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 2ggc_1_A DATA FIRST_RESID 2 DATA SEQUENCE AISIKTPEDI EKMRVAGRLA AEVLEMIEPY VKPGVSTGEL DRICNDYIVN DATA SEQUENCE EQHAVSACLG YHGYPKSVCI SINEVVCHGI PDDAKLLKDG DIVNIDVTVI DATA SEQUENCE KDGFHGDTSK MFIVGKPTIM GERLCRITQE SLYLALRMVK PGINLREIGA DATA SEQUENCE AIQKFVEAEG FSVVREYCGH GIGRGFHEEP QVLHYDSRET NVVLKPGMTF DATA SEQUENCE TIEPMVNAGK KEIRTMKDGW TVKTKDRSLS AQYEHTIVVT DNGCEILTLR DATA SEQUENCE KDDTIPAIIS HDE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.608 177.584 0.039 0.000 1.274 2 A CA 0.000 52.055 52.037 0.029 0.000 0.836 2 A CB 0.000 19.018 19.000 0.030 0.000 0.831 3 I N 2.589 123.183 120.570 0.039 0.000 2.325 3 I HA 0.334 4.646 4.170 0.238 0.000 0.291 3 I C 1.006 177.160 176.117 0.063 0.000 1.019 3 I CA -0.179 61.153 61.300 0.054 0.000 1.302 3 I CB 1.617 39.644 38.000 0.045 0.000 1.401 3 I HN 0.699 nan 8.210 nan 0.000 0.485 4 S N 7.065 122.812 115.700 0.078 0.000 2.584 4 S HA 0.515 5.128 4.470 0.238 0.000 0.273 4 S C -0.269 174.385 174.600 0.090 0.000 1.311 4 S CA -0.830 57.419 58.200 0.081 0.000 1.034 4 S CB 1.426 64.681 63.200 0.091 0.000 0.939 4 S HN 0.336 nan 8.310 nan 0.000 0.513 5 I N 2.007 122.623 120.570 0.078 0.000 2.321 5 I HA 0.379 4.691 4.170 0.238 0.000 0.291 5 I C 0.106 176.270 176.117 0.078 0.000 0.998 5 I CA -0.731 60.612 61.300 0.072 0.000 1.227 5 I CB 1.035 39.067 38.000 0.054 0.000 1.368 5 I HN 0.622 nan 8.210 nan 0.000 0.466 6 K N 3.979 124.426 120.400 0.078 0.000 2.298 6 K HA 0.259 4.722 4.320 0.238 0.000 0.280 6 K C 0.592 177.213 176.600 0.035 0.000 1.032 6 K CA -0.228 56.104 56.287 0.075 0.000 0.958 6 K CB 0.567 33.101 32.500 0.057 0.000 0.978 6 K HN 0.755 nan 8.250 nan 0.000 0.472 7 T N 0.131 114.705 114.554 0.033 0.000 2.766 7 T HA 0.155 4.648 4.350 0.238 0.000 0.295 7 T C -1.649 173.035 174.700 -0.027 0.000 1.024 7 T CA -1.468 60.638 62.100 0.010 0.000 1.018 7 T CB 0.619 69.500 68.868 0.021 0.000 1.002 7 T HN 0.270 nan 8.240 nan 0.000 0.532 8 P HA -0.112 nan 4.420 nan 0.000 0.216 8 P C 1.479 178.736 177.300 -0.071 0.000 1.153 8 P CA 1.197 64.270 63.100 -0.044 0.000 0.858 8 P CB 0.050 31.733 31.700 -0.029 0.000 0.789 9 E N -0.375 119.788 120.200 -0.062 0.000 2.077 9 E HA -0.212 4.280 4.350 0.238 0.000 0.193 9 E C 1.395 177.888 176.600 -0.178 0.000 0.989 9 E CA 1.249 57.599 56.400 -0.083 0.000 0.800 9 E CB -0.367 29.310 29.700 -0.038 0.000 0.746 9 E HN 0.122 nan 8.360 nan 0.000 0.452 10 D N 0.608 120.889 120.400 -0.198 0.000 2.123 10 D HA -0.172 4.611 4.640 0.238 0.000 0.196 10 D C 2.041 178.005 176.300 -0.558 0.000 0.992 10 D CA 1.070 54.778 54.000 -0.486 0.000 0.833 10 D CB -0.246 40.448 40.800 -0.177 0.000 0.954 10 D HN 0.331 nan 8.370 nan 0.000 0.455 11 I N 0.615 121.023 120.570 -0.270 0.000 2.226 11 I HA -0.241 4.072 4.170 0.238 0.000 0.245 11 I C 2.359 178.354 176.117 -0.204 0.000 1.100 11 I CA 0.923 62.102 61.300 -0.202 0.000 1.374 11 I CB -0.116 37.818 38.000 -0.110 0.000 1.057 11 I HN -0.092 nan 8.210 nan 0.000 0.413 12 E N 1.693 121.783 120.200 -0.183 0.000 2.077 12 E HA -0.224 4.269 4.350 0.238 0.000 0.193 12 E C 2.025 178.520 176.600 -0.175 0.000 0.989 12 E CA 1.625 57.938 56.400 -0.145 0.000 0.800 12 E CB -0.063 29.572 29.700 -0.108 0.000 0.746 12 E HN 0.301 nan 8.360 nan 0.000 0.452 13 K N -0.556 119.674 120.400 -0.283 0.000 2.147 13 K HA -0.090 4.373 4.320 0.238 0.000 0.205 13 K C 2.059 178.518 176.600 -0.235 0.000 1.049 13 K CA 1.378 57.496 56.287 -0.280 0.000 0.936 13 K CB -0.118 32.119 32.500 -0.440 0.000 0.722 13 K HN 0.217 nan 8.250 nan 0.000 0.446 14 M N 0.478 119.888 119.600 -0.317 0.000 2.229 14 M HA -0.095 4.528 4.480 0.238 0.000 0.264 14 M C 1.902 178.160 176.300 -0.070 0.000 1.063 14 M CA 1.481 56.702 55.300 -0.131 0.000 1.114 14 M CB -0.655 31.873 32.600 -0.119 0.000 1.387 14 M HN 0.113 nan 8.290 nan 0.000 0.420 15 R N -0.495 119.950 120.500 -0.091 0.000 2.081 15 R HA -0.103 4.380 4.340 0.238 0.000 0.235 15 R C 2.259 178.537 176.300 -0.036 0.000 1.131 15 R CA 1.250 57.314 56.100 -0.060 0.000 0.960 15 R CB -0.572 29.689 30.300 -0.065 0.000 0.856 15 R HN 0.205 nan 8.270 nan 0.000 0.436 16 V N 0.922 120.812 119.914 -0.040 0.000 2.270 16 V HA -0.229 4.034 4.120 0.238 0.000 0.245 16 V C 2.451 178.545 176.094 -0.000 0.000 1.043 16 V CA 2.013 64.303 62.300 -0.018 0.000 1.014 16 V CB -0.724 31.088 31.823 -0.020 0.000 0.645 16 V HN 0.412 nan 8.190 nan 0.000 