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_V 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 LV 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 0.000 175.355 175.328 0.045 0.000 0.993 0 H CA 0.000 56.056 56.048 0.014 0.000 1.023 0 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 1 M N 2.801 122.463 119.600 0.103 0.000 2.235 1 M HA 0.058 4.538 4.480 0.000 0.000 0.336 1 M C -0.029 176.327 176.300 0.093 0.000 1.146 1 M CA 0.937 56.292 55.300 0.093 0.000 1.018 1 M CB 0.323 33.053 32.600 0.218 0.000 1.694 1 M HN 0.286 nan 8.290 nan 0.000 0.451 2 R N 1.692 122.231 120.500 0.066 0.000 2.298 2 R HA 0.257 4.597 4.340 0.000 0.000 0.310 2 R C 0.048 176.379 176.300 0.051 0.000 1.068 2 R CA -0.032 56.094 56.100 0.044 0.000 0.957 2 R CB 0.548 30.856 30.300 0.015 0.000 1.003 2 R HN 0.732 nan 8.270 nan 0.000 0.454 3 T N -1.162 113.413 114.554 0.035 0.000 2.907 3 T HA 0.172 4.522 4.350 0.000 0.000 0.290 3 T C 0.502 175.200 174.700 -0.002 0.000 1.066 3 T CA -1.112 60.989 62.100 0.002 0.000 1.012 3 T CB 1.373 70.222 68.868 -0.031 0.000 1.184 3 T HN 0.582 nan 8.240 nan 0.000 0.522 4 N N 0.387 119.074 118.700 -0.022 0.000 2.375 4 N HA 0.009 4.749 4.740 0.000 0.000 0.220 4 N C 1.120 176.633 175.510 0.006 0.000 1.170 4 N CA -0.400 52.646 53.050 -0.005 0.000 0.833 4 N CB -0.221 38.258 38.487 -0.014 0.000 1.069 4 N HN 0.934 nan 8.380 nan 0.000 0.479 5 K N -0.039 120.366 120.400 0.008 0.000 2.152 5 K HA -0.159 4.161 4.320 0.000 0.000 0.206 5 K C 0.225 176.927 176.600 0.169 0.000 1.048 5 K CA 1.445 57.759 56.287 0.044 0.000 0.933 5 K CB -0.037 32.481 32.500 0.031 0.000 0.721 5 K HN -0.103 nan 8.250 nan 0.000 0.447 6 D N 1.040 121.517 120.400 0.129 0.000 2.264 6 D HA -0.068 4.572 4.640 0.000 0.000 0.208 6 D C 1.440 177.806 176.300 0.111 0.000 0.966 6 D CA 0.907 54.984 54.000 0.128 0.000 0.864 6 D CB 0.047 40.897 40.800 0.083 0.000 0.933 6 D HN 0.347 nan 8.370 nan 0.000 0.499 7 R N -0.338 120.215 120.500 0.089 0.000 2.310 7 R HA 0.220 4.560 4.340 0.000 0.000 0.202 7 R C 0.464 176.819 176.300 0.091 0.000 0.933 7 R CA -0.091 56.052 56.100 0.072 0.000 1.054 7 R CB 0.303 30.628 30.300 0.043 0.000 0.985 7 R HN 0.116 nan 8.270 nan 0.000 0.489 8 L N 0.883 122.192 121.223 0.144 0.000 2.436 8 L HA 0.204 4.544 4.340 0.000 0.000 0.265 8 L C 0.084 177.091 176.870 0.227 0.000 1.168 8 L CA -0.605 54.336 54.840 0.168 0.000 0.815 8 L CB 1.070 43.231 42.059 0.171 0.000 1.109 8 L HN -0.179 nan 8.230 nan 0.000 0.462 9 V N 2.730 122.755 119.914 0.186 0.000 2.439 9 V HA 0.323 4.443 4.120 0.000 0.000 0.282 9 V C 0.193 176.417 176.094 0.216 0.000 1.039 9 V CA -0.521 61.872 62.300 0.154 0.000 0.913 9 V CB 1.368 33.247 31.823 0.093 0.000 0.983 9 V HN 0.629 nan 8.190 nan 0.000 0.460 10 R N 3.961 124.531 120.500 0.118 0.000 2.255 10 R HA 0.734 5.074 4.340 0.000 0.000 0.326 10 R C -0.997 175.322 176.300 0.032 0.000 0.986 10 R CA -0.284 55.844 56.100 0.046 0.000 0.847 10 R CB 1.148 31.326 30.300 -0.203 0.000 1.111 10 R HN 0.751 nan 8.270 nan 0.000 0.452 11 I N 2.018 122.624 120.570 0.059 0.000 2.752 11 I HA 0.227 4.397 4.170 0.000 0.000 0.295 11 I C -0.624 175.518 176.117 0.041 0.000 1.219 11 I CA -0.637 60.688 61.300 0.042 0.000 1.030 11 I CB 2.328 40.359 38.000 0.051 0.000 1.259 11 I HN 0.726 nan 8.210 nan 0.000 0.423 12 S N 6.010 121.726 115.700 0.026 0.000 2.481 12 S HA 0.378 4.848 4.470 0.000 0.000 0.282 12 S C -0.581 174.038 174.600 0.033 0.000 1.243 12 S CA -0.542 57.674 58.200 0.026 0.000 1.078 12 S CB 0.632 63.842 63.200 0.016 0.000 0.916 12 S HN 0.351 nan 8.310 nan 0.000 0.495 13 V N 4.934 124.872 119.914 0.040 0.000 2.409 13 V HA 0.546 4.666 4.120 0.000 0.000 0.291 13 V C 0.192 176.308 176.094 0.037 0.000 1.020 13 V CA -0.668 61.656 62.300 0.041 0.000 0.848 13 V CB 1.478 33.332 31.823 0.051 0.000 0.990 13 V HN 0.959 nan 8.190 nan 0.000 0.430 14 V N 2.804 122.737 119.914 0.031 0.000 2.881 14 V HA 1.138 5.258 4.120 0.000 0.000 0.316 14 V C 0.211 176.320 176.094 0.026 0.000 1.070 14 V CA 0.128 62.444 62.300 0.026 0.000 0.976 14 V CB 1.489 33.323 31.823 0.019 0.000 1.038 14 V HN 0.988 nan 8.190 nan 0.000 0.446 15 G N 2.306 111.120 108.800 0.023 0.000 2.650 15 G HA2 0.728 4.688 3.960 0.000 0.000 0.310 15 G HA3 0.728 4.688 3.960 0.000 0.000 0.310 15 G C -1.331 173.573 174.900 0.006 0.000 1.270 15 G CA -0.127 44.983 45.100 0.016 0.000 0.810 15 G HN 1.289 nan 8.290 nan 0.000 0.493 16 E N -1.171 119.025 120.200 -0.008 0.000 2.413 16 E HA 0.533 4.883 4.350 0.000 0.000 0.277 16 E C -1.096 175.476 176.600 -0.045 0.000 0.958 16 E CA -0.992 55.395 56.400 -0.021 0.000 0.779 16 E CB 2.088 31.775 29.700 -0.021 0.000 1.278 16 E HN 0.417 nan 8.360 nan 0.000 0.456 17 I N 1.748 122.286 120.570 -0.052 0.000 2.598 17 I HA 0.178 4.348 4.170 0.000 0.000 0.284 17 I C 0.461 176.516 176.117 -0.104 0.000 1.140 17 I CA -0.090 61.163 61.300 -0.078 0.000 1.420 17 I CB 0.644 38.600 38.000 -0.074 0.000 1.387 17 I HN 0.624 nan 8.210 nan 0.000 0.553 18 A N 9.962 132.678 122.820 -0.175 0.000 2.340 18 A HA 0.555 4.875 4.320 0.000 0.000 0.268 18 A C -2.179 175.328 177.584 -0.128 0.000 1.100 18 A CA -1.292 50.627 52.037 -0.196 0.000 0.803 18 A CB -0.029 18.685 19.000 -0.477 0.000 1.043 18 A HN 0.474 nan 8.150 nan 0.000 0.488 19 P HA 0.300 nan 4.420 nan 0.000 0.274 19 P C -0.193 177.094 177.300 -0.021 0.000 1.256 19 P CA -0.096 62.982 63.100 -0.037 0.000 0.795 19 P CB 0.633 32.324 31.700 -0.016 0.000 1.038 20 A N 2.026 124.838 122.820 -0.014 0.000 2.511 20 A HA 0.165 4.485 4.320 0.000 0.000 0.242 20 A C 0.300 177.892 177.584 0.013 0.000 1.069 20 A CA 0.312 52.350 52.037 0.002 0.000 0.763 20 A CB -0.532 18.466 19.000 -0.003 0.000 1.001 20 A HN 0.430 nan 8.150 nan 0.000 0.498 21 K N 1.592 122.007 120.400 0.026 0.000 2.259 21 K HA 0.716 5.036 4.320 0.000 0.000 0.252 21 K C -1.095 175.498 176.600 -0.012 0.000 0.936 21 K CA -0.187 56.107 56.287 0.012 0.000 0.810 21 K CB 2.044 34.560 32.500 0.026 0.000 1.143 21 K HN 0.779 nan 8.250 nan 0.000 0.427 22 M N 2.192 121.779 119.600 -0.022 0.000 2.255 22 M HA 0.297 4.777 4.480 0.000 0.000 0.275 22 M C 0.203 176.484 176.300 -0.033 0.000 1.050 22 M CA -0.438 54.843 55.300 -0.031 0.000 0.978 22 M CB 2.283 34.865 32.600 -0.030 0.000 1.761 22 M HN 0.471 nan 8.290 nan 0.000 0.479 23 R N 0.242 120.720 120.500 -0.037 0.000 2.246 23 R HA 0.184 4.524 4.340 0.000 0.000 0.199 23 R C 0.494 176.784 176.300 -0.017 0.000 0.984 23 R CA 0.360 56.443 56.100 -0.029 0.000 1.015 23 R CB 0.591 30.869 30.300 -0.035 0.000 0.930 23 R HN 0.577 nan 8.270 nan 0.000 0.475 24 S N -1.027 114.663 115.700 -0.016 0.000 2.556 24 S HA 0.318 4.788 4.470 0.000 0.000 0.271 24 S C -2.214 172.353 174.600 -0.054 0.000 1.135 24 S CA -1.639 56.554 58.200 -0.010 0.000 0.858 24 S CB 1.785 65.014 63.200 0.049 0.000 1.114 24 S HN -0.180 nan 8.310 nan 0.000 0.468 25 P HA 0.033 nan 4.420 nan 0.000 0.218 25 P C -0.364 176.792 177.300 -0.240 0.000 1.149 25 P CA 1.014 63.957 63.100 -0.260 0.000 0.817 25 P CB -0.164 31.257 31.700 -0.465 0.000 0.785 26 Y N 0.134 120.437 120.300 0.006 0.000 2.308 26 Y HA 0.306 4.856 4.550 0.000 0.000 0.329 26 Y C 1.060 176.964 175.900 0.007 0.000 1.111 26 Y CA -0.661 57.444 58.100 0.009 0.000 1.179 26 Y CB 0.689 39.155 38.460 0.010 0.000 1.201 26 Y HN -0.229 nan 8.280 nan 0.000 0.483 27 S N 2.319 118.132 115.700 0.189 0.000 2.480 27 S HA 0.498 4.968 4.470 0.000 0.000 0.286 27 S C -0.603 174.057 174.600 0.100 0.000 1.180 27 S CA -0.846 57.421 58.200 0.112 0.000 1.075 27 S CB 0.901 64.155 63.200 0.091 0.000 0.996 27 S HN 0.352 nan 8.310 nan 0.000 0.487 28 V N 4.012 123.966 119.914 0.068 0.000 2.383 28 V HA 0.339 4.459 4.120 0.000 0.000 0.275 28 V C 1.000 177.124 176.094 0.051 0.000 1.036 28 V CA -0.776 61.552 62.300 0.046 0.000 0.889 28 V CB 0.752 32.596 31.823 0.035 0.000 0.985 28 V HN 1.026 nan 8.190 nan 0.000 0.459 29 T N 0.896 115.476 114.554 0.044 0.000 2.754 29 T HA 0.122 4.472 4.350 0.000 0.000 0.286 29 T C 1.439 176.170 174.700 0.052 0.000 0.997 29 T CA 0.275 62.406 62.100 0.052 0.000 0.982 29 T CB 1.133 70.028 68.868 0.045 0.000 1.027 29 T HN 0.836 nan 8.240 nan 0.000 0.529 30 T N -1.965 112.624 114.554 0.059 0.000 3.035 30 T HA 0.021 4.371 4.350 0.000 0.000 0.268 30 T C 1.146 175.871 174.700 0.041 0.000 1.109 30 T CA 0.696 62.831 62.100 0.057 0.000 1.119 30 T CB -0.400 68.506 68.868 0.063 0.000 0.900 30 T HN 0.660 nan 8.240 nan 0.000 0.503 31 E N 1.082 121.302 120.200 0.034 0.000 2.489 31 E HA 0.377 4.727 4.350 0.000 0.000 0.193 31 E C 1.513 178.122 176.600 0.015 0.000 1.057 31 E CA 0.472 56.886 56.400 0.023 0.000 0.866 31 E CB -0.370 29.343 29.700 0.020 0.000 0.916 31 E HN 0.622 nan 8.360 nan 0.000 0.500 32 G N 1.132 109.941 108.800 0.015 0.000 2.147 32 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 32 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 32 G C 0.492 175.384 174.900 -0.014 0.000 1.005 32 G CA 0.608 45.710 45.100 0.003 0.000 0.713 32 G HN 0.411 nan 8.290 nan 0.000 0.515 33 T N -2.735 111.812 114.554 -0.010 0.000 2.937 33 T HA 0.840 5.190 4.350 0.000 0.000 0.283 33 T C 0.274 174.953 174.700 -0.035 0.000 1.012 33 T CA -0.232 61.851 62.100 -0.028 0.000 0.997 33 T CB 2.490 71.351 68.868 -0.011 0.000 1.136 33 T HN 1.614 nan 8.240 nan 0.000 0.551 34 V N -1.005 118.865 119.914 -0.072 0.000 2.628 34 V HA 0.839 4.959 4.120 0.000 0.000 0.306 34 V C -0.594 175.530 176.094 0.050 0.000 1.045 34 V CA -1.272 60.990 62.300 -0.063 0.000 0.905 34 V CB 1.304 32.909 31.823 -0.362 0.000 0.997 34 V HN 1.022 nan 8.190 nan 0.000 0.436 35 R N 2.227 122.815 120.500 0.147 0.000 2.686 35 R HA 0.734 5.074 4.340 0.000 0.000 0.283 35 R C -1.582 174.847 176.300 0.215 0.000 0.978 35 R CA -0.843 55.355 56.100 0.164 0.000 0.897 35 R CB 2.710 33.074 30.300 0.107 0.000 1.192 35 R HN 0.661 nan 8.270 nan 