.069 0.000 1.227 132 I CB 0.986 39.026 38.000 0.066 0.000 1.368 132 I HN 0.493 nan 8.210 nan 0.000 0.466 133 K N 6.420 126.866 120.400 0.077 0.000 2.150 133 K HA 0.467 4.787 4.320 -0.000 0.000 0.261 133 K C -0.079 176.595 176.600 0.123 0.000 1.127 133 K CA -0.341 55.989 56.287 0.073 0.000 0.989 133 K CB 0.684 33.210 32.500 0.043 0.000 1.475 133 K HN 0.694 nan 8.250 nan 0.000 0.391 134 A N 2.736 125.631 122.820 0.125 0.000 2.401 134 A HA 0.328 4.648 4.320 -0.000 0.000 0.259 134 A C -1.121 176.627 177.584 0.272 0.000 1.103 134 A CA -0.081 52.054 52.037 0.163 0.000 0.789 134 A CB 0.039 19.106 19.000 0.111 0.000 1.035 134 A HN 0.786 nan 8.150 nan 0.000 0.491 135 W N 1.499 122.810 121.300 0.019 0.000 4.000 135 W HA 0.494 5.153 4.660 -0.000 0.000 0.302 135 W C 0.214 176.737 176.519 0.007 0.000 1.206 135 W CA 0.062 57.414 57.345 0.012 0.000 1.286 135 W CB 0.742 30.212 29.460 0.016 0.000 1.234 135 W HN 1.524 nan 8.180 nan 0.000 0.477 136 G N 2.943 111.570 108.800 -0.288 0.000 3.302 136 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.216 136 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.216 136 G C -0.107 174.646 174.900 -0.245 0.000 1.008 136 G CA -0.647 44.199 45.100 -0.423 0.000 0.852 136 G HN 0.284 nan 8.290 nan 0.000 0.485 137 Q N 0.770 120.497 119.800 -0.121 0.000 2.313 137 Q HA 0.464 4.804 4.340 -0.000 0.000 0.266 137 Q C 1.229 177.182 176.000 -0.078 0.000 0.989 137 Q CA 1.234 56.984 55.803 -0.087 0.000 0.890 137 Q CB 1.071 29.787 28.738 -0.038 0.000 1.200 137 Q HN 1.445 nan 8.270 nan 0.000 0.396 138 G N 1.482 110.228 108.800 -0.089 0.000 2.201 138 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.212 138 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.212 138 G C -0.158 174.679 174.900 -0.105 0.000 0.994 138 G CA -0.132 44.925 45.100 -0.071 0.000 0.644 138 G HN 0.476 nan 8.290 nan 0.000 0.508 139 L N 1.680 122.803 121.223 -0.167 0.000 2.559 139 L HA 0.530 4.870 4.340 -0.000 0.000 0.274 139 L C 0.400 177.157 176.870 -0.188 0.000 1.205 139 L CA 0.704 55.413 54.840 -0.218 0.000 0.907 139 L CB 0.221 42.077 42.059 -0.338 0.000 1.153 139 L HN 0.279 nan 8.230 nan 0.000 0.490 140 K N 5.417 125.727 120.400 -0.150 0.000 2.375 140 K HA 0.526 4.846 4.320 -0.000 0.000 0.249 140 K C -1.299 175.246 176.600 -0.092 0.000 0.942 140 K CA -0.808 55.413 56.287 -0.111 0.000 0.806 140 K CB 1.761 34.225 32.500 -0.061 0.000 1.227 140 K HN 0.489 nan 8.250 nan 0.000 0.430 141 L N 4.757 125.947 121.223 -0.054 0.000 2.268 141 L HA 0.227 4.566 4.340 -0.000 0.000 0.289 141 L C 1.134 178.036 176.870 0.054 0.000 1.064 141 L CA -0.297 54.563 54.840 0.033 0.000 0.824 141 L CB 0.306 42.425 42.059 0.100 0.000 1.202 141 L HN 0.590 nan 8.230 nan 0.000 0.433 142 L N 1.889 123.135 121.223 0.038 0.000 2.201 142 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 142 L C 1.218 178.079 176.870 -0.016 0.000 1.105 142 L CA 0.909 55.755 54.840 0.010 0.000 0.775 142 L CB -0.140 41.922 42.059 0.006 0.000 0.913 142 L HN 0.687 nan 8.230 nan 0.000 0.440 143 D N -1.850 118.536 120.400 -0.024 0.000 2.339 143 D HA 0.035 4.675 4.640 -0.000 0.000 0.217 143 D C 0.542 176.572 176.300 -0.450 0.000 1.050 143 D CA 0.587 54.464 54.000 -0.205 0.000 0.856 143 D CB 0.282 40.939 40.800 -0.238 0.000 0.922 143 D HN 0.388 nan 8.370 nan 0.000 0.518 144 H N 0.237 119.308 119.070 0.002 0.000 2.439 144 H HA 0.150 4.706 4.556 -0.000 0.000 0.228 144 H C -1.716 173.608 175.328 -0.008 0.000 1.423 144 H CA -1.120 54.929 56.048 0.003 0.000 1.386 144 H CB 1.511 31.281 29.762 0.013 0.000 1.641 144 H HN -0.002 nan 8.280 nan 0.000 0.508 145 P HA -0.115 nan 4.420 nan 0.000 0.222 145 P C 0.660 177.977 177.300 0.028 0.000 1.147 145 P CA 1.033 64.148 63.100 0.026 0.000 0.790 145 P CB 0.536 32.239 31.700 0.005 0.000 0.780 146 D N -0.742 119.683 120.400 0.042 0.000 2.339 146 D HA 0.060 4.700 4.640 -0.000 0.000 0.217 146 D C 0.294 176.610 176.300 0.026 0.000 1.050 146 D CA 0.255 54.274 54.000 0.032 0.000 0.856 146 D CB 0.472 41.292 40.800 0.033 0.000 0.922 146 D HN 0.069 nan 8.370 nan 0.000 0.518 147 V N 2.702 122.641 119.914 0.042 0.000 2.333 147 V HA 0.143 4.263 4.120 -0.000 0.000 0.274 147 V C 0.267 176.347 176.094 -0.024 0.000 1.028 147 V CA -0.721 61.588 62.300 0.014 0.000 0.851 147 V CB 1.455 33.293 31.823 0.024 0.000 1.000 147 V HN -0.166 nan 8.190 nan 0.000 0.456 148 K N 4.372 124.737 120.400 -0.058 0.000 2.143 148 K HA 0.689 5.009 4.320 -0.000 0.000 0.272 148 K C -0.170 176.360 176.600 -0.118 0.000 1.001 148 K CA -0.322 55.904 56.287 -0.102 0.000 0.915 148 K CB 2.176 34.588 32.500 -0.146 0.000 1.047 148 K HN 0.554 nan 8.250 nan 0.000 0.458 152 I N 1.235 121.767 120.570 -0.063 0.000 2.534 152 I HA 0.262 4.432 4.170 -0.000 0.000 0.288 152 I C -0.644 175.403 