0.447 17 A N 0.423 123.247 122.820 0.006 0.000 1.933 17 A HA -0.081 4.382 4.320 0.238 0.000 0.218 17 A C 2.388 179.986 177.584 0.023 0.000 1.175 17 A CA 1.925 53.974 52.037 0.020 0.000 0.628 17 A CB -1.174 17.855 19.000 0.049 0.000 0.814 17 A HN 0.539 nan 8.150 nan 0.000 0.444 18 G N -0.488 108.326 108.800 0.023 0.000 2.402 18 G HA2 -0.236 3.867 3.960 0.238 0.000 0.216 18 G HA3 -0.236 3.867 3.960 0.238 0.000 0.216 18 G C 1.700 176.623 174.900 0.038 0.000 1.162 18 G CA 1.197 46.316 45.100 0.033 0.000 0.777 18 G HN 0.508 nan 8.290 nan 0.000 0.539 19 R N 0.531 121.046 120.500 0.025 0.000 2.096 19 R HA 0.119 4.602 4.340 0.238 0.000 0.235 19 R C 2.516 178.848 176.300 0.053 0.000 1.127 19 R CA 1.043 57.164 56.100 0.034 0.000 0.968 19 R CB -0.840 29.472 30.300 0.021 0.000 0.861 19 R HN 0.407 nan 8.270 nan 0.000 0.440 20 L N -0.263 120.988 121.223 0.046 0.000 2.046 20 L HA -0.098 4.384 4.340 0.238 0.000 0.208 20 L C 2.485 179.401 176.870 0.076 0.000 1.077 20 L CA 1.444 56.321 54.840 0.062 0.000 0.747 20 L CB -0.715 41.364 42.059 0.033 0.000 0.896 20 L HN 0.312 nan 8.230 nan 0.000 0.432 21 A N 0.079 122.933 122.820 0.056 0.000 1.902 21 A HA -0.172 4.291 4.320 0.238 0.000 0.217 21 A C 2.545 180.176 177.584 0.079 0.000 1.181 21 A CA 1.738 53.810 52.037 0.059 0.000 0.623 21 A CB -0.705 18.323 19.000 0.046 0.000 0.818 21 A HN 0.404 nan 8.150 nan 0.000 0.443 22 A N -0.387 122.485 122.820 0.087 0.000 1.902 22 A HA -0.207 4.256 4.320 0.238 0.000 0.217 22 A C 2.038 179.675 177.584 0.088 0.000 1.181 22 A CA 1.828 53.924 52.037 0.099 0.000 0.623 22 A CB -0.560 18.502 19.000 0.104 0.000 0.818 22 A HN 0.680 nan 8.150 nan 0.000 0.443 23 E N -0.075 120.179 120.200 0.091 0.000 2.110 23 E HA -0.136 4.357 4.350 0.238 0.000 0.193 23 E C 1.840 178.464 176.600 0.040 0.000 0.988 23 E CA 1.371 57.826 56.400 0.091 0.000 0.804 23 E CB -0.142 29.651 29.700 0.156 0.000 0.745 23 E HN 0.355 nan 8.360 nan 0.000 0.458 24 V N 1.410 121.364 119.914 0.068 0.000 2.332 24 V HA -0.287 3.976 4.120 0.238 0.000 0.248 24 V C 2.463 178.556 176.094 -0.001 0.000 1.055 24 V CA 1.579 63.882 62.300 0.004 0.000 1.038 24 V CB -0.473 31.390 31.823 0.066 0.000 0.651 24 V HN 0.357 nan 8.190 nan 0.000 0.450 25 L N -0.462 120.804 121.223 0.073 0.000 2.093 25 L HA -0.169 4.314 4.340 0.238 0.000 0.208 25 L C 2.593 179.562 176.870 0.165 0.000 1.085 25 L CA 1.545 56.480 54.840 0.159 0.000 0.755 25 L CB -0.611 41.540 42.059 0.154 0.000 0.904 25 L HN 0.406 nan 8.230 nan 0.000 0.435 26 E N -0.317 119.936 120.200 0.088 0.000 2.072 26 E HA -0.253 4.239 4.350 0.238 0.000 0.191 26 E C 2.210 178.824 176.600 0.024 0.000 0.985 26 E CA 1.124 57.566 56.400 0.071 0.000 0.801 26 E CB -0.134 29.594 29.700 0.048 0.000 0.750 26 E HN 0.357 nan 8.360 nan 0.000 0.452 27 M N 0.894 120.451 119.600 -0.071 0.000 2.132 27 M HA -0.121 4.501 4.480 0.238 0.000 0.263 27 M C 2.162 178.453 176.300 -0.015 0.000 1.065 27 M CA 1.262 56.470 55.300 -0.154 0.000 1.122 27 M CB -0.200 32.076 32.600 -0.541 0.000 1.365 27 M HN 0.126 nan 8.290 nan 0.000 0.411 28 I N 1.040 121.604 120.570 -0.010 0.000 2.761 28 I HA -0.161 4.152 4.170 0.238 0.000 0.261 28 I C 2.170 178.291 176.117 0.007 0.000 1.198 28 I CA 1.076 62.391 61.300 0.024 0.000 1.482 28 I CB -0.520 37.419 38.000 -0.101 0.000 1.100 28 I HN 0.437 nan 8.210 nan 0.000 0.445 29 E N 1.437 121.651 120.200 0.023 0.000 2.065 29 E HA -0.234 4.258 4.350 0.238 0.000 0.201 29 E C -0.666 175.912 176.600 -0.037 0.000 1.016 29 E CA 2.011 58.434 56.400 0.037 0.000 0.818 29 E CB -0.908 28.951 29.700 0.265 0.000 0.749 29 E HN 0.359 nan 8.360 nan 0.000 0.453 30 P HA -0.155 nan 4.420 nan 0.000 0.225 30 P C 0.466 177.628 177.300 -0.229 0.000 1.148 30 P CA 1.229 64.230 63.100 -0.166 0.000 0.779 30 P CB -0.204 31.340 31.700 -0.260 0.000 0.780 31 Y N -0.428 119.801 120.300 -0.117 0.000 2.544 31 Y HA 0.022 4.714 4.550 0.238 0.000 0.286 31 Y C 1.375 177.188 175.900 -0.146 0.000 1.141 31 Y CA 0.053 58.081 58.100 -0.120 0.000 1.299 31 Y CB -0.447 37.937 38.460 -0.127 0.000 1.030 31 Y HN -0.307 nan 8.280 nan 0.000 0.543 32 V N 4.000 123.871 119.914 -0.072 0.000 2.352 32 V HA 0.126 4.389 4.120 0.238 0.000 0.253 32 V C -0.050 176.005 176.094 -0.064 0.000 1.083 32 V CA -0.166 62.047 62.300 -0.145 0.000 0.993 32 V CB -0.927 30.670 31.823 -0.377 0.000 1.111 32 V HN 0.246 nan 8.190 nan 0.000 0.490 33 K N 4.512 124.892 120.400 -0.035 