0.000 0.457 36 V N 5.457 125.472 119.914 0.169 0.000 2.320 36 V HA 0.378 4.498 4.120 0.000 0.000 0.265 36 V C 0.049 176.179 176.094 0.059 0.000 1.048 36 V CA -0.222 62.125 62.300 0.078 0.000 0.865 36 V CB 0.129 31.955 31.823 0.005 0.000 1.043 36 V HN 0.570 nan 8.190 nan 0.000 0.474 37 I N 2.899 123.503 120.570 0.056 0.000 2.894 37 I HA 0.713 4.883 4.170 0.000 0.000 0.302 37 I C -2.884 173.259 176.117 0.043 0.000 1.188 37 I CA -2.868 58.467 61.300 0.057 0.000 1.014 37 I CB 2.267 40.314 38.000 0.078 0.000 1.242 37 I HN 0.256 nan 8.210 nan 0.000 0.430 38 P HA 0.183 nan 4.420 nan 0.000 0.266 38 P C -0.218 177.100 177.300 0.030 0.000 1.195 38 P CA -0.129 62.988 63.100 0.029 0.000 0.768 38 P CB 1.006 32.724 31.700 0.029 0.000 0.838 39 V N 1.752 121.677 119.914 0.018 0.000 6.981 39 V HA 0.379 4.499 4.120 0.000 0.000 0.267 39 V C 0.448 176.553 176.094 0.018 0.000 1.691 39 V CA -0.344 61.970 62.300 0.023 0.000 0.587 39 V CB -0.565 31.260 31.823 0.003 0.000 1.625 39 V HN 0.349 nan 8.190 nan 0.000 0.354 40 L N -0.477 120.760 121.223 0.022 0.000 2.347 40 L HA 1.063 5.403 4.340 0.000 0.000 0.268 40 L C 0.395 177.319 176.870 0.091 0.000 1.019 40 L CA 0.082 54.958 54.840 0.060 0.000 0.806 40 L CB 0.049 42.150 42.059 0.070 0.000 1.339 40 L HN 1.145 nan 8.230 nan 0.000 0.463 41 G N -1.849 107.054 108.800 0.172 0.000 2.741 41 G HA2 0.401 4.361 3.960 0.000 0.000 0.222 41 G HA3 0.401 4.361 3.960 0.000 0.000 0.222 41 G C 0.300 175.181 174.900 -0.030 0.000 1.364 41 G CA -0.154 45.002 45.100 0.094 0.000 0.866 41 G HN 2.685 nan 8.290 nan 0.000 0.555 42 G N -1.751 106.996 108.800 -0.089 0.000 2.750 42 G HA2 0.161 4.121 3.960 0.000 0.000 0.228 42 G HA3 0.161 4.121 3.960 0.000 0.000 0.228 42 G C -0.049 174.755 174.900 -0.160 0.000 1.367 42 G CA 0.197 45.230 45.100 -0.113 0.000 0.871 42 G HN 1.759 nan 8.290 nan 0.000 0.560 43 I N 1.159 121.585 120.570 -0.241 0.000 2.297 43 I HA 0.356 4.526 4.170 0.000 0.000 0.291 43 I C 0.585 176.354 176.117 -0.580 0.000 1.033 43 I CA -0.221 60.840 61.300 -0.398 0.000 1.253 43 I CB 1.491 39.176 38.000 -0.526 0.000 1.396 43 I HN 0.428 nan 8.210 nan 0.000 0.476 44 T N 6.116 120.434 114.554 -0.394 0.000 2.733 44 T HA 0.205 4.555 4.350 0.000 0.000 0.294 44 T C 0.723 175.241 174.700 -0.303 0.000 0.956 44 T CA -0.129 61.782 62.100 -0.316 0.000 0.987 44 T CB 0.411 69.156 68.868 -0.205 0.000 0.920 44 T HN 0.317 nan 8.240 nan 0.000 0.470 45 Y N 2.204 122.472 120.300 -0.055 0.000 2.395 45 Y HA 0.007 4.557 4.550 0.000 0.000 0.293 45 Y C 2.177 178.057 175.900 -0.032 0.000 1.123 45 Y CA 0.471 58.551 58.100 -0.033 0.000 1.227 45 Y CB 0.103 38.551 38.460 -0.021 0.000 1.012 45 Y HN 0.598 nan 8.280 nan 0.000 0.552 46 N N -0.990 117.741 118.700 0.051 0.000 2.238 46 N HA 0.131 4.871 4.740 0.000 0.000 0.235 46 N C -1.049 174.377 175.510 -0.140 0.000 1.209 46 N CA 0.196 53.261 53.050 0.026 0.000 0.879 46 N CB 0.118 38.659 38.487 0.089 0.000 1.136 46 N HN -0.019 nan 8.380 nan 0.000 0.517 47 V N 1.258 121.016 119.914 -0.260 0.000 2.531 47 V HA 0.498 4.618 4.120 0.000 0.000 0.301 47 V C -0.445 175.561 176.094 -0.146 0.000 1.034 47 V CA -0.772 61.286 62.300 -0.402 0.000 0.865 47 V CB 1.718 33.076 31.823 -0.775 0.000 0.995 47 V HN 0.388 nan 8.190 nan 0.000 0.424 48 K N 2.650 123.036 120.400 -0.023 0.000 2.509 48 K HA 0.773 5.093 4.320 0.000 0.000 0.266 48 K C -1.018 175.622 176.600 0.067 0.000 0.987 48 K CA -0.947 55.378 56.287 0.064 0.000 0.868 48 K CB 2.312 34.898 32.500 0.143 0.000 1.421 48 K HN 0.302 nan 8.250 nan 0.000 0.444 49 V N 1.443 121.398 119.914 0.068 0.000 2.617 49 V HA 0.281 4.401 4.120 0.000 0.000 0.304 49 V C 1.049 177.139 176.094 -0.006 0.000 1.040 49 V CA 2.500 64.808 62.300 0.014 0.000 1.149 49 V CB -0.159 31.649 31.823 -0.026 0.000 0.914 49 V HN 1.121 nan 8.190 nan 0.000 0.487 50 G N 4.491 113.293 108.800 0.003 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 0.010 174.943 174.900 0.056 0.000 1.003 50 G CA 0.133 45.234 45.100 0.003 0.000 0.622 50 G HN 0.754 nan 8.290 nan 0.000 0.507 51 D N 0.882 121.350 120.400 0.112 0.000 2.360 51 D HA 0.469 5.109 4.640 0.000 0.000 0.242 51 D C 0.824 177.250 176.300 0.210 0.000 1.184 51 D CA 0.630 54.753 54.000 0.204 0.000 0.930 51 D CB 1.165 42.178 40.800 0.355 0.000 1.161 51 D HN 0.240 nan 8.370 nan 0.000 0.447 52 S N -0.297 115.541 115.700 0.230 0.000 2.562 52 S HA 0.224 4.694 4.470 0.000 0.000 0.281 52 S C 1.055 175.832 174.600 0.294 0.000 1.333 52 S CA -0.205 58.109 58.200 0.191 0.000 1.052 52 S CB 0.756 64.006 63.200 0.084 0.000 0.884 52 S HN 0.421 nan 8.310 nan 0.000 0.506 53 A N 4.438 127.357 122.820 0.166 0.000 2.168 53 A HA 0.188 4.508 4.320 0.000 0.000 0.215 53 A C 0.113 177.643 177.584 -0.090 0.000 1.152 53 A CA 0.800 52.848 52.037 0.019 0.000 0.716 53 A CB -0.304 18.576 19.000 -0.200 0.000 0.794 53 A HN 0.817 nan 8.150 nan 0.000 0.465 54 Y N -2.774 117.582 120.300 0.093 0.000 2.621 54 Y HA 0.518 5.068 4.550 0.000 0.000 0.334 54 Y C 1.475 177.281 175.900 -0.156 0.000 1.074 54 Y CA -0.193 57.913 58.100 0.010 0.000 1.149 54 Y CB 1.432 39.877 38.460 -0.024 0.000 1.302 54 Y HN 0.224 nan 8.280 nan 0.000 0.501 55 G N -0.744 108.078 108.800 0.036 0.000 2.199 55 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 55 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 55 G C -0.483 174.246 174.900 -0.284 0.000 0.982 55 G CA -0.355 44.637 45.100 -0.180 0.000 0.632 55 G HN 0.544 nan 8.290 nan 0.000 0.529 56 W N 0.716 122.046 121.300 0.051 0.000 2.272 56 W HA 0.659 5.319 4.660 0.000 0.000 0.318 56 W C 0.725 177.267 176.519 0.038 0.000 1.255 56 W CA -0.376 56.992 57.345 0.037 0.000 1.200 56 W CB 1.139 30.614 29.460 0.025 0.000 1.170 56 W HN 0.453 nan 8.180 nan 0.000 0.549 57 A N 3.481 126.468 122.820 0.278 0.000 2.981 57 A HA 0.590 4.910 4.320 0.000 0.000 0.280 57 A C 0.347 178.038 177.584 0.178 0.000 1.743 57 A CA 0.441 52.586 52.037 0.180 0.000 1.430 57 A CB -0.971 18.112 19.000 0.138 0.000 1.085 57 A HN 0.784 nan 8.150 nan 0.000 0.597 58 G N -0.059 108.845 108.800 0.172 0.000 2.523 58 G HA2 0.477 4.437 3.960 0.000 0.000 0.291 58 G HA3 0.477 4.437 3.960 0.000 0.000 0.291 58 G C -2.136 172.828 174.900 0.108 0.000 1.450 58 G CA -0.502 44.675 45.100 0.128 0.000 0.790 58 G HN 0.382 nan 8.290 nan 0.000 0.496 59 D N -1.689 118.763 120.400 0.086 0.000 2.863 59 D HA 0.529 5.169 4.640 0.000 0.000 0.245 59 D C 0.156 176.533 176.300 0.129 0.000 1.211 59 D CA -0.343 53.715 54.000 0.096 0.000 0.888 59 D CB 0.780 41.656 40.800 0.127 0.000 1.483 59 D HN 0.677 nan 8.370 nan 0.000 0.533 60 H N 0.706 119.740 119.070 -0.059 0.000 2.776 60 H HA -0.151 4.405 4.556 0.000 0.000 0.300 60 H C -0.307 174.920 175.328 -0.168 0.000 1.161 60 H CA 0.629 56.544 56.048 -0.221 0.000 1.147 60 H CB -1.396 28.216 29.762 -0.249 0.000 1.366 60 H HN 0.101 nan 8.280 nan 0.000 0.397 61 V N 0.758 120.671 119.914 -0.001 0.000 2.585 61 V HA -0.015 4.105 4.120 0.000 0.000 0.296 61 V C 1.026 177.097 176.094 -0.040 0.000 1.035 61 V CA 0.499 62.772 62.300 -0.045 0.000 1.084 61 V CB 0.999 32.744 31.823 -0.131 0.000 0.953 61 V HN 0.350 nan 8.190 nan 0.000 0.483 62 E N 7.109 127.293 120.200 -0.026 0.000 2.109 62 E HA 0.313 4.663 4.350 0.000 0.000 0.278 62 E C -2.388 174.191 176.600 -0.036 0.000 0.954 62 E CA -1.852 54.559 56.400 0.018 0.000 0.779 62 E CB 1.384 31.137 29.700 0.090 0.000 1.093 62 E HN 0.525 nan 8.360 nan 0.000 0.401 63 P HA -0.017 nan 4.420 nan 0.000 0.269 63 P C 0.748 178.037 177.300 -0.018 0.000 1.209 63 P CA 0.491 63.560 63.100 -0.051 0.000 0.776 63 P CB 0.909 32.605 31.700 -0.006 0.000 0.876 64 G N 1.882 110.661 108.800 -0.034 0.000 2.556 64 G HA2 -0.233 3.727 3.960 0.000 0.000 0.283 64 G HA3 -0.233 3.727 3.960 0.000 0.000 0.283 64 G C -0.730 174.147 174.900 -0.039 0.000 1.177 64 G CA 0.068 45.160 45.100 -0.012 0.000 0.978 64 G HN 0.578 nan 8.290 nan 0.000 0.554 65 V N 1.422 121.351 119.914 0.025 0.000 2.347 65 V HA 0.563 4.683 4.120 0.000 0.000 0.280 65 V C 0.398 176.497 176.094 0.007 0.000 1.021 65 V CA 0.097 62.411 62.300 0.024 0.000 0.847 65 V CB 1.326 33.254 31.823 0.176 0.000 0.990 65 V HN 0.836 nan 8.190 nan 0.000 0.444 66 S N 4.360 120.025 115.700 -0.058 0.000 2.499 66 S HA 0.511 4.981 4.470 0.000 0.000 0.275 66 S C -0.162 174.321 174.600 -0.195 0.000 1.257 66 S CA -0.466 57.664 58.200 -0.117 0.000 1.050 66 S CB 1.329 64.413 63.200 -0.193 0.000 0.937 66 S HN 0.471 nan 8.310 nan 0.000 0.490 67 V N 5.474 125.305 119.914 -0.138 0.000 2.417 67 V HA 0.517 4.637 4.120 0.000 0.000 0.291 67 V C 0.105 176.141 176.094 -0.097 0.000 1.024 67 V CA -0.670 61.573 62.300 -0.095 0.000 0.861 67 V CB 1.099 32.925 31.823 0.006 0.000 0.985 67 V HN 0.966 nan 8.190 nan 0.000 0.436 68 M N 3.615 123.157 119.600 -0.096 0.000 2.821 68 M HA 0.983 5.463 4.480 0.000 0.000 0.304 68 M C -0.079 176.238 176.300 0.029 0.000 1.233 68 M CA -0.696 54.618 55.300 0.023 0.000 0.851 68 M CB 1.932 34.554 32.600 0.037 0.000 1.723 68 M HN 0.519 nan 8.290 nan 0.000 0.493 69 A N 0.817 123.668 122.820 0.051 0.000 2.366 69 A HA 0.387 4.707 4.320 0.000 0.000 0.249 69 A C 0.772 178.368 177.584 0.020 0.000 1.084 69 A CA -0.533 51.524 52.037 0.033 0.000 0.794 69 A CB 0.299 19.320 19.000 0.035 0.000 1.034 69 A HN 1.001 nan 8.150 nan 0.000 0.491 70 R N -0.026 120.483 120.500 0.014 0.000 2.148 70 R HA -0.029 4.311 4.340 0.000 0.000 0.227 70 R C 0.449 176.754 176.300 0.009 0.000 1.103 70 R CA 1.583 57.688 56.100 0.008 0.000 0.983 70 R CB -0.145 30.159 30.300 0.007 0.000 0.874 70 R HN 0.849 nan 8.270 nan 0.000 0.451 71 R N -1.644 118.864 120.500 0.012 0.000 2.747 71 R HA 0.249 4.589 4.340 0.000 0.000 0.272 71 R C -0.202 176.106 176.300 0.012 0.000 1.032 71 R CA -0.922 55.184 56.100 0.010 0.000 0.896 71 R CB 0.694 30.998 30.300 0.008 0.000 1.253 71 R HN -0.296 nan 8.270 nan 0.000 0.461 72 K