176.117 -0.118 0.000 1.077 152 I CA -0.742 60.536 61.300 -0.038 0.000 1.051 152 I CB 1.612 39.625 38.000 0.022 0.000 1.234 152 I HN -0.056 nan 8.210 nan 0.000 0.425 153 D N 9.070 129.433 120.400 -0.062 0.000 2.472 153 D HA 0.046 4.686 4.640 -0.000 0.000 0.248 153 D C -1.798 174.384 176.300 -0.197 0.000 1.174 153 D CA -0.919 53.007 54.000 -0.124 0.000 0.883 153 D CB 1.797 42.633 40.800 0.059 0.000 1.149 153 D HN 0.318 nan 8.370 nan 0.000 0.488 154 P HA -0.117 nan 4.420 nan 0.000 0.218 154 P C 0.673 177.945 177.300 -0.047 0.000 1.148 154 P CA 0.835 63.728 63.100 -0.345 0.000 0.822 154 P CB 0.343 31.648 31.700 -0.658 0.000 0.784 155 D N -0.946 119.468 120.400 0.025 0.000 2.144 155 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 155 D C 1.849 178.176 176.300 0.044 0.000 0.978 155 D CA 0.815 54.882 54.000 0.111 0.000 0.833 155 D CB -0.824 40.098 40.800 0.204 0.000 0.961 155 D HN 0.056 nan 8.370 nan 0.000 0.470 156 L N 0.154 121.400 121.223 0.039 0.000 2.093 156 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 156 L C 2.028 178.883 176.870 -0.024 0.000 1.085 156 L CA 1.217 56.056 54.840 -0.002 0.000 0.755 156 L CB -0.797 41.276 42.059 0.023 0.000 0.904 156 L HN -0.083 nan 8.230 nan 0.000 0.435 157 F N 1.004 120.888 119.950 -0.110 0.000 2.120 157 F HA -0.260 4.267 4.527 -0.000 0.000 0.300 157 F C 2.280 178.004 175.800 -0.126 0.000 1.095 157 F CA 2.096 60.025 58.000 -0.117 0.000 1.249 157 F CB -0.294 38.628 39.000 -0.129 0.000 0.995 157 F HN 0.271 nan 8.300 nan 0.000 0.480 158 E N -0.374 119.730 120.200 -0.159 0.000 2.409 158 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 158 E C 1.446 177.871 176.600 -0.293 0.000 1.024 158 E CA 0.801 57.068 56.400 -0.222 0.000 0.861 158 E CB -0.079 29.584 29.700 -0.063 0.000 0.788 158 E HN 0.466 nan 8.360 nan 0.000 0.521 159 K N 0.079 120.273 120.400 -0.345 0.000 2.372 159 K HA 0.169 4.489 4.320 -0.000 0.000 0.200 159 K C 1.013 177.172 176.600 -0.735 0.000 1.022 159 K CA -0.068 55.923 56.287 -0.494 0.000 1.125 159 K CB 0.572 32.766 32.500 -0.511 0.000 0.855 159 K HN 0.079 nan 8.250 nan 0.000 0.524 160 L N 0.321 121.215 121.223 -0.548 0.000 2.612 160 L HA 0.123 4.463 4.340 -0.000 0.000 0.230 160 L C 0.909 177.593 176.870 -0.309 0.000 1.140 160 L CA 0.212 54.792 54.840 -0.434 0.000 0.896 160 L CB -0.233 41.637 42.059 -0.316 0.000 1.065 160 L HN 0.413 nan 8.230 nan 0.000 0.447 161 G N 1.120 109.733 108.800 -0.311 0.000 2.160 161 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.251 161 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.251 161 G C 0.232 175.031 174.900 -0.167 0.000 1.008 161 G CA -0.104 44.880 45.100 -0.193 0.000 0.724 161 G HN 0.338 nan 8.290 nan 0.000 0.514 162 I N 0.255 120.680 120.570 -0.242 0.000 2.529 162 I HA 0.364 4.534 4.170 -0.000 0.000 0.284 162 I C 0.674 176.697 176.117 -0.157 0.000 1.082 162 I CA 0.355 61.531 61.300 -0.206 0.000 1.406 162 I CB 0.999 38.798 38.000 -0.334 0.000 1.405 162 I HN 0.204 nan 8.210 nan 0.000 0.548 163 Q N 4.965 124.711 119.800 -0.090 0.000 2.345 163 Q HA 0.330 4.670 4.340 -0.000 0.000 0.275 163 Q C -1.327 174.624 176.000 -0.082 0.000 1.063 163 Q CA -0.870 54.880 55.803 -0.089 0.000 0.819 163 Q CB 2.643 31.322 28.738 -0.098 0.000 1.356 163 Q HN 0.497 nan 8.270 nan 0.000 0.418 164 E N 2.280 122.438 120.200 -0.070 0.000 2.217 164 E HA 0.200 4.550 4.350 -0.000 0.000 0.279 164 E C -0.781 175.744 176.600 -0.125 0.000 1.068 164 E CA 0.124 56.497 56.400 -0.046 0.000 0.882 164 E CB 0.741 30.468 29.700 0.045 0.000 1.039 164 E HN 0.163 nan 8.360 nan 0.000 0.418 165 K N 3.031 123.288 120.400 -0.238 0.000 2.535 165 K HA 0.146 4.466 4.320 -0.000 0.000 0.251 165 K C -1.018 175.406 176.600 -0.293 0.000 0.942 165 K CA -0.670 55.380 56.287 -0.396 0.000 0.798 165 K CB 0.896 32.955 32.500 -0.735 0.000 1.267 165 K HN 0.497 nan 8.250 nan 0.000 0.434 166 N N 2.568 121.192 118.700 -0.125 0.000 2.702 166 N HA -0.256 4.484 4.740 -0.000 0.000 0.255 166 N C 0.322 175.864 175.510 0.054 0.000 0.983 166 N CA 0.985 54.032 53.050 -0.005 0.000 0.768 166 N CB -0.989 37.523 38.487 0.041 0.000 0.918 166 N HN 1.019 nan 8.380 nan 0.000 0.540 167 G N -1.227 107.600 108.800 0.044 0.000 2.176 167 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.252 167 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.252 167 G C -0.169 174.799 174.900 0.112 0.000 1.024 167 G CA 0.769 45.913 45.100 0.073 0.000 0.755 167 G HN 0.568 nan 8.290 nan 0.000 0.507 168 K N -1.055 119.430 120.400 0.141 0.000 2.551 168 K HA 0.491 4.810 4.320 -0.000 0.000 0.269 168 K C -0.261 176.453 176.600 0.190 0.000 0.949 168 K CA -1.100 55.292 56.287 0.175 0.000 0.849 168 K CB 1.814 34.434 32.500 0.199 0.000 1.411 168 K HN 0.083 nan 8.250 nan 0.000 0.432 169 I N 