0.000 2.555 33 K HA 0.682 5.145 4.320 0.238 0.000 0.279 33 K C -3.362 173.232 176.600 -0.010 0.000 0.986 33 K CA -2.304 53.972 56.287 -0.017 0.000 0.880 33 K CB 1.909 34.398 32.500 -0.018 0.000 1.474 33 K HN 0.087 nan 8.250 nan 0.000 0.433 34 P HA 0.024 nan 4.420 nan 0.000 0.265 34 P C 0.549 177.847 177.300 -0.003 0.000 1.193 34 P CA 1.572 64.670 63.100 -0.003 0.000 0.765 34 P CB 0.583 32.283 31.700 -0.000 0.000 0.823 35 G N 1.189 109.987 108.800 -0.003 0.000 2.234 35 G HA2 -0.240 3.863 3.960 0.238 0.000 0.235 35 G HA3 -0.240 3.863 3.960 0.238 0.000 0.235 35 G C 0.215 175.113 174.900 -0.004 0.000 0.997 35 G CA -0.009 45.090 45.100 -0.003 0.000 0.623 35 G HN 0.674 nan 8.290 nan 0.000 0.514 36 V N 2.532 122.444 119.914 -0.004 0.000 2.811 36 V HA 0.579 4.842 4.120 0.238 0.000 0.302 36 V C 1.125 177.208 176.094 -0.018 0.000 1.063 36 V CA 0.669 62.965 62.300 -0.007 0.000 1.088 36 V CB 1.473 33.295 31.823 -0.001 0.000 0.982 36 V HN 1.338 nan 8.190 nan 0.000 0.485 37 S N 3.202 118.888 115.700 -0.023 0.000 2.610 37 S HA 0.222 4.835 4.470 0.238 0.000 0.273 37 S C 1.254 175.830 174.600 -0.039 0.000 1.274 37 S CA 0.113 58.297 58.200 -0.027 0.000 1.023 37 S CB 1.416 64.601 63.200 -0.026 0.000 0.962 37 S HN 1.090 nan 8.310 nan 0.000 0.523 38 T N -0.522 114.012 114.554 -0.034 0.000 2.867 38 T HA 0.038 4.530 4.350 0.238 0.000 0.268 38 T C 1.968 176.640 174.700 -0.047 0.000 1.057 38 T CA 1.092 63.168 62.100 -0.040 0.000 1.136 38 T CB -1.278 67.577 68.868 -0.023 0.000 0.874 38 T HN 0.840 nan 8.240 nan 0.000 0.466 39 G N 1.118 109.892 108.800 -0.044 0.000 2.440 39 G HA2 -0.223 3.879 3.960 0.238 0.000 0.218 39 G HA3 -0.223 3.879 3.960 0.238 0.000 0.218 39 G C 1.438 176.300 174.900 -0.063 0.000 1.154 39 G CA 0.921 45.991 45.100 -0.051 0.000 0.767 39 G HN 0.650 nan 8.290 nan 0.000 0.552 40 E N -0.077 120.084 120.200 -0.066 0.000 2.072 40 E HA -0.045 4.448 4.350 0.238 0.000 0.191 40 E C 2.564 179.085 176.600 -0.131 0.000 0.985 40 E CA 0.511 56.859 56.400 -0.086 0.000 0.801 40 E CB -0.196 29.463 29.700 -0.069 0.000 0.750 40 E HN 0.451 nan 8.360 nan 0.000 0.452 41 L N 0.656 121.804 121.223 -0.124 0.000 2.042 41 L HA -0.219 4.263 4.340 0.238 0.000 0.210 41 L C 2.383 179.169 176.870 -0.140 0.000 1.076 41 L CA 1.778 56.521 54.840 -0.161 0.000 0.749 41 L CB -0.488 41.491 42.059 -0.134 0.000 0.893 41 L HN 0.271 nan 8.230 nan 0.000 0.432 42 D N -0.217 120.127 120.400 -0.092 0.000 2.117 42 D HA -0.238 4.545 4.640 0.238 0.000 0.197 42 D C 2.414 178.669 176.300 -0.074 0.000 0.987 42 D CA 0.853 54.814 54.000 -0.065 0.000 0.829 42 D CB 0.024 40.798 40.800 -0.044 0.000 0.961 42 D HN -0.008 nan 8.370 nan 0.000 0.460 43 R N 0.725 121.172 120.500 -0.088 0.000 2.081 43 R HA -0.103 4.380 4.340 0.238 0.000 0.235 43 R C 2.314 178.552 176.300 -0.103 0.000 1.131 43 R CA 1.086 57.136 56.100 -0.084 0.000 0.960 43 R CB -0.745 29.506 30.300 -0.081 0.000 0.856 43 R HN 0.387 nan 8.270 nan 0.000 0.436 44 I N 0.201 120.669 120.570 -0.170 0.000 2.226 44 I HA -0.339 3.974 4.170 0.238 0.000 0.245 44 I C 2.624 178.662 176.117 -0.133 0.000 1.100 44 I CA 1.160 62.322 61.300 -0.230 0.000 1.374 44 I CB -0.339 37.356 38.000 -0.509 0.000 1.057 44 I HN 0.170 nan 8.210 nan 0.000 0.413 45 C N 0.255 119.486 119.300 -0.114 0.000 2.432 45 C HA -0.177 4.425 4.460 0.238 0.000 0.277 45 C C 2.725 177.724 174.990 0.015 0.000 1.249 45 C CA 1.167 60.163 59.018 -0.037 0.000 1.725 45 C CB -1.476 26.241 27.740 -0.037 0.000 2.028 45 C HN 0.569 nan 8.230 nan 0.000 0.477 46 N N 0.733 119.424 118.700 -0.014 0.000 2.120 46 N HA -0.159 4.723 4.740 0.238 0.000 0.188 46 N C 1.109 176.612 175.510 -0.013 0.000 1.024 46 N CA 1.567 54.609 53.050 -0.012 0.000 0.852 46 N CB -0.269 38.203 38.487 -0.024 0.000 1.003 46 N HN 0.441 nan 8.380 nan 0.000 0.424 47 D N -0.177 120.214 120.400 -0.015 0.000 2.123 47 D HA -0.176 4.606 4.640 0.238 0.000 0.196 47 D C 1.608 177.904 176.300 -0.008 0.000 0.992 47 D CA 0.933 54.922 54.000 -0.018 0.000 0.833 47 D CB -0.490 40.300 40.800 -0.017 0.000 0.954 47 D HN 0.379 nan 8.370 nan 0.000 0.455 48 Y N 0.905 121.152 120.300 -0.089 0.000 2.163 48 Y HA -0.103 4.589 4.550 0.236 0.000 0.288 48 Y C 2.233 178.072 175.900 -0.101 0.000 1.136 48 Y CA 1.132 59.181 58.100 -0.085 0.000 1.147 48 Y CB -0.307 38.117 38.460 -0.061 0.000 0.987 48 Y HN -0.080 nan 8.280 nan 0.000 0.509 49 I N -1.242 119.337 120.570 0.015 0.000 2.163 49 I