N 0.560 120.965 120.400 0.010 0.000 2.097 72 K HA -0.155 4.165 4.320 0.000 0.000 0.206 72 K C 0.780 177.385 176.600 0.010 0.000 1.049 72 K CA 2.181 58.473 56.287 0.009 0.000 0.933 72 K CB 0.047 32.550 32.500 0.005 0.000 0.717 72 K HN 0.588 nan 8.250 nan 0.000 0.442 73 E N 0.496 120.702 120.200 0.009 0.000 2.333 73 E HA -0.141 4.209 4.350 0.000 0.000 0.198 73 E C 0.877 177.485 176.600 0.013 0.000 1.007 73 E CA 1.012 57.418 56.400 0.010 0.000 0.845 73 E CB 0.155 29.860 29.700 0.008 0.000 0.766 73 E HN 0.389 nan 8.360 nan 0.000 0.507 74 E N 0.027 120.236 120.200 0.016 0.000 2.463 74 E HA 0.013 4.363 4.350 0.000 0.000 0.193 74 E C 1.053 177.667 176.600 0.025 0.000 1.041 74 E CA -0.081 56.331 56.400 0.020 0.000 0.879 74 E CB 0.299 30.011 29.700 0.019 0.000 0.997 74 E HN 0.315 nan 8.360 nan 0.000 0.478 75 E N 0.711 120.925 120.200 0.023 0.000 2.046 75 E HA -0.126 4.224 4.350 0.000 0.000 0.190 75 E C 1.920 178.537 176.600 0.028 0.000 0.982 75 E CA 0.711 57.127 56.400 0.027 0.000 0.800 75 E CB 0.090 29.802 29.700 0.020 0.000 0.756 75 E HN 0.250 nan 8.360 nan 0.000 0.449 76 I N 1.717 122.301 120.570 0.022 0.000 2.127 76 I HA -0.218 3.952 4.170 0.000 0.000 0.241 76 I C -0.642 175.492 176.117 0.028 0.000 1.075 76 I CA 1.158 62.472 61.300 0.023 0.000 1.334 76 I CB -1.213 36.797 38.000 0.018 0.000 1.040 76 I HN 0.138 nan 8.210 nan 0.000 0.405 77 P HA -0.171 nan 4.420 nan 0.000 0.217 77 P C 1.941 179.264 177.300 0.040 0.000 1.151 77 P CA 1.241 64.360 63.100 0.033 0.000 0.828 77 P CB -0.103 31.615 31.700 0.030 0.000 0.788 78 L N -0.895 120.352 121.223 0.041 0.000 2.013 78 L HA -0.139 4.201 4.340 0.000 0.000 0.212 78 L C 2.291 179.195 176.870 0.056 0.000 1.073 78 L CA 2.259 57.129 54.840 0.049 0.000 0.753 78 L CB -1.205 40.885 42.059 0.051 0.000 0.890 78 L HN -0.166 nan 8.230 nan 0.000 0.432 79 M N -1.613 118.018 119.600 0.052 0.000 2.388 79 M HA -0.016 4.464 4.480 0.000 0.000 0.265 79 M C 2.015 178.345 176.300 0.050 0.000 1.088 79 M CA 1.287 56.621 55.300 0.057 0.000 1.134 79 M CB -1.186 31.443 32.600 0.050 0.000 1.384 79 M HN 0.287 nan 8.290 nan 0.000 0.447 80 T N 0.530 115.109 114.554 0.041 0.000 2.939 80 T HA 0.159 4.509 4.350 0.000 0.000 0.254 80 T C 1.952 176.673 174.700 0.035 0.000 1.041 80 T CA 0.660 62.780 62.100 0.034 0.000 1.142 80 T CB 0.135 69.021 68.868 0.029 0.000 0.874 80 T HN 0.257 nan 8.240 nan 0.000 0.452 81 L N 0.919 122.167 121.223 0.043 0.000 2.375 81 L HA 0.189 4.529 4.340 0.000 0.000 0.215 81 L C 0.755 177.661 176.870 0.060 0.000 1.108 81 L CA 0.135 55.004 54.840 0.049 0.000 0.830 81 L CB -0.157 41.935 42.059 0.056 0.000 0.959 81 L HN 0.062 nan 8.230 nan 0.000 0.457 82 S N -0.074 115.663 115.700 0.063 0.000 2.510 82 S HA 0.149 4.619 4.470 0.000 0.000 0.279 82 S C -0.126 174.514 174.600 0.065 0.000 1.284 82 S CA -0.398 57.846 58.200 0.073 0.000 1.059 82 S CB 0.479 63.723 63.200 0.074 0.000 0.901 82 S HN 0.191 nan 8.310 nan 0.000 0.491 83 C N 3.850 123.193 119.300 0.072 0.000 2.493 83 C HA 0.499 4.959 4.460 0.000 0.000 0.326 83 C C 0.620 175.652 174.990 0.070 0.000 1.200 83 C CA -1.056 57.992 59.018 0.050 0.000 1.739 83 C CB 0.342 28.090 27.740 0.014 0.000 2.300 83 C HN 0.779 nan 8.230 nan 0.000 0.500 84 I N 2.897 123.501 120.570 0.056 0.000 2.668 84 I HA 0.326 4.496 4.170 0.000 0.000 0.285 84 I C 1.379 177.542 176.117 0.076 0.000 1.168 84 I CA 1.827 63.168 61.300 0.068 0.000 1.424 84 I CB 0.081 38.113 38.000 0.054 0.000 1.377 84 I HN 1.099 nan 8.210 nan 0.000 0.560 85 G N 4.298 113.164 108.800 0.109 0.000 2.213 85 G HA2 -0.253 3.707 3.960 0.000 0.000 0.226 85 G HA3 -0.253 3.707 3.960 0.000 0.000 0.226 85 G C 0.219 175.270 174.900 0.252 0.000 0.992 85 G CA -0.352 44.822 45.100 0.123 0.000 0.632 85 G HN 0.663 nan 8.290 nan 0.000 0.511 86 N N 1.170 120.007 118.700 0.228 0.000 2.441 86 N HA 0.349 5.089 4.740 0.000 0.000 0.251 86 N C 0.204 175.872 175.510 0.263 0.000 1.242 86 N CA 0.287 53.492 53.050 0.258 0.000 0.898 86 N CB 0.536 39.143 38.487 0.200 0.000 1.100 86 N HN 0.540 nan 8.380 nan 0.000 0.443 87 E N 1.277 121.610 120.200 0.221 0.000 2.366 87 E HA 0.235 4.585 4.350 0.000 0.000 0.266 87 E C -1.297 175.306 176.600 0.005 0.000 1.051 87 E CA -0.501 55.952 56.400 0.088 0.000 0.884 87 E CB 0.727 30.474 29.700 0.078 0.000 1.006 87 E HN 0.149 nan 8.360 nan 0.000 0.417 88 V N 5.395 125.249 119.914 -0.099 0.000 2.623 88 V HA 0.373 4.493 4.120 0.000 0.000 0.304 88 V C -0.757 175.342 176.094 0.009 0.000 1.054 88 V CA -0.762 61.508 62.300 -0.049 0.000 0.882 88 V CB 1.471 33.225 31.823 -0.115 0.000 1.002 88 V HN 0.547 nan 8.190 nan 0.000 0.424 89 I N 4.205 124.812 120.570 0.062 0.000 2.436 89 I HA 0.449 4.619 4.170 0.000 0.000 0.289 89 I C -0.016 176.152 176.117 0.085 0.000 1.010 89 I CA -0.667 60.679 61.300 0.076 0.000 1.098 89 I CB 1.992 40.007 38.000 0.024 0.000 1.266 89 I HN 0.301 nan 8.210 nan 0.000 0.434 90 V N 6.663 126.615 119.914 0.063 0.000 2.479 90 V HA 0.106 4.226 4.120 0.000 0.000 0.281 90 V C 1.015 177.090 176.094 -0.031 0.000 1.031 90 V CA 0.194 62.476 62.300 -0.031 0.000 1.038 90 V CB 0.786 32.507 31.823 -0.170 0.000 0.981 90 V HN 0.707 nan 8.190 nan 0.000 0.478 91 M N 3.571 123.156 119.600 -0.025 0.000 2.313 91 M HA 0.216 4.696 4.480 0.000 0.000 0.273 91 M C 0.451 176.734 176.300 -0.028 0.000 1.049 91 M CA 0.306 55.594 55.300 -0.020 0.000 1.004 91 M CB 0.405 33.000 32.600 -0.008 0.000 1.461 91 M HN 0.860 nan 8.290 nan 0.000 0.514 92 S N -1.578 114.098 115.700 -0.041 0.000 2.643 92 S HA 0.842 5.312 4.470 0.000 0.000 0.270 92 S C 0.039 174.606 174.600 -0.056 0.000 1.166 92 S CA -0.002 58.173 58.200 -0.041 0.000 0.815 92 S CB 1.775 64.956 63.200 -0.032 0.000 1.139 92 S HN 0.558 nan 8.310 nan 0.000 0.472 93 G N 1.055 109.825 108.800 -0.049 0.000 2.725 93 G HA2 -0.122 3.838 3.960 0.000 0.000 0.220 93 G HA3 -0.122 3.838 3.960 0.000 0.000 0.220 93 G C -0.182 174.683 174.900 -0.058 0.000 1.357 93 G CA 0.263 45.331 45.100 -0.054 0.000 0.866 93 G HN 0.779 nan 8.290 nan 0.000 0.548 94 D N 0.214 120.578 120.400 -0.060 0.000 2.264 94 D HA 0.122 4.762 4.640 0.000 0.000 0.208 94 D C 2.295 178.552 176.300 -0.072 0.000 0.966 94 D CA 1.572 55.537 54.000 -0.057 0.000 0.864 94 D CB -0.175 40.596 40.800 -0.050 0.000 0.933 94 D HN 0.913 nan 8.370 nan 0.000 0.499 95 A N 0.424 123.183 122.820 -0.103 0.000 2.423 95 A HA 0.026 4.346 4.320 0.000 0.000 0.246 95 A C 0.948 178.459 177.584 -0.122 0.000 1.278 95 A CA -0.350 51.607 52.037 -0.133 0.000 0.903 95 A CB -0.184 18.686 19.000 -0.217 0.000 0.997 95 A HN -0.047 nan 8.150 nan 0.000 0.510 96 K N 0.278 120.625 120.400 -0.089 0.000 2.530 96 K HA 0.159 4.479 4.320 0.000 0.000 0.280 96 K C 1.238 177.806 176.600 -0.054 0.000 1.004 96 K CA 1.286 57.533 56.287 -0.067 0.000 1.071 96 K CB -0.143 32.329 32.500 -0.047 0.000 0.876 96 K HN 0.842 nan 8.250 nan 0.000 0.487 97 G N 2.169 110.943 108.800 -0.042 0.000 2.241 97 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 97 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 97 G C 0.017 174.906 174.900 -0.018 0.000 0.998 97 G CA 0.212 45.297 45.100 -0.025 0.000 0.621 97 G HN 0.652 nan 8.290 nan 0.000 0.519 98 S N 1.068 116.746 115.700 -0.037 0.000 2.568 98 S HA 0.530 5.000 4.470 0.000 0.000 0.282 98 S C 0.655 175.307 174.600 0.086 0.000 1.338 98 S CA 0.082 58.276 58.200 -0.011 0.000 1.045 98 S CB 0.749 63.887 63.200 -0.104 0.000 0.873 98 S HN 0.541 nan 8.310 nan 0.000 0.516 99 R N 0.801 121.356 120.500 0.092 0.000 2.637 99 R HA 0.698 5.038 4.340 0.000 0.000 0.291 99 R C 0.329 176.556 176.300 -0.121 0.000 0.963 99 R CA -0.620 55.483 56.100 0.005 0.000 0.901 99 R CB 1.911 32.139 30.300 -0.119 0.000 1.160 99 R HN 0.716 nan 8.270 nan 0.000 0.457 100 G N 1.187 109.710 108.800 -0.463 0.000 2.921 100 G HA2 0.696 4.656 3.960 0.000 0.000 0.291 100 G HA3 0.696 4.656 3.960 0.000 0.000 0.291 100 G C -1.639 172.646 174.900 -1.025 0.000 1.370 100 G CA -0.460 44.064 45.100 -0.961 0.000 0.847 100 G HN 0.286 nan 8.290 nan 0.000 0.532 101 F N -0.632 119.172 119.950 -0.243 0.000 2.565 101 F HA 0.490 5.017 4.527 0.000 0.000 0.313 101 F C 0.235 175.978 175.800 -0.095 0.000 1.091 101 F CA -0.935 57.011 58.000 -0.090 0.000 0.915 101 F CB 2.318 41.313 39.000 -0.008 0.000 1.208 101 F HN 0.222 nan 8.300 nan 0.000 0.453 102 V N 1.944 121.956 119.914 0.164 0.000 2.485 102 V HA 0.085 4.205 4.120 0.000 0.000 0.287 102 V C 0.997 177.163 176.094 0.120 0.000 1.022 102 V CA 0.715 63.078 62.300 0.104 0.000 1.067 102 V CB 0.686 32.569 31.823 0.100 0.000 0.967 102 V HN 1.032 nan 8.190 nan 0.000 0.479 103 T N 1.173 115.784 114.554 0.095 0.000 3.057 103 T HA 0.460 4.810 4.350 0.000 0.000 0.254 103 T C 0.735 175.474 174.700 0.066 0.000 1.094 103 T CA 0.500 62.646 62.100 0.077 0.000 1.088 103 T CB 0.479 69.390 68.868 0.072 0.000 0.934 103 T HN 1.105 nan 8.240 nan 0.000 0.497 104 G N 0.659 109.505 108.800 0.078 0.000 2.340 104 G HA2 0.513 4.473 3.960 0.000 0.000 0.299 104 G HA3 0.513 4.473 3.960 0.000 0.000 0.299 104 G C -2.290 172.676 174.900 0.110 0.000 1.291 104 G CA -0.781 44.369 45.100 0.084 0.000 0.841 104 G HN 0.573 nan 8.290 nan 0.000 0.500 105 K N -0.836 119.644 120.400 0.134 0.000 2.551 105 K HA 0.630 4.950 4.320 0.000 0.000 0.269 105 K C -1.941 174.810 176.600 0.253 0.000 0.949 105 K CA -1.031 55.362 56.287 0.176 0.000 0.849 105 K CB 2.375 34.957 32.500 0.136 0.000 1.411 105 K HN 0.740 nan 8.250 nan 0.000 0.432 106 H N 0.545 119.696 119.070 0.134 0.000 2.823 106 H HA 0.364 4.920 4.556 0.000 0.000 0.332 106 H C -0.595 174.773 175.328 0.066 0.000 0.980 106 H CA -0.834 55.295 56.048 0.135 0.000 1.286 106 H CB 1.722 31.559 29.762 0.124 0.000 1.541 106 H HN 0.903 nan 8.280 nan 0.000 0.521 107 G N 1.864 110.767 108.800 0.173 0.000 2.537 107 G HA2 0.448 4.408 3.960 0.000 0.000 0.273 107 G HA3 0.448 4.408 3.960 