3.295 123.915 120.570 0.084 0.000 2.347 169 I HA 0.094 4.264 4.170 -0.000 0.000 0.294 169 I C 0.173 176.366 176.117 0.127 0.000 1.090 169 I CA -0.108 61.200 61.300 0.014 0.000 1.314 169 I CB 0.059 37.983 38.000 -0.126 0.000 1.423 169 I HN 0.301 nan 8.210 nan 0.000 0.503 170 H N 5.610 124.642 119.070 -0.064 0.000 2.580 170 H HA 0.408 4.964 4.556 -0.000 0.000 0.322 170 H C -0.675 174.613 175.328 -0.068 0.000 1.082 170 H CA -0.722 55.294 56.048 -0.053 0.000 1.383 170 H CB 1.801 31.537 29.762 -0.043 0.000 1.450 170 H HN 0.257 nan 8.280 nan 0.000 0.505 171 V N 6.052 125.976 119.914 0.018 0.000 2.482 171 V HA 0.180 4.300 4.120 -0.000 0.000 0.295 171 V C -2.321 173.758 176.094 -0.024 0.000 1.026 171 V CA -1.968 60.320 62.300 -0.021 0.000 0.856 171 V CB 1.640 33.446 31.823 -0.027 0.000 1.001 171 V HN 0.673 nan 8.190 nan 0.000 0.424 172 P HA 0.297 nan 4.420 nan 0.000 0.271 172 P C -0.683 176.613 177.300 -0.008 0.000 1.220 172 P CA 0.099 63.193 63.100 -0.011 0.000 0.768 172 P CB 0.980 32.678 31.700 -0.003 0.000 0.848 173 V N 1.284 121.192 119.914 -0.009 0.000 3.040 173 V HA 0.440 4.560 4.120 -0.000 0.000 0.312 173 V C 0.987 177.078 176.094 -0.006 0.000 1.115 173 V CA -0.638 61.658 62.300 -0.007 0.000 0.998 173 V CB 1.730 33.542 31.823 -0.017 0.000 1.042 173 V HN 0.321 nan 8.190 nan 0.000 0.433 174 V N -1.018 118.895 119.914 -0.003 0.000 2.878 174 V HA 0.738 4.858 4.120 -0.000 0.000 0.250 174 V C 0.809 176.895 176.094 -0.013 0.000 1.075 174 V CA 1.098 63.395 62.300 -0.004 0.000 1.096 174 V CB -0.359 31.466 31.823 0.002 0.000 0.724 174 V HN 2.001 nan 8.190 nan 0.000 0.467 175 A N -0.282 122.526 122.820 -0.019 0.000 2.604 175 A HA 0.740 5.059 4.320 -0.000 0.000 0.295 175 A C -1.016 176.545 177.584 -0.039 0.000 1.067 175 A CA -0.932 51.087 52.037 -0.029 0.000 0.683 175 A CB 1.399 20.381 19.000 -0.029 0.000 1.281 175 A HN 0.307 nan 8.150 nan 0.000 0.407 176 K N 1.451 121.823 120.400 -0.046 0.000 2.339 176 K HA 0.631 4.951 4.320 -0.000 0.000 0.264 176 K C -1.283 175.271 176.600 -0.076 0.000 0.986 176 K CA -0.043 56.210 56.287 -0.056 0.000 0.866 176 K CB 1.743 34.214 32.500 -0.049 0.000 1.103 176 K HN 0.568 nan 8.250 nan 0.000 0.441 177 I N 5.123 125.632 120.570 -0.101 0.000 2.354 177 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 177 I C -2.220 173.779 176.117 -0.196 0.000 0.989 177 I CA -2.637 58.575 61.300 -0.147 0.000 1.188 177 I CB 1.606 39.511 38.000 -0.159 0.000 1.342 177 I HN 0.309 nan 8.210 nan 0.000 0.457 178 P HA 0.106 nan 4.420 nan 0.000 0.271 178 P C 0.406 177.478 177.300 -0.379 0.000 1.218 178 P CA -0.241 62.673 63.100 -0.310 0.000 0.780 178 P CB 0.978 32.395 31.700 -0.473 0.000 0.901 179 A N 2.838 125.520 122.820 -0.231 0.000 1.927 179 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 179 A C 1.321 178.827 177.584 -0.130 0.000 1.185 179 A CA 1.352 53.228 52.037 -0.267 0.000 0.639 179 A CB -1.758 17.375 19.000 0.221 0.000 0.820 179 A HN 0.795 nan 8.150 nan 0.000 0.451 184 S N 0.858 116.532 115.700 -0.043 0.000 2.593 184 S HA 0.393 4.863 4.470 -0.000 0.000 0.300 184 S C 1.479 176.171 174.600 0.154 0.000 1.267 184 S CA 1.942 60.116 58.200 -0.043 0.000 1.065 184 S CB -0.092 62.914 63.200 -0.324 0.000 0.807 184 S HN 2.483 nan 8.310 nan 0.000 0.499 185 G N 4.137 113.025 108.800 0.147 0.000 2.259 185 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 185 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 185 G C 0.219 175.171 174.900 0.086 0.000 1.001 185 G CA -0.157 45.039 45.100 0.161 0.000 0.627 185 G HN 0.780 nan 8.290 nan 0.000 0.501 186 I N 1.817 122.479 120.570 0.153 0.000 2.826 186 I HA 0.297 4.467 4.170 -0.000 0.000 0.295 186 I C 1.778 177.886 176.117 -0.014 0.000 1.213 186 I CA 2.135 63.460 61.300 0.041 0.000 1.436 186 I CB 0.429 38.507 38.000 0.130 0.000 1.348 186 I HN 1.161 nan 8.210 nan 0.000 0.570 187 G N 4.044 112.802 108.800 -0.069 0.000 2.175 187 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.244 187 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.244 187 G C 0.437 175.312 174.900 -0.042 0.000 0.982 187 G CA -0.116 44.956 45.100 -0.045 0.000 0.641 187 G HN 1.048 nan 8.290 nan 0.000 0.527 188 A N 0.374 123.160 122.820 -0.056 0.000 2.520 188 A HA 0.643 4.963 4.320 -0.000 0.000 0.235 188 A C 1.757 179.315 177.584 -0.044 0.000 1.065 188 A CA 1.510 53.520 52.037 -0.045 0.000 0.764 188 A CB 0.357 19.326 19.000 -0.051 0.000 1.002 188 A HN 1.303 nan 8.150 nan 0.000 0.502 189 S N 0.340 116.024 115.700 -0.026 0.000 2.374 189 S HA -0.073 4.397 4.470 -0.000 0.000 0.227 189 S C 1.016 175.614 174.600 -0.005 0.000 1.037 189 S CA 1.809 60.001 58.200 -0.012 0.000 1.024 189 S CB -0.220 62.976 63.200 -0.007 0.000 0.861 189 S HN 1.227 nan 8.310 nan 0.000 0.456 190 S N -0.806 114.884 