HA -0.346 3.967 4.170 0.238 0.000 0.243 49 I C 2.154 178.176 176.117 -0.158 0.000 1.085 49 I CA 1.513 62.777 61.300 -0.059 0.000 1.347 49 I CB -0.547 37.446 38.000 -0.011 0.000 1.044 49 I HN 0.074 nan 8.210 nan 0.000 0.408 50 V N 0.717 120.548 119.914 -0.138 0.000 2.346 50 V HA -0.164 4.099 4.120 0.238 0.000 0.244 50 V C 1.887 177.815 176.094 -0.277 0.000 1.037 50 V CA 1.766 63.978 62.300 -0.146 0.000 1.029 50 V CB -0.589 31.186 31.823 -0.080 0.000 0.663 50 V HN 0.436 nan 8.190 nan 0.000 0.454 51 N N -0.791 117.724 118.700 -0.307 0.000 2.415 51 N HA -0.006 4.876 4.740 0.238 0.000 0.174 51 N C 1.685 176.839 175.510 -0.593 0.000 1.048 51 N CA 0.552 53.383 53.050 -0.364 0.000 0.895 51 N CB 0.314 38.700 38.487 -0.169 0.000 1.036 51 N HN 0.429 nan 8.380 nan 0.000 0.449 52 E N 0.779 120.602 120.200 -0.629 0.000 2.244 52 E HA 0.108 4.601 4.350 0.238 0.000 0.196 52 E C 1.369 177.595 176.600 -0.624 0.000 0.939 52 E CA 0.491 56.500 56.400 -0.652 0.000 0.884 52 E CB 0.182 29.319 29.700 -0.940 0.000 0.850 52 E HN 0.387 nan 8.360 nan 0.000 0.481 53 Q N -0.161 119.279 119.800 -0.599 0.000 2.402 53 Q HA 0.049 4.532 4.340 0.238 0.000 0.206 53 Q C -0.439 175.459 176.000 -0.169 0.000 0.919 53 Q CA 0.028 55.645 55.803 -0.310 0.000 0.923 53 Q CB 0.359 28.970 28.738 -0.212 0.000 1.048 53 Q HN 0.319 nan 8.270 nan 0.000 0.515 54 H N -1.050 117.948 119.070 -0.120 0.000 2.713 54 H HA -0.169 4.529 4.556 0.237 0.000 0.311 54 H C -0.264 175.022 175.328 -0.069 0.000 1.175 54 H CA 0.788 56.787 56.048 -0.082 0.000 1.143 54 H CB -1.642 28.079 29.762 -0.068 0.000 1.434 54 H HN 0.400 nan 8.280 nan 0.000 0.418 55 A N 0.024 122.819 122.820 -0.041 0.000 2.464 55 A HA 0.886 5.349 4.320 0.238 0.000 0.268 55 A C 0.328 177.877 177.584 -0.059 0.000 1.244 55 A CA -0.042 51.968 52.037 -0.045 0.000 0.871 55 A CB 1.956 20.921 19.000 -0.057 0.000 1.400 55 A HN 0.513 nan 8.150 nan 0.000 0.455 56 V N -2.284 117.583 119.914 -0.078 0.000 2.925 56 V HA 0.760 5.023 4.120 0.238 0.000 0.311 56 V C 0.026 176.059 176.094 -0.102 0.000 1.104 56 V CA -0.296 61.958 62.300 -0.077 0.000 0.954 56 V CB 1.165 32.944 31.823 -0.073 0.000 1.022 56 V HN 1.227 nan 8.190 nan 0.000 0.427 57 S N 2.647 118.302 115.700 -0.074 0.000 2.533 57 S HA 0.509 5.122 4.470 0.238 0.000 0.282 57 S C 1.348 175.878 174.600 -0.116 0.000 1.304 57 S CA 0.171 58.321 58.200 -0.082 0.000 1.063 57 S CB 1.009 64.193 63.200 -0.026 0.000 0.881 57 S HN 1.778 nan 8.310 nan 0.000 0.493 58 A N 4.056 126.739 122.820 -0.229 0.000 2.119 58 A HA 0.045 4.507 4.320 0.238 0.000 0.216 58 A C 2.063 179.568 177.584 -0.132 0.000 1.152 58 A CA 0.877 52.721 52.037 -0.321 0.000 0.708 58 A CB -0.875 17.658 19.000 -0.777 0.000 0.805 58 A HN 0.944 nan 8.150 nan 0.000 0.460 59 C N -1.295 117.989 119.300 -0.027 0.000 2.492 59 C HA 0.200 4.802 4.460 0.238 0.000 0.279 59 C C 1.108 176.253 174.990 0.259 0.000 1.335 59 C CA -0.415 58.672 59.018 0.114 0.000 1.734 59 C CB -1.412 26.314 27.740 -0.023 0.000 2.027 59 C HN 0.578 nan 8.230 nan 0.000 0.496 60 L N 1.844 123.174 121.223 0.179 0.000 2.500 60 L HA 0.481 4.963 4.340 0.238 0.000 0.272 60 L C 1.133 178.099 176.870 0.160 0.000 1.149 60 L CA 1.567 56.502 54.840 0.159 0.000 0.897 60 L CB -0.272 41.830 42.059 0.071 0.000 1.178 60 L HN 0.569 nan 8.230 nan 0.000 0.473 61 G N 3.350 112.253 108.800 0.171 0.000 2.225 61 G HA2 -0.356 3.746 3.960 0.238 0.000 0.254 61 G HA3 -0.356 3.746 3.960 0.238 0.000 0.254 61 G C 0.104 175.149 174.900 0.242 0.000 0.988 61 G CA 0.280 45.481 45.100 0.168 0.000 0.625 61 G HN 0.739 nan 8.290 nan 0.000 0.527 62 Y N 2.940 123.338 120.300 0.165 0.000 2.537 62 Y HA 0.417 5.096 4.550 0.216 0.000 0.339 62 Y C 1.423 177.468 175.900 0.241 0.000 1.066 62 Y CA 0.318 58.491 58.100 0.122 0.000 1.357 62 Y CB -0.131 38.435 38.460 0.178 0.000 1.175 62 Y HN 0.437 nan 8.280 nan 0.000 0.525 63 H N 3.495 122.540 119.070 -0.041 0.000 2.822 63 H HA -0.216 4.475 4.556 0.225 0.000 0.295 63 H C 1.445 176.975 175.328 0.337 0.000 1.151 63 H CA 1.117 57.193 56.048 0.045 0.000 1.151 63 H CB -1.435 28.310 29.762 -0.029 0.000 1.343 63 H HN 1.117 nan 8.280 nan 0.000 0.382 64 G N -1.008 108.031 108.800 0.398 0.000 2.157 64 G HA2 -0.369 3.733 3.960 0.238 0.000 0.248 64 G HA3 -0.369 3.733 3.960 0.238 0.000 0.248 64 G C 0.115 175.224 174.900 0.349 0.000 0.979 64 G CA 0.230 45.561 45.100 0.386 0.000 0.650 64 G HN 0.657 nan 8.290 nan 0.000 