0.000 0.000 0.273 107 G C 0.642 175.424 174.900 -0.197 0.000 1.189 107 G CA 0.331 45.426 45.100 -0.008 0.000 0.881 107 G HN 1.021 nan 8.290 nan 0.000 0.535 108 G N -0.878 107.827 108.800 -0.158 0.000 4.492 108 G HA2 -0.225 3.735 3.960 0.000 0.000 0.265 108 G HA3 -0.225 3.735 3.960 0.000 0.000 0.265 108 G C 1.639 176.390 174.900 -0.249 0.000 1.702 108 G CA 1.408 46.396 45.100 -0.187 0.000 1.266 108 G HN 1.941 nan 8.290 nan 0.000 0.643 109 V N -0.938 118.722 119.914 -0.424 0.000 2.688 109 V HA 0.079 4.199 4.120 0.000 0.000 0.256 109 V C 1.090 176.938 176.094 -0.411 0.000 1.084 109 V CA 2.085 64.094 62.300 -0.484 0.000 1.103 109 V CB -1.095 30.246 31.823 -0.803 0.000 0.688 109 V HN 1.432 nan 8.190 nan 0.000 0.480 110 N N 0.883 119.393 118.700 -0.318 0.000 2.663 110 N HA -0.181 4.559 4.740 0.000 0.000 0.263 110 N C -0.322 175.246 175.510 0.097 0.000 1.109 110 N CA 1.168 54.168 53.050 -0.084 0.000 0.701 110 N CB -2.071 36.400 38.487 -0.027 0.000 0.879 110 N HN 0.922 nan 8.380 nan 0.000 0.550 111 H N -1.382 117.692 119.070 0.008 0.000 2.524 111 H HA 0.605 5.161 4.556 0.000 0.000 0.353 111 H C -0.113 175.264 175.328 0.082 0.000 1.136 111 H CA -1.112 54.963 56.048 0.045 0.000 1.193 111 H CB 1.734 31.530 29.762 0.056 0.000 1.558 111 H HN -0.071 nan 8.280 nan 0.000 0.515 112 V N 4.695 124.722 119.914 0.189 0.000 2.435 112 V HA 0.219 4.339 4.120 0.000 0.000 0.290 112 V C -0.158 176.002 176.094 0.110 0.000 1.030 112 V CA -0.670 61.710 62.300 0.134 0.000 0.881 112 V CB 1.443 33.323 31.823 0.095 0.000 0.983 112 V HN 0.469 nan 8.190 nan 0.000 0.445 113 L N 5.372 126.661 121.223 0.109 0.000 2.295 113 L HA 0.733 5.073 4.340 0.000 0.000 0.285 113 L C -0.717 176.184 176.870 0.052 0.000 1.035 113 L CA -0.726 54.164 54.840 0.084 0.000 0.806 113 L CB 1.687 43.806 42.059 0.100 0.000 1.214 113 L HN 0.315 nan 8.230 nan 0.000 0.426 114 V N 1.033 120.958 119.914 0.018 0.000 2.588 114 V HA 0.264 4.385 4.120 0.000 0.000 0.304 114 V C -0.799 175.223 176.094 -0.120 0.000 1.042 114 V CA -0.699 61.548 62.300 -0.088 0.000 0.877 114 V CB 1.827 33.542 31.823 -0.180 0.000 0.996 114 V HN 0.693 nan 8.190 nan 0.000 0.425 115 H N 4.148 123.088 119.070 -0.216 0.000 2.552 115 H HA 0.655 5.211 4.556 0.000 0.000 0.311 115 H C -1.311 173.774 175.328 -0.405 0.000 1.071 115 H CA -0.236 55.723 56.048 -0.148 0.000 1.307 115 H CB 0.600 30.374 29.762 0.021 0.000 1.416 115 H HN 0.434 nan 8.280 nan 0.000 0.464 116 F N 1.882 121.528 119.950 -0.506 0.000 2.523 116 F HA 0.289 4.816 4.527 0.000 0.000 0.329 116 F C 0.704 176.142 175.800 -0.604 0.000 1.061 116 F CA -1.001 56.742 58.000 -0.429 0.000 0.967 116 F CB 1.196 40.056 39.000 -0.234 0.000 1.218 116 F HN 0.549 nan 8.300 nan 0.000 0.480 117 E N 0.627 120.798 120.200 -0.049 0.000 2.418 117 E HA -0.059 4.292 4.350 0.000 0.000 0.261 117 E C 0.843 177.454 176.600 0.019 0.000 1.070 117 E CA 0.126 56.536 56.400 0.017 0.000 0.931 117 E CB 0.585 30.337 29.700 0.087 0.000 0.954 117 E HN 0.706 nan 8.360 nan 0.000 0.439 118 E N 2.004 122.232 120.200 0.046 0.000 2.118 118 E HA -0.265 4.085 4.350 0.000 0.000 0.195 118 E C 1.084 177.710 176.600 0.044 0.000 0.992 118 E CA 1.492 57.924 56.400 0.054 0.000 0.804 118 E CB 0.182 29.926 29.700 0.074 0.000 0.741 118 E HN 0.466 nan 8.360 nan 0.000 0.458 119 E N -0.376 119.845 120.200 0.035 0.000 2.204 119 E HA -0.150 4.200 4.350 0.000 0.000 0.195 119 E C 1.941 178.539 176.600 -0.002 0.000 0.990 119 E CA 0.997 57.408 56.400 0.018 0.000 0.821 119 E CB 0.093 29.802 29.700 0.015 0.000 0.750 119 E HN 0.121 nan 8.360 nan 0.000 0.477 120 V N 0.924 120.829 119.914 -0.015 0.000 2.719 120 V HA -0.140 3.980 4.120 0.000 0.000 0.252 120 V C 1.999 178.039 176.094 -0.090 0.000 1.065 120 V CA 1.024 63.276 62.300 -0.080 0.000 1.086 120 V CB -0.297 31.450 31.823 -0.127 0.000 0.700 120 V HN 0.299 nan 8.190 nan 0.000 0.467 121 L N 0.501 121.714 121.223 -0.017 0.000 2.131 121 L HA -0.063 4.277 4.340 0.000 0.000 0.210 121 L C 2.530 179.473 176.870 0.121 0.000 1.092 121 L CA 1.663 56.521 54.840 0.030 0.000 0.759 121 L CB -0.984 41.140 42.059 0.108 0.000 0.903 121 L HN 0.479 nan 8.230 nan 0.000 0.435 122 G N -0.181 108.671 108.800 0.087 0.000 2.534 122 G HA2 -0.155 3.805 3.960 0.000 0.000 0.217 122 G HA3 -0.155 3.805 3.960 0.000 0.000 0.217 122 G C 1.590 176.501 174.900 0.017 0.000 1.128 122 G CA 0.152 45.287 45.100 0.058 0.000 0.784 122 G HN 0.331 nan 8.290 nan 0.000 0.542 123 K N -0.384 120.005 120.400 -0.018 0.000 2.367 123 K HA 0.281 4.601 4.320 0.000 0.000 0.194 123 K C 0.459 177.021 176.600 -0.063 0.000 1.027 123 K CA -0.262 55.999 56.287 -0.044 0.000 1.075 123 K CB 0.370 32.833 32.500 -0.063 0.000 0.845 123 K HN 0.241 nan 8.250 nan 0.000 0.529 124 L N 1.288 122.468 121.223 -0.071 0.000 2.436 124 L HA 0.266 4.606 4.340 0.000 0.000 0.265 124 L C -0.169 176.672 176.870 -0.048 0.000 1.168 124 L CA -0.511 54.265 54.840 -0.107 0.000 0.815 124 L CB 0.581 42.539 42.059 -0.168 0.000 1.109 124 L HN 0.025 nan 8.230 nan 0.000 0.462 125 M N 1.475 121.037 119.600 -0.063 0.000 2.501 125 M HA 0.402 4.882 4.480 0.000 0.000 0.293 125 M C -1.100 175.171 176.300 -0.048 0.000 1.192 125 M CA -0.505 54.773 55.300 -0.037 0.000 0.886 125 M CB 1.914 34.496 32.600 -0.031 0.000 1.710 125 M HN 0.112 nan 8.290 nan 0.000 0.457 126 V N 4.861 124.753 119.914 -0.037 0.000 2.673 126 V HA 0.413 4.533 4.120 0.000 0.000 0.303 126 V C 1.299 177.370 176.094 -0.040 0.000 1.046 126 V CA 1.804 64.077 62.300 -0.045 0.000 1.126 126 V CB 0.176 31.977 31.823 -0.036 0.000 0.934 126 V HN 1.195 nan 8.190 nan 0.000 0.487 127 G N 3.743 112.517 108.800 -0.043 0.000 2.234 127 G HA2 -0.191 3.769 3.960 0.000 0.000 0.235 127 G HA3 -0.191 3.769 3.960 0.000 0.000 0.235 127 G C -0.034 174.844 174.900 -0.036 0.000 0.997 127 G CA 0.008 45.087 45.100 -0.035 0.000 0.623 127 G HN 0.681 nan 8.290 nan 0.000 0.514 128 D N 1.849 122.222 120.400 -0.047 0.000 2.443 128 D HA 0.367 5.007 4.640 0.000 0.000 0.239 128 D C 0.923 177.199 176.300 -0.040 0.000 1.136 128 D CA 0.443 54.413 54.000 -0.051 0.000 0.879 128 D CB 0.627 41.381 40.800 -0.076 0.000 1.195 128 D HN 0.430 nan 8.370 nan 0.000 0.443 129 K N 1.655 122.036 120.400 -0.032 0.000 2.295 129 K HA 0.350 4.670 4.320 0.000 0.000 0.270 129 K C -0.141 176.454 176.600 -0.008 0.000 1.011 129 K CA -0.285 55.992 56.287 -0.017 0.000 0.953 129 K CB 1.060 33.551 32.500 -0.014 0.000 0.956 129 K HN 0.309 nan 8.250 nan 0.000 0.477 130 I N 3.407 123.983 120.570 0.010 0.000 2.534 130 I HA 0.171 4.341 4.170 0.000 0.000 0.288 130 I C -1.118 175.021 176.117 0.037 0.000 1.077 130 I CA -0.852 60.471 61.300 0.037 0.000 1.051 130 I CB 1.525 39.559 38.000 0.058 0.000 1.234 130 I HN 0.437 nan 8.210 nan 0.000 0.425 131 L N 7.936 129.184 121.223 0.042 0.000 2.280 131 L HA 0.591 4.931 4.340 0.000 0.000 0.287 131 L C -0.748 176.148 176.870 0.043 0.000 1.023 131 L CA 0.022 54.882 54.840 0.035 0.000 0.819 131 L CB 0.856 42.928 42.059 0.023 0.000 1.212 131 L HN 0.382 nan 8.230 nan 0.000 0.420 132 I N 5.093 125.690 120.570 0.045 0.000 2.321 132 I HA 0.290 4.460 4.170 0.000 0.000 0.291 132 I C 0.169 176.320 176.117 0.056 0.000 0.998 132 I CA -0.520 60.812 61.300 0.052 0.000 1.227 132 I CB 1.064 39.100 38.000 0.060 0.000 1.368 132 I HN 0.502 nan 8.210 nan 0.000 0.466 133 K N 6.180 126.617 120.400 0.061 0.000 2.142 133 K HA 0.400 4.720 4.320 0.000 0.000 0.250 133 K C 0.024 176.698 176.600 0.124 0.000 1.148 133 K CA -0.332 55.993 56.287 0.062 0.000 1.040 133 K CB 0.527 33.044 32.500 0.028 0.000 1.569 133 K HN 0.694 nan 8.250 nan 0.000 0.361 134 A N 2.546 125.441 122.820 0.124 0.000 2.492 134 A HA 0.197 4.518 4.320 0.000 0.000 0.254 134 A C -1.053 176.694 177.584 0.270 0.000 1.091 134 A CA 0.132 52.266 52.037 0.163 0.000 0.768 134 A CB -0.079 18.989 19.000 0.113 0.000 1.028 134 A HN 0.755 nan 8.150 nan 0.000 0.498 135 W N 1.795 123.110 121.300 0.025 0.000 3.775 135 W HA 0.501 5.161 4.660 0.000 0.000 0.315 135 W C 0.260 176.784 176.519 0.010 0.000 1.169 135 W CA 0.043 57.399 57.345 0.018 0.000 1.266 135 W CB 0.874 30.349 29.460 0.026 0.000 1.269 135 W HN 1.503 nan 8.180 nan 0.000 0.471 136 G N 2.950 111.600 108.800 -0.249 0.000 3.211 136 G HA2 -0.113 3.847 3.960 0.000 0.000 0.202 136 G HA3 -0.113 3.847 3.960 0.000 0.000 0.202 136 G C -0.096 174.668 174.900 -0.227 0.000 1.035 136 G CA -0.631 44.245 45.100 -0.373 0.000 0.846 136 G HN 0.302 nan 8.290 nan 0.000 0.464 137 Q N 0.783 120.519 119.800 -0.106 0.000 2.313 137 Q HA 0.467 4.807 4.340 0.000 0.000 0.266 137 Q C 1.227 177.184 176.000 -0.071 0.000 0.989 137 Q CA 1.149 56.906 55.803 -0.078 0.000 0.890 137 Q CB 1.104 29.826 28.738 -0.028 0.000 1.200 137 Q HN 1.491 nan 8.270 nan 0.000 0.396 138 G N 1.368 110.120 108.800 -0.081 0.000 2.195 138 G HA2 -0.257 3.703 3.960 0.000 0.000 0.224 138 G HA3 -0.257 3.703 3.960 0.000 0.000 0.224 138 G C -0.152 174.688 174.900 -0.101 0.000 0.990 138 G CA -0.044 45.017 45.100 -0.065 0.000 0.639 138 G HN 0.481 nan 8.290 nan 0.000 0.514 139 L N 1.428 122.550 121.223 -0.168 0.000 2.490 139 L HA 0.618 4.958 4.340 0.000 0.000 0.274 139 L C 0.308 177.066 176.870 -0.186 0.000 1.201 139 L CA 0.627 55.334 54.840 -0.221 0.000 0.869 139 L CB 0.420 42.267 42.059 -0.354 0.000 1.123 139 L HN 0.233 nan 8.230 nan 0.000 0.484 140 K N 5.223 125.533 120.400 -0.150 0.000 2.422 140 K HA 0.504 4.824 4.320 0.000 0.000 0.251 140 K C -1.425 175.128 176.600 -0.077 0.000 0.933 140 K CA -0.719 55.507 56.287 -0.101 0.000 0.798 140 K CB 1.736 34.203 32.500 -0.055 0.000 1.238 140 K HN 0.522 nan 8.250 nan 0.000 0.428 141 L N 5.175 126.377 121.223 -0.036 0.000 2.261 141 L HA 0.240 4.580 4.340 0.000 0.000 0.289 141 L C 1.127 178.033 176.870 0.060 0.000 1.059 141 L CA -0.300 54.571 54.840 0.051 0.000 0.816 141 L CB 0.462 42.600 42.059 0.131 0.000 1.191 141 