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_h 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 0.000 175.356 175.328 0.046 0.000 0.993 0 H CA 0.000 56.056 56.048 0.014 0.000 1.023 0 H CB 0.000 29.775 29.762 0.022 0.000 1.292 1 M N 2.345 122.065 119.600 0.200 0.000 2.248 1 M HA 0.171 4.651 4.480 0.000 0.000 0.337 1 M C 0.473 176.868 176.300 0.158 0.000 1.121 1 M CA 0.486 55.896 55.300 0.185 0.000 1.155 1 M CB 0.513 33.246 32.600 0.222 0.000 1.514 1 M HN 0.380 nan 8.290 nan 0.000 0.452 2 R N 1.416 121.992 120.500 0.126 0.000 2.389 2 R HA 0.246 4.586 4.340 0.000 0.000 0.295 2 R C 0.022 176.362 176.300 0.066 0.000 1.075 2 R CA 0.054 56.204 56.100 0.084 0.000 1.005 2 R CB 0.416 30.748 30.300 0.054 0.000 0.987 2 R HN 0.741 nan 8.270 nan 0.000 0.452 3 T N -1.284 113.294 114.554 0.039 0.000 2.901 3 T HA 0.162 4.512 4.350 0.000 0.000 0.293 3 T C 0.412 175.110 174.700 -0.003 0.000 1.084 3 T CA -1.151 60.947 62.100 -0.003 0.000 1.008 3 T CB 1.401 70.241 68.868 -0.046 0.000 1.170 3 T HN 0.597 nan 8.240 nan 0.000 0.509 4 N N 0.541 119.227 118.700 -0.023 0.000 2.410 4 N HA 0.004 4.744 4.740 0.000 0.000 0.231 4 N C 1.053 176.568 175.510 0.008 0.000 1.172 4 N CA -0.447 52.600 53.050 -0.005 0.000 0.849 4 N CB -0.259 38.219 38.487 -0.014 0.000 1.116 4 N HN 0.932 nan 8.380 nan 0.000 0.485 5 K N -0.527 119.880 120.400 0.012 0.000 2.209 5 K HA -0.109 4.211 4.320 0.000 0.000 0.204 5 K C 0.153 176.856 176.600 0.172 0.000 1.048 5 K CA 1.218 57.538 56.287 0.054 0.000 0.940 5 K CB 0.028 32.556 32.500 0.046 0.000 0.729 5 K HN -0.093 nan 8.250 nan 0.000 0.451 6 D N 1.103 121.577 120.400 0.123 0.000 2.347 6 D HA -0.026 4.614 4.640 0.000 0.000 0.215 6 D C 1.304 177.664 176.300 0.099 0.000 0.976 6 D CA 0.670 54.741 54.000 0.119 0.000 0.884 6 D CB 0.135 40.981 40.800 0.077 0.000 0.915 6 D HN 0.312 nan 8.370 nan 0.000 0.526 7 R N -0.309 120.241 120.500 0.085 0.000 2.317 7 R HA 0.224 4.564 4.340 0.000 0.000 0.208 7 R C 0.436 176.789 176.300 0.087 0.000 0.914 7 R CA -0.097 56.043 56.100 0.067 0.000 1.060 7 R CB 0.409 30.733 30.300 0.040 0.000 1.015 7 R HN 0.091 nan 8.270 nan 0.000 0.498 8 L N 1.139 122.451 121.223 0.148 0.000 2.417 8 L HA 0.198 4.538 4.340 0.000 0.000 0.268 8 L C 0.079 177.083 176.870 0.223 0.000 1.158 8 L CA -0.553 54.398 54.840 0.186 0.000 0.819 8 L CB 1.160 43.355 42.059 0.227 0.000 1.112 8 L HN -0.185 nan 8.230 nan 0.000 0.458 9 V N 3.343 123.363 119.914 0.177 0.000 2.465 9 V HA 0.314 4.434 4.120 0.000 0.000 0.279 9 V C 0.290 176.496 176.094 0.186 0.000 1.045 9 V CA -0.504 61.875 62.300 0.132 0.000 0.938 9 V CB 1.303 33.176 31.823 0.083 0.000 0.986 9 V HN 0.673 nan 8.190 nan 0.000 0.467 10 R N 5.034 125.586 120.500 0.087 0.000 2.338 10 R HA 0.730 5.070 4.340 0.000 0.000 0.317 10 R C -1.326 174.986 176.300 0.021 0.000 0.968 10 R CA -0.450 55.673 56.100 0.037 0.000 0.849 10 R CB 1.187 31.343 30.300 -0.240 0.000 1.128 10 R HN 0.782 nan 8.270 nan 0.000 0.448 11 I N 2.681 123.283 120.570 0.054 0.000 2.802 11 I HA 0.205 4.375 4.170 0.000 0.000 0.298 11 I C -0.543 175.599 176.117 0.041 0.000 1.176 11 I CA -0.679 60.644 61.300 0.039 0.000 1.025 11 I CB 2.507 40.535 38.000 0.047 0.000 1.243 11 I HN 0.822 nan 8.210 nan 0.000 0.424 12 S N 5.945 121.662 115.700 0.028 0.000 2.498 12 S HA 0.378 4.848 4.470 0.000 0.000 0.281 12 S C -0.597 174.025 174.600 0.036 0.000 1.265 12 S CA -0.540 57.678 58.200 0.031 0.000 1.071 12 S CB 0.610 63.823 63.200 0.022 0.000 0.894 12 S HN 0.348 nan 8.310 nan 0.000 0.491 13 V N 4.881 124.821 119.914 0.043 0.000 2.409 13 V HA 0.518 4.638 4.120 0.000 0.000 0.291 13 V C 0.192 176.310 176.094 0.041 0.000 1.020 13 V CA -0.723 61.603 62.300 0.043 0.000 0.848 13 V CB 1.475 33.329 31.823 0.052 0.000 0.990 13 V HN 0.960 nan 8.190 nan 0.000 0.430 14 V N 2.646 122.579 119.914 0.033 0.000 2.850 14 V HA 1.135 5.255 4.120 0.000 0.000 0.315 14 V C 0.304 176.414 176.094 0.027 0.000 1.064 14 V CA 0.084 62.402 62.300 0.029 0.000 0.979 14 V CB 1.442 33.279 31.823 0.022 0.000 1.039 14 V HN 1.000 nan 8.190 nan 0.000 0.452 15 G N 2.005 110.819 108.800 0.023 0.000 2.650 15 G HA2 0.701 4.661 3.960 0.000 0.000 0.310 15 G HA3 0.701 4.661 3.960 0.000 0.000 0.310 15 G C -1.403 173.499 174.900 0.003 0.000 1.270 15 G CA -0.161 44.947 45.100 0.014 0.000 0.810 15 G HN 1.235 nan 8.290 nan 0.000 0.493 16 E N -1.056 119.137 120.200 -0.012 0.000 2.383 16 E HA 0.570 4.920 4.350 0.000 0.000 0.275 16 E C -0.947 175.622 176.600 -0.051 0.000 0.918 16 E CA -1.004 55.380 56.400 -0.025 0.000 0.764 16 E CB 2.253 31.938 29.700 -0.025 0.000 1.252 16 E HN 0.423 nan 8.360 nan 0.000 0.449 17 I N 1.731 122.267 120.570 -0.057 0.000 2.668 17 I HA 0.123 4.293 4.170 0.000 0.000 0.285 17 I C 0.454 176.505 176.117 -0.111 0.000 1.168 17 I CA 0.015 61.264 61.300 -0.085 0.000 1.424 17 I CB 0.567 38.519 38.000 -0.081 0.000 1.377 17 I HN 0.626 nan 8.210 nan 0.000 0.560 18 A N 9.819 132.530 122.820 -0.181 0.000 2.340 18 A HA 0.566 4.886 4.320 0.000 0.000 0.268 18 A C -2.178 175.327 177.584 -0.132 0.000 1.100 18 A CA -1.352 50.562 52.037 -0.205 0.000 0.803 18 A CB -0.007 18.704 19.000 -0.482 0.000 1.043 18 A HN 0.470 nan 8.150 nan 0.000 0.488 19 P HA 0.274 nan 4.420 nan 0.000 0.272 19 P C -0.156 177.129 177.300 -0.024 0.000 1.240 19 P CA -0.059 63.016 63.100 -0.042 0.000 0.791 19 P CB 0.551 32.239 31.700 -0.020 0.000 0.978 20 A N 2.158 124.967 122.820 -0.017 0.000 2.520 20 A HA 0.137 4.457 4.320 0.000 0.000 0.245 20 A C 0.284 177.874 177.584 0.010 0.000 1.072 20 A CA 0.337 52.373 52.037 -0.001 0.000 0.761 20 A CB -0.612 18.385 19.000 -0.005 0.000 1.004 20 A HN 0.423 nan 8.150 nan 0.000 0.499 21 K N 2.014 122.428 120.400 0.023 0.000 2.270 21 K HA 0.685 5.005 4.320 0.000 0.000 0.255 21 K C -1.060 175.531 176.600 -0.015 0.000 0.936 21 K CA -0.110 56.182 56.287 0.009 0.000 0.809 21 K CB 2.005 34.519 32.500 0.023 0.000 1.131 21 K HN 0.784 nan 8.250 nan 0.000 0.427 22 M N 2.297 121.882 119.600 -0.024 0.000 2.277 22 M HA 0.339 4.819 4.480 0.000 0.000 0.282 22 M C 0.236 176.515 176.300 -0.034 0.000 1.074 22 M CA -0.540 54.740 55.300 -0.032 0.000 0.954 22 M CB 2.421 35.002 32.600 -0.032 0.000 1.672 22 M HN 0.459 nan 8.290 nan 0.000 0.471 23 R N 0.203 120.681 120.500 -0.037 0.000 2.280 23 R HA 0.219 4.559 4.340 0.000 0.000 0.195 23 R C 0.361 176.650 176.300 -0.018 0.000 0.935 23 R CA 0.242 56.325 56.100 -0.030 0.000 1.033 23 R CB 0.670 30.949 30.300 -0.036 0.000 0.964 23 R HN 0.591 nan 8.270 nan 0.000 0.489 24 S N -0.843 114.846 115.700 -0.019 0.000 2.550 24 S HA 0.295 4.765 4.470 0.000 0.000 0.270 24 S C -2.218 172.341 174.600 -0.068 0.000 1.145 24 S CA -1.598 56.592 58.200 -0.017 0.000 0.852 24 S CB 1.701 64.928 63.200 0.046 0.000 1.119 24 S HN -0.165 nan 8.310 nan 0.000 0.465 25 P HA -0.013 nan 4.420 nan 0.000 0.219 25 P C -0.311 176.826 177.300 -0.272 0.000 1.146 25 P CA 1.132 64.062 63.100 -0.284 0.000 0.808 25 P CB -0.169 31.227 31.700 -0.506 0.000 0.779 26 Y N -0.169 120.134 120.300 0.004 0.000 2.334 26 Y HA 0.362 4.912 4.550 0.000 0.000 0.328 26 Y C 1.026 176.929 175.900 0.005 0.000 1.130 26 Y CA -0.750 57.355 58.100 0.008 0.000 1.163 26 Y CB 0.948 39.413 38.460 0.008 0.000 1.207 26 Y HN -0.249 nan 8.280 nan 0.000 0.471 27 S N 1.761 117.579 115.700 0.197 0.000 2.475 27 S HA 0.550 5.020 4.470 0.000 0.000 0.298 27 S C -0.769 173.889 174.600 0.097 0.000 1.119 27 S CA -0.850 57.417 58.200 0.113 0.000 1.085 27 S CB 1.160 64.411 63.200 0.085 0.000 1.028 27 S HN 0.338 nan 8.310 nan 0.000 0.489 28 V N 3.802 123.755 119.914 0.064 0.000 2.406 28 V HA 0.365 4.485 4.120 0.000 0.000 0.272 28 V C 1.008 177.129 176.094 0.045 0.000 1.043 28 V CA -0.709 61.615 62.300 0.040 0.000 0.915 28 V CB 0.919 32.760 31.823 0.030 0.000 0.988 28 V HN 1.038 nan 8.190 nan 0.000 0.466 29 T N 1.204 115.781 114.554 0.038 0.000 2.788 29 T HA 0.110 4.460 4.350 0.000 0.000 0.280 29 T C 1.245 175.973 174.700 0.047 0.000 0.984 29 T CA 0.082 62.209 62.100 0.046 0.000 0.972 29 T CB 0.972 69.863 68.868 0.039 0.000 1.039 29 T HN 0.582 nan 8.240 nan 0.000 0.530 30 T N 0.775 115.361 114.554 0.054 0.000 2.962 30 T HA -0.019 4.331 4.350 0.000 0.000 0.270 30 T C 1.243 175.965 174.700 0.037 0.000 1.088 30 T CA 1.295 63.426 62.100 0.053 0.000 1.127 30 T CB -0.286 68.617 68.868 0.059 0.000 0.883 30 T HN 0.719 nan 8.240 nan 0.000 0.493 31 E N 0.360 120.578 120.200 0.030 0.000 2.489 31 E HA 0.343 4.694 4.350 0.000 0.000 0.193 31 E C 1.425 178.032 176.600 0.011 0.000 1.057 31 E CA 0.262 56.674 56.400 0.020 0.000 0.866 31 E CB -0.200 29.511 29.700 0.017 0.000 0.916 31 E HN 0.388 nan 8.360 nan 0.000 0.500 32 G N 1.177 109.984 108.800 0.012 0.000 2.147 32 G HA2 -0.295 3.665 3.960 0.000 0.000 0.244 32 G HA3 -0.295 3.665 3.960 0.000 0.000 0.244 32 G C 0.468 175.358 174.900 -0.018 0.000 1.005 32 G CA 0.588 45.687 45.100 -0.001 0.000 0.713 32 G HN 0.421 nan 8.290 nan 0.000 0.515 33 T N -2.559 111.987 114.554 -0.014 0.000 2.944 33 T HA 0.819 5.169 4.350 0.000 0.000 0.284 33 T C 0.271 174.947 174.700 -0.040 0.000 1.010 33 T CA -0.228 61.852 62.100 -0.032 0.000 1.025 33 T CB 2.504 71.365 68.868 -0.012 0.000 1.079 33 T HN 1.619 nan 8.240 nan 0.000 0.516 34 V N -0.552 119.312 119.914 -0.082 0.000 2.581 34 V HA 0.821 4.941 4.120 0.000 0.000 0.303 34 V C -0.520 175.601 176.094 0.044 0.000 1.041 34 V CA -1.238 61.014 62.300 -0.080 0.000 0.907 34 V CB 1.202 32.770 31.823 -0.426 0.000 0.994 34 V HN 1.016 nan 8.190 nan 0.000 0.442 35 R N 2.465 123.052 120.500 0.144 0.000 2.686 35 R HA 0.745 5.085 4.340 0.000 0.000 0.283 35 R C -1.586 174.844 176.300 0.218 0.000 0.978 35 R CA -0.868 55.329 56.100 0.162 0.000 0.897 35 R CB 2.704 33.067 30.300 0.105 0.000 1.192 35 R HN 0.658 nan 8.270 nan 0.000 0.457 36 V N 5.343 125.358 119.914 0.167 