0.529 65 Y N 2.574 122.936 120.300 0.103 0.000 2.721 65 Y HA 0.351 5.049 4.550 0.247 0.000 0.329 65 Y C -0.626 175.091 175.900 -0.305 0.000 1.211 65 Y CA -0.445 57.283 58.100 -0.620 0.000 1.512 65 Y CB 1.091 39.218 38.460 -0.554 0.000 1.249 65 Y HN 0.078 nan 8.280 nan 0.000 0.549 66 P HA 0.045 nan 4.420 nan 0.000 0.255 66 P C -0.503 176.543 177.300 -0.423 0.000 1.248 66 P CA 0.721 63.530 63.100 -0.485 0.000 0.807 66 P CB 0.692 32.154 31.700 -0.396 0.000 1.150 67 K N -1.111 118.923 120.400 -0.611 0.000 2.331 67 K HA 0.355 4.817 4.320 0.238 0.000 0.238 67 K C 0.866 177.521 176.600 0.093 0.000 1.058 67 K CA -0.614 55.539 56.287 -0.224 0.000 0.871 67 K CB 0.846 33.202 32.500 -0.241 0.000 1.292 67 K HN -0.341 nan 8.250 nan 0.000 0.470 68 S N -0.547 115.207 115.700 0.089 0.000 2.475 68 S HA 0.079 4.692 4.470 0.238 0.000 0.224 68 S C 0.534 175.190 174.600 0.094 0.000 1.042 68 S CA 0.293 58.543 58.200 0.084 0.000 0.935 68 S CB 0.227 63.440 63.200 0.021 0.000 0.801 68 S HN 0.364 nan 8.310 nan 0.000 0.509 69 V N -1.506 118.475 119.914 0.113 0.000 3.141 69 V HA 0.705 4.967 4.120 0.238 0.000 0.312 69 V C -0.783 175.379 176.094 0.113 0.000 1.157 69 V CA -1.327 61.016 62.300 0.071 0.000 1.041 69 V CB 1.073 32.919 31.823 0.038 0.000 1.071 69 V HN 0.151 nan 8.190 nan 0.000 0.441 70 C N 1.936 121.264 119.300 0.047 0.000 2.355 70 C HA 0.775 5.378 4.460 0.238 0.000 0.332 70 C C -0.042 174.992 174.990 0.073 0.000 1.255 70 C CA -0.320 58.743 59.018 0.075 0.000 1.792 70 C CB -0.142 27.615 27.740 0.029 0.000 2.300 70 C HN 0.747 nan 8.230 nan 0.000 0.515 71 I N 2.800 123.416 120.570 0.077 0.000 2.468 71 I HA 0.311 4.623 4.170 0.238 0.000 0.285 71 I C -0.361 175.784 176.117 0.047 0.000 1.039 71 I CA 0.235 61.563 61.300 0.048 0.000 1.074 71 I CB 1.545 39.558 38.000 0.021 0.000 1.228 71 I HN 0.561 nan 8.210 nan 0.000 0.436 72 S N 6.984 122.705 115.700 0.035 0.000 2.552 72 S HA 0.641 5.254 4.470 0.238 0.000 0.314 72 S C -0.402 174.205 174.600 0.013 0.000 1.099 72 S CA -0.479 57.736 58.200 0.024 0.000 1.070 72 S CB 1.482 64.687 63.200 0.009 0.000 0.998 72 S HN 0.357 nan 8.310 nan 0.000 0.474 73 I N 3.530 124.107 120.570 0.012 0.000 2.377 73 I HA 0.375 4.688 4.170 0.238 0.000 0.293 73 I C 0.526 176.644 176.117 0.002 0.000 0.987 73 I CA -0.519 60.786 61.300 0.008 0.000 1.185 73 I CB 1.152 39.158 38.000 0.010 0.000 1.341 73 I HN 0.596 nan 8.210 nan 0.000 0.455 74 N N 3.948 122.646 118.700 -0.004 0.000 1.629 74 N HA -0.300 4.582 4.740 0.238 0.000 0.153 74 N C 1.258 176.760 175.510 -0.014 0.000 0.652 74 N CA 1.961 55.006 53.050 -0.009 0.000 1.156 74 N CB -0.698 37.788 38.487 -0.001 0.000 1.324 74 N HN 0.828 nan 8.380 nan 0.000 0.449 75 E N 2.418 122.615 120.200 -0.006 0.000 2.478 75 E HA 0.009 4.501 4.350 0.238 0.000 0.198 75 E C 0.243 176.842 176.600 -0.002 0.000 1.046 75 E CA 0.473 56.870 56.400 -0.005 0.000 0.870 75 E CB -0.200 29.502 29.700 0.003 0.000 0.818 75 E HN 0.365 nan 8.360 nan 0.000 0.527 76 V N 2.319 122.233 119.914 0.000 0.000 2.521 76 V HA -0.059 4.204 4.120 0.238 0.000 0.286 76 V C 1.615 177.698 176.094 -0.017 0.000 1.034 76 V CA -0.100 62.201 62.300 0.002 0.000 1.045 76 V CB 1.384 33.216 31.823 0.015 0.000 0.974 76 V HN 0.033 nan 8.190 nan 0.000 0.480 77 V N 4.013 123.911 119.914 -0.027 0.000 2.379 77 V HA -0.008 4.254 4.120 0.238 0.000 0.243 77 V C 0.772 176.804 176.094 -0.104 0.000 1.035 77 V CA 1.520 63.790 62.300 -0.050 0.000 1.035 77 V CB 0.284 32.092 31.823 -0.025 0.000 0.673 77 V HN 1.097 nan 8.190 nan 0.000 0.457 78 C N -2.852 116.354 119.300 -0.157 0.000 3.292 78 C HA 0.550 5.152 4.460 0.238 0.000 0.338 78 C C 0.240 175.153 174.990 -0.127 0.000 1.323 78 C CA -0.637 58.235 59.018 -0.244 0.000 1.232 78 C CB 0.682 28.065 27.740 -0.595 0.000 1.517 78 C HN 0.721 nan 8.230 nan 0.000 0.470 79 H N -0.769 118.289 119.070 -0.020 0.000 2.899 79 H HA -0.127 4.566 4.556 0.229 0.000 0.282 79 H C 0.961 176.361 175.328 0.121 0.000 1.198 79 H CA 0.507 56.582 56.048 0.044 0.000 1.140 79 H CB -1.335 28.503 29.762 0.126 0.000 1.317 79 H HN 1.282 nan 8.280 nan 0.000 0.375 80 G N 0.980 109.888 108.800 0.180 0.000 2.380 80 G HA2 0.344 4.447 3.960 0.238 0.000 0.242 80 G HA3 0.344 4.447 3.960 0.238 0.000 0.242 80 G C 0.300 175.295 174.900 0.159 0.000 1.298 80 G CA -0.278 44.908 45.100 0.143 0.000 0.878 80 G HN 0.347 nan 8.290 nan 0.000 0.542 81 I N 4.043 124.687 120.570 0.124 0.000 2.304 