L HN 0.606 nan 8.230 nan 0.000 0.431 142 L N 2.053 123.297 121.223 0.036 0.000 2.217 142 L HA -0.084 4.256 4.340 0.000 0.000 0.211 142 L C 1.153 178.002 176.870 -0.035 0.000 1.107 142 L CA 0.874 55.714 54.840 0.000 0.000 0.783 142 L CB -0.111 41.945 42.059 -0.005 0.000 0.919 142 L HN 0.690 nan 8.230 nan 0.000 0.442 143 D N -1.776 118.583 120.400 -0.068 0.000 2.349 143 D HA 0.057 4.697 4.640 0.000 0.000 0.214 143 D C 0.396 176.379 176.300 -0.528 0.000 1.063 143 D CA 0.449 54.289 54.000 -0.267 0.000 0.847 143 D CB 0.322 40.922 40.800 -0.333 0.000 0.933 143 D HN 0.405 nan 8.370 nan 0.000 0.513 144 H N 0.401 119.470 119.070 -0.001 0.000 2.439 144 H HA 0.154 4.710 4.556 0.000 0.000 0.228 144 H C -1.718 173.604 175.328 -0.010 0.000 1.423 144 H CA -1.173 54.874 56.048 -0.002 0.000 1.386 144 H CB 1.437 31.204 29.762 0.009 0.000 1.641 144 H HN -0.021 nan 8.280 nan 0.000 0.508 145 P HA -0.130 nan 4.420 nan 0.000 0.221 145 P C 0.671 177.989 177.300 0.030 0.000 1.145 145 P CA 1.078 64.195 63.100 0.028 0.000 0.795 145 P CB 0.511 32.215 31.700 0.006 0.000 0.775 146 D N -0.759 119.665 120.400 0.041 0.000 2.339 146 D HA 0.074 4.714 4.640 0.000 0.000 0.217 146 D C 0.180 176.490 176.300 0.016 0.000 1.050 146 D CA 0.196 54.212 54.000 0.026 0.000 0.856 146 D CB 0.613 41.428 40.800 0.025 0.000 0.922 146 D HN 0.071 nan 8.370 nan 0.000 0.518 147 V N 2.569 122.501 119.914 0.030 0.000 2.333 147 V HA 0.125 4.245 4.120 0.000 0.000 0.274 147 V C 0.206 176.284 176.094 -0.028 0.000 1.028 147 V CA -0.710 61.591 62.300 0.000 0.000 0.851 147 V CB 1.479 33.304 31.823 0.004 0.000 1.000 147 V HN -0.180 nan 8.190 nan 0.000 0.456 148 K N 4.476 124.839 120.400 -0.062 0.000 2.201 148 K HA 0.562 4.882 4.320 0.000 0.000 0.278 148 K C -0.264 176.270 176.600 -0.110 0.000 1.027 148 K CA -0.275 55.952 56.287 -0.101 0.000 0.909 148 K CB 1.859 34.268 32.500 -0.151 0.000 1.062 148 K HN 0.578 nan 8.250 nan 0.000 0.465 149 V N 0.462 120.287 119.914 -0.148 0.000 2.919 149 V HA 0.834 4.954 4.120 0.000 0.000 0.316 149 V C -0.367 175.614 176.094 -0.188 0.000 1.077 149 V CA -1.028 61.159 62.300 -0.190 0.000 0.977 149 V CB 1.728 33.340 31.823 -0.351 0.000 1.039 149 V HN 0.905 nan 8.190 nan 0.000 0.441 150 M N 1.234 120.735 119.600 -0.166 0.000 2.790 150 M HA 0.588 5.068 4.480 0.000 0.000 0.272 150 M C -0.481 175.764 176.300 -0.092 0.000 1.168 150 M CA -0.586 54.638 55.300 -0.126 0.000 0.829 150 M CB 1.828 34.370 32.600 -0.097 0.000 1.675 150 M HN 0.661 nan 8.290 nan 0.000 0.505 151 N N -0.129 118.530 118.700 -0.068 0.000 2.753 151 N HA -0.165 4.575 4.740 0.000 0.000 0.251 151 N C -1.016 174.479 175.510 -0.026 0.000 1.097 151 N CA 1.480 54.514 53.050 -0.027 0.000 0.786 151 N CB -1.266 37.222 38.487 0.002 0.000 1.137 151 N HN 0.796 nan 8.380 nan 0.000 0.566 152 I N 0.382 120.905 120.570 -0.077 0.000 2.499 152 I HA 0.154 4.324 4.170 0.000 0.000 0.288 152 I C -0.332 175.702 176.117 -0.138 0.000 1.048 152 I CA -0.710 60.553 61.300 -0.062 0.000 1.062 152 I CB 1.459 39.457 38.000 -0.005 0.000 1.238 152 I HN -0.077 nan 8.210 nan 0.000 0.426 153 D N 8.879 129.235 120.400 -0.073 0.000 2.531 153 D HA 0.016 4.656 4.640 0.000 0.000 0.239 153 D C -1.834 174.334 176.300 -0.220 0.000 1.144 153 D CA -0.872 53.053 54.000 -0.125 0.000 0.869 153 D CB 1.761 42.604 40.800 0.072 0.000 1.160 153 D HN 0.304 nan 8.370 nan 0.000 0.484 154 P HA -0.098 nan 4.420 nan 0.000 0.218 154 P C 0.655 177.910 177.300 -0.076 0.000 1.149 154 P CA 0.757 63.622 63.100 -0.391 0.000 0.817 154 P CB 0.339 31.612 31.700 -0.712 0.000 0.785 155 D N -0.828 119.586 120.400 0.023 0.000 2.117 155 D HA -0.116 4.524 4.640 0.000 0.000 0.198 155 D C 1.848 178.173 176.300 0.042 0.000 0.982 155 D CA 0.855 54.928 54.000 0.122 0.000 0.828 155 D CB -0.825 40.112 40.800 0.228 0.000 0.967 155 D HN 0.065 nan 8.370 nan 0.000 0.464 156 L N 0.131 121.370 121.223 0.027 0.000 2.083 156 L HA -0.082 4.258 4.340 0.000 0.000 0.209 156 L C 2.025 178.861 176.870 -0.058 0.000 1.083 156 L CA 1.212 56.030 54.840 -0.037 0.000 0.752 156 L CB -0.695 41.355 42.059 -0.015 0.000 0.899 156 L HN -0.079 nan 8.230 nan 0.000 0.433 157 F N 0.768 120.631 119.950 -0.145 0.000 2.134 157 F HA -0.215 4.312 4.527 0.000 0.000 0.299 157 F C 2.305 178.012 175.800 -0.155 0.000 1.097 157 F CA 1.966 59.878 58.000 -0.147 0.000 1.264 157 F CB -0.226 38.690 39.000 -0.140 0.000 1.001 157 F HN 0.216 nan 8.300 nan 0.000 0.479 158 E N -0.222 119.927 120.200 -0.085 0.000 2.338 158 E HA -0.162 4.188 4.350 0.000 0.000 0.197 158 E C 1.578 178.021 176.600 -0.261 0.000 1.007 158 E CA 0.826 57.133 56.400 -0.154 0.000 0.849 158 E CB -0.050 29.643 29.700 -0.011 0.000 0.774 158 E HN 0.458 nan 8.360 nan 0.000 0.506 159 K N 0.016 120.214 120.400 -0.335 0.000 2.374 159 K HA 0.127 4.447 4.320 0.000 0.000 0.196 159 K C 1.224 177.337 176.600 -0.812 0.000 1.023 159 K CA -0.006 55.977 56.287 -0.506 0.000 1.103 159 K CB 0.459 32.648 32.500 -0.519 0.000 0.848 159 K HN 0.107 nan 8.250 nan 0.000 0.528 160 L N 0.201 121.040 121.223 -0.640 0.000 2.599 160 L HA 0.084 4.424 4.340 0.000 0.000 0.230 160 L C 1.029 177.675 176.870 -0.373 0.000 1.141 160 L CA 0.354 54.863 54.840 -0.553 0.000 0.877 160 L CB -0.329 41.492 42.059 -0.396 0.000 1.009 160 L HN 0.373 nan 8.230 nan 0.000 0.447 161 G N 1.123 109.704 108.800 -0.365 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 0.194 174.945 174.900 -0.248 0.000 1.008 161 G CA -0.126 44.820 45.100 -0.257 0.000 0.724 161 G HN 0.325 nan 8.290 nan 0.000 0.514 162 I N 0.368 120.742 120.570 -0.326 0.000 2.496 162 I HA 0.311 4.481 4.170 0.000 0.000 0.285 162 I C 0.699 176.672 176.117 -0.241 0.000 1.080 162 I CA 0.359 61.492 61.300 -0.279 0.000 1.404 162 I CB 0.903 38.654 38.000 -0.415 0.000 1.403 162 I HN 0.201 nan 8.210 nan 0.000 0.539 163 Q N 6.020 125.748 119.800 -0.121 0.000 2.347 163 Q HA 0.341 4.681 4.340 0.000 0.000 0.271 163 Q C -1.037 175.037 176.000 0.123 0.000 1.064 163 Q CA -0.869 54.888 55.803 -0.076 0.000 0.800 163 Q CB 2.812 31.472 28.738 -0.130 0.000 1.304 163 Q HN 0.625 nan 8.270 nan 0.000 0.438 164 E N 2.207 122.572 120.200 0.275 0.000 2.231 164 E HA 0.566 4.916 4.350 0.000 0.000 0.277 164 E C -1.066 175.688 176.600 0.257 0.000 0.999 164 E CA -0.811 55.730 56.400 0.235 0.000 0.827 164 E CB 1.790 31.629 29.700 0.232 0.000 1.101 164 E HN 0.351 nan 8.360 nan 0.000 0.393 165 K N 2.894 123.434 120.400 0.234 0.000 2.587 165 K HA 0.100 4.420 4.320 0.000 0.000 0.256 165 K C -0.830 175.871 176.600 0.167 0.000 0.974 165 K CA -0.436 55.960 56.287 0.182 0.000 0.855 165 K CB 0.912 33.508 32.500 0.160 0.000 1.292 165 K HN 0.844 nan 8.250 nan 0.000 0.444 166 N N 3.046 121.815 118.700 0.115 0.000 2.754 166 N HA -0.203 4.537 4.740 0.000 0.000 0.248 166 N C 0.321 175.887 175.510 0.093 0.000 1.093 166 N CA 1.260 54.363 53.050 0.088 0.000 0.699 166 N CB -0.711 37.827 38.487 0.085 0.000 1.016 166 N HN 1.141 nan 8.380 nan 0.000 0.552 167 G N -0.500 108.374 108.800 0.122 0.000 2.153 167 G HA2 -0.311 3.649 3.960 0.000 0.000 0.252 167 G HA3 -0.311 3.649 3.960 0.000 0.000 0.252 167 G C -0.178 174.834 174.900 0.187 0.000 0.994 167 G CA 1.126 46.311 45.100 0.141 0.000 0.698 167 G HN 0.594 nan 8.290 nan 0.000 0.521 168 K N -0.486 120.003 120.400 0.148 0.000 2.435 168 K HA 0.711 5.031 4.320 0.000 0.000 0.251 168 K C -0.553 176.006 176.600 -0.069 0.000 0.954 168 K CA -1.182 55.108 56.287 0.005 0.000 0.820 168 K CB 1.942 34.393 32.500 -0.081 0.000 1.292 168 K HN 0.001 nan 8.250 nan 0.000 0.436 169 I N 2.573 123.024 120.570 -0.199 0.000 2.362 169 I HA 0.236 4.406 4.170 0.000 0.000 0.289 169 I C -0.099 175.879 176.117 -0.232 0.000 0.994 169 I CA -0.485 60.700 61.300 -0.192 0.000 1.158 169 I CB 0.984 38.850 38.000 -0.223 0.000 1.315 169 I HN 0.461 nan 8.210 nan 0.000 0.451 170 H N 5.322 124.352 119.070 -0.067 0.000 2.467 170 H HA 0.542 5.098 4.556 0.000 0.000 0.326 170 H C -0.780 174.497 175.328 -0.085 0.000 1.094 170 H CA -0.487 55.525 56.048 -0.060 0.000 1.253 170 H CB 2.624 32.356 29.762 -0.050 0.000 1.439 170 H HN 0.219 nan 8.280 nan 0.000 0.479 171 V N 6.090 126.008 119.914 0.006 0.000 2.482 171 V HA 0.187 4.307 4.120 0.000 0.000 0.295 171 V C -2.294 173.786 176.094 -0.023 0.000 1.026 171 V CA -1.886 60.392 62.300 -0.038 0.000 0.856 171 V CB 1.865 33.658 31.823 -0.050 0.000 1.001 171 V HN 0.628 nan 8.190 nan 0.000 0.424 172 P HA 0.274 nan 4.420 nan 0.000 0.271 172 P C -0.646 176.642 177.300 -0.019 0.000 1.226 172 P CA 0.141 63.228 63.100 -0.022 0.000 0.765 172 P CB 1.067 32.751 31.700 -0.026 0.000 0.835 173 V N 1.324 121.230 119.914 -0.014 0.000 2.962 173 V HA 0.415 4.535 4.120 0.000 0.000 0.313 173 V C 1.071 177.156 176.094 -0.015 0.000 1.099 173 V CA -0.697 61.594 62.300 -0.015 0.000 0.971 173 V CB 1.716 33.527 31.823 -0.020 0.000 1.028 173 V HN 0.309 nan 8.190 nan 0.000 0.430 174 V N -0.692 119.212 119.914 -0.015 0.000 3.129 174 V HA 0.723 4.843 4.120 0.000 0.000 0.259 174 V C 0.760 176.842 176.094 -0.021 0.000 1.116 174 V CA 1.189 63.480 62.300 -0.016 0.000 1.127 174 V CB -0.503 31.312 31.823 -0.013 0.000 0.742 174 V HN 2.135 nan 8.190 nan 0.000 0.474 175 A N -0.359 122.446 122.820 -0.026 0.000 2.605 175 A HA 0.711 5.031 4.320 0.000 0.000 0.294 175 A C -1.070 176.490 177.584 -0.041 0.000 1.062 175 A CA -0.953 51.065 52.037 -0.033 0.000 0.682 175 A CB 1.244 20.223 19.000 -0.034 0.000 1.278 175 A HN 0.283 nan 8.150 nan 0.000 0.410 176 K N 1.375 121.748 120.400 -0.045 0.000 2.394 176 K HA 0.607 4.927 4.320 0.000 0.000 0.260 176 K C -1.330 175.224 176.600 -0.076 0.000 0.967 176 K CA -0.155 56.100 56.287 -0.054 0.000 0.855 176 K CB 1.803 34.279 32.500 -0.040 0.000 1.101 176 K HN 0.561 nan 8.250 nan 0.000 0.433 177 I N 5.073 125.580 120.570 -0.106 0.000 2.336 177 I HA 0.252 4.422 4.170 0.000 0.000 0.292 177 I C -2.180 