115.700 -0.017 0.000 2.619 190 S HA 0.430 4.900 4.470 -0.000 0.000 0.280 190 S C 0.681 175.254 174.600 -0.045 0.000 1.150 190 S CA -0.100 58.090 58.200 -0.016 0.000 0.978 190 S CB 1.684 64.883 63.200 -0.002 0.000 1.041 190 S HN 0.390 nan 8.310 nan 0.000 0.485 191 S N 3.670 119.328 115.700 -0.069 0.000 2.500 191 S HA -0.026 4.444 4.470 -0.000 0.000 0.239 191 S C 1.744 176.318 174.600 -0.043 0.000 0.989 191 S CA 0.760 58.912 58.200 -0.080 0.000 0.951 191 S CB -0.407 62.730 63.200 -0.105 0.000 0.759 191 S HN 0.963 nan 8.310 nan 0.000 0.523 192 A N 1.581 124.378 122.820 -0.039 0.000 2.168 192 A HA 0.177 4.497 4.320 -0.000 0.000 0.215 192 A C 2.092 179.673 177.584 -0.005 0.000 1.152 192 A CA 1.036 53.058 52.037 -0.025 0.000 0.716 192 A CB -0.418 18.566 19.000 -0.026 0.000 0.794 192 A HN 0.811 nan 8.150 nan 0.000 0.465 193 S N -2.834 112.864 115.700 -0.004 0.000 2.819 193 S HA 0.397 4.867 4.470 -0.000 0.000 0.249 193 S C 0.170 174.774 174.600 0.007 0.000 1.030 193 S CA 0.445 58.647 58.200 0.004 0.000 1.052 193 S CB 0.026 63.225 63.200 -0.001 0.000 1.017 193 S HN 0.404 nan 8.310 nan 0.000 0.576 194 T N 1.777 116.342 114.554 0.018 0.000 2.749 194 T HA 0.452 4.802 4.350 -0.000 0.000 0.310 194 T C -2.373 172.385 174.700 0.096 0.000 1.496 194 T CA -0.516 61.608 62.100 0.039 0.000 1.006 194 T CB 1.534 70.410 68.868 0.013 0.000 1.457 194 T HN 0.351 nan 8.240 nan 0.000 0.497 195 D N 0.664 121.164 120.400 0.168 0.000 2.440 195 D HA 0.500 5.140 4.640 -0.000 0.000 0.258 195 D C -0.513 175.998 176.300 0.351 0.000 1.092 195 D CA -0.447 53.713 54.000 0.267 0.000 1.016 195 D CB 0.868 41.863 40.800 0.326 0.000 1.141 195 D HN 0.808 nan 8.370 nan 0.000 0.552 196 Y N -2.790 117.587 120.300 0.129 0.000 2.615 196 Y HA 0.572 5.122 4.550 -0.000 0.000 0.341 196 Y C -1.454 174.511 175.900 0.108 0.000 1.089 196 Y CA -1.391 56.787 58.100 0.129 0.000 1.049 196 Y CB 1.606 40.126 38.460 0.100 0.000 1.296 196 Y HN 0.023 nan 8.280 nan 0.000 0.470 197 D N 2.215 122.670 120.400 0.092 0.000 2.177 197 D HA 0.440 5.080 4.640 -0.000 0.000 0.247 197 D C -0.014 176.193 176.300 -0.155 0.000 1.063 197 D CA -0.110 53.883 54.000 -0.013 0.000 0.867 197 D CB 1.871 42.729 40.800 0.097 0.000 1.168 197 D HN 0.553 nan 8.370 nan 0.000 0.445 201 S N 1.419 117.187 115.700 0.113 0.000 2.406 201 S HA 0.012 4.482 4.470 -0.000 0.000 0.228 201 S C 0.756 175.434 174.600 0.129 0.000 1.020 201 S CA 1.048 59.330 58.200 0.137 0.000 0.965 201 S CB -0.162 63.080 63.200 0.070 0.000 0.798 201 S HN 0.752 nan 8.310 nan 0.000 0.488 202 N N 0.019 118.687 118.700 -0.053 0.000 2.242 202 N HA 0.280 5.020 4.740 -0.000 0.000 0.292 202 N C -2.625 172.576 175.510 -0.516 0.000 1.125 202 N CA -1.601 51.248 53.050 -0.334 0.000 0.783 202 N CB 1.716 40.091 38.487 -0.187 0.000 1.558 202 N HN -0.150 nan 8.380 nan 0.000 0.472 203 P HA -0.067 nan 4.420 nan 0.000 0.220 203 P C 0.567 177.726 177.300 -0.235 0.000 1.148 203 P CA 1.343 64.135 63.100 -0.513 0.000 0.803 203 P CB 0.538 31.959 31.700 -0.465 0.000 0.782 204 E N 0.066 120.142 120.200 -0.206 0.000 2.204 204 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 204 E C 1.592 178.140 176.600 -0.087 0.000 0.990 204 E CA 0.996 57.323 56.400 -0.121 0.000 0.821 204 E CB -0.960 28.679 29.700 -0.103 0.000 0.750 204 E HN 0.279 nan 8.360 nan 0.000 0.477 205 D N -0.086 120.260 120.400 -0.091 0.000 2.265 205 D HA -0.130 4.510 4.640 -0.000 0.000 0.208 205 D C 1.146 177.422 176.300 -0.040 0.000 0.977 205 D CA 0.855 54.827 54.000 -0.048 0.000 0.871 205 D CB 0.079 40.860 40.800 -0.033 0.000 0.925 205 D HN 0.265 nan 8.370 nan 0.000 0.485 206 L N -0.974 120.214 121.223 -0.059 0.000 2.667 206 L HA 0.262 4.602 4.340 -0.000 0.000 0.232 206 L C 1.291 178.132 176.870 -0.048 0.000 1.138 206 L CA 0.056 54.865 54.840 -0.052 0.000 0.921 206 L CB 0.294 42.324 42.059 -0.049 0.000 1.180 206 L HN 0.016 nan 8.230 nan 0.000 0.487 207 G N 1.228 109.999 108.800 -0.048 0.000 2.147 207 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 207 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 207 G C 0.100 174.974 174.900 -0.043 0.000 1.005 207 G CA 0.306 45.382 45.100 -0.041 0.000 0.713 207 G HN 0.290 nan 8.290 nan 0.000 0.515 208 V N -4.258 115.622 119.914 -0.055 0.000 2.962 208 V HA 0.931 5.051 4.120 -0.000 0.000 0.313 208 V C 1.062 177.114 176.094 -0.070 0.000 1.099 208 V CA -0.125 62.144 62.300 -0.052 0.000 0.971 208 V CB 1.238 33.038 31.823 -0.039 0.000 1.028 208 V HN 1.282 nan 8.190 nan 0.000 0.430 209 A N 1.252 124.037 122.820 -0.057 0.000 2.014 209 A HA 0.181 4.501 4.320 -0.000 0.000 0.218 209 A C 0.739 178.276 177.584 -0.077 0.000 1.163 209 A CA 1.974 53.971 52.037 -0.066 0.000 0.652 209 A CB -0.516 18.456 19.000 -0.047 0.000 0.808 209 A HN 1.088 nan 8.150 