0.000 2.334 36 V HA 0.409 4.529 4.120 0.000 0.000 0.267 36 V C 0.141 176.269 176.094 0.057 0.000 1.040 36 V CA -0.265 62.081 62.300 0.077 0.000 0.866 36 V CB 0.299 32.127 31.823 0.009 0.000 1.019 36 V HN 0.591 nan 8.190 nan 0.000 0.468 37 I N 2.971 123.572 120.570 0.052 0.000 2.994 37 I HA 0.746 4.916 4.170 0.000 0.000 0.306 37 I C -2.942 173.197 176.117 0.038 0.000 1.195 37 I CA -2.745 58.587 61.300 0.053 0.000 1.001 37 I CB 2.474 40.517 38.000 0.071 0.000 1.244 37 I HN 0.276 nan 8.210 nan 0.000 0.437 38 P HA 0.354 nan 4.420 nan 0.000 0.272 38 P C -0.284 177.030 177.300 0.024 0.000 1.223 38 P CA -0.229 62.884 63.100 0.022 0.000 0.784 38 P CB 1.325 33.036 31.700 0.019 0.000 0.923 39 V N 0.459 120.381 119.914 0.014 0.000 6.972 39 V HA 0.358 4.478 4.120 0.000 0.000 0.271 39 V C 0.407 176.511 176.094 0.016 0.000 1.690 39 V CA -0.436 61.876 62.300 0.020 0.000 0.593 39 V CB -0.600 31.226 31.823 0.005 0.000 1.625 39 V HN 0.362 nan 8.190 nan 0.000 0.356 40 L N -0.197 121.036 121.223 0.018 0.000 2.492 40 L HA 1.048 5.388 4.340 0.000 0.000 0.263 40 L C 0.498 177.422 176.870 0.089 0.000 1.062 40 L CA 0.191 55.065 54.840 0.056 0.000 0.817 40 L CB -0.162 41.935 42.059 0.064 0.000 1.441 40 L HN 1.164 nan 8.230 nan 0.000 0.493 41 G N -2.015 106.895 108.800 0.183 0.000 2.741 41 G HA2 0.404 4.364 3.960 0.000 0.000 0.222 41 G HA3 0.404 4.364 3.960 0.000 0.000 0.222 41 G C 0.267 175.149 174.900 -0.030 0.000 1.364 41 G CA -0.212 44.956 45.100 0.113 0.000 0.866 41 G HN 2.626 nan 8.290 nan 0.000 0.555 42 G N -1.801 106.944 108.800 -0.092 0.000 2.796 42 G HA2 0.171 4.131 3.960 0.000 0.000 0.226 42 G HA3 0.171 4.131 3.960 0.000 0.000 0.226 42 G C -0.053 174.742 174.900 -0.176 0.000 1.381 42 G CA 0.170 45.199 45.100 -0.120 0.000 0.867 42 G HN 1.750 nan 8.290 nan 0.000 0.552 43 I N 1.097 121.511 120.570 -0.259 0.000 2.301 43 I HA 0.348 4.518 4.170 0.000 0.000 0.292 43 I C 0.681 176.432 176.117 -0.609 0.000 1.046 43 I CA -0.100 60.936 61.300 -0.440 0.000 1.282 43 I CB 1.421 39.064 38.000 -0.595 0.000 1.409 43 I HN 0.420 nan 8.210 nan 0.000 0.484 44 T N 6.361 120.661 114.554 -0.423 0.000 2.738 44 T HA 0.209 4.559 4.350 0.000 0.000 0.298 44 T C 0.731 175.242 174.700 -0.315 0.000 0.962 44 T CA -0.125 61.780 62.100 -0.324 0.000 0.972 44 T CB 0.279 69.017 68.868 -0.218 0.000 0.928 44 T HN 0.321 nan 8.240 nan 0.000 0.474 45 Y N 2.159 122.415 120.300 -0.074 0.000 2.337 45 Y HA -0.000 4.550 4.550 0.000 0.000 0.293 45 Y C 2.205 178.074 175.900 -0.051 0.000 1.123 45 Y CA 0.462 58.531 58.100 -0.052 0.000 1.201 45 Y CB 0.101 38.540 38.460 -0.035 0.000 1.011 45 Y HN 0.576 nan 8.280 nan 0.000 0.545 46 N N -0.694 118.036 118.700 0.050 0.000 2.235 46 N HA 0.133 4.873 4.740 0.000 0.000 0.231 46 N C -1.058 174.361 175.510 -0.152 0.000 1.177 46 N CA 0.196 53.255 53.050 0.015 0.000 0.874 46 N CB 0.130 38.665 38.487 0.079 0.000 1.097 46 N HN -0.007 nan 8.380 nan 0.000 0.518 47 V N 1.023 120.784 119.914 -0.255 0.000 2.577 47 V HA 0.481 4.601 4.120 0.000 0.000 0.303 47 V C -0.461 175.534 176.094 -0.164 0.000 1.042 47 V CA -0.847 61.214 62.300 -0.398 0.000 0.872 47 V CB 1.836 33.190 31.823 -0.781 0.000 0.998 47 V HN 0.395 nan 8.190 nan 0.000 0.423 48 K N 2.655 123.029 120.400 -0.042 0.000 2.509 48 K HA 0.783 5.103 4.320 0.000 0.000 0.266 48 K C -1.033 175.594 176.600 0.044 0.000 0.987 48 K CA -0.909 55.396 56.287 0.029 0.000 0.868 48 K CB 2.413 34.972 32.500 0.098 0.000 1.421 48 K HN 0.328 nan 8.250 nan 0.000 0.444 49 V N 1.373 121.309 119.914 0.036 0.000 2.694 49 V HA 0.264 4.384 4.120 0.000 0.000 0.306 49 V C 1.097 177.195 176.094 0.008 0.000 1.054 49 V CA 2.519 64.827 62.300 0.012 0.000 1.161 49 V CB -0.071 31.745 31.823 -0.012 0.000 0.916 49 V HN 1.134 nan 8.190 nan 0.000 0.490 50 G N 4.502 113.315 108.800 0.023 0.000 2.279 50 G HA2 -0.195 3.765 3.960 0.000 0.000 0.223 50 G HA3 -0.195 3.765 3.960 0.000 0.000 0.223 50 G C 0.049 174.991 174.900 0.070 0.000 1.015 50 G CA 0.184 45.300 45.100 0.025 0.000 0.621 50 G HN 0.762 nan 8.290 nan 0.000 0.506 51 D N 0.890 121.361 120.400 0.118 0.000 2.360 51 D HA 0.483 5.123 4.640 0.000 0.000 0.242 51 D C 0.841 177.268 176.300 0.212 0.000 1.184 51 D CA 0.547 54.671 54.000 0.206 0.000 0.930 51 D CB 1.116 42.124 40.800 0.348 0.000 1.161 51 D HN 0.224 nan 8.370 nan 0.000 0.447 52 S N -0.326 115.506 115.700 0.219 0.000 2.558 52 S HA 0.158 4.628 4.470 0.000 0.000 0.288 52 S C 1.075 175.852 174.600 0.296 0.000 1.318 52 S CA -0.097 58.217 58.200 0.189 0.000 1.056 52 S CB 0.628 63.870 63.200 0.069 0.000 0.853 52 S HN 0.428 nan 8.310 nan 0.000 0.505 53 A N 4.571 127.500 122.820 0.182 0.000 2.119 53 A HA 0.190 4.510 4.320 0.000 0.000 0.217 53 A C 0.142 177.669 177.584 -0.095 0.000 1.153 53 A CA 0.779 52.842 52.037 0.044 0.000 0.692 53 A CB -0.234 18.688 19.000 -0.129 0.000 0.799 53 A HN 0.805 nan 8.150 nan 0.000 0.458 54 Y N -2.365 117.985 120.300 0.085 0.000 2.567 54 Y HA 0.510 5.060 4.550 0.000 0.000 0.333 54 Y C 1.463 177.264 175.900 -0.164 0.000 1.106 54 Y CA -0.127 57.976 58.100 0.006 0.000 1.157 54 Y CB 1.462 39.907 38.460 -0.024 0.000 1.277 54 Y HN 0.245 nan 8.280 nan 0.000 0.490 55 G N -0.530 108.279 108.800 0.015 0.000 2.176 55 G HA2 -0.275 3.685 3.960 0.000 0.000 0.253 55 G HA3 -0.275 3.685 3.960 0.000 0.000 0.253 55 G C -0.520 174.212 174.900 -0.279 0.000 0.979 55 G CA -0.438 44.561 45.100 -0.168 0.000 0.641 55 G HN 0.558 nan 8.290 nan 0.000 0.530 56 W N 0.500 121.823 121.300 0.039 0.000 2.261 56 W HA 0.653 5.313 4.660 0.000 0.000 0.323 56 W C 0.787 177.323 176.519 0.028 0.000 1.243 56 W CA -0.395 56.967 57.345 0.028 0.000 1.210 56 W CB 1.088 30.557 29.460 0.015 0.000 1.149 56 W HN 0.451 nan 8.180 nan 0.000 0.562 57 A N 3.324 126.310 122.820 0.276 0.000 3.030 57 A HA 0.554 4.874 4.320 0.000 0.000 0.273 57 A C 0.362 178.047 177.584 0.168 0.000 1.841 57 A CA 0.467 52.609 52.037 0.176 0.000 1.479 57 A CB -1.093 17.988 19.000 0.135 0.000 1.048 57 A HN 0.767 nan 8.150 nan 0.000 0.612 58 G N -0.178 108.720 108.800 0.162 0.000 2.601 58 G HA2 0.472 4.432 3.960 0.000 0.000 0.291 58 G HA3 0.472 4.432 3.960 0.000 0.000 0.291 58 G C -2.034 172.920 174.900 0.090 0.000 1.456 58 G CA -0.538 44.631 45.100 0.114 0.000 0.804 58 G HN 0.352 nan 8.290 nan 0.000 0.499 59 D N -1.553 118.887 120.400 0.066 0.000 2.498 59 D HA 0.537 5.177 4.640 0.000 0.000 0.247 59 D C 0.351 176.702 176.300 0.085 0.000 1.070 59 D CA -0.376 53.660 54.000 0.061 0.000 0.842 59 D CB 0.809 41.664 40.800 0.091 0.000 1.361 59 D HN 0.669 nan 8.370 nan 0.000 0.484 60 H N 0.646 119.667 119.070 -0.082 0.000 2.776 60 H HA -0.156 4.400 4.556 0.000 0.000 0.300 60 H C -0.399 174.819 175.328 -0.183 0.000 1.161 60 H CA 0.584 56.492 56.048 -0.234 0.000 1.147 60 H CB -1.268 28.350 29.762 -0.240 0.000 1.366 60 H HN 0.079 nan 8.280 nan 0.000 0.397 61 V N 0.728 120.628 119.914 -0.023 0.000 2.572 61 V HA 0.015 4.135 4.120 0.000 0.000 0.291 61 V C 0.982 177.043 176.094 -0.055 0.000 1.039 61 V CA 0.330 62.594 62.300 -0.060 0.000 1.055 61 V CB 1.179 32.913 31.823 -0.148 0.000 0.969 61 V HN 0.326 nan 8.190 nan 0.000 0.482 62 E N 6.895 127.073 120.200 -0.036 0.000 2.109 62 E HA 0.313 4.663 4.350 0.000 0.000 0.278 62 E C -2.400 174.165 176.600 -0.058 0.000 0.954 62 E CA -1.854 54.547 56.400 0.003 0.000 0.779 62 E CB 1.396 31.143 29.700 0.079 0.000 1.093 62 E HN 0.527 nan 8.360 nan 0.000 0.401 63 P HA -0.005 nan 4.420 nan 0.000 0.269 63 P C 0.722 177.981 177.300 -0.069 0.000 1.209 63 P CA 0.488 63.536 63.100 -0.085 0.000 0.776 63 P CB 0.964 32.639 31.700 -0.042 0.000 0.876 64 G N 1.873 110.619 108.800 -0.090 0.000 2.556 64 G HA2 -0.224 3.736 3.960 0.000 0.000 0.283 64 G HA3 -0.224 3.736 3.960 0.000 0.000 0.283 64 G C -0.768 174.071 174.900 -0.101 0.000 1.177 64 G CA 0.071 45.120 45.100 -0.086 0.000 0.978 64 G HN 0.583 nan 8.290 nan 0.000 0.554 65 V N 1.174 121.056 119.914 -0.053 0.000 2.370 65 V HA 0.595 4.715 4.120 0.000 0.000 0.283 65 V C 0.382 176.450 176.094 -0.042 0.000 1.023 65 V CA 0.026 62.306 62.300 -0.033 0.000 0.857 65 V CB 1.441 33.338 31.823 0.124 0.000 0.985 65 V HN 0.834 nan 8.190 nan 0.000 0.443 66 S N 4.004 119.649 115.700 -0.092 0.000 2.513 66 S HA 0.558 5.028 4.470 0.000 0.000 0.276 66 S C -0.223 174.248 174.600 -0.214 0.000 1.254 66 S CA -0.453 57.660 58.200 -0.144 0.000 1.053 66 S CB 1.417 64.496 63.200 -0.202 0.000 0.958 66 S HN 0.476 nan 8.310 nan 0.000 0.491 67 V N 5.601 125.417 119.914 -0.162 0.000 2.409 67 V HA 0.484 4.604 4.120 0.000 0.000 0.291 67 V C 0.083 176.108 176.094 -0.114 0.000 1.020 67 V CA -0.656 61.577 62.300 -0.113 0.000 0.848 67 V CB 1.122 32.937 31.823 -0.013 0.000 0.990 67 V HN 0.952 nan 8.190 nan 0.000 0.430 68 M N 3.739 123.267 119.600 -0.119 0.000 2.762 68 M HA 0.970 5.450 4.480 0.000 0.000 0.306 68 M C 0.020 176.328 176.300 0.012 0.000 1.223 68 M CA -0.604 54.691 55.300 -0.007 0.000 0.896 68 M CB 1.840 34.439 32.600 -0.002 0.000 1.684 68 M HN 0.518 nan 8.290 nan 0.000 0.491 69 A N 1.052 123.894 122.820 0.037 0.000 2.425 69 A HA 0.329 4.649 4.320 0.000 0.000 0.242 69 A C 0.800 178.393 177.584 0.014 0.000 1.077 69 A CA -0.461 51.592 52.037 0.026 0.000 0.781 69 A CB 0.211 19.229 19.000 0.029 0.000 1.020 69 A HN 1.017 nan 8.150 nan 0.000 0.494 70 R N 0.036 120.542 120.500 0.010 0.000 2.148 70 R HA -0.044 4.296 4.340 0.000 0.000 0.227 70 R C 0.497 176.801 176.300 0.006 0.000 1.103 70 R CA 1.642 57.746 56.100 0.005 0.000 0.983 70 R CB -0.192 30.111 30.300 0.005 0.000 0.874 70 R HN 0.843 nan 8.270 nan 0.000 0.451 71 R N -1.767 118.738 120.500 0.009 0.000 2.712 71 R HA 0.212 4.552 4.340 0.000 0.000 0.272 71 R C -0.338 175.968 176.300 0.009 0.000 1.032 71 R CA -0.891 55.214 56.100 0.008 0.000 0.874 71 R CB 0.708 31.011 30.300 0.005 0.000 1.256 71 R HN -0.288 nan 8.270 nan 0.000 0.468 72 K N 0.624 121.028 120.400 0.007 0.000 2.103 72 K HA -0.183 4.137 4.320 0.000 0.000 0.207 72 K C 0.721 177.325 176.600 0.008 0.000 1.048 72 K CA 2.371 58.662 56.287 0.006 0.000 0.930 72 K CB 0.016 32.517 32.500 0.002 0.000 0.716 72 K HN 0.602 nan 8.250 nan 0.000 0.444 73 E N 0.410 120.615 120.200 0.007 0.000 2.333 73 E HA -0.137 4.213 4.350 0.000 0.000 0.198 73 E C 0.775 177.382 176.600 0.011 0.000 1.007 73 E CA 1.000 57.405 56.400 0.008 0.000 0.845 73 E CB 0.165 29.870 29.700 0.007 0.000 0.766 73 E HN 0.419 nan 8.360 nan 0.000 0.507 74 E N -0.095 120.113 120.200 0.013 0.000 2.498 74 E HA 0.043 4.393 4.350 0.000 0.000 0.203 74 E C 1.010 177.623 176.600 0.022 0.000 1.013 74 E CA -0.111 56.300 56.400 0.017 0.000 0.927 74 E CB 0.350 30.060 29.700 0.017 0.000 1.012 74 E HN 0.302 nan 8.360 nan 0.000 0.482 75 E N 1.001 121.213 120.200 0.020 0.000 2.028 75 E HA -0.158 4.192 4.350 0.000 0.000 0.191 75 E C 1.958 178.573 176.600 0.025 0.000 0.988 75 E CA 0.879 57.294 56.400 0.024 0.000 0.799 75 E CB 0.024 29.735 29.700 0.017 0.000 0.755 75 E HN 0.252 nan 8.360 nan 0.000 0.447 76 I N 1.600 122.182 120.570 0.019 0.000 2.127 76 I HA -0.226 3.944 4.170 0.000 0.000 0.241 76 I C -0.629 175.503 176.117 0.025 0.000 1.075 76 I CA 1.164 62.475 61.300 0.020 0.000 1.334 76 I CB -1.352 36.657 38.000 0.016 0.000 1.040 76 I HN 0.145 nan 8.210 nan 0.000 0.405 77 P HA -0.186 nan 4.420 nan 0.000 0.216 77 P C 1.938 179.259 177.300 0.036 0.000 1.153 77 P CA 1.316 64.433 63.100 0.029 0.000 0.848 77 P CB -0.122 31.594 31.700 0.027 0.000 0.787 78 L N -0.783 120.462 121.223 0.037 0.000 1.990 78 L HA -0.157 4.183 4.340 0.000 0.000 0.213 78 L C 2.352 179.252 176.870 0.050 0.000 1.072 78 L CA 2.316 57.183 54.840 0.045 0.000 0.755 78 L CB -1.338 40.749 42.059 0.046 0.000 0.889 78 L HN -0.164 nan 8.230 nan 0.000 0.432 79 M N -1.519 118.110 119.600 0.048 0.000 2.349 79 M HA -0.047 4.433 4.480 0.000 0.000 0.266 79 M C 2.064 178.391 176.300 0.046 0.000 1.076 79 M CA 1.495 56.827 55.300 0.052 0.000 1.126 79 M CB -1.422 31.206 32.600 0.046 0.000 1.392 79 M HN 0.305 nan 8.290 nan 0.000 0.440 80 T N 0.730 115.306 114.554 0.037 0.000 2.852 80 T HA 0.115 4.465 4.350 0.000 0.000 0.256 80 T C 1.999 176.716 174.700 0.029 0.000 1.038 80 T CA 0.764 62.881 62.100 0.029 0.000 1.141 80 T CB -0.027 68.855 68.868 0.024 0.000 0.869 80 T HN 0.266 nan 8.240 nan 0.000 0.439 81 L N 0.978 122.223 121.223 0.036 0.000 2.341 81 L HA 0.150 4.490 4.340 0.000 0.000 0.214 81 L C 0.840 177.740 176.870 0.051 0.000 1.115 81 L CA 0.177 55.042 54.840 0.042 0.000 0.820 81 L CB -0.212 41.877 42.059 0.050 0.000 0.944 81 L HN 0.065 nan 8.230 nan 0.000 0.452 82 S N -0.282 115.451 115.700 0.055 0.000 2.510 82 S HA 0.187 4.657 4.470 0.000 0.000 0.279 82 S C -0.148 174.485 174.600 0.055 0.000 1.284 82 S CA -0.509 57.730 58.200 0.065 0.000 1.059 82 S CB 0.558 63.799 63.200 0.067 0.000 0.901 82 S HN 0.188 nan 8.310 nan 0.000 0.491 83 C N 3.616 122.951 119.300 0.058 0.000 2.493 83 C HA 0.516 4.976 4.460 0.000 0.000 0.326 83 C C 0.589 175.616 174.990 0.062 0.000 1.200 83 C CA -1.111 57.929 59.018 0.036 0.000 1.739 83 C CB 0.344 28.077 27.740 -0.011 0.000 2.300 83 C HN 0.777 nan 8.230 nan 0.000 0.500 84 I N 2.617 123.222 120.570 0.058 0.000 2.683 84 I HA 0.334 4.504 4.170 0.000 0.000 0.286 84 I C 1.413 177.579 176.117 0.082 0.000 1.175 84 I CA 1.899 63.251 61.300 0.086 0.000 1.429 84 I CB 0.056 38.102 38.000 0.077 0.000 1.371 84 I HN 1.106 nan 8.210 nan 0.000 0.569 85 G N 4.447 113.323 108.800 0.128 0.000 2.258 85 G HA2 -0.265 3.695 3.960 0.000 0.000 0.233 85 G HA3 -0.265 3.695 3.960 0.000 0.000 0.233 85 G C 0.269 175.248 174.900 0.132 0.000 1.006 85 G CA -0.252 44.896 45.100 0.079 0.000 0.620 85 G HN 0.668 nan 8.290 nan 0.000 0.511 86 N N 1.335 120.129 118.700 0.156 0.000 2.441 86 N HA 0.347 5.087 4.740 0.000 0.000 0.251 86 N C 0.176 175.798 175.510 0.186 0.000 1.242 86 N CA 0.216 53.376 53.050 0.182 0.000 0.898 86 N CB 0.532 39.118 38.487 0.164 0.000 1.100 86 N HN 0.546 nan 8.380 nan 0.000 0.443 87 E N 1.339 121.641 120.200 0.170 0.000 2.373 87 E HA 0.180 4.530 4.350 0.000 0.000 0.267 87 E C -1.246 175.422 176.600 0.113 0.000 1.032 87 E CA -0.420 56.069 56.400 0.148 0.000 0.889 87 E CB 0.688 30.459 29.700 0.118 0.000 0.984 87 E HN 0.141 nan 8.360 nan 0.000 0.425 88 V N 5.586 125.558 119.914 0.096 0.000 2.638 88 V HA 0.418 4.538 4.120 0.000 0.000 0.306 88 V C -0.588 175.606 176.094 0.165 0.000 1.052 88 V CA -0.760 61.593 62.300 0.088 0.000 0.885 88 V CB 1.535 33.350 31.823 -0.014 0.000 0.999 88 V HN 0.556 nan 8.190 nan 0.000 0.424 89 I N 3.865 124.535 120.570 0.167 0.000 2.509 89 I HA 0.511 4.681 4.170 0.000 0.000 0.293 89 I C -0.195 176.004 176.117 0.137 0.000 1.020 89 I CA -0.724 60.675 61.300 0.165 0.000 1.088 89 I CB 2.129 40.186 38.000 0.094 0.000 1.267 89 I HN 0.293 nan 8.210 nan 0.000 0.430 90 V N 6.161 126.127 119.914 0.087 0.000 2.498 90 V HA 0.245 4.366 4.120 0.000 0.000 0.279 90 V C 0.743 176.830 176.094 -0.012 0.000 1.048 90 V CA -0.157 62.134 62.300 -0.016 0.000 0.967 90 V CB 1.279 33.001 31.823 -0.169 0.000 0.988 90 V HN 0.697 nan 8.190 nan 0.000 0.473 91 M N 3.231 122.824 119.600 -0.013 0.000 2.300 91 M HA 0.244 4.724 4.480 0.000 0.000 0.313 91 M C 0.352 176.641 176.300 -0.018 0.000 0.988 91 M CA 0.240 55.536 55.300 -0.007 0.000 1.012 91 M CB 0.457 33.060 32.600 0.006 0.000 1.586 91 M HN 0.829 nan 8.290 nan 0.000 0.562 92 S N -1.254 114.426 115.700 -0.033 0.000 2.625 92 S HA 0.862 5.332 4.470 0.000 0.000 0.271 92 S C 0.040 174.610 174.600 -0.050 0.000 1.161 92 S CA 0.046 58.225 58.200 -0.034 0.000 0.820 92 S CB 1.974 65.158 63.200 -0.027 0.000 1.137 92 S HN 0.626 nan 8.310 nan 0.000 0.470 93 G N 1.245 110.018 108.800 -0.044 0.000 2.698 93 G HA2 -0.105 3.855 3.960 0.000 0.000 0.225 93 G HA3 -0.105 3.855 3.960 0.000 0.000 0.225 93 G C -0.270 174.598 174.900 -0.054 0.000 1.345 93 G CA 0.208 45.278 45.100 -0.050 0.000 0.871 93 G HN 0.783 nan 8.290 nan 0.000 0.540 94 D N 0.215 120.581 120.400 -0.056 0.000 2.350 94 D HA 0.172 4.812 4.640 0.000 0.000 0.216 94 D C 2.175 178.434 176.300 -0.068 0.000 0.968 94 D CA 1.518 55.486 54.000 -0.053 0.000 0.894 94 D CB -0.159 40.614 40.800 -0.045 0.000 0.909 94 D HN 0.964 nan 8.370 nan 0.000 0.520 95 A N 0.379 123.140 122.820 -0.099 0.000 2.423 95 A HA 0.057 4.377 4.320 0.000 0.000 0.246 95 A C 0.916 178.433 177.584 -0.112 0.000 1.278 95 A CA -0.411 51.551 52.037 -0.125 0.000 0.903 95 A CB -0.218 18.654 19.000 -0.213 0.000 0.997 95 A HN -0.017 nan 8.150 nan 0.000 0.510 96 K N 0.293 120.645 120.400 -0.079 0.000 2.530 96 K HA 0.194 4.514 4.320 0.000 0.000 0.280 96 K C 1.264 177.844 176.600 -0.035 0.000 1.004 96 K CA 1.354 57.608 56.287 -0.054 0.000 1.071 96 K CB -0.192 32.286 32.500 -0.037 0.000 0.876 96 K HN 0.861 nan 8.250 nan 0.000 0.487 97 G N 2.172 110.962 108.800 -0.018 0.000 2.241 97 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 97 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 97 G C -0.032 174.881 174.900 0.022 0.000 0.998 97 G CA 0.199 45.303 45.100 0.006 0.000 0.621 97 G HN 0.662 nan 8.290 nan 0.000 0.519 98 S N 0.964 116.662 115.700 -0.004 0.000 2.572 98 S HA 0.585 5.055 4.470 0.000 0.000 0.279 98 S C 0.587 175.283 174.600 0.160 0.000 1.341 98 S CA 0.038 58.258 58.200 0.033 0.000 1.043 98 S CB 0.932 64.089 63.200 -0.072 0.000 0.887 98 S HN 0.569 nan 8.310 nan 0.000 0.516 99 R N 0.505 121.147 120.500 0.238 0.000 2.670 99 R HA 0.728 5.068 4.340 0.000 0.000 0.289 99 R C 0.292 176.769 176.300 0.294 0.000 0.965 99 R CA -0.701 55.564 56.100 0.275 0.000 0.899 99 R CB 2.047 32.451 30.300 0.173 0.000 1.173 99 R HN 0.736 nan 8.270 nan 0.000 0.456 100 G N 1.220 110.059 108.800 0.064 0.000 2.911 100 G HA2 0.699 4.659 3.960 0.000 0.000 0.299 100 G HA3 0.699 4.659 3.960 0.000 0.000 0.299 100 G C -1.574 173.237 174.900 -0.148 0.000 1.283 100 G CA -0.660 44.217 45.100 -0.372 0.000 0.805 100 G HN 0.458 nan 8.290 nan 0.000 0.548 101 F N -1.859 117.936 119.950 -0.258 0.000 2.645 101 F HA 0.725 5.252 4.527 0.000 0.000 0.310 101 F C -0.686 175.049 175.800 -0.108 0.000 1.102 101 F CA -1.554 56.377 58.000 -0.115 0.000 0.952 101 F CB 1.348 40.337 39.000 -0.017 0.000 1.326 101 F HN 0.366 nan 8.300 nan 0.000 0.456 102 V N 1.796 121.823 119.914 0.188 0.000 2.470 102 V HA 0.183 4.303 4.120 0.000 0.000 0.276 102 V C 1.003 177.217 176.094 0.200 0.000 1.040 102 V CA 0.710 63.074 62.300 0.106 0.000 1.008 102 V CB 0.794 32.682 31.823 0.108 0.000 0.990 102 V HN 1.092 nan 8.190 nan 0.000 0.477 103 T N 1.118 115.736 114.554 0.106 0.000 3.037 103 T HA 0.475 4.825 4.350 0.000 0.000 0.252 103 T C 0.728 175.485 174.700 0.096 0.000 1.073 103 T CA 0.501 62.679 62.100 0.131 0.000 1.091 103 T CB 0.547 69.454 68.868 0.065 0.000 0.935 103 T HN 1.073 nan 8.240 nan 0.000 0.488 104 G N 0.684 109.534 108.800 0.083 0.000 2.340 104 G HA2 0.520 4.480 3.960 0.000 0.000 0.299 104 G HA3 0.520 4.480 3.960 0.000 0.000 0.299 104 G C -2.285 172.678 174.900 0.105 0.000 1.291 104 G CA -0.724 44.428 45.100 0.086 0.000 0.841 104 G HN 0.588 nan 8.290 nan 0.000 0.500 105 K N -0.871 119.608 120.400 0.131 0.000 2.568 105 K HA 0.608 4.928 4.320 0.000 0.000 0.273 105 K C -1.995 174.752 176.600 0.246 0.000 0.951 105 K CA -1.010 55.379 56.287 0.169 0.000 0.854 105 K CB 2.232 34.810 32.500 0.129 0.000 1.424 105 K HN 0.759 nan 8.250 nan 0.000 0.427 106 H N 0.796 119.946 119.070 0.133 0.000 2.906 106 H HA 0.341 4.897 4.556 0.000 0.000 0.324 106 H C -0.445 174.923 175.328 0.066 0.000 0.973 106 H CA -0.801 55.332 56.048 0.141 0.000 1.321 106 H CB 1.546 31.385 29.762 0.129 0.000 1.535 106 H HN 0.912 nan 8.280 nan 0.000 0.518 107 G N 1.937 110.849 108.800 0.186 0.000 