173.819 176.117 -0.197 0.000 0.991 177 I CA -2.520 58.689 61.300 -0.152 0.000 1.227 177 I CB 1.330 39.227 38.000 -0.171 0.000 1.366 177 I HN 0.285 nan 8.210 nan 0.000 0.466 178 P HA 0.090 nan 4.420 nan 0.000 0.272 178 P C 0.434 177.520 177.300 -0.356 0.000 1.223 178 P CA -0.238 62.691 63.100 -0.286 0.000 0.784 178 P CB 0.910 32.359 31.700 -0.418 0.000 0.923 179 A N 2.710 125.417 122.820 -0.188 0.000 1.927 179 A HA -0.261 4.059 4.320 0.000 0.000 0.220 179 A C 1.857 179.386 177.584 -0.092 0.000 1.185 179 A CA 2.003 53.938 52.037 -0.170 0.000 0.639 179 A CB -1.852 17.353 19.000 0.341 0.000 0.820 179 A HN 0.809 nan 8.150 nan 0.000 0.451 180 H N -2.634 116.442 119.070 0.010 0.000 2.546 180 H HA 0.100 4.656 4.556 0.000 0.000 0.277 180 H C 1.172 176.497 175.328 -0.005 0.000 1.004 180 H CA 1.082 57.136 56.048 0.010 0.000 1.231 180 H CB -0.364 29.395 29.762 -0.004 0.000 1.382 180 H HN 0.369 nan 8.280 nan 0.000 0.580 181 M N 0.769 120.199 119.600 -0.285 0.000 2.495 181 M HA 0.179 4.660 4.480 0.000 0.000 0.237 181 M C 0.151 176.379 176.300 -0.119 0.000 1.131 181 M CA 0.108 55.312 55.300 -0.160 0.000 1.032 181 M CB -0.017 32.442 32.600 -0.235 0.000 1.513 181 M HN 0.150 nan 8.290 nan 0.000 0.488 182 M N -0.329 119.202 119.600 -0.115 0.000 2.233 182 M HA 0.480 4.960 4.480 0.000 0.000 0.355 182 M C 0.981 177.320 176.300 0.066 0.000 1.191 182 M CA -0.072 55.178 55.300 -0.084 0.000 1.101 182 M CB 0.797 33.341 32.600 -0.094 0.000 1.592 182 M HN 0.167 nan 8.290 nan 0.000 0.461 183 G N 0.706 109.539 108.800 0.055 0.000 3.359 183 G HA2 0.204 4.164 3.960 0.000 0.000 0.187 183 G HA3 0.204 4.164 3.960 0.000 0.000 0.187 183 G C -0.547 174.405 174.900 0.088 0.000 1.294 183 G CA -0.273 44.865 45.100 0.064 0.000 0.769 183 G HN 0.616 nan 8.290 nan 0.000 0.733 184 S N 0.275 115.946 115.700 -0.050 0.000 2.626 184 S HA 0.371 4.841 4.470 0.000 0.000 0.303 184 S C 1.419 176.094 174.600 0.125 0.000 1.256 184 S CA 1.685 59.835 58.200 -0.084 0.000 1.069 184 S CB -0.200 62.721 63.200 -0.464 0.000 0.807 184 S HN 2.227 nan 8.310 nan 0.000 0.500 185 G N 4.196 113.070 108.800 0.123 0.000 2.259 185 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 185 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 185 G C 0.277 175.210 174.900 0.055 0.000 1.001 185 G CA -0.128 45.060 45.100 0.147 0.000 0.627 185 G HN 0.790 nan 8.290 nan 0.000 0.501 186 I N 1.790 122.422 120.570 0.104 0.000 2.845 186 I HA 0.263 4.433 4.170 0.000 0.000 0.296 186 I C 1.845 177.938 176.117 -0.040 0.000 1.216 186 I CA 2.127 63.421 61.300 -0.010 0.000 1.438 186 I CB 0.350 38.409 38.000 0.099 0.000 1.342 186 I HN 1.206 nan 8.210 nan 0.000 0.577 187 G N 4.039 112.783 108.800 -0.093 0.000 2.176 187 G HA2 -0.233 3.728 3.960 0.000 0.000 0.253 187 G HA3 -0.233 3.728 3.960 0.000 0.000 0.253 187 G C 0.483 175.355 174.900 -0.047 0.000 0.979 187 G CA -0.015 45.051 45.100 -0.057 0.000 0.641 187 G HN 1.069 nan 8.290 nan 0.000 0.530 188 A N 0.280 123.065 122.820 -0.059 0.000 2.555 188 A HA 0.620 4.940 4.320 0.000 0.000 0.233 188 A C 1.750 179.312 177.584 -0.036 0.000 1.060 188 A CA 1.534 53.550 52.037 -0.036 0.000 0.759 188 A CB 0.344 19.326 19.000 -0.030 0.000 0.995 188 A HN 1.325 nan 8.150 nan 0.000 0.506 189 S N 0.087 115.779 115.700 -0.015 0.000 2.382 189 S HA -0.014 4.456 4.470 0.000 0.000 0.228 189 S C 0.943 175.546 174.600 0.005 0.000 1.027 189 S CA 1.573 59.770 58.200 -0.004 0.000 0.991 189 S CB -0.236 62.965 63.200 0.002 0.000 0.823 189 S HN 1.208 nan 8.310 nan 0.000 0.469 190 S N -0.599 115.100 115.700 -0.002 0.000 2.614 190 S HA 0.414 4.884 4.470 0.000 0.000 0.275 190 S C 0.656 175.243 174.600 -0.020 0.000 1.161 190 S CA -0.125 58.076 58.200 0.001 0.000 0.969 190 S CB 1.631 64.841 63.200 0.018 0.000 1.059 190 S HN 0.377 nan 8.310 nan 0.000 0.482 191 S N 3.538 119.211 115.700 -0.045 0.000 2.500 191 S HA -0.023 4.447 4.470 0.000 0.000 0.239 191 S C 1.657 176.247 174.600 -0.016 0.000 0.989 191 S CA 0.748 58.918 58.200 -0.049 0.000 0.951 191 S CB -0.354 62.800 63.200 -0.077 0.000 0.759 191 S HN 0.946 nan 8.310 nan 0.000 0.523 192 A N 1.523 124.336 122.820 -0.013 0.000 2.169 192 A HA 0.238 4.558 4.320 0.000 0.000 0.212 192 A C 2.011 179.607 177.584 0.019 0.000 1.153 192 A CA 0.841 52.877 52.037 -0.002 0.000 0.756 192 A CB -0.326 18.671 19.000 -0.005 0.000 0.813 192 A HN 0.782 nan 8.150 nan 0.000 0.471 193 S N -2.488 113.227 115.700 0.025 0.000 2.846 193 S HA 0.418 4.888 4.470 0.000 0.000 0.249 193 S C 0.107 174.738 174.600 0.053 0.000 1.028 193 S CA 0.375 58.597 58.200 0.037 0.000 1.043 193 S CB 0.018 63.235 63.200 0.029 0.000 0.990 193 S HN 0.317 nan 8.310 nan 0.000 0.564 194 T N 1.834 116.428 114.554 0.067 0.000 2.749 194 T HA 0.451 4.801 4.350 0.000 0.000 0.310 194 T C -2.360 172.427 174.700 0.145 0.000 1.496 194 T CA -0.542 61.621 62.100 0.105 0.000 1.006 194 T CB 1.610 70.529 68.868 0.085 0.000 1.457 194 T HN 0.394 nan 8.240 nan 0.000 0.497 195 D N 0.716 121.245 120.400 0.216 0.000 2.440 195 D HA 0.573 5.213 4.640 0.000 0.000 0.258 195 D C -0.719 175.786 176.300 0.343 0.000 1.092 195 D CA -0.277 53.873 54.000 0.250 0.000 1.016 195 D CB 0.819 41.750 40.800 0.218 0.000 1.141 195 D HN 0.596 nan 8.370 nan 0.000 0.552 196 Y N -2.646 117.703 120.300 0.081 0.000 2.644 196 Y HA 0.611 5.161 4.550 0.000 0.000 0.338 196 Y C -1.655 174.267 175.900 0.036 0.000 1.119 196 Y CA -1.683 56.467 58.100 0.083 0.000 1.060 196 Y CB 0.554 39.060 38.460 0.077 0.000 1.294 196 Y HN 0.054 nan 8.280 nan 0.000 0.472 197 D N 1.647 122.062 120.400 0.025 0.000 2.193 197 D HA 0.400 5.040 4.640 0.000 0.000 0.244 197 D C -0.439 175.748 176.300 -0.188 0.000 1.064 197 D CA -0.099 53.852 54.000 -0.082 0.000 0.845 197 D CB 1.727 42.548 40.800 0.034 0.000 1.148 197 D HN 0.614 nan 8.370 nan 0.000 0.464 198 I N 2.558 123.006 120.570 -0.202 0.000 2.363 198 I HA 0.049 4.219 4.170 0.000 0.000 0.292 198 I C 1.200 177.277 176.117 -0.066 0.000 1.075 198 I CA -0.151 61.054 61.300 -0.160 0.000 1.333 198 I CB 0.348 38.268 38.000 -0.135 0.000 1.415 198 I HN 0.282 nan 8.210 nan 0.000 0.502 199 M N 5.514 125.091 119.600 -0.037 0.000 3.376 199 M HA 0.504 4.984 4.480 0.000 0.000 0.218 199 M C 0.064 176.393 176.300 0.049 0.000 1.295 199 M CA -0.195 55.116 55.300 0.019 0.000 1.386 199 M CB -0.129 32.487 32.600 0.027 0.000 1.205 199 M HN 0.464 nan 8.290 nan 0.000 0.496 200 A N 0.463 123.324 122.820 0.070 0.000 2.274 200 A HA 0.592 4.912 4.320 0.000 0.000 0.309 200 A C 0.869 178.567 177.584 0.191 0.000 1.226 200 A CA -0.743 51.353 52.037 0.098 0.000 0.853 200 A CB 0.681 19.729 19.000 0.080 0.000 1.146 200 A HN 0.591 nan 8.150 nan 0.000 0.518 201 S N 2.104 117.883 115.700 0.131 0.000 2.406 201 S HA -0.015 4.455 4.470 0.000 0.000 0.228 201 S C 0.719 175.396 174.600 0.129 0.000 1.020 201 S CA 0.778 59.078 58.200 0.166 0.000 0.965 201 S CB -0.151 63.100 63.200 0.084 0.000 0.798 201 S HN 0.801 nan 8.310 nan 0.000 0.488 202 N N 0.235 118.871 118.700 -0.107 0.000 2.235 202 N HA 0.256 4.996 4.740 0.000 0.000 0.293 202 N C -2.579 172.581 175.510 -0.583 0.000 1.083 202 N CA -1.556 51.236 53.050 -0.429 0.000 0.801 202 N CB 2.086 40.441 38.487 -0.220 0.000 1.559 202 N HN -0.143 nan 8.380 nan 0.000 0.472 203 P HA -0.141 nan 4.420 nan 0.000 0.216 203 P C 0.624 177.780 177.300 -0.241 0.000 1.150 203 P CA 1.542 64.345 63.100 -0.496 0.000 0.843 203 P CB 0.512 31.969 31.700 -0.406 0.000 0.787 204 E N -0.151 119.921 120.200 -0.214 0.000 2.153 204 E HA -0.154 4.196 4.350 0.000 0.000 0.194 204 E C 1.598 178.143 176.600 -0.092 0.000 0.988 204 E CA 1.019 57.344 56.400 -0.125 0.000 0.811 204 E CB -0.893 28.743 29.700 -0.106 0.000 0.746 204 E HN 0.302 nan 8.360 nan 0.000 0.466 205 D N -0.115 120.226 120.400 -0.099 0.000 2.354 205 D HA -0.126 4.514 4.640 0.000 0.000 0.216 205 D C 0.990 177.264 176.300 -0.043 0.000 0.970 205 D CA 0.861 54.829 54.000 -0.053 0.000 0.905 205 D CB 0.127 40.905 40.800 -0.037 0.000 0.903 205 D HN 0.272 nan 8.370 nan 0.000 0.508 206 L N -1.142 120.043 121.223 -0.063 0.000 2.857 206 L HA 0.291 4.631 4.340 0.000 0.000 0.249 206 L C 1.215 178.056 176.870 -0.049 0.000 1.172 206 L CA -0.070 54.737 54.840 -0.054 0.000 0.980 206 L CB 0.476 42.502 42.059 -0.055 0.000 1.299 206 L HN -0.040 nan 8.230 nan 0.000 0.535 207 G N 1.411 110.182 108.800 -0.049 0.000 2.176 207 G HA2 -0.228 3.732 3.960 0.000 0.000 0.252 207 G HA3 -0.228 3.732 3.960 0.000 0.000 0.252 207 G C 0.049 174.923 174.900 -0.044 0.000 1.024 207 G CA 0.366 45.441 45.100 -0.041 0.000 0.755 207 G HN 0.309 nan 8.290 nan 0.000 0.507 208 V N -4.663 115.217 119.914 -0.057 0.000 3.040 208 V HA 0.943 5.063 4.120 0.000 0.000 0.312 208 V C 0.996 177.047 176.094 -0.071 0.000 1.115 208 V CA -0.155 62.113 62.300 -0.053 0.000 0.998 208 V CB 1.238 33.035 31.823 -0.042 0.000 1.042 208 V HN 1.262 nan 8.190 nan 0.000 0.433 209 A N 0.698 123.483 122.820 -0.059 0.000 2.016 209 A HA 0.275 4.595 4.320 0.000 0.000 0.217 209 A C 0.691 178.229 177.584 -0.077 0.000 1.162 209 A CA 1.810 53.807 52.037 -0.067 0.000 0.662 209 A CB -0.486 18.484 19.000 -0.049 0.000 0.812 209 A HN 1.078 nan 8.150 nan 0.000 0.450 210 D N -2.796 117.572 120.400 -0.053 0.000 2.609 210 D HA 0.532 5.172 4.640 0.000 0.000 0.239 210 D C -1.780 174.537 176.300 0.028 0.000 1.229 210 D CA -0.363 53.626 54.000 -0.019 0.000 0.808 210 D CB 1.495 42.295 40.800 -0.000 0.000 1.448 210 D HN 0.013 nan 8.370 nan 0.000 0.433 211 L N 1.581 122.880 121.223 0.128 0.000 2.409 211 L HA 0.558 4.898 4.340 0.000 0.000 0.272 211 L C -1.126 175.828 176.870 0.139 0.000 0.980 211 L CA -0.334 54.590 54.840 0.141 0.000 0.826 211 L CB 1.556 43.753 42.059 0.229 0.000 1.268 211 L HN 0.341 nan 8.230 nan 0.000 0.407 212 K N 4.752 125.194 120.400 0.070 0.000 2.123 212 K HA 0.576 4.896 4.320 0.000 0.000 0.259 212 K C -0.924 