81 I HA 0.171 4.483 4.170 0.238 0.000 0.291 81 I C -1.886 174.233 176.117 0.004 0.000 1.018 81 I CA -1.901 59.429 61.300 0.049 0.000 1.260 81 I CB 1.773 39.746 38.000 -0.044 0.000 1.390 81 I HN 0.261 nan 8.210 nan 0.000 0.475 82 P HA -0.031 nan 4.420 nan 0.000 0.264 82 P C -0.902 176.370 177.300 -0.046 0.000 1.179 82 P CA 0.358 63.443 63.100 -0.025 0.000 0.763 82 P CB 0.471 32.153 31.700 -0.031 0.000 0.806 83 D N 1.471 121.851 120.400 -0.034 0.000 2.970 83 D HA 0.085 4.867 4.640 0.238 0.000 0.230 83 D C 0.058 176.341 176.300 -0.029 0.000 1.276 83 D CA -0.375 53.606 54.000 -0.031 0.000 0.910 83 D CB 1.144 41.934 40.800 -0.017 0.000 1.590 83 D HN 0.091 nan 8.370 nan 0.000 0.551 84 D N 2.177 122.559 120.400 -0.030 0.000 2.263 84 D HA -0.053 4.729 4.640 0.238 0.000 0.208 84 D C 1.352 177.640 176.300 -0.020 0.000 0.971 84 D CA 0.848 54.832 54.000 -0.027 0.000 0.867 84 D CB 0.259 41.043 40.800 -0.026 0.000 0.929 84 D HN 0.453 nan 8.370 nan 0.000 0.492 85 A N -0.228 122.582 122.820 -0.016 0.000 2.303 85 A HA 0.074 4.537 4.320 0.238 0.000 0.217 85 A C 1.088 178.667 177.584 -0.008 0.000 1.205 85 A CA -0.146 51.885 52.037 -0.010 0.000 0.875 85 A CB 0.191 19.186 19.000 -0.008 0.000 0.910 85 A HN -0.082 nan 8.150 nan 0.000 0.501 86 K N 1.400 121.794 120.400 -0.009 0.000 2.263 86 K HA 0.523 4.986 4.320 0.238 0.000 0.282 86 K C -0.999 175.596 176.600 -0.009 0.000 1.089 86 K CA -0.018 56.266 56.287 -0.006 0.000 0.907 86 K CB -0.175 32.323 32.500 -0.003 0.000 1.148 86 K HN 0.315 nan 8.250 nan 0.000 0.470 87 L N 5.703 126.922 121.223 -0.006 0.000 2.309 87 L HA 0.433 4.915 4.340 0.238 0.000 0.282 87 L C 0.029 176.895 176.870 -0.006 0.000 1.036 87 L CA -1.146 53.689 54.840 -0.008 0.000 0.806 87 L CB 1.141 43.196 42.059 -0.005 0.000 1.220 87 L HN 0.420 nan 8.230 nan 0.000 0.429 88 L N 3.074 124.291 121.223 -0.010 0.000 2.439 88 L HA 0.269 4.752 4.340 0.238 0.000 0.269 88 L C 0.075 176.944 176.870 -0.002 0.000 1.179 88 L CA 0.004 54.840 54.840 -0.007 0.000 0.828 88 L CB 0.380 42.430 42.059 -0.014 0.000 1.106 88 L HN 0.600 nan 8.230 nan 0.000 0.467 89 K N 0.987 121.388 120.400 0.002 0.000 2.328 89 K HA 0.283 4.745 4.320 0.238 0.000 0.246 89 K C -1.167 175.438 176.600 0.007 0.000 0.955 89 K CA -1.065 55.224 56.287 0.004 0.000 0.817 89 K CB 1.751 34.254 32.500 0.005 0.000 1.208 89 K HN 0.397 nan 8.250 nan 0.000 0.432 90 D N 0.243 120.647 120.400 0.007 0.000 2.583 90 D HA 0.090 4.873 4.640 0.238 0.000 0.232 90 D C 1.074 177.382 176.300 0.013 0.000 1.128 90 D CA 2.445 56.451 54.000 0.010 0.000 0.859 90 D CB 0.383 41.188 40.800 0.009 0.000 1.169 90 D HN 0.712 nan 8.370 nan 0.000 0.481 91 G N 2.691 111.501 108.800 0.017 0.000 2.195 91 G HA2 -0.247 3.855 3.960 0.238 0.000 0.246 91 G HA3 -0.247 3.855 3.960 0.238 0.000 0.246 91 G C 0.090 175.001 174.900 0.017 0.000 0.984 91 G CA -0.010 45.100 45.100 0.017 0.000 0.633 91 G HN 0.583 nan 8.290 nan 0.000 0.525 92 D N 0.905 121.315 120.400 0.017 0.000 2.399 92 D HA 0.489 5.271 4.640 0.238 0.000 0.241 92 D C 1.220 177.535 176.300 0.025 0.000 1.133 92 D CA 0.405 54.415 54.000 0.017 0.000 0.890 92 D CB 0.968 41.777 40.800 0.015 0.000 1.201 92 D HN 0.785 nan 8.370 nan 0.000 0.432 93 I N -1.697 118.884 120.570 0.018 0.000 2.460 93 I HA 0.627 4.940 4.170 0.238 0.000 0.298 93 I C -0.912 175.219 176.117 0.024 0.000 0.989 93 I CA -0.835 60.478 61.300 0.021 0.000 1.173 93 I CB 1.750 39.747 38.000 -0.004 0.000 1.338 93 I HN -0.096 nan 8.210 nan 0.000 0.456 94 V N 5.191 125.139 119.914 0.056 0.000 2.623 94 V HA 0.384 4.647 4.120 0.238 0.000 0.304 94 V C -0.457 175.697 176.094 0.099 0.000 1.054 94 V CA -0.612 61.731 62.300 0.073 0.000 0.882 94 V CB 1.628 33.503 31.823 0.087 0.000 1.002 94 V HN 0.884 nan 8.190 nan 0.000 0.424 95 N N 4.429 123.149 118.700 0.034 0.000 2.438 95 N HA 0.558 5.440 4.740 0.238 0.000 0.282 95 N C -1.263 174.295 175.510 0.081 0.000 1.037 95 N CA -0.343 52.709 53.050 0.003 0.000 0.942 95 N CB 1.491 39.936 38.487 -0.069 0.000 1.136 95 N HN 0.666 nan 8.380 nan 0.000 0.481 96 I N 1.935 122.595 120.570 0.150 0.000 2.406 96 I HA 0.189 4.501 4.170 0.238 0.000 0.290 96 I C -0.563 175.605 176.117 0.084 0.000 0.999 96 I CA -0.811 60.568 61.300 0.132 0.000 1.124 96 I CB 1.776 39.884 38.000 0.180 0.000 1.289 96 I HN 0.366 nan 8.210 nan 0.000 0.441 97 D N 6.364 126.802 120.400 0.062 0.000 2.408 97 D HA 0.457 5.240 4.640 0.238 0.000 0.243 97 