2.606 107 G HA2 0.410 4.370 3.960 0.000 0.000 0.252 107 G HA3 0.410 4.370 3.960 0.000 0.000 0.252 107 G C 0.736 175.525 174.900 -0.184 0.000 1.206 107 G CA 0.427 45.531 45.100 0.007 0.000 0.861 107 G HN 1.040 nan 8.290 nan 0.000 0.561 108 G N -0.840 107.866 108.800 -0.157 0.000 4.492 108 G HA2 -0.227 3.733 3.960 0.000 0.000 0.265 108 G HA3 -0.227 3.733 3.960 0.000 0.000 0.265 108 G C 1.593 176.343 174.900 -0.250 0.000 1.702 108 G CA 1.331 46.315 45.100 -0.194 0.000 1.266 108 G HN 1.918 nan 8.290 nan 0.000 0.643 109 V N -1.104 118.551 119.914 -0.431 0.000 2.759 109 V HA 0.158 4.278 4.120 0.000 0.000 0.256 109 V C 1.039 176.928 176.094 -0.342 0.000 1.080 109 V CA 1.830 63.858 62.300 -0.454 0.000 1.101 109 V CB -1.010 30.339 31.823 -0.790 0.000 0.698 109 V HN 1.333 nan 8.190 nan 0.000 0.477 110 N N 0.950 119.477 118.700 -0.288 0.000 2.663 110 N HA -0.178 4.562 4.740 0.000 0.000 0.263 110 N C -0.346 175.238 175.510 0.123 0.000 1.109 110 N CA 1.077 54.089 53.050 -0.065 0.000 0.701 110 N CB -2.083 36.394 38.487 -0.016 0.000 0.879 110 N HN 0.907 nan 8.380 nan 0.000 0.550 111 H N -1.253 117.817 119.070 0.000 0.000 2.492 111 H HA 0.594 5.150 4.556 0.000 0.000 0.345 111 H C 0.000 175.369 175.328 0.068 0.000 1.136 111 H CA -1.110 54.958 56.048 0.033 0.000 1.202 111 H CB 1.699 31.487 29.762 0.044 0.000 1.524 111 H HN -0.064 nan 8.280 nan 0.000 0.506 112 V N 4.631 124.645 119.914 0.166 0.000 2.472 112 V HA 0.248 4.368 4.120 0.000 0.000 0.290 112 V C -0.122 176.020 176.094 0.080 0.000 1.037 112 V CA -0.644 61.724 62.300 0.113 0.000 0.908 112 V CB 1.516 33.386 31.823 0.078 0.000 0.985 112 V HN 0.470 nan 8.190 nan 0.000 0.454 113 L N 4.899 126.165 121.223 0.071 0.000 2.346 113 L HA 0.775 5.115 4.340 0.000 0.000 0.276 113 L C -0.888 175.965 176.870 -0.028 0.000 1.006 113 L CA -0.775 54.086 54.840 0.034 0.000 0.817 113 L CB 1.977 44.075 42.059 0.064 0.000 1.272 113 L HN 0.323 nan 8.230 nan 0.000 0.421 114 V N 0.785 120.641 119.914 -0.097 0.000 2.638 114 V HA 0.268 4.388 4.120 0.000 0.000 0.306 114 V C -0.952 174.908 176.094 -0.390 0.000 1.052 114 V CA -0.685 61.453 62.300 -0.270 0.000 0.885 114 V CB 1.987 33.617 31.823 -0.321 0.000 0.999 114 V HN 0.715 nan 8.190 nan 0.000 0.424 115 H N 4.122 122.754 119.070 -0.730 0.000 2.552 115 H HA 0.669 5.225 4.556 0.000 0.000 0.311 115 H C -1.245 173.515 175.328 -0.947 0.000 1.071 115 H CA -0.185 55.412 56.048 -0.752 0.000 1.307 115 H CB 0.626 29.837 29.762 -0.918 0.000 1.416 115 H HN 0.424 nan 8.280 nan 0.000 0.464 116 F N 1.838 121.310 119.950 -0.798 0.000 2.557 116 F HA 0.286 4.813 4.527 0.000 0.000 0.336 116 F C 0.575 175.909 175.800 -0.777 0.000 1.058 116 F CA -1.092 56.544 58.000 -0.607 0.000 0.988 116 F CB 0.924 39.740 39.000 -0.307 0.000 1.275 116 F HN 0.463 nan 8.300 nan 0.000 0.488 117 E N 0.861 120.982 120.200 -0.132 0.000 2.398 117 E HA -0.039 4.311 4.350 0.000 0.000 0.263 117 E C 1.029 177.611 176.600 -0.030 0.000 1.046 117 E CA 0.169 56.542 56.400 -0.044 0.000 0.908 117 E CB 0.705 30.445 29.700 0.068 0.000 0.963 117 E HN 0.732 nan 8.360 nan 0.000 0.431 118 E N 2.106 122.309 120.200 0.005 0.000 2.114 118 E HA -0.282 4.068 4.350 0.000 0.000 0.199 118 E C 0.855 177.469 176.600 0.024 0.000 1.008 118 E CA 1.870 58.285 56.400 0.024 0.000 0.810 118 E CB 0.245 29.978 29.700 0.054 0.000 0.739 118 E HN 0.402 nan 8.360 nan 0.000 0.456 119 E N -0.187 120.025 120.200 0.021 0.000 2.204 119 E HA -0.153 4.197 4.350 0.000 0.000 0.195 119 E C 2.025 178.621 176.600 -0.008 0.000 0.990 119 E CA 1.040 57.447 56.400 0.012 0.000 0.821 119 E CB -0.122 29.587 29.700 0.014 0.000 0.750 119 E HN 0.146 nan 8.360 nan 0.000 0.477 120 V N 0.907 120.806 119.914 -0.024 0.000 2.427 120 V HA -0.200 3.920 4.120 0.000 0.000 0.248 120 V C 2.107 178.143 176.094 -0.097 0.000 1.051 120 V CA 1.274 63.523 62.300 -0.085 0.000 1.048 120 V CB -0.441 31.303 31.823 -0.131 0.000 0.666 120 V HN 0.284 nan 8.190 nan 0.000 0.456 121 L N 0.545 121.746 121.223 -0.038 0.000 2.083 121 L HA -0.099 4.242 4.340 0.000 0.000 0.209 121 L C 2.537 179.464 176.870 0.096 0.000 1.083 121 L CA 1.756 56.597 54.840 0.002 0.000 0.752 121 L CB -1.076 41.025 42.059 0.070 0.000 0.899 121 L HN 0.486 nan 8.230 nan 0.000 0.433 122 G N -0.248 108.602 108.800 0.084 0.000 2.598 122 G HA2 -0.152 3.808 3.960 0.000 0.000 0.215 122 G HA3 -0.152 3.808 3.960 0.000 0.000 0.215 122 G C 1.591 176.504 174.900 0.020 0.000 1.131 122 G CA 0.171 45.310 45.100 0.065 0.000 0.785 122 G HN 0.359 nan 8.290 nan 0.000 0.539 123 K N -0.577 119.814 120.400 -0.015 0.000 2.361 123 K HA 0.287 4.607 4.320 0.000 0.000 0.194 123 K C 0.564 177.127 176.600 -0.061 0.000 1.032 123 K CA -0.275 55.987 56.287 -0.042 0.000 1.048 123 K CB 0.354 32.815 32.500 -0.065 0.000 0.842 123 K HN 0.223 nan 8.250 nan 0.000 0.526 124 L N 1.203 122.382 121.223 -0.073 0.000 2.453 124 L HA 0.254 4.594 4.340 0.000 0.000 0.261 124 L C -0.199 176.641 176.870 -0.050 0.000 1.179 124 L CA -0.532 54.242 54.840 -0.109 0.000 0.813 124 L CB 0.600 42.552 42.059 -0.178 0.000 1.110 124 L HN 0.041 nan 8.230 nan 0.000 0.466 125 M N 1.291 120.852 119.600 -0.064 0.000 2.446 125 M HA 0.391 4.871 4.480 0.000 0.000 0.294 125 M C -1.087 175.183 176.300 -0.051 0.000 1.158 125 M CA -0.562 54.715 55.300 -0.038 0.000 0.899 125 M CB 1.908 34.488 32.600 -0.032 0.000 1.687 125 M HN 0.102 nan 8.290 nan 0.000 0.455 126 V N 5.000 124.889 119.914 -0.040 0.000 2.617 126 V HA 0.409 4.529 4.120 0.000 0.000 0.304 126 V C 1.276 177.345 176.094 -0.042 0.000 1.040 126 V CA 1.887 64.159 62.300 -0.048 0.000 1.149 126 V CB 0.116 31.916 31.823 -0.038 0.000 0.914 126 V HN 1.175 nan 8.190 nan 0.000 0.487 127 G N 3.829 112.601 108.800 -0.046 0.000 2.254 127 G HA2 -0.181 3.779 3.960 0.000 0.000 0.225 127 G HA3 -0.181 3.779 3.960 0.000 0.000 0.225 127 G C -0.035 174.842 174.900 -0.038 0.000 1.003 127 G CA -0.051 45.027 45.100 -0.037 0.000 0.622 127 G HN 0.668 nan 8.290 nan 0.000 0.507 128 D N 1.956 122.327 120.400 -0.048 0.000 2.472 128 D HA 0.346 4.986 4.640 0.000 0.000 0.237 128 D C 0.863 177.139 176.300 -0.040 0.000 1.141 128 D CA 0.551 54.520 54.000 -0.052 0.000 0.875 128 D CB 0.595 41.347 40.800 -0.079 0.000 1.192 128 D HN 0.449 nan 8.370 nan 0.000 0.450 129 K N 1.790 122.172 120.400 -0.030 0.000 2.270 129 K HA 0.371 4.691 4.320 0.000 0.000 0.276 129 K C -0.164 176.435 176.600 -0.002 0.000 1.023 129 K CA -0.422 55.857 56.287 -0.014 0.000 0.955 129 K CB 1.198 33.692 32.500 -0.009 0.000 0.975 129 K HN 0.284 nan 8.250 nan 0.000 0.471 130 I N 3.619 124.200 120.570 0.018 0.000 2.533 130 I HA 0.234 4.404 4.170 0.000 0.000 0.290 130 I C -1.013 175.135 176.117 0.051 0.000 1.056 130 I CA -0.893 60.437 61.300 0.050 0.000 1.057 130 I CB 1.499 39.539 38.000 0.067 0.000 1.240 130 I HN 0.463 nan 8.210 nan 0.000 0.423 131 L N 7.964 129.225 121.223 0.064 0.000 2.305 131 L HA 0.627 4.967 4.340 0.000 0.000 0.284 131 L C -0.947 175.965 176.870 0.070 0.000 1.013 131 L CA -0.013 54.861 54.840 0.056 0.000 0.819 131 L CB 1.120 43.207 42.059 0.047 0.000 1.227 131 L HN 0.396 nan 8.230 nan 0.000 0.417 132 I N 4.906 125.514 120.570 0.064 0.000 2.354 132 I HA 0.325 4.495 4.170 0.000 0.000 0.292 132 I C 0.049 176.210 176.117 0.073 0.000 0.989 132 I CA -0.573 60.770 61.300 0.072 0.000 1.188 132 I CB 1.221 39.264 38.000 0.070 0.000 1.342 132 I HN 0.512 nan 8.210 nan 0.000 0.457 133 K N 6.099 126.547 120.400 0.080 0.000 2.150 133 K HA 0.439 4.759 4.320 0.000 0.000 0.261 133 K C -0.065 176.610 176.600 0.125 0.000 1.127 133 K CA -0.300 56.032 56.287 0.074 0.000 0.989 133 K CB 0.612 33.140 32.500 0.046 0.000 1.475 133 K HN 0.689 nan 8.250 nan 0.000 0.391 134 A N 2.721 125.616 122.820 0.124 0.000 2.401 134 A HA 0.372 4.692 4.320 0.000 0.000 0.259 134 A C -1.196 176.549 177.584 0.268 0.000 1.103 134 A CA -0.125 52.007 52.037 0.159 0.000 0.789 134 A CB 0.078 19.143 19.000 0.109 0.000 1.035 134 A HN 0.772 nan 8.150 nan 0.000 0.491 135 W N 1.415 122.720 121.300 0.009 0.000 4.000 135 W HA 0.493 5.153 4.660 0.000 0.000 0.302 135 W C 0.207 176.719 176.519 -0.011 0.000 1.206 135 W CA 0.006 57.351 57.345 -0.001 0.000 1.286 135 W CB 0.762 30.223 29.460 0.001 0.000 1.234 135 W HN 1.538 nan 8.180 nan 0.000 0.477 136 G N 3.024 111.661 108.800 -0.272 0.000 3.259 136 G HA2 -0.099 3.861 3.960 0.000 0.000 0.217 136 G HA3 -0.099 3.861 3.960 0.000 0.000 0.217 136 G C -0.153 174.596 174.900 -0.252 0.000 0.993 136 G CA -0.660 44.177 45.100 -0.438 0.000 0.836 136 G HN 0.272 nan 8.290 nan 0.000 0.514 137 Q N 0.613 120.339 119.800 -0.124 0.000 2.313 137 Q HA 0.484 4.824 4.340 0.000 0.000 0.266 137 Q C 1.193 177.146 176.000 -0.080 0.000 0.989 137 Q CA 1.125 56.875 55.803 -0.089 0.000 0.890 137 Q CB 1.129 29.844 28.738 -0.037 0.000 1.200 137 Q HN 1.385 nan 8.270 nan 0.000 0.396 138 G N 1.503 110.248 108.800 -0.092 0.000 2.201 138 G HA2 -0.245 3.715 3.960 0.000 0.000 0.212 138 G HA3 -0.245 3.715 3.960 0.000 0.000 0.212 138 G C -0.217 174.619 174.900 -0.107 0.000 0.994 138 G CA -0.123 44.934 45.100 -0.072 0.000 0.644 138 G HN 0.470 nan 8.290 nan 0.000 0.508 139 L N 1.573 122.692 121.223 -0.174 0.000 2.490 139 L HA 0.600 4.940 4.340 0.000 0.000 0.274 139 L C 0.290 177.044 176.870 -0.193 0.000 1.201 139 L CA 0.474 55.179 54.840 -0.226 0.000 0.869 139 L CB 0.406 42.250 42.059 -0.359 0.000 1.123 139 L HN 0.200 nan 8.230 nan 0.000 0.484 140 K N 5.832 126.138 120.400 -0.156 0.000 2.427 140 K HA 0.451 4.771 4.320 0.000 0.000 0.252 140 K C -1.374 175.174 176.600 -0.085 0.000 0.931 140 K CA -0.768 55.455 56.287 -0.107 0.000 0.793 140 K CB 1.776 34.240 32.500 -0.059 0.000 1.211 140 K HN 0.521 nan 8.250 nan 0.000 0.426 141 L N 5.155 126.351 121.223 -0.045 0.000 2.283 141 L HA 0.196 4.536 4.340 0.000 0.000 0.287 141 L C 1.425 