175.693 176.600 0.028 0.000 0.960 212 K CA -0.796 55.527 56.287 0.060 0.000 0.872 212 K CB 1.544 34.067 32.500 0.039 0.000 1.079 212 K HN 0.531 nan 8.250 nan 0.000 0.440 213 L N 1.847 123.092 121.223 0.037 0.000 2.559 213 L HA -0.029 4.311 4.340 0.000 0.000 0.274 213 L C 1.328 178.199 176.870 0.001 0.000 1.205 213 L CA 0.939 55.785 54.840 0.011 0.000 0.907 213 L CB -0.180 41.898 42.059 0.030 0.000 1.153 213 L HN 1.117 nan 8.230 nan 0.000 0.490 214 G N 1.552 110.345 108.800 -0.012 0.000 2.194 214 G HA2 -0.222 3.738 3.960 0.000 0.000 0.236 214 G HA3 -0.222 3.738 3.960 0.000 0.000 0.236 214 G C 0.074 174.967 174.900 -0.012 0.000 0.987 214 G CA -0.301 44.789 45.100 -0.015 0.000 0.635 214 G HN 0.599 nan 8.290 nan 0.000 0.520 215 D N 0.457 120.849 120.400 -0.013 0.000 2.399 215 D HA 0.476 5.116 4.640 0.000 0.000 0.241 215 D C 0.883 177.178 176.300 -0.008 0.000 1.133 215 D CA 0.163 54.157 54.000 -0.010 0.000 0.890 215 D CB 0.820 41.615 40.800 -0.008 0.000 1.201 215 D HN 0.343 nan 8.370 nan 0.000 0.432 216 I N 1.959 122.528 120.570 -0.001 0.000 2.331 216 I HA 0.245 4.415 4.170 0.000 0.000 0.292 216 I C 0.199 176.307 176.117 -0.015 0.000 0.998 216 I CA -0.626 60.672 61.300 -0.003 0.000 1.267 216 I CB 1.122 39.126 38.000 0.006 0.000 1.386 216 I HN 0.061 nan 8.210 nan 0.000 0.476 217 V N 2.820 122.719 119.914 -0.024 0.000 3.040 217 V HA 0.963 5.083 4.120 0.000 0.000 0.312 217 V C -0.297 175.776 176.094 -0.036 0.000 1.115 217 V CA -0.847 61.432 62.300 -0.036 0.000 0.998 217 V CB 1.678 33.468 31.823 -0.053 0.000 1.042 217 V HN 0.754 nan 8.190 nan 0.000 0.433 218 A N 2.749 125.544 122.820 -0.042 0.000 2.312 218 A HA 0.915 5.235 4.320 0.000 0.000 0.328 218 A C -0.542 177.004 177.584 -0.063 0.000 1.158 218 A CA -0.776 51.236 52.037 -0.040 0.000 0.821 218 A CB 0.800 19.778 19.000 -0.036 0.000 1.170 218 A HN 0.916 nan 8.150 nan 0.000 0.490 219 I N 1.807 122.343 120.570 -0.056 0.000 2.382 219 I HA 0.206 4.376 4.170 0.000 0.000 0.286 219 I C -0.161 175.916 176.117 -0.067 0.000 1.002 219 I CA -0.207 61.034 61.300 -0.098 0.000 1.135 219 I CB 1.750 39.696 38.000 -0.090 0.000 1.288 219 I HN 0.713 nan 8.210 nan 0.000 0.448 220 Q N 5.168 124.913 119.800 -0.093 0.000 2.288 220 Q HA 0.161 4.501 4.340 0.000 0.000 0.254 220 Q C -0.437 175.550 176.000 -0.021 0.000 0.932 220 Q CA -0.286 55.489 55.803 -0.048 0.000 0.902 220 Q CB 0.816 29.531 28.738 -0.039 0.000 1.203 220 Q HN 0.523 nan 8.270 nan 0.000 0.415 221 D N 0.860 121.255 120.400 -0.008 0.000 2.981 221 D HA -0.184 4.456 4.640 0.000 0.000 0.223 221 D C -0.806 175.533 176.300 0.065 0.000 1.151 221 D CA 1.151 55.111 54.000 -0.067 0.000 0.827 221 D CB -1.270 39.482 40.800 -0.080 0.000 1.101 221 D HN 0.611 nan 8.370 nan 0.000 0.426 222 H N 0.080 119.123 119.070 -0.046 0.000 2.529 222 H HA 0.361 4.918 4.556 0.000 0.000 0.348 222 H C -0.541 174.780 175.328 -0.011 0.000 1.079 222 H CA -0.863 55.192 56.048 0.011 0.000 1.198 222 H CB 1.792 31.633 29.762 0.132 0.000 1.521 222 H HN -0.102 nan 8.280 nan 0.000 0.514 223 D N 1.729 122.136 120.400 0.013 0.000 2.193 223 D HA 0.108 4.748 4.640 0.000 0.000 0.244 223 D C -0.065 176.205 176.300 -0.050 0.000 1.064 223 D CA -0.385 53.600 54.000 -0.024 0.000 0.845 223 D CB 0.876 41.649 40.800 -0.046 0.000 1.148 223 D HN 0.463 nan 8.370 nan 0.000 0.464 224 N N 2.347 121.013 118.700 -0.057 0.000 2.433 224 N HA 0.062 4.802 4.740 0.000 0.000 0.270 224 N C 0.346 175.755 175.510 -0.169 0.000 1.354 224 N CA -0.075 52.918 53.050 -0.095 0.000 0.889 224 N CB 0.951 39.416 38.487 -0.036 0.000 1.285 224 N HN 0.218 nan 8.380 nan 0.000 0.503 225 S N -0.105 115.455 115.700 -0.233 0.000 2.368 225 S HA -0.013 4.457 4.470 0.000 0.000 0.224 225 S C 0.739 174.800 174.600 -0.899 0.000 1.029 225 S CA 1.372 59.249 58.200 -0.537 0.000 0.988 225 S CB 0.182 63.077 63.200 -0.508 0.000 0.838 225 S HN 0.413 nan 8.310 nan 0.000 0.462 226 Y N 0.109 120.381 120.300 -0.047 0.000 3.057 226 Y HA 0.484 5.034 4.550 0.000 0.000 0.148 226 Y C 1.678 177.542 175.900 -0.059 0.000 0.877 226 Y CA -0.499 57.574 58.100 -0.045 0.000 1.833 226 Y CB -0.925 37.512 38.460 -0.039 0.000 1.278 226 Y HN 0.187 nan 8.280 nan 0.000 0.357 227 G N 0.837 109.696 108.800 0.099 0.000 2.684 227 G HA2 0.372 4.332 3.960 0.000 0.000 0.255 227 G HA3 0.372 4.332 3.960 0.000 0.000 0.255 227 G C -0.905 173.935 174.900 -0.099 0.000 1.219 227 G CA -0.296 44.798 45.100 -0.010 0.000 0.901 227 G HN 0.065 nan 8.290 nan 0.000 0.548 228 V N 0.649 120.459 119.914 -0.173 0.000 2.465 228 V HA 0.566 4.686 4.120 0.000 0.000 0.279 228 V C 1.173 177.030 176.094 -0.394 0.000 1.045 228 V CA 0.986 63.073 62.300 -0.355 0.000 0.938 228 V CB 0.574 32.117 31.823 -0.467 0.000 0.986 228 V HN 1.781 nan 8.190 nan 0.000 0.467 229 G N 3.860 112.386 108.800 -0.456 0.000 2.171 229 G HA2 -0.223 3.738 3.960 0.000 0.000 0.238 229 G HA3 -0.223 3.738 3.960 0.000 0.000 0.238 229 G C 0.020 174.600 174.900 -0.534 0.000 1.039 229 G CA 0.148 44.950 45.100 -0.498 0.000 0.759 229 G HN 0.859 nan 8.290 nan 0.000 0.501 230 K N 0.586 120.783 120.400 -0.338 0.000 2.363 230 K HA 0.376 4.696 4.320 0.000 0.000 0.289 230 K C 0.328 176.795 176.600 -0.222 0.000 1.063 230 K CA -0.868 55.300 56.287 -0.199 0.000 0.967 230 K CB -0.280 32.162 32.500 -0.095 0.000 0.987 230 K HN 0.382 nan 8.250 nan 0.000 0.473 231 Y N 4.823 124.995 120.300 -0.213 0.000 2.544 231 Y HA 0.128 4.678 4.550 0.000 0.000 0.330 231 Y C -0.236 175.676 175.900 0.019 0.000 1.136 231 Y CA 0.389 58.478 58.100 -0.018 0.000 1.417 231 Y CB 0.417 38.916 38.460 0.065 0.000 1.229 231 Y HN 0.672 nan 8.280 nan 0.000 0.532 232 R N 5.780 125.855 120.500 -0.707 0.000 2.508 232 R HA 0.260 4.600 4.340 0.000 0.000 0.283 232 R C -1.517 174.409 176.300 -0.623 0.000 1.120 232 R CA -1.070 54.706 56.100 -0.540 0.000 0.958 232 R CB 0.970 31.149 30.300 -0.203 0.000 1.215 232 R HN 0.652 nan 8.270 nan 0.000 0.427 233 K N 2.493 122.584 120.400 -0.515 0.000 2.436 233 K HA 0.200 4.520 4.320 0.000 0.000 0.282 233 K C 0.795 177.309 176.600 -0.143 0.000 1.044 233 K CA 1.826 57.953 56.287 -0.265 0.000 1.028 233 K CB 0.441 32.916 32.500 -0.042 0.000 0.919 233 K HN 0.787 nan 8.250 nan 0.000 0.474 234 G N 2.116 110.850 108.800 -0.110 0.000 2.213 234 G HA2 -0.250 3.710 3.960 0.000 0.000 0.236 234 G HA3 -0.250 3.710 3.960 0.000 0.000 0.236 234 G C 0.253 175.114 174.900 -0.064 0.000 0.991 234 G CA -0.058 45.004 45.100 -0.064 0.000 0.629 234 G HN 0.945 nan 8.290 nan 0.000 0.517 235 A N -0.568 122.198 122.820 -0.090 0.000 2.366 235 A HA 0.786 5.106 4.320 0.000 0.000 0.249 235 A C 0.375 177.938 177.584 -0.035 0.000 1.084 235 A CA 0.611 52.613 52.037 -0.059 0.000 0.794 235 A CB 1.417 20.380 19.000 -0.063 0.000 1.034 235 A HN 1.802 nan 8.150 nan 0.000 0.491 236 V N 0.834 120.737 119.914 -0.019 0.000 2.971 236 V HA 0.727 4.847 4.120 0.000 0.000 0.309 236 V C -0.363 175.737 176.094 0.009 0.000 1.130 236 V CA -0.228 62.069 62.300 -0.006 0.000 0.964 236 V CB 2.452 34.261 31.823 -0.023 0.000 1.029 236 V HN 1.071 nan 8.190 nan 0.000 0.427 237 S N 6.018 121.735 115.700 0.029 0.000 2.600 237 S HA 0.784 5.254 4.470 0.000 0.000 0.300 237 S C -1.149 173.463 174.600 0.020 0.000 1.087 237 S CA -0.612 57.611 58.200 0.039 0.000 0.965 237 S CB 1.698 64.958 63.200 0.100 0.000 1.089 237 S HN 0.648 nan 8.310 nan 0.000 0.496 238 I N 1.629 122.211 120.570 0.021 0.000 2.509 238 I HA 0.754 4.924 4.170 0.000 0.000 0.293 238 I C 0.569 176.701 176.117 0.026 0.000 1.020 238 I CA -0.270 61.038 61.300 0.012 0.000 1.088 238 I CB 1.098 39.106 38.000 0.013 0.000 1.267 238 I HN 0.828 nan 8.210 nan 0.000 0.430 239 G N 4.183 112.991 108.800 0.012 0.000 2.687 239 G HA2 0.664 4.624 3.960 0.000 0.000 0.291 239 G HA3 0.664 4.624 3.960 0.000 0.000 0.291 239 G C -1.842 173.059 174.900 0.001 0.000 1.420 239 G CA -0.432 44.679 45.100 0.018 0.000 0.796 239 G HN 0.280 nan 8.290 nan 0.000 0.485 240 V N 0.113 120.028 119.914 0.003 0.000 2.555 240 V HA 0.480 4.600 4.120 0.000 0.000 0.302 240 V C 0.072 176.146 176.094 -0.032 0.000 1.038 240 V CA -0.748 61.549 62.300 -0.005 0.000 0.887 240 V CB 1.694 33.525 31.823 0.014 0.000 0.991 240 V HN 0.571 nan 8.190 nan 0.000 0.434 241 V N 5.521 125.406 119.914 -0.049 0.000 2.488 241 V HA 0.159 4.279 4.120 0.000 0.000 0.277 241 V C 0.910 176.955 176.094 -0.081 0.000 1.046 241 V CA 0.521 62.765 62.300 -0.093 0.000 0.986 241 V CB 1.314 33.085 31.823 -0.086 0.000 0.989 241 V HN 0.854 nan 8.190 nan 0.000 0.475 242 V N 1.670 121.509 119.914 -0.126 0.000 3.572 242 V HA 0.406 4.526 4.120 0.000 0.000 0.260 242 V C 0.341 176.423 176.094 -0.021 0.000 1.324 242 V CA 0.813 63.082 62.300 -0.051 0.000 1.068 242 V CB -0.368 31.457 31.823 0.004 0.000 0.837 242 V HN 1.019 nan 8.190 nan 0.000 0.450 243 H N -0.532 118.474 119.070 -0.107 0.000 2.966 243 H HA 0.811 5.367 4.556 0.000 0.000 0.330 243 H C -0.108 175.127 175.328 -0.156 0.000 1.292 243 H CA -0.205 55.763 56.048 -0.134 0.000 1.127 243 H CB 0.966 30.609 29.762 -0.198 0.000 1.863 243 H HN 0.230 nan 8.280 nan 0.000 0.543 244 S N 0.797 116.574 115.700 0.129 0.000 2.634 244 S HA 0.618 5.088 4.470 0.000 0.000 0.261 244 S C 0.680 175.242 174.600 -0.063 0.000 1.271 244 S CA -0.428 57.775 58.200 0.004 0.000 0.985 244 S CB 0.327 63.554 63.200 0.045 0.000 0.968 244 S HN 1.093 nan 8.310 nan 0.000 0.568 245 A N -0.030 122.643 122.820 -0.246 0.000 2.409 245 A HA 0.487 4.808 4.320 0.000 0.000 0.246 245 A C 0.269 177.776 177.584 -0.127 0.000 1.099 245 A CA -0.330 51.531 52.037 -0.294 0.000 0.789 245 A CB -0.852 17.900 19.000 -0.414 0.000 1.053 245 A HN 1.012 nan 8.150 nan 0.000 0.503 246 C N -0.966 118.273 119.300 -0.103 0.000 2.898 246 C HA 0.536 4.996 4.460 0.000 0.000 0.304 246 C C 1.538 176.539 174.990 0.020 0.000 1.237 246 C CA 0.032 58.989 59.018 -0.102 0.000 1.529 246 C CB 1.301 