nan 0.000 0.449 210 D N -2.927 117.441 120.400 -0.052 0.000 2.655 210 D HA 0.528 5.168 4.640 -0.000 0.000 0.229 210 D C -1.741 174.575 176.300 0.026 0.000 1.229 210 D CA -0.383 53.604 54.000 -0.022 0.000 0.807 210 D CB 1.433 42.235 40.800 0.004 0.000 1.514 210 D HN 0.018 nan 8.370 nan 0.000 0.444 211 L N 1.780 123.075 121.223 0.119 0.000 2.409 211 L HA 0.565 4.905 4.340 -0.000 0.000 0.272 211 L C -1.087 175.875 176.870 0.154 0.000 0.980 211 L CA -0.304 54.623 54.840 0.145 0.000 0.826 211 L CB 1.450 43.640 42.059 0.217 0.000 1.268 211 L HN 0.325 nan 8.230 nan 0.000 0.407 212 K N 4.767 125.218 120.400 0.085 0.000 2.156 212 K HA 0.575 4.895 4.320 -0.000 0.000 0.254 212 K C -0.987 175.640 176.600 0.044 0.000 0.950 212 K CA -0.836 55.495 56.287 0.074 0.000 0.849 212 K CB 1.672 34.205 32.500 0.054 0.000 1.100 212 K HN 0.522 nan 8.250 nan 0.000 0.434 213 L N 1.691 122.942 121.223 0.047 0.000 2.513 213 L HA 0.017 4.357 4.340 -0.000 0.000 0.272 213 L C 1.314 178.198 176.870 0.023 0.000 1.187 213 L CA 0.842 55.695 54.840 0.022 0.000 0.895 213 L CB -0.083 41.990 42.059 0.023 0.000 1.147 213 L HN 1.106 nan 8.230 nan 0.000 0.483 214 G N 1.533 110.347 108.800 0.023 0.000 2.175 214 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 214 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 214 G C 0.088 175.009 174.900 0.034 0.000 0.982 214 G CA -0.279 44.844 45.100 0.038 0.000 0.641 214 G HN 0.612 nan 8.290 nan 0.000 0.527 215 D N 0.398 120.812 120.400 0.024 0.000 2.414 215 D HA 0.440 5.080 4.640 -0.000 0.000 0.242 215 D C 0.812 177.128 176.300 0.028 0.000 1.129 215 D CA 0.106 54.120 54.000 0.024 0.000 0.885 215 D CB 0.753 41.565 40.800 0.019 0.000 1.198 215 D HN 0.243 nan 8.370 nan 0.000 0.437 216 I N 2.155 122.745 120.570 0.034 0.000 2.342 216 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 216 I C 0.304 176.428 176.117 0.012 0.000 1.010 216 I CA -0.415 60.903 61.300 0.030 0.000 1.308 216 I CB 1.098 39.120 38.000 0.038 0.000 1.400 216 I HN 0.076 nan 8.210 nan 0.000 0.488 217 V N 2.850 122.766 119.914 0.004 0.000 3.040 217 V HA 0.998 5.118 4.120 -0.000 0.000 0.312 217 V C -0.370 175.715 176.094 -0.015 0.000 1.115 217 V CA -0.950 61.342 62.300 -0.013 0.000 0.998 217 V CB 1.685 33.490 31.823 -0.029 0.000 1.042 217 V HN 0.797 nan 8.190 nan 0.000 0.433 218 A N 2.937 125.740 122.820 -0.028 0.000 2.324 218 A HA 0.904 5.224 4.320 -0.000 0.000 0.330 218 A C -0.584 176.970 177.584 -0.050 0.000 1.165 218 A CA -0.748 51.272 52.037 -0.029 0.000 0.813 218 A CB 0.806 19.787 19.000 -0.033 0.000 1.197 218 A HN 0.912 nan 8.150 nan 0.000 0.484 219 I N 2.183 122.729 120.570 -0.040 0.000 2.355 219 I HA 0.200 4.370 4.170 -0.000 0.000 0.288 219 I C -0.077 176.006 176.117 -0.057 0.000 0.999 219 I CA -0.188 61.064 61.300 -0.080 0.000 1.163 219 I CB 1.635 39.606 38.000 -0.048 0.000 1.316 219 I HN 0.706 nan 8.210 nan 0.000 0.454 220 Q N 5.382 125.129 119.800 -0.089 0.000 2.288 220 Q HA 0.161 4.501 4.340 -0.000 0.000 0.254 220 Q C -0.353 175.627 176.000 -0.033 0.000 0.932 220 Q CA -0.299 55.472 55.803 -0.052 0.000 0.902 220 Q CB 0.797 29.508 28.738 -0.046 0.000 1.203 220 Q HN 0.538 nan 8.270 nan 0.000 0.415 221 D N 0.741 121.129 120.400 -0.020 0.000 3.041 221 D HA -0.186 4.454 4.640 -0.000 0.000 0.220 221 D C -0.763 175.559 176.300 0.037 0.000 1.157 221 D CA 1.126 55.073 54.000 -0.088 0.000 0.876 221 D CB -1.233 39.500 40.800 -0.111 0.000 1.107 221 D HN 0.638 nan 8.370 nan 0.000 0.422 222 H N 0.231 119.276 119.070 -0.042 0.000 2.505 222 H HA 0.368 4.924 4.556 -0.000 0.000 0.338 222 H C -0.503 174.825 175.328 -0.000 0.000 1.057 222 H CA -0.828 55.233 56.048 0.022 0.000 1.202 222 H CB 1.672 31.523 29.762 0.148 0.000 1.466 222 H HN -0.073 nan 8.280 nan 0.000 0.499 223 D N 2.077 122.495 120.400 0.031 0.000 2.233 223 D HA 0.087 4.727 4.640 -0.000 0.000 0.240 223 D C 0.001 176.280 176.300 -0.034 0.000 1.074 223 D CA -0.398 53.599 54.000 -0.005 0.000 0.838 223 D CB 0.819 41.606 40.800 -0.020 0.000 1.124 223 D HN 0.443 nan 8.370 nan 0.000 0.475 224 N N 2.479 121.154 118.700 -0.041 0.000 2.351 224 N HA 0.048 4.788 4.740 -0.000 0.000 0.254 224 N C 0.480 175.899 175.510 -0.151 0.000 1.241 224 N CA -0.052 52.944 53.050 -0.089 0.000 0.883 224 N CB 0.931 39.386 38.487 -0.053 0.000 1.202 224 N HN 0.267 nan 8.380 nan 0.000 0.512 225 S N -0.013 115.572 115.700 -0.193 0.000 2.382 225 S HA -0.043 4.427 4.470 -0.000 0.000 0.228 225 S C 0.723 174.823 174.600 -0.834 0.000 1.027 225 S CA 1.392 59.307 58.200 -0.475 0.000 0.991 225 S CB 0.141 63.066 63.200 -0.458 0.000 0.823 225 S HN 0.416 nan 8.310 nan 0.000 0.469 226 Y N 0.081 120.350 120.300 -0.052 0.000 2.941 226 Y HA 0.495 5.045 4.550 -0.000 0.000 0.133 226 Y C 1.639 177.499 175.900 -0.067 0.000 