178.328 176.870 0.054 0.000 1.073 141 L CA -0.284 54.583 54.840 0.045 0.000 0.822 141 L CB 0.214 42.358 42.059 0.142 0.000 1.186 141 L HN 0.593 nan 8.230 nan 0.000 0.436 142 L N 2.044 123.285 121.223 0.031 0.000 2.131 142 L HA -0.138 4.202 4.340 0.000 0.000 0.210 142 L C 1.243 178.091 176.870 -0.037 0.000 1.092 142 L CA 1.065 55.905 54.840 0.000 0.000 0.759 142 L CB -0.161 41.898 42.059 -0.000 0.000 0.903 142 L HN 0.700 nan 8.230 nan 0.000 0.435 143 D N -1.545 118.806 120.400 -0.082 0.000 2.328 143 D HA 0.035 4.675 4.640 0.000 0.000 0.226 143 D C 0.295 176.268 176.300 -0.545 0.000 1.066 143 D CA 0.553 54.385 54.000 -0.281 0.000 0.861 143 D CB 0.175 40.770 40.800 -0.343 0.000 0.912 143 D HN 0.416 nan 8.370 nan 0.000 0.521 144 H N -0.146 118.930 119.070 0.009 0.000 2.600 144 H HA 0.131 4.687 4.556 0.000 0.000 0.224 144 H C -1.823 173.503 175.328 -0.004 0.000 1.413 144 H CA -0.988 55.064 56.048 0.007 0.000 1.401 144 H CB 1.465 31.237 29.762 0.017 0.000 1.772 144 H HN -0.019 nan 8.280 nan 0.000 0.528 145 P HA -0.103 nan 4.420 nan 0.000 0.222 145 P C 0.698 178.017 177.300 0.032 0.000 1.147 145 P CA 0.970 64.090 63.100 0.033 0.000 0.790 145 P CB 0.555 32.262 31.700 0.011 0.000 0.780 146 D N -0.556 119.871 120.400 0.044 0.000 2.340 146 D HA 0.059 4.699 4.640 0.000 0.000 0.220 146 D C 0.254 176.565 176.300 0.018 0.000 1.039 146 D CA 0.280 54.297 54.000 0.028 0.000 0.866 146 D CB 0.587 41.404 40.800 0.028 0.000 0.913 146 D HN 0.076 nan 8.370 nan 0.000 0.523 147 V N 2.830 122.762 119.914 0.031 0.000 2.333 147 V HA 0.113 4.233 4.120 0.000 0.000 0.274 147 V C 0.266 176.345 176.094 -0.026 0.000 1.028 147 V CA -0.672 61.630 62.300 0.002 0.000 0.851 147 V CB 1.410 33.236 31.823 0.004 0.000 1.000 147 V HN -0.162 nan 8.190 nan 0.000 0.456 148 K N 4.394 124.760 120.400 -0.057 0.000 2.172 148 K HA 0.647 4.967 4.320 0.000 0.000 0.276 148 K C -0.351 176.186 176.600 -0.106 0.000 1.013 148 K CA -0.339 55.890 56.287 -0.096 0.000 0.913 148 K CB 2.129 34.546 32.500 -0.140 0.000 1.055 148 K HN 0.532 nan 8.250 nan 0.000 0.461 149 V N -0.237 119.587 119.914 -0.150 0.000 2.960 149 V HA 0.796 4.916 4.120 0.000 0.000 0.315 149 V C -0.280 175.698 176.094 -0.193 0.000 1.087 149 V CA -1.141 61.043 62.300 -0.193 0.000 0.982 149 V CB 1.737 33.337 31.823 -0.372 0.000 1.039 149 V HN 0.951 nan 8.190 nan 0.000 0.437 150 M N 0.739 120.235 119.600 -0.173 0.000 2.853 150 M HA 0.569 5.049 4.480 0.000 0.000 0.273 150 M C -0.568 175.673 176.300 -0.100 0.000 1.128 150 M CA -0.554 54.665 55.300 -0.135 0.000 0.814 150 M CB 1.841 34.379 32.600 -0.103 0.000 1.667 150 M HN 0.638 nan 8.290 nan 0.000 0.519 151 N N -0.165 118.488 118.700 -0.078 0.000 2.753 151 N HA -0.165 4.575 4.740 0.000 0.000 0.251 151 N C -0.979 174.510 175.510 -0.034 0.000 1.097 151 N CA 1.579 54.607 53.050 -0.036 0.000 0.786 151 N CB -1.257 37.228 38.487 -0.002 0.000 1.137 151 N HN 0.777 nan 8.380 nan 0.000 0.566 152 I N 0.260 120.777 120.570 -0.088 0.000 2.569 152 I HA 0.170 4.340 4.170 0.000 0.000 0.290 152 I C -0.463 175.556 176.117 -0.163 0.000 1.088 152 I CA -0.736 60.520 61.300 -0.074 0.000 1.047 152 I CB 1.580 39.573 38.000 -0.011 0.000 1.237 152 I HN -0.078 nan 8.210 nan 0.000 0.421 153 D N 8.677 129.009 120.400 -0.113 0.000 2.450 153 D HA 0.058 4.698 4.640 0.000 0.000 0.247 153 D C -1.853 174.284 176.300 -0.272 0.000 1.162 153 D CA -1.045 52.838 54.000 -0.196 0.000 0.879 153 D CB 1.860 42.653 40.800 -0.012 0.000 1.163 153 D HN 0.306 nan 8.370 nan 0.000 0.472 154 P HA -0.114 nan 4.420 nan 0.000 0.218 154 P C 0.631 177.839 177.300 -0.154 0.000 1.148 154 P CA 0.849 63.688 63.100 -0.436 0.000 0.822 154 P CB 0.345 31.597 31.700 -0.746 0.000 0.784 155 D N -1.132 119.219 120.400 -0.081 0.000 2.149 155 D HA -0.096 4.544 4.640 0.000 0.000 0.201 155 D C 1.821 178.093 176.300 -0.048 0.000 0.972 155 D CA 0.806 54.809 54.000 0.005 0.000 0.835 155 D CB -0.719 40.155 40.800 0.123 0.000 0.966 155 D HN 0.070 nan 8.370 nan 0.000 0.476 156 L N 0.140 121.340 121.223 -0.039 0.000 2.093 156 L HA -0.043 4.297 4.340 0.000 0.000 0.208 156 L C 2.020 178.832 176.870 -0.096 0.000 1.085 156 L CA 1.215 56.011 54.840 -0.073 0.000 0.755 156 L CB -0.796 41.238 42.059 -0.042 0.000 0.904 156 L HN -0.083 nan 8.230 nan 0.000 0.435 157 F N 0.889 120.722 119.950 -0.195 0.000 2.161 157 F HA -0.237 4.290 4.527 0.000 0.000 0.300 157 F C 2.261 177.932 175.800 -0.214 0.000 1.089 157 F CA 2.054 59.938 58.000 -0.193 0.000 1.282 157 F CB -0.205 38.680 39.000 -0.192 0.000 1.010 157 F HN 0.254 nan 8.300 nan 0.000 0.485 158 E N -0.245 119.835 120.200 -0.200 0.000 2.347 158 E HA -0.147 4.203 4.350 0.000 0.000 0.196 158 E C 1.599 178.003 176.600 -0.327 0.000 1.008 158 E CA 0.756 56.951 56.400 -0.342 0.000 0.852 158 E CB -0.045 29.363 29.700 -0.487 0.000 0.783 158 E HN 0.472 nan 8.360 nan 0.000 0.505 159 K N 0.166 120.347 120.400 -0.364 0.000 2.404 159 K HA 0.115 4.435 4.320 0.000 0.000 0.194 159 K C 1.207 177.338 176.600 -0.782 0.000 1.023 159 K CA 0.054 56.057 56.287 -0.473 0.000 1.094 159 K CB 0.412 32.623 32.500 -0.481 0.000 0.841 159 K HN 0.113 nan 8.250 nan 0.000 0.523 160 L N 0.241 121.078 121.223 -0.644 0.000 2.599 160 L HA 0.100 4.440 4.340 0.000 0.000 0.230 160 L C 0.999 177.664 176.870 -0.342 0.000 1.141 160 L CA 0.290 54.790 54.840 -0.567 0.000 0.877 160 L CB -0.348 41.463 42.059 -0.413 0.000 1.009 160 L HN 0.385 nan 8.230 nan 0.000 0.447 161 G N 0.959 109.583 108.800 -0.292 0.000 2.143 161 G HA2 -0.290 3.670 3.960 0.000 0.000 0.248 161 G HA3 -0.290 3.670 3.960 0.000 0.000 0.248 161 G C 0.224 175.035 174.900 -0.148 0.000 0.991 161 G CA -0.159 44.844 45.100 -0.161 0.000 0.689 161 G HN 0.318 nan 8.290 nan 0.000 0.522 162 I N 0.397 120.830 120.570 -0.228 0.000 2.575 162 I HA 0.322 4.492 4.170 0.000 0.000 0.285 162 I C 0.717 176.762 176.117 -0.121 0.000 1.085 162 I CA 0.373 61.553 61.300 -0.199 0.000 1.403 162 I CB 0.934 38.719 38.000 -0.358 0.000 1.409 162 I HN 0.177 nan 8.210 nan 0.000 0.557 163 Q N 5.822 125.594 119.800 -0.047 0.000 2.305 163 Q HA 0.301 4.641 4.340 0.000 0.000 0.271 163 Q C -1.077 174.942 176.000 0.032 0.000 1.046 163 Q CA -0.819 54.972 55.803 -0.020 0.000 0.798 163 Q CB 2.854 31.564 28.738 -0.046 0.000 1.286 163 Q HN 0.619 nan 8.270 nan 0.000 0.435 164 E N 2.406 122.629 120.200 0.040 0.000 2.231 164 E HA 0.516 4.866 4.350 0.000 0.000 0.277 164 E C -1.031 175.625 176.600 0.095 0.000 0.999 164 E CA -0.725 55.728 56.400 0.089 0.000 0.827 164 E CB 1.716 31.514 29.700 0.162 0.000 1.101 164 E HN 0.379 nan 8.360 nan 0.000 0.393 165 K N 3.102 123.584 120.400 0.137 0.000 2.636 165 K HA 0.112 4.432 4.320 0.000 0.000 0.286 165 K C -1.126 175.548 176.600 0.123 0.000 1.100 165 K CA -0.476 55.863 56.287 0.085 0.000 0.991 165 K CB 0.340 32.831 32.500 -0.015 0.000 1.323 165 K HN 0.686 nan 8.250 nan 0.000 0.478 166 N N 2.454 121.210 118.700 0.095 0.000 2.815 166 N HA -0.150 4.590 4.740 0.000 0.000 0.248 166 N C 0.358 175.928 175.510 0.099 0.000 1.110 166 N CA 1.523 54.622 53.050 0.081 0.000 0.699 166 N CB -1.289 37.241 38.487 0.072 0.000 1.040 166 N HN 1.123 nan 8.380 nan 0.000 0.555 167 G N -0.898 107.986 108.800 0.139 0.000 2.153 167 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 -0.030 174.992 174.900 0.205 0.000 0.994 167 G CA 1.141 46.346 45.100 0.176 0.000 0.698 167 G HN 0.556 nan 8.290 nan 0.000 0.521 168 K N -0.716 119.782 120.400 0.163 0.000 2.385 168 K HA 0.747 5.067 4.320 0.000 0.000 0.248 168 K C -0.322 176.293 176.600 0.024 0.000 0.955 168 K CA -0.989 55.333 56.287 0.058 0.000 0.816 168 K CB 2.090 34.601 32.500 0.018 0.000 1.250 168 K HN 0.132 nan 8.250 nan 0.000 0.434 169 I N 2.156 122.659 120.570 -0.112 0.000 2.404 169 I HA 0.237 4.407 4.170 0.000 0.000 0.293 169 I C -0.287 175.749 176.117 -0.134 0.000 0.992 169 I CA -0.698 60.531 61.300 -0.119 0.000 1.149 169 I CB 1.177 39.046 38.000 -0.219 0.000 1.315 169 I HN 0.385 nan 8.210 nan 0.000 0.446 170 H N 5.712 124.734 119.070 -0.080 0.000 2.511 170 H HA 0.490 5.046 4.556 0.000 0.000 0.328 170 H C -1.060 174.223 175.328 -0.076 0.000 1.044 170 H CA -0.564 55.447 56.048 -0.062 0.000 1.212 170 H CB 2.192 31.925 29.762 -0.048 0.000 1.428 170 H HN 0.209 nan 8.280 nan 0.000 0.483 171 V N 6.195 126.106 119.914 -0.005 0.000 2.483 171 V HA 0.207 4.327 4.120 0.000 0.000 0.297 171 V C -2.292 173.792 176.094 -0.018 0.000 1.027 171 V CA -1.985 60.294 62.300 -0.034 0.000 0.855 171 V CB 1.876 33.668 31.823 -0.052 0.000 0.995 171 V HN 0.621 nan 8.190 nan 0.000 0.424 172 P HA 0.311 nan 4.420 nan 0.000 0.271 172 P C -0.762 176.535 177.300 -0.005 0.000 1.220 172 P CA 0.110 63.208 63.100 -0.004 0.000 0.768 172 P CB 0.993 32.694 31.700 0.001 0.000 0.848 173 V N 1.062 120.975 119.914 -0.003 0.000 3.049 173 V HA 0.395 4.515 4.120 0.000 0.000 0.309 173 V C 0.857 176.949 176.094 -0.004 0.000 1.148 173 V CA -0.692 61.605 62.300 -0.005 0.000 0.990 173 V CB 1.720 33.534 31.823 -0.015 0.000 1.039 173 V HN 0.310 nan 8.190 nan 0.000 0.430 174 V N -0.684 119.228 119.914 -0.004 0.000 3.129 174 V HA 0.768 4.888 4.120 0.000 0.000 0.259 174 V C 0.772 176.858 176.094 -0.014 0.000 1.116 174 V CA 1.170 63.467 62.300 -0.005 0.000 1.127 174 V CB -0.485 31.338 31.823 -0.001 0.000 0.742 174 V HN 2.266 nan 8.190 nan 0.000 0.474 175 A N -0.323 122.485 122.820 -0.020 0.000 2.597 175 A HA 0.712 5.032 4.320 0.000 0.000 0.292 175 A C -1.156 176.404 177.584 -0.040 0.000 1.057 175 A CA -0.968 51.052 52.037 -0.030 0.000 0.674 175 A CB 1.197 20.179 19.000 -0.032 0.000 1.278 175 A HN 0.287 nan 8.150 nan 0.000 0.416 176 K N 1.217 121.589 120.400 -0.047 0.000 2.413 176 K HA 0.628 4.948 4.320 0.000 0.000 0.257 176 K C -1.367 175.184 176.600 -0.081 0.000 0.946 176 K CA -0.196 56.057 56.287 -0.058 0.000 0.823 176 K CB 