28.861 27.740 -0.300 0.000 2.021 246 C HN 1.003 nan 8.230 nan 0.000 0.474 247 V N -0.645 119.298 119.914 0.049 0.000 3.471 247 V HA 0.157 4.277 4.120 0.000 0.000 0.258 247 V C 0.750 176.895 176.094 0.085 0.000 1.192 247 V CA 0.758 63.101 62.300 0.073 0.000 1.116 247 V CB -0.392 31.476 31.823 0.074 0.000 0.792 247 V HN 0.703 nan 8.190 nan 0.000 0.459 248 S N 1.447 117.206 115.700 0.098 0.000 2.610 248 S HA 0.761 5.231 4.470 0.000 0.000 0.273 248 S C 0.495 175.214 174.600 0.198 0.000 1.274 248 S CA 0.075 58.353 58.200 0.130 0.000 1.023 248 S CB 1.335 64.596 63.200 0.101 0.000 0.962 248 S HN 0.903 nan 8.310 nan 0.000 0.523 249 A N 1.207 124.129 122.820 0.170 0.000 2.546 249 A HA 0.472 4.792 4.320 0.000 0.000 0.243 249 A C 1.487 179.185 177.584 0.190 0.000 1.063 249 A CA 0.389 52.516 52.037 0.150 0.000 0.757 249 A CB -1.162 17.900 19.000 0.103 0.000 0.991 249 A HN 1.804 nan 8.150 nan 0.000 0.503 250 G N 1.576 110.445 108.800 0.116 0.000 2.176 250 G HA2 -0.187 3.773 3.960 0.000 0.000 0.253 250 G HA3 -0.187 3.773 3.960 0.000 0.000 0.253 250 G C 0.210 175.082 174.900 -0.048 0.000 0.979 250 G CA 0.534 45.649 45.100 0.024 0.000 0.641 250 G HN 1.059 nan 8.290 nan 0.000 0.530 251 H N -0.102 119.019 119.070 0.085 0.000 2.710 251 H HA 0.692 5.248 4.556 0.000 0.000 0.361 251 H C 0.583 175.913 175.328 0.004 0.000 1.175 251 H CA 0.271 56.364 56.048 0.075 0.000 1.206 251 H CB 1.931 31.763 29.762 0.117 0.000 1.750 251 H HN 0.880 nan 8.280 nan 0.000 0.553 252 G N 0.542 109.396 108.800 0.089 0.000 2.325 252 G HA2 0.128 4.088 3.960 0.000 0.000 0.295 252 G HA3 0.128 4.088 3.960 0.000 0.000 0.295 252 G C -3.180 171.645 174.900 -0.126 0.000 1.274 252 G CA -1.034 44.049 45.100 -0.029 0.000 0.857 252 G HN 0.230 nan 8.290 nan 0.000 0.499 253 P HA 0.311 nan 4.420 nan 0.000 0.261 253 P C 0.608 177.592 177.300 -0.528 0.000 1.183 253 P CA 0.635 63.478 63.100 -0.427 0.000 0.761 253 P CB 0.726 32.225 31.700 -0.335 0.000 0.785 254 G N 2.326 110.487 108.800 -1.066 0.000 2.476 254 G HA2 0.466 4.426 3.960 0.000 0.000 0.269 254 G HA3 0.466 4.426 3.960 0.000 0.000 0.269 254 G C -0.960 173.735 174.900 -0.342 0.000 1.195 254 G CA -0.274 44.436 45.100 -0.651 0.000 0.843 254 G HN 0.366 nan 8.290 nan 0.000 0.545 255 V N 1.364 121.176 119.914 -0.170 0.000 2.638 255 V HA 0.346 4.466 4.120 0.000 0.000 0.306 255 V C -0.252 175.867 176.094 0.043 0.000 1.052 255 V CA -0.694 61.550 62.300 -0.094 0.000 0.885 255 V CB 1.949 33.677 31.823 -0.158 0.000 0.999 255 V HN 0.545 nan 8.190 nan 0.000 0.424 256 V N 5.443 125.386 119.914 0.049 0.000 2.370 256 V HA 0.357 4.477 4.120 0.000 0.000 0.279 256 V C 0.158 176.300 176.094 0.080 0.000 1.029 256 V CA -0.553 61.800 62.300 0.089 0.000 0.870 256 V CB 1.779 33.645 31.823 0.072 0.000 0.984 256 V HN 0.631 nan 8.190 nan 0.000 0.451 257 V N 6.819 126.796 119.914 0.106 0.000 2.614 257 V HA 0.184 4.304 4.120 0.000 0.000 0.291 257 V C 1.044 177.163 176.094 0.041 0.000 1.049 257 V CA 0.427 62.778 62.300 0.085 0.000 1.038 257 V CB 1.200 33.081 31.823 0.096 0.000 0.980 257 V HN 0.901 nan 8.190 nan 0.000 0.481 258 I N 1.382 121.972 120.570 0.033 0.000 4.403 258 I HA 0.517 4.687 4.170 0.000 0.000 0.331 258 I C 0.250 176.374 176.117 0.011 0.000 1.327 258 I CA 0.285 61.598 61.300 0.021 0.000 1.175 258 I CB 0.527 38.561 38.000 0.056 0.000 1.165 258 I HN 0.576 nan 8.210 nan 0.000 0.413 259 M N 1.050 120.658 119.600 0.014 0.000 2.414 259 M HA 0.500 4.980 4.480 0.000 0.000 0.287 259 M C -1.669 174.626 176.300 -0.009 0.000 1.181 259 M CA -0.107 55.194 55.300 0.003 0.000 0.933 259 M CB 2.492 35.122 32.600 0.050 0.000 1.732 259 M HN 0.049 nan 8.290 nan 0.000 0.486 260 T N 2.246 116.780 114.554 -0.034 0.000 2.942 260 T HA 0.910 5.260 4.350 0.000 0.000 0.327 260 T C -0.800 173.872 174.700 -0.046 0.000 1.360 260 T CA 0.499 62.578 62.100 -0.035 0.000 1.055 260 T CB 1.883 70.721 68.868 -0.050 0.000 1.261 260 T HN 1.227 nan 8.240 nan 0.000 0.485 261 G N 2.441 111.219 108.800 -0.036 0.000 2.404 261 G HA2 0.360 4.320 3.960 0.000 0.000 0.253 261 G HA3 0.360 4.320 3.960 0.000 0.000 0.253 261 G C -1.796 173.087 174.900 -0.028 0.000 1.253 261 G CA -0.379 44.702 45.100 -0.032 0.000 0.917 261 G HN 0.849 nan 8.290 nan 0.000 0.480 262 D N -0.240 120.145 120.400 -0.024 0.000 2.225 262 D HA 0.415 5.055 4.640 0.000 0.000 0.249 262 D C 1.731 178.013 176.300 -0.031 0.000 1.052 262 D CA 0.202 54.186 54.000 -0.026 0.000 0.909 262 D CB 1.403 42.193 40.800 -0.017 0.000 1.186 262 D HN 0.569 nan 8.370 nan 0.000 0.431 263 E N 1.184 121.364 120.200 -0.033 0.000 2.267 263 E HA -0.255 4.095 4.350 0.000 0.000 0.197 263 E C 1.351 177.928 176.600 -0.039 0.000 0.998 263 E CA 1.264 57.641 56.400 -0.037 0.000 0.830 263 E CB -0.213 29.469 29.700 -0.031 0.000 0.751 263 E HN 0.366 nan 8.360 nan 0.000 0.491 264 S N 0.372 116.056 115.700 -0.028 0.000 2.447 264 S HA -0.065 4.405 4.470 0.000 0.000 0.233 264 S C 1.696 176.278 174.600 -0.030 0.000 1.006 264 S CA 0.641 58.827 58.200 -0.023 0.000 0.957 264 S CB 0.091 63.285 63.200 -0.010 0.000 0.773 264 S HN 0.168 nan 8.310 nan 0.000 0.507 265 K N 0.257 120.636 120.400 -0.035 0.000 2.367 265 K HA 0.427 4.747 4.320 0.000 0.000 0.198 265 K C 0.306 176.852 176.600 -0.090 0.000 1.132 265 K CA 0.207 56.472 56.287 -0.037 0.000 0.941 265 K CB 0.339 32.839 32.500 0.000 0.000 1.052 265 K HN 0.423 nan 8.250 nan 0.000 0.507 266 I N 2.530 123.047 120.570 -0.087 0.000 2.339 266 I HA 0.193 4.363 4.170 0.000 0.000 0.290 266 I C -0.805 175.236 176.117 -0.126 0.000 0.994 266 I CA -0.886 60.349 61.300 -0.109 0.000 1.191 266 I CB 1.085 39.044 38.000 -0.069 0.000 1.343 266 I HN -0.226 nan 8.210 nan 0.000 0.458 267 L N 9.208 130.316 121.223 -0.191 0.000 2.384 267 L HA 0.454 4.794 4.340 0.000 0.000 0.261 267 L C -2.370 174.439 176.870 -0.102 0.000 1.024 267 L CA -1.477 53.248 54.840 -0.191 0.000 0.899 267 L CB 0.873 42.682 42.059 -0.418 0.000 1.243 267 L HN 0.294 nan 8.230 nan 0.000 0.449 268 P HA 0.176 nan 4.420 nan 0.000 0.271 268 P C -0.743 176.559 177.300 0.003 0.000 1.216 268 P CA -0.203 62.882 63.100 -0.025 0.000 0.771 268 P CB 0.737 32.421 31.700 -0.027 0.000 0.864 269 E N 1.827 122.036 120.200 0.015 0.000 2.182 269 E HA 0.155 4.505 4.350 0.000 0.000 0.258 269 E C -0.397 176.205 176.600 0.003 0.000 0.879 269 E CA -0.595 55.820 56.400 0.025 0.000 0.754 269 E CB 1.444 31.172 29.700 0.047 0.000 1.162 269 E HN 0.470 nan 8.360 nan 0.000 0.419 270 E N 2.597 122.796 120.200 -0.001 0.000 2.299 270 E HA 0.246 4.596 4.350 0.000 0.000 0.272 270 E C -0.288 176.306 176.600 -0.010 0.000 1.043 270 E CA -0.421 55.974 56.400 -0.009 0.000 0.895 270 E CB 0.583 30.277 29.700 -0.011 0.000 1.011 270 E HN 0.294 nan 8.360 nan 0.000 0.432 271 V N 0.989 120.896 119.914 -0.012 0.000 3.141 271 V HA 0.368 4.488 4.120 0.000 0.000 0.312 271 V C 0.644 176.729 176.094 -0.015 0.000 1.157 271 V CA -0.690 61.602 62.300 -0.013 0.000 1.041 271 V CB 1.855 33.671 31.823 -0.013 0.000 1.071 271 V HN 0.805 nan 8.190 nan 0.000 0.441 272 E N 0.141 120.331 120.200 -0.016 0.000 2.107 272 E HA 0.085 4.435 4.350 0.000 0.000 0.191 272 E C 0.863 177.452 176.600 -0.020 0.000 0.982 272 E CA 0.886 57.276 56.400 -0.018 0.000 0.809 272 E CB 0.291 29.979 29.700 -0.019 0.000 0.756 272 E HN 0.587 nan 8.360 nan 0.000 0.459 273 R N -0.647 119.841 120.500 -0.020 0.000 2.604 273 R HA 0.571 4.911 4.340 0.000 0.000 0.281 273 R C -1.982 174.310 176.300 -0.014 0.000 1.020 273 R CA -0.312 55.774 56.100 -0.025 0.000 0.899 273 R CB 1.913 32.190 30.300 -0.038 0.000 1.205 273 R HN -0.020 nan 8.270 nan 0.000 0.450 274 A N 4.343 127.156 122.820 -0.011 0.000 2.839 274 A HA 0.292 4.612 4.320 0.000 0.000 0.303 274 A C -1.718 175.872 177.584 0.010 0.000 1.181 274 A CA -0.727 51.322 52.037 0.019 0.000 0.808 274 A CB 0.731 19.741 19.000 0.017 0.000 1.391 274 A HN 0.647 nan 8.150 nan 0.000 0.433 275 N N 2.665 121.350 118.700 -0.024 0.000 2.371 275 N HA 0.264 5.004 4.740 0.000 0.000 0.291 275 N C 0.945 176.390 175.510 -0.109 0.000 1.053 275 N CA -0.426 52.589 53.050 -0.059 0.000 0.870 275 N CB 1.648 40.079 38.487 -0.093 0.000 1.503 275 N HN 0.669 nan 8.380 nan 0.000 0.485 276 I N 1.282 121.849 120.570 -0.006 0.000 2.530 276 I HA -0.183 3.987 4.170 0.000 0.000 0.257 276 I C 1.718 177.763 176.117 -0.119 0.000 1.179 276 I CA 1.368 62.702 61.300 0.056 0.000 1.440 276 I CB -0.261 37.774 38.000 0.058 0.000 1.087 276 I HN 0.395 nan 8.210 nan 0.000 0.440 277 S N 0.660 116.243 115.700 -0.194 0.000 2.447 277 S HA -0.162 4.308 4.470 0.000 0.000 0.233 277 S C 1.441 175.846 174.600 -0.325 0.000 1.006 277 S CA 1.089 59.142 58.200 -0.245 0.000 0.957 277 S CB -0.578 62.498 63.200 -0.206 0.000 0.773 277 S HN 0.489 nan 8.310 nan 0.000 0.507 278 D N 0.857 120.943 120.400 -0.524 0.000 2.263 278 D HA -0.042 4.598 4.640 0.000 0.000 0.208 278 D C 0.484 176.426 176.300 -0.597 0.000 0.971 278 D CA 1.020 54.632 54.000 -0.646 0.000 0.867 278 D CB -0.216 40.039 40.800 -0.907 0.000 0.929 278 D HN 0.671 nan 8.370 nan 0.000 0.492 279 Y N -0.815 119.401 120.300 -0.140 0.000 2.531 279 Y HA 0.341 4.891 4.550 0.000 0.000 0.249 279 Y C 1.694 177.436 175.900 -0.263 0.000 1.168 279 Y CA -0.165 57.837 58.100 -0.164 0.000 1.226 279 Y CB 0.354 38.724 38.460 -0.151 0.000 1.177 279 Y HN -0.120 nan 8.280 nan 0.000 0.527 280 L N -2.167 118.925 121.223 -0.218 0.000 2.678 280 L HA 0.217 4.557 4.340 0.000 0.000 0.187 280 L C 0.610 177.370 176.870 -0.183 0.000 1.073 280 L CA -0.046 54.514 54.840 -0.467 0.000 0.883 280 L CB -0.253 41.460 42.059 -0.576 0.000 1.501 280 L HN -0.242 nan 8.230 nan 0.000 0.488 281 V N 0.000 119.822 119.914 -0.153 0.000 2.409 281 V HA 0.000 4.120 4.120 0.000 0.000 0.244 281 V CA 0.000 62.268 62.300 -0.053 0.000 1.235 281 V CB 0.000 31.717 31.823 -0.177 0.000 1.184 281 V HN 0.000 nan 8.190 nan 0.000 0.556