D C -1.147 175.189 176.300 0.060 0.000 1.075 97 D CA -0.253 53.785 54.000 0.062 0.000 0.832 97 D CB 2.067 42.915 40.800 0.080 0.000 1.162 97 D HN 0.098 nan 8.370 nan 0.000 0.515 98 V N 3.362 123.312 119.914 0.060 0.000 2.495 98 V HA 0.576 4.839 4.120 0.238 0.000 0.298 98 V C 0.010 176.118 176.094 0.023 0.000 1.031 98 V CA -0.517 61.806 62.300 0.038 0.000 0.871 98 V CB 2.024 33.874 31.823 0.044 0.000 0.988 98 V HN 0.634 nan 8.190 nan 0.000 0.432 99 T N 3.926 118.455 114.554 -0.041 0.000 2.881 99 T HA 0.599 5.091 4.350 0.238 0.000 0.291 99 T C -0.600 173.979 174.700 -0.202 0.000 0.990 99 T CA -0.421 61.587 62.100 -0.153 0.000 0.976 99 T CB 1.682 70.319 68.868 -0.385 0.000 0.970 99 T HN 0.321 nan 8.240 nan 0.000 0.438 100 V N 4.249 124.063 119.914 -0.166 0.000 2.667 100 V HA 0.593 4.856 4.120 0.238 0.000 0.308 100 V C -0.268 175.672 176.094 -0.257 0.000 1.048 100 V CA -0.967 61.235 62.300 -0.162 0.000 0.928 100 V CB 1.852 33.632 31.823 -0.072 0.000 1.004 100 V HN 0.791 nan 8.190 nan 0.000 0.444 101 I N 3.646 124.037 120.570 -0.298 0.000 2.404 101 I HA 0.620 4.932 4.170 0.238 0.000 0.293 101 I C -0.433 175.581 176.117 -0.171 0.000 0.992 101 I CA -0.658 60.425 61.300 -0.362 0.000 1.149 101 I CB 1.747 39.453 38.000 -0.492 0.000 1.315 101 I HN 0.452 nan 8.210 nan 0.000 0.446 102 K N 4.813 125.155 120.400 -0.096 0.000 2.535 102 K HA 0.309 4.772 4.320 0.238 0.000 0.250 102 K C -0.828 175.793 176.600 0.034 0.000 0.948 102 K CA -0.355 55.916 56.287 -0.027 0.000 0.796 102 K CB 0.994 33.489 32.500 -0.008 0.000 1.216 102 K HN 0.494 nan 8.250 nan 0.000 0.432 103 D N 3.705 124.125 120.400 0.033 0.000 2.701 103 D HA -0.193 4.589 4.640 0.238 0.000 0.235 103 D C 0.614 177.005 176.300 0.152 0.000 1.155 103 D CA 2.186 56.234 54.000 0.079 0.000 0.649 103 D CB -1.081 39.771 40.800 0.087 0.000 1.050 103 D HN 1.054 nan 8.370 nan 0.000 0.425 104 G N -1.550 107.267 108.800 0.028 0.000 2.179 104 G HA2 -0.323 3.779 3.960 0.238 0.000 0.260 104 G HA3 -0.323 3.779 3.960 0.238 0.000 0.260 104 G C 0.137 174.866 174.900 -0.286 0.000 0.977 104 G CA 0.306 45.347 45.100 -0.099 0.000 0.641 104 G HN 0.426 nan 8.290 nan 0.000 0.533 105 F N -0.064 119.852 119.950 -0.058 0.000 2.546 105 F HA 0.719 5.386 4.527 0.234 0.000 0.320 105 F C 0.488 176.231 175.800 -0.095 0.000 1.076 105 F CA -1.020 56.980 58.000 0.001 0.000 0.928 105 F CB 1.618 40.628 39.000 0.018 0.000 1.189 105 F HN 0.045 nan 8.300 nan 0.000 0.465 106 H N 0.040 119.158 119.070 0.081 0.000 2.472 106 H HA 0.640 5.356 4.556 0.267 0.000 0.335 106 H C 0.134 175.466 175.328 0.007 0.000 1.136 106 H CA -0.782 55.238 56.048 -0.047 0.000 1.264 106 H CB 1.455 31.125 29.762 -0.152 0.000 1.486 106 H HN 0.737 nan 8.280 nan 0.000 0.517 107 G N 1.131 109.970 108.800 0.064 0.000 2.590 107 G HA2 0.415 4.517 3.960 0.238 0.000 0.310 107 G HA3 0.415 4.517 3.960 0.238 0.000 0.310 107 G C -1.359 173.564 174.900 0.039 0.000 1.347 107 G CA -0.476 44.660 45.100 0.059 0.000 0.963 107 G HN 0.583 nan 8.290 nan 0.000 0.494 108 D N 0.257 120.705 120.400 0.081 0.000 2.696 108 D HA 0.678 5.461 4.640 0.238 0.000 0.251 108 D C -0.677 175.696 176.300 0.122 0.000 1.188 108 D CA -0.207 53.861 54.000 0.113 0.000 0.876 108 D CB 2.256 43.184 40.800 0.214 0.000 1.334 108 D HN 0.393 nan 8.370 nan 0.000 0.540 109 T N 0.970 115.585 114.554 0.103 0.000 2.885 109 T HA 0.665 5.158 4.350 0.238 0.000 0.322 109 T C -1.686 173.037 174.700 0.037 0.000 1.387 109 T CA -0.380 61.763 62.100 0.070 0.000 1.041 109 T CB 0.918 69.841 68.868 0.093 0.000 1.287 109 T HN 0.437 nan 8.240 nan 0.000 0.491 110 S N 2.288 117.972 115.700 -0.026 0.000 2.579 110 S HA 0.903 5.515 4.470 0.238 0.000 0.272 110 S C -1.432 173.056 174.600 -0.187 0.000 1.141 110 S CA -0.861 57.302 58.200 -0.061 0.000 0.843 110 S CB 2.092 65.267 63.200 -0.041 0.000 1.122 110 S HN 1.130 nan 8.310 nan 0.000 0.468 111 K N 0.239 120.455 120.400 -0.307 0.000 2.548 111 K HA 0.622 5.085 4.320 0.238 0.000 0.282 111 K C -1.206 174.911 176.600 -0.805 0.000 1.006 111 K CA -1.129 54.742 56.287 -0.693 0.000 0.892 111 K CB 1.194 33.401 32.500 -0.488 0.000 1.499 111 K HN 0.483 nan 8.250 nan 0.000 0.433 112 M N 1.543 120.448 119.600 -1.158 0.000 2.314 112 M HA 0.432 5.054 4.480 0.238 0.000 0.342 112 M C -1.040 174.896 176.300 -0.607 0.000 1.171 112 M CA -0.324 54.592 55.300 -0.639 0.000 1.098 112 M CB 0.046 32.352 32.600 -0.490 0.000 1.559 112 M