0.874 226 Y CA -0.517 57.552 58.100 -0.051 0.000 1.843 226 Y CB -0.852 37.582 38.460 -0.043 0.000 1.233 226 Y HN 0.173 nan 8.280 nan 0.000 0.325 227 G N 0.854 109.721 108.800 0.111 0.000 2.667 227 G HA2 0.385 4.345 3.960 -0.000 0.000 0.250 227 G HA3 0.385 4.345 3.960 -0.000 0.000 0.250 227 G C -0.899 173.944 174.900 -0.095 0.000 1.212 227 G CA -0.304 44.792 45.100 -0.006 0.000 0.874 227 G HN 0.079 nan 8.290 nan 0.000 0.561 228 V N 0.821 120.634 119.914 -0.169 0.000 2.498 228 V HA 0.536 4.656 4.120 -0.000 0.000 0.279 228 V C 1.263 177.132 176.094 -0.374 0.000 1.048 228 V CA 1.022 63.113 62.300 -0.349 0.000 0.967 228 V CB 0.634 32.174 31.823 -0.471 0.000 0.988 228 V HN 1.763 nan 8.190 nan 0.000 0.473 229 G N 3.685 112.212 108.800 -0.455 0.000 2.212 229 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.255 229 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.255 229 G C 0.040 174.618 174.900 -0.536 0.000 1.062 229 G CA 0.246 45.069 45.100 -0.463 0.000 0.815 229 G HN 0.845 nan 8.290 nan 0.000 0.497 230 K N 0.405 120.617 120.400 -0.314 0.000 2.378 230 K HA 0.372 4.692 4.320 -0.000 0.000 0.288 230 K C 0.328 176.824 176.600 -0.174 0.000 1.057 230 K CA -0.877 55.306 56.287 -0.173 0.000 0.971 230 K CB -0.240 32.216 32.500 -0.074 0.000 0.975 230 K HN 0.369 nan 8.250 nan 0.000 0.475 231 Y N 4.709 124.913 120.300 -0.161 0.000 2.526 231 Y HA 0.180 4.730 4.550 -0.000 0.000 0.330 231 Y C -0.235 175.691 175.900 0.043 0.000 1.156 231 Y CA 0.409 58.523 58.100 0.024 0.000 1.419 231 Y CB 0.498 39.015 38.460 0.095 0.000 1.250 231 Y HN 0.622 nan 8.280 nan 0.000 0.540 232 R N 5.785 125.879 120.500 -0.677 0.000 2.585 232 R HA 0.171 4.511 4.340 -0.000 0.000 0.288 232 R C -1.441 174.520 176.300 -0.566 0.000 1.194 232 R CA -1.034 54.784 56.100 -0.470 0.000 1.006 232 R CB 0.942 31.136 30.300 -0.176 0.000 1.229 232 R HN 0.658 nan 8.270 nan 0.000 0.412 233 K N 2.060 122.169 120.400 -0.484 0.000 2.453 233 K HA 0.135 4.455 4.320 -0.000 0.000 0.280 233 K C 0.867 177.390 176.600 -0.128 0.000 1.045 233 K CA 1.912 58.053 56.287 -0.243 0.000 1.059 233 K CB 0.226 32.713 32.500 -0.021 0.000 0.901 233 K HN 0.779 nan 8.250 nan 0.000 0.475 234 G N 2.142 110.882 108.800 -0.101 0.000 2.213 234 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.226 234 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.226 234 G C 0.281 175.149 174.900 -0.053 0.000 0.992 234 G CA -0.045 45.022 45.100 -0.055 0.000 0.632 234 G HN 0.966 nan 8.290 nan 0.000 0.511 235 A N -0.517 122.256 122.820 -0.078 0.000 2.406 235 A HA 0.754 5.073 4.320 -0.000 0.000 0.243 235 A C 0.300 177.869 177.584 -0.025 0.000 1.082 235 A CA 0.686 52.695 52.037 -0.047 0.000 0.786 235 A CB 1.394 20.362 19.000 -0.052 0.000 1.029 235 A HN 1.757 nan 8.150 nan 0.000 0.495 236 V N 1.071 120.982 119.914 -0.006 0.000 2.932 236 V HA 0.662 4.782 4.120 -0.000 0.000 0.307 236 V C -0.465 175.641 176.094 0.021 0.000 1.147 236 V CA -0.261 62.041 62.300 0.004 0.000 0.951 236 V CB 2.480 34.296 31.823 -0.012 0.000 1.031 236 V HN 1.056 nan 8.190 nan 0.000 0.426 237 S N 6.557 122.282 115.700 0.041 0.000 2.536 237 S HA 0.749 5.218 4.470 -0.000 0.000 0.298 237 S C -1.013 173.612 174.600 0.041 0.000 1.083 237 S CA -0.578 57.654 58.200 0.055 0.000 0.995 237 S CB 1.648 64.918 63.200 0.116 0.000 1.058 237 S HN 0.607 nan 8.310 nan 0.000 0.488 238 I N 2.091 122.685 120.570 0.040 0.000 2.441 238 I HA 0.718 4.888 4.170 -0.000 0.000 0.295 238 I C 0.664 176.813 176.117 0.054 0.000 0.994 238 I CA -0.194 61.128 61.300 0.036 0.000 1.144 238 I CB 1.122 39.143 38.000 0.035 0.000 1.314 238 I HN 0.814 nan 8.210 nan 0.000 0.445 239 G N 4.475 113.303 108.800 0.047 0.000 2.727 239 G HA2 0.668 4.628 3.960 -0.000 0.000 0.289 239 G HA3 0.668 4.628 3.960 -0.000 0.000 0.289 239 G C -1.781 173.147 174.900 0.045 0.000 1.418 239 G CA -0.411 44.725 45.100 0.059 0.000 0.818 239 G HN 0.278 nan 8.290 nan 0.000 0.486 240 V N 0.175 120.120 119.914 0.052 0.000 2.555 240 V HA 0.454 4.574 4.120 -0.000 0.000 0.302 240 V C 0.097 176.207 176.094 0.026 0.000 1.038 240 V CA -0.749 61.579 62.300 0.047 0.000 0.887 240 V CB 1.672 33.536 31.823 0.068 0.000 0.991 240 V HN 0.578 nan 8.190 nan 0.000 0.434 241 V N 5.567 125.484 119.914 0.004 0.000 2.508 241 V HA 0.151 4.271 4.120 -0.000 0.000 0.281 241 V C 0.938 177.018 176.094 -0.025 0.000 1.041 241 V CA 0.613 62.891 62.300 -0.037 0.000 1.016 241 V CB 1.251 33.047 31.823 -0.044 0.000 0.984 241 V HN 0.864 nan 8.190 nan 0.000 0.478 242 V N 1.569 121.453 119.914 -0.051 0.000 3.562 242 V HA 0.391 4.511 4.120 -0.000 0.000 0.270 242 V C 0.513 176.632 176.094 0.042 0.000 1.418 242 V CA 0.532 62.843 62.300 0.019 0.000 1.033 242 V CB -0.279 31.598 31.823 0.091 0.000 0.820 242 V HN 0.975 nan 8.190 nan 