1.960 34.432 32.500 -0.046 0.000 1.109 176 K HN 0.548 nan 8.250 nan 0.000 0.427 177 I N 4.883 125.388 120.570 -0.110 0.000 2.321 177 I HA 0.259 4.429 4.170 0.000 0.000 0.291 177 I C -2.222 173.774 176.117 -0.201 0.000 0.998 177 I CA -2.518 58.689 61.300 -0.155 0.000 1.227 177 I CB 1.294 39.193 38.000 -0.169 0.000 1.368 177 I HN 0.279 nan 8.210 nan 0.000 0.466 178 P HA 0.096 nan 4.420 nan 0.000 0.272 178 P C 0.451 177.533 177.300 -0.363 0.000 1.223 178 P CA -0.244 62.679 63.100 -0.295 0.000 0.784 178 P CB 0.927 32.362 31.700 -0.441 0.000 0.923 179 A N 2.518 125.214 122.820 -0.207 0.000 1.948 179 A HA -0.251 4.069 4.320 0.000 0.000 0.220 179 A C 1.828 179.352 177.584 -0.100 0.000 1.177 179 A CA 1.906 53.823 52.037 -0.200 0.000 0.636 179 A CB -1.764 17.397 19.000 0.268 0.000 0.815 179 A HN 0.807 nan 8.150 nan 0.000 0.449 180 H N -2.786 116.287 119.070 0.006 0.000 2.547 180 H HA 0.141 4.697 4.556 0.000 0.000 0.272 180 H C 1.214 176.543 175.328 0.001 0.000 0.989 180 H CA 0.956 57.012 56.048 0.015 0.000 1.214 180 H CB -0.340 29.423 29.762 0.001 0.000 1.389 180 H HN 0.355 nan 8.280 nan 0.000 0.577 181 M N 0.768 120.202 119.600 -0.277 0.000 2.561 181 M HA 0.161 4.641 4.480 0.000 0.000 0.238 181 M C 0.172 176.410 176.300 -0.104 0.000 1.131 181 M CA 0.141 55.352 55.300 -0.147 0.000 1.046 181 M CB -0.073 32.395 32.600 -0.220 0.000 1.532 181 M HN 0.153 nan 8.290 nan 0.000 0.497 182 M N -0.214 119.328 119.600 -0.097 0.000 2.216 182 M HA 0.427 4.907 4.480 0.000 0.000 0.356 182 M C 1.035 177.391 176.300 0.092 0.000 1.205 182 M CA -0.067 55.205 55.300 -0.046 0.000 1.122 182 M CB 0.586 33.182 32.600 -0.006 0.000 1.571 182 M HN 0.169 nan 8.290 nan 0.000 0.464 183 G N 0.857 109.702 108.800 0.075 0.000 3.088 183 G HA2 0.171 4.131 3.960 0.000 0.000 0.197 183 G HA3 0.171 4.131 3.960 0.000 0.000 0.197 183 G C -0.490 174.468 174.900 0.096 0.000 1.611 183 G CA -0.249 44.897 45.100 0.077 0.000 0.771 183 G HN 0.597 nan 8.290 nan 0.000 0.789 184 S N 0.382 116.057 115.700 -0.042 0.000 2.575 184 S HA 0.390 4.860 4.470 0.000 0.000 0.295 184 S C 1.330 176.006 174.600 0.127 0.000 1.267 184 S CA 1.652 59.810 58.200 -0.069 0.000 1.074 184 S CB -0.091 62.858 63.200 -0.417 0.000 0.829 184 S HN 2.095 nan 8.310 nan 0.000 0.497 185 G N 4.287 113.162 108.800 0.125 0.000 2.278 185 G HA2 -0.201 3.759 3.960 0.000 0.000 0.210 185 G HA3 -0.201 3.759 3.960 0.000 0.000 0.210 185 G C 0.237 175.160 174.900 0.038 0.000 1.000 185 G CA -0.205 44.980 45.100 0.141 0.000 0.635 185 G HN 0.771 nan 8.290 nan 0.000 0.495 186 I N 1.900 122.517 120.570 0.078 0.000 2.906 186 I HA 0.249 4.419 4.170 0.000 0.000 0.302 186 I C 1.820 177.907 176.117 -0.050 0.000 1.220 186 I CA 2.203 63.481 61.300 -0.037 0.000 1.441 186 I CB 0.262 38.304 38.000 0.069 0.000 1.336 186 I HN 1.224 nan 8.210 nan 0.000 0.565 187 G N 3.997 112.738 108.800 -0.098 0.000 2.195 187 G HA2 -0.218 3.742 3.960 0.000 0.000 0.246 187 G HA3 -0.218 3.742 3.960 0.000 0.000 0.246 187 G C 0.490 175.360 174.900 -0.049 0.000 0.984 187 G CA -0.084 44.981 45.100 -0.059 0.000 0.633 187 G HN 1.089 nan 8.290 nan 0.000 0.525 188 A N 0.476 123.260 122.820 -0.060 0.000 2.587 188 A HA 0.581 4.901 4.320 0.000 0.000 0.233 188 A C 1.766 179.326 177.584 -0.039 0.000 1.049 188 A CA 1.618 53.631 52.037 -0.039 0.000 0.754 188 A CB 0.301 19.280 19.000 -0.035 0.000 0.977 188 A HN 1.434 nan 8.150 nan 0.000 0.509 189 S N 0.691 116.381 115.700 -0.017 0.000 2.383 189 S HA -0.056 4.414 4.470 0.000 0.000 0.229 189 S C 0.990 175.591 174.600 0.002 0.000 1.030 189 S CA 1.738 59.934 58.200 -0.006 0.000 1.002 189 S CB -0.222 62.978 63.200 0.001 0.000 0.829 189 S HN 1.283 nan 8.310 nan 0.000 0.467 190 S N -0.722 114.975 115.700 -0.005 0.000 2.619 190 S HA 0.434 4.904 4.470 0.000 0.000 0.280 190 S C 0.669 175.255 174.600 -0.023 0.000 1.150 190 S CA -0.093 58.105 58.200 -0.002 0.000 0.978 190 S CB 1.654 64.862 63.200 0.014 0.000 1.041 190 S HN 0.417 nan 8.310 nan 0.000 0.485 191 S N 3.639 119.311 115.700 -0.047 0.000 2.500 191 S HA -0.040 4.430 4.470 0.000 0.000 0.239 191 S C 1.732 176.321 174.600 -0.018 0.000 0.989 191 S CA 0.801 58.972 58.200 -0.049 0.000 0.951 191 S CB -0.408 62.746 63.200 -0.075 0.000 0.759 191 S HN 0.959 nan 8.310 nan 0.000 0.523 192 A N 1.525 124.334 122.820 -0.019 0.000 2.168 192 A HA 0.186 4.506 4.320 0.000 0.000 0.215 192 A C 2.051 179.643 177.584 0.014 0.000 1.152 192 A CA 0.995 53.026 52.037 -0.009 0.000 0.716 192 A CB -0.391 18.601 19.000 -0.014 0.000 0.794 192 A HN 0.819 nan 8.150 nan 0.000 0.465 193 S N -2.869 112.843 115.700 0.021 0.000 2.900 193 S HA 0.400 4.870 4.470 0.000 0.000 0.253 193 S C 0.130 174.761 174.600 0.051 0.000 1.029 193 S CA 0.360 58.580 58.200 0.034 0.000 1.096 193 S CB 0.033 63.249 63.200 0.026 0.000 1.067 193 S HN 0.332 nan 8.310 nan 0.000 0.610 194 T N 2.128 116.720 114.554 0.065 0.000 2.802 194 T HA 0.446 4.796 4.350 0.000 0.000 0.311 194 T C -2.278 172.507 174.700 0.143 0.000 1.405 194 T CA -0.559 61.604 62.100 0.104 0.000 1.016 194 T CB 1.628 70.548 68.868 0.087 0.000 1.352 194 T HN 0.350 nan 8.240 nan 0.000 0.498 195 D N 0.960 121.486 120.400 0.210 0.000 2.432 195 D HA 0.502 5.142 4.640 0.000 0.000 0.258 195 D C -0.631 175.876 176.300 0.344 0.000 1.146 195 D CA -0.213 53.936 54.000 0.249 0.000 1.015 195 D CB 0.725 41.652 40.800 0.211 0.000 1.107 195 D HN 0.603 nan 8.370 nan 0.000 0.529 196 Y N -2.607 117.741 120.300 0.079 0.000 2.588 196 Y HA 0.578 5.128 4.550 0.000 0.000 0.343 196 Y C -1.653 174.269 175.900 0.037 0.000 1.065 196 Y CA -1.584 56.565 58.100 0.082 0.000 1.038 196 Y CB 0.812 39.318 38.460 0.077 0.000 1.297 196 Y HN 0.050 nan 8.280 nan 0.000 0.467 197 D N 2.144 122.572 120.400 0.047 0.000 2.177 197 D HA 0.380 5.020 4.640 0.000 0.000 0.247 197 D C -0.295 175.900 176.300 -0.175 0.000 1.063 197 D CA -0.100 53.859 54.000 -0.069 0.000 0.867 197 D CB 1.712 42.534 40.800 0.037 0.000 1.168 197 D HN 0.633 nan 8.370 nan 0.000 0.445 198 I N 2.389 122.845 120.570 -0.189 0.000 2.421 198 I HA 0.035 4.205 4.170 0.000 0.000 0.291 198 I C 1.130 177.215 176.117 -0.052 0.000 1.089 198 I CA -0.113 61.103 61.300 -0.141 0.000 1.354 198 I CB 0.264 38.195 38.000 -0.115 0.000 1.413 198 I HN 0.270 nan 8.210 nan 0.000 0.513 199 M N 5.540 125.124 119.600 -0.027 0.000 3.310 199 M HA 0.530 5.010 4.480 0.000 0.000 0.233 199 M C -0.001 176.333 176.300 0.055 0.000 1.267 199 M CA -0.197 55.118 55.300 0.025 0.000 1.301 199 M CB 0.019 32.636 32.600 0.028 0.000 1.186 199 M HN 0.456 nan 8.290 nan 0.000 0.515 200 A N 0.433 123.302 122.820 0.081 0.000 2.274 200 A HA 0.608 4.928 4.320 0.000 0.000 0.309 200 A C 0.853 178.556 177.584 0.197 0.000 1.226 200 A CA -0.753 51.344 52.037 0.102 0.000 0.853 200 A CB 0.667 19.711 19.000 0.073 0.000 1.146 200 A HN 0.617 nan 8.150 nan 0.000 0.518 201 S N 1.908 117.690 115.700 0.136 0.000 2.428 201 S HA -0.034 4.436 4.470 0.000 0.000 0.230 201 S C 0.563 175.261 174.600 0.164 0.000 1.014 201 S CA 1.155 59.463 58.200 0.180 0.000 0.957 201 S CB -0.242 63.014 63.200 0.093 0.000 0.784 201 S HN 0.832 nan 8.310 nan 0.000 0.499 202 N N 0.008 118.649 118.700 -0.098 0.000 2.242 202 N HA 0.319 5.059 4.740 0.000 0.000 0.292 202 N C -2.616 172.522 175.510 -0.619 0.000 1.125 202 N CA -1.683 51.118 53.050 -0.415 0.000 0.783 202 N CB 2.093 40.462 38.487 -0.197 0.000 1.558 202 N HN -0.215 nan 8.380 nan 0.000 0.472 203 P HA -0.127 nan 4.420 nan 0.000 0.219 203 P C 0.363 177.506 177.300 -0.263 0.000 1.146 203 P CA 1.291 64.060 63.100 -0.552 0.000 0.808 203 P CB 0.385 31.822 31.700 -0.439 0.000 0.779 204 E N -0.113 119.955 120.200 -0.221 0.000 2.153 204 E HA -0.152 4.198 4.350 0.000 0.000 0.194 204 E C 1.620 178.163 176.600 -0.095 0.000 0.988 204 E CA 1.009 57.333 56.400 -0.128 0.000 0.811 204 E CB -0.929 28.710 29.700 -0.103 0.000 0.746 204 E HN 0.273 nan 8.360 nan 0.000 0.466 205 D N 0.059 120.399 120.400 -0.101 0.000 2.271 205 D HA -0.155 4.485 4.640 0.000 0.000 0.207 205 D C 1.155 177.426 176.300 -0.049 0.000 0.983 205 D CA 0.895 54.862 54.000 -0.056 0.000 0.878 205 D CB 0.007 40.783 40.800 -0.040 0.000 0.920 205 D HN 0.273 nan 8.370 nan 0.000 0.479 206 L N -0.862 120.317 121.223 -0.073 0.000 2.628 206 L HA 0.277 4.617 4.340 0.000 0.000 0.229 206 L C 1.312 178.149 176.870 -0.055 0.000 1.137 206 L CA 0.027 54.830 54.840 -0.062 0.000 0.909 206 L CB 0.061 42.083 42.059 -0.061 0.000 1.137 206 L HN -0.019 nan 8.230 nan 0.000 0.470 207 G N 0.819 109.587 108.800 -0.054 0.000 2.198 207 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 207 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 207 G C -0.200 174.673 174.900 -0.046 0.000 1.025 207 G CA 0.465 45.539 45.100 -0.043 0.000 0.769 207 G HN 0.214 nan 8.290 nan 0.000 0.507 208 V N -1.101 118.777 119.914 -0.060 0.000 3.040 208 V HA 0.810 4.930 4.120 0.000 0.000 0.312 208 V C 1.125 177.177 176.094 -0.070 0.000 1.115 208 V CA 0.223 62.491 62.300 -0.054 0.000 0.998 208 V CB 1.785 33.581 31.823 -0.044 0.000 1.042 208 V HN 0.996 nan 8.190 nan 0.000 0.433 209 A N 2.964 125.751 122.820 -0.056 0.000 1.929 209 A HA 0.165 4.485 4.320 0.000 0.000 0.216 209 A C 0.655 178.196 177.584 -0.072 0.000 1.176 209 A CA 1.587 53.587 52.037 -0.062 0.000 0.628 209 A CB -0.188 18.786 19.000 -0.043 0.000 0.816 209 A HN 0.842 nan 8.150 nan 0.000 0.444 210 D N -2.925 117.446 120.400 -0.048 0.000 2.583 210 D HA 0.553 5.193 4.640 0.000 0.000 0.248 210 D C -1.735 174.579 176.300 0.023 0.000 1.209 210 D CA -0.398 53.591 54.000 -0.019 0.000 0.848 210 D CB 1.510 42.313 40.800 0.005 0.000 1.431 210 D HN 0.021 nan 8.370 nan 0.000 0.436 211 L N 1.310 122.603 121.223 0.118 0.000 2.410 211 L HA 0.566 4.906 4.340 0.000 0.000 0.270 211 L C -1.071 175.885 176.870 0.143 0.000 0.983 211 L CA -0.340 54.582 54.840 0.136 0.000 0.822 211 L CB 1.602 43.787 42.059 0.210 0.000 1.285 211 L HN 0.322 nan 8.230 nan 0.000 0.409 212 K N 4.540 124.990 120.400 0.082 0.000 2.156 212 K HA 0.577 4.897 4.320 0.000 0.000 0.254 212 K C -0.983 175.646 176.600 0.049 0.000 0.950 212 K CA -0.768 55.565 56.287 0.076 0.000 0.849 212 K CB 1.622 34.155 32.500 0.055 0.000 1.100 212 K HN 0.531 nan 8.250 nan 0.000 0.434 213 L N 2.060 123.317 121.223 0.057 0.000 2.601 213 L HA -0.085 4.255 4.340 0.000 0.000 0.277 213 L C 1.322 178.207 176.870 0.025 0.000 1.219 213 L CA 1.049 55.907 54.840 0.030 0.000 0.915 213 L CB -0.318 41.767 42.059 0.043 0.000 1.160 213 L HN 1.132 nan 8.230 nan 0.000 0.494 214 G N 1.651 110.462 108.800 0.017 0.000 2.213 214 G HA2 -0.225 3.736 3.960 0.000 0.000 0.236 214 G HA3 -0.225 3.736 3.960 0.000 0.000 0.236 214 G C 0.121 175.035 174.900 0.024 0.000 0.991 214 G CA -0.237 44.879 45.100 0.026 0.000 0.629 214 G HN 0.606 nan 8.290 nan 0.000 0.517 215 D N 0.451 120.860 120.400 0.015 0.000 2.423 215 D HA 0.448 5.088 4.640 0.000 0.000 0.238 215 D C 0.878 177.187 176.300 0.014 0.000 1.142 215 D CA 0.271 54.280 54.000 0.015 0.000 0.884 215 D CB 0.779 41.587 40.800 0.012 0.000 1.199 215 D HN 0.352 nan 8.370 nan 0.000 0.438 216 I N 1.724 122.306 120.570 0.020 0.000 2.353 216 I HA 0.267 4.437 4.170 0.000 0.000 0.293 216 I C 0.164 176.279 176.117 -0.002 0.000 0.992 216 I CA -0.643 60.665 61.300 0.015 0.000 1.268 216 I CB 1.290 39.306 38.000 0.025 0.000 1.387 216 I HN 0.071 nan 8.210 nan 0.000 0.478 217 V N 2.754 122.660 119.914 -0.014 0.000 3.102 217 V HA 0.963 5.083 4.120 0.000 0.000 0.312 217 V C -0.433 175.642 176.094 -0.032 0.000 1.135 217 V CA -0.839 61.443 62.300 -0.029 0.000 1.022 217 V CB 1.702 33.497 31.823 -0.047 0.000 1.056 217 V HN 0.754 nan 8.190 nan 0.000 0.436 218 A N 2.723 125.518 122.820 -0.041 0.000 2.324 218 A HA 0.914 5.234 4.320 0.000 0.000 0.330 218 A C -0.580 176.964 177.584 -0.066 0.000 1.165 218 A CA -0.763 51.249 52.037 -0.042 0.000 0.813 218 A CB 0.838 19.814 19.000 -0.040 0.000 1.197 218 A HN 0.917 nan 8.150 nan 0.000 0.484 219 I N 2.050 122.583 120.570 -0.061 0.000 2.355 219 I HA 0.202 4.372 4.170 0.000 0.000 0.288 219 I C -0.080 175.991 176.117 -0.076 0.000 0.999 219 I CA -0.202 61.036 61.300 -0.103 0.000 1.163 219 I CB 1.672 39.619 38.000 -0.088 0.000 1.316 219 I HN 0.712 nan 8.210 nan 0.000 0.454 220 Q N 5.282 125.019 119.800 -0.105 0.000 2.288 220 Q HA 0.145 4.485 4.340 0.000 0.000 0.254 220 Q C -0.370 175.602 176.000 -0.047 0.000 0.932 220 Q CA -0.202 55.563 55.803 -0.064 0.000 0.902 220 Q CB 0.776 29.481 28.738 -0.055 0.000 1.203 220 Q HN 0.534 nan 8.270 nan 0.000 0.415 221 D N 0.812 121.197 120.400 -0.026 0.000 3.041 221 D HA -0.182 4.458 4.640 0.000 0.000 0.220 221 D C -0.791 175.550 176.300 0.068 0.000 1.157 221 D CA 1.126 55.080 54.000 -0.078 0.000 0.876 221 D CB -1.245 39.500 40.800 -0.093 0.000 1.107 221 D HN 0.627 nan 8.370 nan 0.000 0.422 222 H N 0.169 119.214 119.070 -0.042 0.000 2.547 222 H HA 0.380 4.936 4.556 0.000 0.000 0.342 222 H C -0.493 174.832 175.328 -0.005 0.000 1.048 222 H CA -0.843 55.216 56.048 0.018 0.000 1.204 222 H CB 1.740 31.587 29.762 0.142 0.000 1.493 222 H HN -0.052 nan 8.280 nan 0.000 0.511 223 D N 1.805 122.222 120.400 0.027 0.000 2.177 223 D HA 0.106 4.746 4.640 0.000 0.000 0.247 223 D C -0.023 176.253 176.300 -0.039 0.000 1.063 223 D CA -0.402 53.593 54.000 -0.010 0.000 0.867 223 D CB 0.874 41.656 40.800 -0.029 0.000 1.168 223 D HN 0.445 nan 8.370 nan 0.000 0.445 224 N N 1.886 120.559 118.700 -0.045 0.000 2.451 224 N HA 0.009 4.749 4.740 0.000 0.000 0.271 224 N C 0.476 175.899 175.510 -0.145 0.000 1.410 224 N CA 0.047 53.048 53.050 -0.082 0.000 0.884 224 N CB 0.962 39.434 38.487 -0.025 0.000 1.332 224 N HN 0.470 nan 8.380 nan 0.000 0.498 225 S N -1.022 114.563 115.700 -0.191 0.000 2.446 225 S HA 0.054 4.524 4.470 0.000 0.000 0.225 225 S C 1.053 175.150 174.600 -0.839 0.000 1.016 225 S CA 0.633 58.575 58.200 -0.430 0.000 0.943 225 S CB 0.010 62.988 63.200 -0.370 0.000 0.786 225 S HN 0.265 nan 8.310 nan 0.000 0.508 226 Y N 1.589 121.860 120.300 -0.047 0.000 3.057 226 Y HA 0.583 5.133 4.550 0.000 0.000 0.148 226 Y C 1.894 177.757 175.900 -0.061 0.000 0.877 226 Y CA -0.436 57.636 58.100 -0.047 0.000 1.833 226 Y CB -0.747 37.689 38.460 -0.040 0.000 1.278 226 Y HN 0.287 nan 8.280 nan 0.000 0.357 227 G N 0.812 109.672 108.800 0.100 0.000 2.651 227 G HA2 0.385 4.345 3.960 0.000 0.000 0.260 227 G HA3 0.385 4.345 3.960 0.000 0.000 0.260 227 G C -0.928 173.913 174.900 -0.100 0.000 1.216 227 G CA -0.298 44.797 45.100 -0.009 0.000 0.913 227 G HN 0.052 nan 8.290 nan 0.000 0.535 228 V N 0.606 120.414 119.914 -0.176 0.000 2.465 228 V HA 0.556 4.676 4.120 0.000 0.000 0.279 228 V C 1.186 177.028 176.094 -0.420 0.000 1.045 228 V CA 1.022 63.103 62.300 -0.365 0.000 0.938 228 V CB 0.621 32.166 31.823 -0.465 0.000 0.986 228 V HN 1.771 nan 8.190 nan 0.000 0.467 229 G N 3.901 112.388 108.800 -0.521 0.000 2.171 229 G HA2 -0.233 3.727 3.960 0.000 0.000 0.238 229 G HA3 -0.233 3.727 3.960 0.000 0.000 0.238 229 G C 0.033 174.600 174.900 -0.555 0.000 1.039 229 G CA 0.210 44.969 45.100 -0.569 0.000 0.759 229 G HN 0.860 nan 8.290 nan 0.000 0.501 230 K N 0.536 120.731 120.400 -0.342 0.000 2.363 230 K HA 0.369 4.689 4.320 0.000 0.000 0.289 230 K C 0.380 176.861 176.600 -0.198 0.000 1.063 230 K CA -0.847 55.327 56.287 -0.189 0.000 0.967 230 K CB -0.300 32.149 32.500 -0.086 0.000 0.987 230 K HN 0.379 nan 8.250 nan 0.000 0.473 231 Y N 4.749 124.936 120.300 -0.189 0.000 2.632 231 Y HA 0.109 4.659 4.550 0.000 0.000 0.329 231 Y C -0.244 175.681 175.900 0.041 0.000 1.174 231 Y CA 0.449 58.566 58.100 0.027 0.000 1.469 231 Y CB 0.404 38.916 38.460 0.086 0.000 1.242 231 Y HN 0.669 nan 8.280 nan 0.000 0.540 232 R N 5.773 125.864 120.500 -0.682 0.000 2.508 232 R HA 0.246 4.586 4.340 0.000 0.000 0.283 232 R C -1.499 174.447 176.300 -0.589 0.000 1.120 232 R CA -1.054 54.741 56.100 -0.509 0.000 0.958 232 R CB 0.928 31.117 30.300 -0.185 0.000 1.215 232 R HN 0.662 nan 8.270 nan 0.000 0.427 233 K N 2.472 122.583 120.400 -0.482 0.000 2.436 233 K HA 0.174 4.494 4.320 0.000 0.000 0.282 233 K C 0.841 177.359 176.600 -0.136 0.000 1.044 233 K CA 1.896 58.036 56.287 -0.245 0.000 1.028 233 K CB 0.390 32.870 32.500 -0.034 0.000 0.919 233 K HN 0.784 nan 8.250 nan 0.000 0.474 234 G N 2.134 110.869 108.800 -0.108 0.000 2.217 234 G HA2 -0.275 3.685 3.960 0.000 0.000 0.246 234 G HA3 -0.275 3.685 3.960 0.000 0.000 0.246 234 G C 0.288 175.149 174.900 -0.065 0.000 0.990 234 G CA -0.016 45.045 45.100 -0.066 0.000 0.627 234 G HN 0.959 nan 8.290 nan 0.000 0.522 235 A N -0.635 122.133 122.820 -0.088 0.000 2.406 235 A HA 0.740 5.060 4.320 0.000 0.000 0.243 235 A C 0.401 177.965 177.584 -0.033 0.000 1.082 235 A CA 0.745 52.750 52.037 -0.054 0.000 0.786 235 A CB 1.322 20.291 19.000 -0.051 0.000 1.029 235 A HN 1.810 nan 8.150 nan 0.000 0.495 236 V N 0.793 120.697 119.914 -0.016 0.000 2.888 236 V HA 0.709 4.829 4.120 0.000 0.000 0.309 236 V C -0.457 175.642 176.094 0.009 0.000 1.114 236 V CA -0.210 62.084 62.300 -0.009 0.000 0.940 236 V CB 2.458 34.264 31.823 -0.028 0.000 1.021 236 V HN 1.057 nan 8.190 nan 0.000 0.426 237 S N 6.254 121.970 115.700 0.026 0.000 2.548 237 S HA 0.759 5.229 4.470 0.000 0.000 0.286 237 S C -1.154 173.460 174.600 0.023 0.000 1.098 237 S CA -0.547 57.678 58.200 0.042 0.000 0.930 237 S CB 1.641 64.907 63.200 0.110 0.000 1.070 237 S HN 0.633 nan 8.310 nan 0.000 0.480 238 I N 2.053 122.637 120.570 0.023 0.000 2.493 238 I HA 0.738 4.908 4.170 0.000 0.000 0.298 238 I C 0.668 176.803 176.117 0.030 0.000 0.998 238 I CA -0.280 61.029 61.300 0.015 0.000 1.137 238 I CB 1.143 39.151 38.000 0.014 0.000 1.310 238 I HN 0.796 nan 8.210 nan 0.000 0.445 239 G N 4.221 113.031 108.800 0.017 0.000 2.708 239 G HA2 0.674 4.634 3.960 0.000 0.000 0.289 239 G HA3 0.674 4.634 3.960 0.000 0.000 0.289 239 G C -1.783 173.122 174.900 0.009 0.000 1.416 239 G CA -0.427 44.686 45.100 0.022 0.000 0.829 239 G HN 0.289 nan 8.290 nan 0.000 0.480 240 V N 0.156 120.077 119.914 0.012 0.000 2.495 240 V HA 0.472 4.592 4.120 0.000 0.000 0.298 240 V C 0.090 176.173 176.094 -0.020 0.000 1.031 240 V CA -0.798 61.508 62.300 0.009 0.000 0.871 240 V CB 1.648 33.492 31.823 0.034 0.000 0.988 240 V HN 0.578 nan 8.190 nan 0.000 0.432 241 V N 5.401 125.295 119.914 -0.033 0.000 2.508 241 V HA 0.168 4.288 4.120 0.000 0.000 0.281 241 V C 0.931 176.985 176.094 -0.067 0.000 1.041 241 V CA 0.628 62.881 62.300 -0.078 0.000 1.016 241 V CB 1.368 33.152 31.823 -0.065 0.000 0.984 241 V HN 0.869 nan 8.190 nan 0.000 0.478 242 V N 1.535 121.376 119.914 -0.122 0.000 3.539 242 V HA 0.402 4.522 4.120 0.000 0.000 0.262 242 V C 0.297 176.378 176.094 -0.022 0.000 1.381 242 V CA 0.724 62.992 62.300 -0.052 0.000 1.060 242 V CB -0.253 31.569 31.823 -0.002 0.000 0.842 242 V HN 1.004 nan 8.190 nan 0.000 0.445 243 H N -0.213 118.800 119.070 -0.096 0.000 2.960 243 H HA 0.830 5.386 4.556 0.000 0.000 0.338 243 H C -0.131 175.107 175.328 -0.149 0.000 1.261 243 H CA -0.280 55.689 56.048 -0.131 0.000 1.136 243 H CB 1.014 30.651 29.762 -0.209 0.000 1.875 243 H HN 0.239 nan 8.280 nan 0.000 0.550 244 S N 0.787 116.572 115.700 0.141 0.000 2.624 244 S HA 0.634 5.104 4.470 0.000 0.000 0.263 244 S C 0.635 175.205 174.600 -0.051 0.000 1.287 244 S CA -0.456 57.753 58.200 0.015 0.000 0.990 244 S CB 0.405 63.624 63.200 0.032 0.000 0.950 244 S HN 1.098 nan 8.310 nan 0.000 0.561 245 A N 0.145 122.821 122.820 -0.241 0.000 2.475 245 A HA 0.453 4.773 4.320 0.000 0.000 0.239 245 A C 0.355 177.854 177.584 -0.142 0.000 1.087 245 A CA -0.303 51.550 52.037 -0.307 0.000 0.779 245 A CB -0.919 17.795 19.000 -0.478 