0.000 0.441 243 H N 0.083 119.120 119.070 -0.054 0.000 2.960 243 H HA 0.698 5.254 4.556 -0.000 0.000 0.338 243 H C -0.505 174.738 175.328 -0.141 0.000 1.261 243 H CA 0.155 56.136 56.048 -0.111 0.000 1.136 243 H CB 1.602 31.259 29.762 -0.176 0.000 1.875 243 H HN 0.280 nan 8.280 nan 0.000 0.550 244 S N 0.764 116.498 115.700 0.056 0.000 2.655 244 S HA 0.556 5.026 4.470 -0.000 0.000 0.265 244 S C 0.661 175.184 174.600 -0.129 0.000 1.240 244 S CA -0.237 57.926 58.200 -0.062 0.000 0.986 244 S CB 0.682 63.869 63.200 -0.021 0.000 0.985 244 S HN 0.951 nan 8.310 nan 0.000 0.562 245 A N 0.075 122.714 122.820 -0.302 0.000 2.536 245 A HA 0.426 4.745 4.320 -0.000 0.000 0.234 245 A C 0.317 177.813 177.584 -0.146 0.000 1.076 245 A CA -0.199 51.638 52.037 -0.334 0.000 0.769 245 A CB -1.008 17.727 19.000 -0.442 0.000 1.020 245 A HN 0.989 nan 8.150 nan 0.000 0.508 246 C N -0.268 118.967 119.300 -0.108 0.000 2.898 246 C HA 0.538 4.998 4.460 -0.000 0.000 0.304 246 C C 1.559 176.551 174.990 0.003 0.000 1.237 246 C CA 0.031 58.980 59.018 -0.115 0.000 1.529 246 C CB 1.405 29.002 27.740 -0.239 0.000 2.021 246 C HN 1.079 nan 8.230 nan 0.000 0.474 247 V N -0.437 119.492 119.914 0.025 0.000 3.471 247 V HA 0.175 4.295 4.120 -0.000 0.000 0.258 247 V C 0.752 176.893 176.094 0.077 0.000 1.192 247 V CA 0.785 63.120 62.300 0.058 0.000 1.116 247 V CB -0.289 31.569 31.823 0.058 0.000 0.792 247 V HN 0.697 nan 8.190 nan 0.000 0.459 248 S N 1.470 117.226 115.700 0.093 0.000 2.610 248 S HA 0.765 5.235 4.470 -0.000 0.000 0.273 248 S C 0.495 175.219 174.600 0.208 0.000 1.274 248 S CA 0.077 58.357 58.200 0.134 0.000 1.023 248 S CB 1.319 64.589 63.200 0.116 0.000 0.962 248 S HN 0.936 nan 8.310 nan 0.000 0.523 249 A N 1.145 124.068 122.820 0.172 0.000 2.567 249 A HA 0.462 4.782 4.320 -0.000 0.000 0.240 249 A C 1.491 179.175 177.584 0.166 0.000 1.053 249 A CA 0.394 52.516 52.037 0.141 0.000 0.755 249 A CB -1.169 17.889 19.000 0.096 0.000 0.978 249 A HN 1.841 nan 8.150 nan 0.000 0.507 250 G N 1.569 110.416 108.800 0.077 0.000 2.179 250 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.260 250 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.260 250 G C 0.205 174.995 174.900 -0.183 0.000 0.977 250 G CA 0.587 45.663 45.100 -0.041 0.000 0.641 250 G HN 1.082 nan 8.290 nan 0.000 0.533 251 H N -0.185 118.934 119.070 0.081 0.000 2.737 251 H HA 0.719 5.275 4.556 -0.000 0.000 0.358 251 H C 0.637 175.972 175.328 0.011 0.000 1.187 251 H CA 0.301 56.394 56.048 0.075 0.000 1.221 251 H CB 1.888 31.707 29.762 0.095 0.000 1.799 251 H HN 0.981 nan 8.280 nan 0.000 0.568 252 G N 0.343 109.201 108.800 0.097 0.000 2.323 252 G HA2 0.092 4.051 3.960 -0.000 0.000 0.291 252 G HA3 0.092 4.051 3.960 -0.000 0.000 0.291 252 G C -3.185 171.634 174.900 -0.135 0.000 1.278 252 G CA -1.061 44.025 45.100 -0.025 0.000 0.860 252 G HN 0.252 nan 8.290 nan 0.000 0.504 253 P HA 0.323 nan 4.420 nan 0.000 0.262 253 P C 0.604 177.587 177.300 -0.529 0.000 1.182 253 P CA 0.764 63.587 63.100 -0.462 0.000 0.761 253 P CB 0.714 32.216 31.700 -0.330 0.000 0.795 254 G N 2.237 110.406 108.800 -1.052 0.000 2.444 254 G HA2 0.461 4.421 3.960 -0.000 0.000 0.268 254 G HA3 0.461 4.421 3.960 -0.000 0.000 0.268 254 G C -0.939 173.843 174.900 -0.198 0.000 1.203 254 G CA -0.274 44.522 45.100 -0.506 0.000 0.835 254 G HN 0.358 nan 8.290 nan 0.000 0.543 255 V N 1.886 121.779 119.914 -0.036 0.000 2.531 255 V HA 0.327 4.447 4.120 -0.000 0.000 0.301 255 V C -0.152 176.031 176.094 0.148 0.000 1.034 255 V CA -0.731 61.580 62.300 0.018 0.000 0.865 255 V CB 1.816 33.609 31.823 -0.050 0.000 0.995 255 V HN 0.534 nan 8.190 nan 0.000 0.424 256 V N 5.543 125.530 119.914 0.123 0.000 2.383 256 V HA 0.322 4.442 4.120 -0.000 0.000 0.275 256 V C 0.187 176.351 176.094 0.116 0.000 1.036 256 V CA -0.523 61.858 62.300 0.134 0.000 0.889 256 V CB 1.792 33.681 31.823 0.110 0.000 0.985 256 V HN 0.643 nan 8.190 nan 0.000 0.459 257 V N 7.221 127.209 119.914 0.124 0.000 2.572 257 V HA 0.288 4.408 4.120 -0.000 0.000 0.291 257 V C 0.289 176.412 176.094 0.049 0.000 1.039 257 V CA 0.216 62.573 62.300 0.095 0.000 1.055 257 V CB 0.781 32.657 31.823 0.088 0.000 0.969 257 V HN 0.797 nan 8.190 nan 0.000 0.482 261 G N 2.473 111.265 108.800 -0.014 0.000 2.364 261 G HA2 0.477 4.437 3.960 -0.000 0.000 0.286 261 G HA3 0.477 4.437 3.960 -0.000 0.000 0.286 261 G C -1.858 173.039 174.900 -0.005 0.000 1.241 261 G CA -0.434 44.660 45.100 -0.008 0.000 0.887 261 G HN 0.795 nan 8.290 nan 0.000 0.484 262 D N -0.416 119.985 120.400 0.001 0.000 2.225 262 D HA 0.386 5.026 4.640 -0.000 0.000 0.249 262 D C 1.719 178.018 176.300 -0.003 0.000 1.052 262 D CA 0.054 54.053 54.000 -0.002 0.000 0.909 262 D CB 1.492 42.295 40.800 0.005 0.000 1.186 262 D HN 0.542 nan 8.370 nan 0.000 0.431 263 E N 0.820 121.014 120.200 -0.010 0.000 2.267 263 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 263 E C 1.257 177.854 176.600 -0.005 0.000 0.998 263 E CA 1.184 57.576 56.400 -0.013 0.000 0.830 263 E CB -0.213 29.477 29.700 -0.017 0.000 0.751 263 E HN 0.352 nan 8.360 nan 0.000 0.491 264 S N 0.268 115.971 115.700 0.005 0.000 2.507 264 S HA -0.008 4.462 4.470 -0.000 0.000 0.235 264 S C 1.575 176.194 174.600 0.032 0.000 0.988 264 S CA 0.451 58.661 58.200 0.017 0.000 0.944 264 S CB 0.133 63.344 63.200 0.019 0.000 0.762 264 S HN 0.149 nan 8.310 nan 0.000 0.526 265 K N 0.253 120.672 120.400 0.031 0.000 2.436 265 K HA 0.446 4.766 4.320 -0.000 0.000 0.198 265 K C 0.092 176.711 176.600 0.032 0.000 1.174 265 K CA 0.187 56.505 56.287 0.053 0.000 0.951 265 K CB 0.618 33.157 32.500 0.065 0.000 1.040 265 K HN 0.422 nan 8.250 nan 0.000 0.536 266 I N 2.137 122.710 120.570 0.006 0.000 2.418 266 I HA 0.248 4.418 4.170 -0.000 0.000 0.287 266 I C -1.037 175.051 176.117 -0.047 0.000 1.008 266 I CA -1.083 60.209 61.300 -0.015 0.000 1.104 266 I CB 1.901 39.892 38.000 -0.015 0.000 1.264 266 I HN -0.195 nan 8.210 nan 0.000 0.438 267 L N 9.729 130.896 121.223 -0.094 0.000 2.337 267 L HA 0.602 4.942 4.340 -0.000 0.000 0.269 267 L C -2.573 174.172 176.870 -0.209 0.000 1.018 267 L CA -1.786 52.929 54.840 -0.209 0.000 0.876 267 L CB 0.883 42.672 42.059 -0.451 0.000 1.236 267 L HN 0.234 nan 8.230 nan 0.000 0.436 268 P HA 0.209 nan 4.420 nan 0.000 0.271 268 P C -1.205 176.028 177.300 -0.111 0.000 1.220 268 P CA 0.050 63.093 63.100 -0.095 0.000 0.768 268 P CB 0.591 32.253 31.700 -0.063 0.000 0.848 269 E N 1.482 121.630 120.200 -0.086 0.000 2.224 269 E HA 0.182 4.532 4.350 -0.000 0.000 0.265 269 E C -0.713 175.865 176.600 -0.035 0.000 0.878 269 E CA -0.732 55.627 56.400 -0.068 0.000 0.759 269 E CB 1.851 31.518 29.700 -0.055 0.000 1.164 269 E HN 0.427 nan 8.360 nan 0.000 0.414 270 E N 2.956 123.137 120.200 -0.031 0.000 2.223 270 E HA 0.223 4.573 4.350 -0.000 0.000 0.282 270 E C -0.560 176.033 176.600 -0.012 0.000 1.046 270 E CA -0.493 55.894 56.400 -0.022 0.000 0.857 270 E CB 0.740 30.426 29.700 -0.024 0.000 1.055 270 E HN 0.310 nan 8.360 nan 0.000 0.409 271 V N 1.021 120.931 119.914 -0.007 0.000 3.113 271 V HA 0.362 4.482 4.120 -0.000 0.000 0.316 271 V C 0.980 177.073 176.094 -0.001 0.000 1.125 271 V CA -0.689 61.611 62.300 -0.001 0.000 1.026 271 V CB 1.765 33.592 31.823 0.006 0.000 1.080 271 V HN 0.855 nan 8.190 nan 0.000 0.444 272 E N 0.491 120.691 120.200 0.000 0.000 2.106 272 E HA -0.022 4.328 4.350 -0.000 0.000 0.192 272 E C 1.044 177.645 176.600 0.001 0.000 0.984 272 E CA 0.879 57.278 56.400 -0.002 0.000 0.806 272 E CB 0.274 29.973 29.700 -0.002 0.000 0.750 272 E HN 0.653 nan 8.360 nan 0.000 0.458 273 R N -0.704 119.799 120.500 0.006 0.000 2.538 273 R HA 0.561 4.901 4.340 -0.000 0.000 0.292 273 R C -1.968 174.347 176.300 0.024 0.000 1.008 273 R CA -0.141 55.963 56.100 0.007 0.000 0.896 273 R CB 1.976 32.274 30.300 -0.002 0.000 1.187 273 R HN 0.009 nan 8.270 nan 0.000 0.440 274 A N 4.573 127.409 122.820 0.027 0.000 2.684 274 A HA 0.356 4.676 4.320 -0.000 0.000 0.289 274 A C -1.685 175.931 177.584 0.053 0.000 1.139 274 A CA -0.739 51.335 52.037 0.063 0.000 0.793 274 A CB 0.897 19.928 19.000 0.052 0.000 1.334 274 A HN 0.682 nan 8.150 nan 0.000 0.408 275 N N 2.597 121.313 118.700 0.027 0.000 2.336 275 N HA 0.283 5.023 4.740 -0.000 0.000 0.290 275 N C 0.895 176.345 175.510 -0.101 0.000 1.058 275 N CA -0.449 52.584 53.050 -0.028 0.000 0.865 275 N CB 1.765 40.211 38.487 -0.070 0.000 1.581 275 N HN 0.647 nan 8.380 nan 0.000 0.480 276 I N 1.058 121.636 120.570 0.014 0.000 2.567 276 I HA -0.144 4.026 4.170 -0.000 0.000 0.257 276 I C 1.739 177.770 176.117 -0.144 0.000 1.184 276 I CA 1.220 62.554 61.300 0.056 0.000 1.451 276 I CB -0.237 37.847 38.000 0.140 0.000 1.089 276 I HN 0.402 nan 8.210 nan 0.000 0.441 277 S N 0.883 116.495 115.700 -0.146 0.000 2.419 277 S HA -0.189 4.280 4.470 -0.000 0.000 0.233 277 S C 1.468 175.888 174.600 -0.299 0.000 1.016 277 S CA 1.253 59.368 58.200 -0.142 0.000 0.974 277 S CB -0.679 62.459 63.200 -0.104 0.000 0.786 277 S HN 0.502 nan 8.310 nan 0.000 0.492 278 D N 0.855 120.917 120.400 -0.563 0.000 2.309 278 D HA 0.056 4.696 4.640 -0.000 0.000 0.212 278 D C 0.046 175.918 176.300 -0.714 0.000 0.968 278 D CA 0.933 54.494 54.000 -0.732 0.000 0.882 278 D CB -0.060 40.166 40.800 -0.955 0.000 0.918 278 D HN 0.610 nan 8.370 nan 0.000 0.503 279 Y N 0.000 120.225 120.300 -0.125 0.000 2.660 279 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 279 Y CA 0.000 58.000 58.100 -0.167 0.000 1.940 279 Y CB 0.000 38.378 38.460 -0.137 0.000 1.050 279 Y HN 0.000 nan 8.280 nan 0.000 0.758