0.000 1.036 245 A HN 0.995 nan 8.150 nan 0.000 0.506 246 C N -0.721 118.513 119.300 -0.109 0.000 2.889 246 C HA 0.575 5.035 4.460 0.000 0.000 0.307 246 C C 1.657 176.655 174.990 0.012 0.000 1.251 246 C CA 0.061 59.015 59.018 -0.106 0.000 1.593 246 C CB 1.391 28.980 27.740 -0.251 0.000 2.104 246 C HN 1.042 nan 8.230 nan 0.000 0.476 247 V N -0.746 119.189 119.914 0.035 0.000 3.307 247 V HA 0.162 4.282 4.120 0.000 0.000 0.253 247 V C 0.776 176.916 176.094 0.077 0.000 1.149 247 V CA 0.759 63.097 62.300 0.062 0.000 1.112 247 V CB -0.390 31.470 31.823 0.062 0.000 0.777 247 V HN 0.707 nan 8.190 nan 0.000 0.464 248 S N 1.617 117.369 115.700 0.087 0.000 2.592 248 S HA 0.718 5.188 4.470 0.000 0.000 0.271 248 S C 0.549 175.261 174.600 0.188 0.000 1.326 248 S CA 0.123 58.396 58.200 0.123 0.000 1.024 248 S CB 1.163 64.422 63.200 0.099 0.000 0.921 248 S HN 0.974 nan 8.310 nan 0.000 0.527 249 A N 1.152 124.070 122.820 0.162 0.000 2.546 249 A HA 0.478 4.798 4.320 0.000 0.000 0.243 249 A C 1.476 179.175 177.584 0.193 0.000 1.063 249 A CA 0.324 52.448 52.037 0.145 0.000 0.757 249 A CB -1.115 17.947 19.000 0.102 0.000 0.991 249 A HN 1.793 nan 8.150 nan 0.000 0.503 250 G N 1.519 110.388 108.800 0.115 0.000 2.176 250 G HA2 -0.175 3.785 3.960 0.000 0.000 0.253 250 G HA3 -0.175 3.785 3.960 0.000 0.000 0.253 250 G C 0.171 175.012 174.900 -0.099 0.000 0.979 250 G CA 0.473 45.581 45.100 0.013 0.000 0.641 250 G HN 1.062 nan 8.290 nan 0.000 0.530 251 H N -0.099 119.020 119.070 0.082 0.000 2.670 251 H HA 0.698 5.254 4.556 0.000 0.000 0.361 251 H C 0.568 175.899 175.328 0.004 0.000 1.169 251 H CA 0.257 56.344 56.048 0.066 0.000 1.198 251 H CB 1.948 31.758 29.762 0.081 0.000 1.700 251 H HN 0.858 nan 8.280 nan 0.000 0.542 252 G N 0.686 109.538 108.800 0.086 0.000 2.340 252 G HA2 0.149 4.109 3.960 0.000 0.000 0.299 252 G HA3 0.149 4.109 3.960 0.000 0.000 0.299 252 G C -3.191 171.660 174.900 -0.082 0.000 1.291 252 G CA -1.049 44.042 45.100 -0.015 0.000 0.841 252 G HN 0.223 nan 8.290 nan 0.000 0.500 253 P HA 0.306 nan 4.420 nan 0.000 0.263 253 P C 0.618 177.609 177.300 -0.516 0.000 1.195 253 P CA 0.591 63.470 63.100 -0.368 0.000 0.762 253 P CB 0.746 32.268 31.700 -0.296 0.000 0.799 254 G N 2.564 110.667 108.800 -1.161 0.000 2.467 254 G HA2 0.425 4.385 3.960 0.000 0.000 0.257 254 G HA3 0.425 4.385 3.960 0.000 0.000 0.257 254 G C -0.814 173.862 174.900 -0.374 0.000 1.227 254 G CA -0.240 44.408 45.100 -0.754 0.000 0.835 254 G HN 0.354 nan 8.290 nan 0.000 0.556 255 V N 1.844 121.641 119.914 -0.195 0.000 2.540 255 V HA 0.331 4.452 4.120 0.000 0.000 0.302 255 V C -0.067 176.047 176.094 0.033 0.000 1.035 255 V CA -0.733 61.502 62.300 -0.108 0.000 0.873 255 V CB 1.825 33.546 31.823 -0.170 0.000 0.992 255 V HN 0.533 nan 8.190 nan 0.000 0.428 256 V N 5.413 125.353 119.914 0.044 0.000 2.383 256 V HA 0.314 4.434 4.120 0.000 0.000 0.275 256 V C 0.159 176.303 176.094 0.084 0.000 1.036 256 V CA -0.540 61.814 62.300 0.089 0.000 0.889 256 V CB 1.739 33.606 31.823 0.074 0.000 0.985 256 V HN 0.635 nan 8.190 nan 0.000 0.459 257 V N 6.947 126.929 119.914 0.113 0.000 2.508 257 V HA 0.158 4.278 4.120 0.000 0.000 0.281 257 V C 1.111 177.232 176.094 0.045 0.000 1.041 257 V CA 0.335 62.691 62.300 0.094 0.000 1.016 257 V CB 1.002 32.892 31.823 0.113 0.000 0.984 257 V HN 0.890 nan 8.190 nan 0.000 0.478 258 I N 1.654 122.248 120.570 0.039 0.000 4.187 258 I HA 0.478 4.648 4.170 0.000 0.000 0.326 258 I C 0.427 176.552 176.117 0.015 0.000 1.302 258 I CA 0.476 61.792 61.300 0.027 0.000 1.196 258 I CB 0.462 38.500 38.000 0.063 0.000 1.095 258 I HN 0.569 nan 8.210 nan 0.000 0.411 259 M N 0.930 120.542 119.600 0.020 0.000 2.414 259 M HA 0.466 4.946 4.480 0.000 0.000 0.287 259 M C -1.580 174.718 176.300 -0.003 0.000 1.181 259 M CA -0.167 55.137 55.300 0.008 0.000 0.933 259 M CB 2.546 35.178 32.600 0.053 0.000 1.732 259 M HN 0.039 nan 8.290 nan 0.000 0.486 260 T N 2.212 116.749 114.554 -0.027 0.000 2.923 260 T HA 0.932 5.282 4.350 0.000 0.000 0.311 260 T C -0.695 173.983 174.700 -0.036 0.000 1.183 260 T CA 0.517 62.601 62.100 -0.027 0.000 1.020 260 T CB 1.931 70.777 68.868 -0.037 0.000 1.165 260 T HN 1.145 nan 8.240 nan 0.000 0.482 261 G N 2.570 111.354 108.800 -0.027 0.000 2.452 261 G HA2 0.338 4.298 3.960 0.000 0.000 0.224 261 G HA3 0.338 4.298 3.960 0.000 0.000 0.224 261 G C -1.755 173.130 174.900 -0.024 0.000 1.208 261 G CA -0.300 44.784 45.100 -0.026 0.000 0.946 261 G HN 0.858 nan 8.290 nan 0.000 0.481 262 D N -0.360 120.027 120.400 -0.022 0.000 2.181 262 D HA 0.456 5.096 4.640 0.000 0.000 0.248 262 D C 1.647 177.928 176.300 -0.032 0.000 1.020 262 D CA 0.128 54.114 54.000 -0.024 0.000 0.891 262 D CB 1.522 42.312 40.800 -0.016 0.000 1.187 262 D HN 0.557 nan 8.370 nan 0.000 0.443 263 E N 0.840 121.019 120.200 -0.035 0.000 2.265 263 E HA -0.210 4.140 4.350 0.000 0.000 0.196 263 E C 1.322 177.896 176.600 -0.044 0.000 0.996 263 E CA 1.060 57.434 56.400 -0.042 0.000 0.832 263 E CB -0.186 29.492 29.700 -0.037 0.000 0.756 263 E HN 0.350 nan 8.360 nan 0.000 0.491 264 S N 0.346 116.028 115.700 -0.030 0.000 2.481 264 S HA -0.013 4.457 4.470 0.000 0.000 0.231 264 S C 1.693 176.277 174.600 -0.026 0.000 0.996 264 S CA 0.372 58.558 58.200 -0.023 0.000 0.942 264 S CB 0.121 63.316 63.200 -0.009 0.000 0.768 264 S HN 0.137 nan 8.310 nan 0.000 0.520 265 K N 0.384 120.765 120.400 -0.031 0.000 2.329 265 K HA 0.421 4.741 4.320 0.000 0.000 0.198 265 K C 0.308 176.861 176.600 -0.079 0.000 1.085 265 K CA 0.241 56.511 56.287 -0.030 0.000 0.961 265 K CB 0.352 32.852 32.500 -0.000 0.000 0.971 265 K HN 0.421 nan 8.250 nan 0.000 0.502 266 I N 2.925 123.443 120.570 -0.087 0.000 2.339 266 I HA 0.248 4.418 4.170 0.000 0.000 0.290 266 I C -0.481 175.551 176.117 -0.141 0.000 0.994 266 I CA -0.543 60.691 61.300 -0.111 0.000 1.191 266 I CB 1.193 39.149 38.000 -0.072 0.000 1.343 266 I HN -0.196 nan 8.210 nan 0.000 0.458 267 L N 8.470 129.561 121.223 -0.220 0.000 2.337 267 L HA 0.447 4.787 4.340 0.000 0.000 0.269 267 L C -2.514 174.256 176.870 -0.168 0.000 1.018 267 L CA -1.798 52.895 54.840 -0.246 0.000 0.876 267 L CB 1.192 42.973 42.059 -0.464 0.000 1.236 267 L HN 0.246 nan 8.230 nan 0.000 0.436 268 P HA 0.239 nan 4.420 nan 0.000 0.279 268 P C -0.960 176.321 177.300 -0.033 0.000 1.239 268 P CA -0.244 62.822 63.100 -0.055 0.000 0.789 268 P CB 0.935 32.608 31.700 -0.045 0.000 0.933 269 E N 0.927 121.122 120.200 -0.009 0.000 2.218 269 E HA 0.173 4.523 4.350 0.000 0.000 0.263 269 E C -0.720 175.883 176.600 0.005 0.000 0.879 269 E CA -0.710 55.697 56.400 0.011 0.000 0.762 269 E CB 1.575 31.305 29.700 0.049 0.000 1.166 269 E HN 0.421 nan 8.360 nan 0.000 0.415 270 E N 2.847 123.047 120.200 0.000 0.000 2.366 270 E HA 0.173 4.523 4.350 0.000 0.000 0.266 270 E C -0.565 176.036 176.600 0.001 0.000 1.015 270 E CA -0.339 56.059 56.400 -0.004 0.000 0.906 270 E CB 0.620 30.316 29.700 -0.007 0.000 0.979 270 E HN 0.305 nan 8.360 nan 0.000 0.443 271 V N 0.991 120.906 119.914 0.001 0.000 3.141 271 V HA 0.336 4.456 4.120 0.000 0.000 0.312 271 V C 0.835 176.929 176.094 0.000 0.000 1.157 271 V CA -0.752 61.549 62.300 0.003 0.000 1.041 271 V CB 1.792 33.620 31.823 0.009 0.000 1.071 271 V HN 0.861 nan 8.190 nan 0.000 0.441 272 E N 0.370 120.570 120.200 -0.000 0.000 2.152 272 E HA 0.036 4.386 4.350 0.000 0.000 0.192 272 E C 0.823 177.421 176.600 -0.003 0.000 0.983 272 E CA 0.605 57.003 56.400 -0.004 0.000 0.818 272 E CB 0.360 30.057 29.700 -0.005 0.000 0.758 272 E HN 0.622 nan 8.360 nan 0.000 0.467 273 R N -0.868 119.632 120.500 0.000 0.000 2.522 273 R HA 0.515 4.855 4.340 0.000 0.000 0.283 273 R C -1.992 174.316 176.300 0.014 0.000 1.074 273 R CA -0.122 55.977 56.100 -0.002 0.000 0.925 273 R CB 1.987 32.278 30.300 -0.015 0.000 1.205 273 R HN -0.015 nan 8.270 nan 0.000 0.436 274 A N 4.491 127.322 122.820 0.018 0.000 2.667 274 A HA 0.350 4.670 4.320 0.000 0.000 0.291 274 A C -1.703 175.908 177.584 0.046 0.000 1.123 274 A CA -0.713 51.359 52.037 0.058 0.000 0.832 274 A CB 0.913 19.944 19.000 0.051 0.000 1.396 274 A HN 0.660 nan 8.150 nan 0.000 0.401 275 N N 2.805 121.514 118.700 0.015 0.000 2.478 275 N HA 0.226 4.966 4.740 0.000 0.000 0.291 275 N C 0.839 176.301 175.510 -0.079 0.000 1.090 275 N CA -0.402 52.635 53.050 -0.023 0.000 0.911 275 N CB 1.629 40.080 38.487 -0.059 0.000 1.546 275 N HN 0.674 nan 8.380 nan 0.000 0.500 276 I N 1.110 121.704 120.570 0.040 0.000 2.657 276 I HA -0.178 3.992 4.170 0.000 0.000 0.261 276 I C 1.696 177.776 176.117 -0.062 0.000 1.212 276 I CA 1.299 62.660 61.300 0.103 0.000 1.453 276 I CB -0.273 37.806 38.000 0.132 0.000 1.092 276 I HN 0.378 nan 8.210 nan 0.000 0.452 277 S N 1.009 116.646 115.700 -0.105 0.000 2.423 277 S HA -0.180 4.290 4.470 0.000 0.000 0.231 277 S C 1.477 175.941 174.600 -0.227 0.000 1.014 277 S CA 1.201 59.331 58.200 -0.116 0.000 0.965 277 S CB -0.589 62.553 63.200 -0.097 0.000 0.785 277 S HN 0.498 nan 8.310 nan 0.000 0.495 278 D N 1.284 121.424 120.400 -0.433 0.000 2.182 278 D HA -0.091 4.549 4.640 0.000 0.000 0.201 278 D C 0.740 176.733 176.300 -0.511 0.000 0.986 278 D CA 1.182 54.845 54.000 -0.561 0.000 0.847 278 D CB -0.363 39.941 40.800 -0.827 0.000 0.942 278 D HN 0.664 nan 8.370 nan 0.000 0.467 279 Y N -0.129 120.116 120.300 -0.092 0.000 2.532 279 Y HA 0.425 4.975 4.550 0.000 0.000 0.283 279 Y C 0.659 176.425 175.900 -0.224 0.000 1.181 279 Y CA -0.159 57.866 58.100 -0.125 0.000 1.256 279 Y CB -0.044 38.343 38.460 -0.120 0.000 1.112 279 Y HN -0.192 nan 8.280 nan 0.000 0.521 280 L N 0.000 121.111 121.223 -0.186 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.586 54.840 -0.423 0.000 0.813 280 L CB 0.000 41.281 42.059 -1.297 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502