HN 0.583 nan 8.290 nan 0.000 0.459 113 F N 1.918 121.805 119.950 -0.105 0.000 2.540 113 F HA 0.584 5.253 4.527 0.237 0.000 0.317 113 F C 0.019 175.803 175.800 -0.028 0.000 1.104 113 F CA -0.650 57.325 58.000 -0.041 0.000 0.913 113 F CB 1.332 40.312 39.000 -0.033 0.000 1.170 113 F HN 0.362 nan 8.300 nan 0.000 0.450 114 I N 3.242 123.907 120.570 0.159 0.000 2.353 114 I HA 0.317 4.630 4.170 0.238 0.000 0.293 114 I C -0.682 175.494 176.117 0.098 0.000 0.992 114 I CA -0.958 60.401 61.300 0.098 0.000 1.268 114 I CB 1.509 39.548 38.000 0.064 0.000 1.387 114 I HN 0.213 nan 8.210 nan 0.000 0.478 115 V N 6.746 126.700 119.914 0.066 0.000 2.389 115 V HA 0.606 4.869 4.120 0.238 0.000 0.264 115 V C 0.803 176.917 176.094 0.033 0.000 1.049 115 V CA 0.362 62.688 62.300 0.043 0.000 0.932 115 V CB -0.203 31.635 31.823 0.026 0.000 1.011 115 V HN 1.147 nan 8.190 nan 0.000 0.475 116 G N 5.362 114.181 108.800 0.031 0.000 2.508 116 G HA2 -0.161 3.942 3.960 0.238 0.000 0.220 116 G HA3 -0.161 3.942 3.960 0.238 0.000 0.220 116 G C -0.210 174.707 174.900 0.028 0.000 1.287 116 G CA -0.187 44.928 45.100 0.024 0.000 0.916 116 G HN 1.069 nan 8.290 nan 0.000 0.574 117 K N 1.074 121.488 120.400 0.023 0.000 2.414 117 K HA 0.451 4.914 4.320 0.238 0.000 0.272 117 K C -1.322 175.294 176.600 0.027 0.000 0.993 117 K CA -0.275 56.026 56.287 0.023 0.000 0.964 117 K CB 1.319 33.831 32.500 0.019 0.000 0.925 117 K HN 0.271 nan 8.250 nan 0.000 0.487 118 P HA -0.079 nan 4.420 nan 0.000 0.222 118 P C -0.239 177.078 177.300 0.029 0.000 1.153 118 P CA 0.808 63.926 63.100 0.031 0.000 0.798 118 P CB 0.042 31.761 31.700 0.031 0.000 0.796 119 T N 3.314 117.883 114.554 0.025 0.000 3.781 119 T HA 0.393 4.886 4.350 0.238 0.000 0.286 119 T C 0.574 175.289 174.700 0.025 0.000 1.277 119 T CA -0.062 62.053 62.100 0.025 0.000 1.136 119 T CB -1.184 67.697 68.868 0.022 0.000 1.202 119 T HN 0.153 nan 8.240 nan 0.000 0.884 120 I N -1.743 118.843 120.570 0.027 0.000 3.074 120 I HA 0.620 4.933 4.170 0.238 0.000 0.310 120 I C -0.172 175.962 176.117 0.029 0.000 1.153 120 I CA -1.894 59.422 61.300 0.025 0.000 0.993 120 I CB 2.028 40.042 38.000 0.023 0.000 1.237 120 I HN 0.173 nan 8.210 nan 0.000 0.443 121 M N 3.379 122.995 119.600 0.027 0.000 2.284 121 M HA 0.294 4.916 4.480 0.238 0.000 0.351 121 M C 0.969 177.283 176.300 0.022 0.000 1.443 121 M CA 2.118 57.436 55.300 0.030 0.000 1.031 121 M CB -0.014 32.602 32.600 0.027 0.000 1.893 121 M HN 1.138 nan 8.290 nan 0.000 0.456 122 G N 2.786 111.599 108.800 0.022 0.000 2.259 122 G HA2 -0.218 3.885 3.960 0.238 0.000 0.217 122 G HA3 -0.218 3.885 3.960 0.238 0.000 0.217 122 G C 0.738 175.640 174.900 0.003 0.000 1.001 122 G CA 0.233 45.329 45.100 -0.006 0.000 0.627 122 G HN 0.716 nan 8.290 nan 0.000 0.501 123 E N 1.038 121.255 120.200 0.028 0.000 2.072 123 E HA -0.083 4.409 4.350 0.238 0.000 0.191 123 E C 2.354 178.984 176.600 0.050 0.000 0.985 123 E CA 1.566 57.987 56.400 0.036 0.000 0.801 123 E CB -0.192 29.531 29.700 0.038 0.000 0.750 123 E HN 0.631 nan 8.360 nan 0.000 0.452 124 R N 0.339 120.886 120.500 0.079 0.000 2.073 124 R HA -0.170 4.313 4.340 0.238 0.000 0.234 124 R C 2.694 179.085 176.300 0.151 0.000 1.134 124 R CA 1.486 57.667 56.100 0.135 0.000 0.952 124 R CB -0.479 29.934 30.300 0.188 0.000 0.850 124 R HN 0.205 nan 8.270 nan 0.000 0.433 125 L N 0.865 122.103 121.223 0.026 0.000 2.013 125 L HA -0.245 4.237 4.340 0.238 0.000 0.212 125 L C 2.220 179.012 176.870 -0.130 0.000 1.073 125 L CA 1.908 56.550 54.840 -0.329 0.000 0.753 125 L CB -0.771 40.999 42.059 -0.481 0.000 0.890 125 L HN 0.340 nan 8.230 nan 0.000 0.432 126 C N -0.591 118.694 119.300 -0.025 0.000 2.432 126 C HA -0.143 4.459 4.460 0.238 0.000 0.277 126 C C 2.892 177.936 174.990 0.090 0.000 1.249 126 C CA 1.141 60.214 59.018 0.091 0.000 1.725 126 C CB -1.090 26.709 27.740 0.099 0.000 2.028 126 C HN 0.611 nan 8.230 nan 0.000 0.477 127 R N 0.703 121.224 120.500 0.036 0.000 2.073 127 R HA -0.103 4.380 4.340 0.238 0.000 0.234 127 R C 1.994 178.286 176.300 -0.013 0.000 1.134 127 R CA 1.613 57.700 56.100 -0.022 0.000 0.952 127 R CB -0.224 30.088 30.300 0.020 0.000 0.850 127 R HN 0.341 nan 8.270 nan 0.000 0.433 128 I N 0.811 121.442 120.570 0.103 0.000 2.315 128 I HA -0.188 4.124 4.170 0.238 0.000 0.248 128 I C 2.019 178.252 176.117 0.194 0.000 1.117 128 I CA 1.448 62.880 61.300 0.221 0.000 1.404 128 I CB -1.295 36.903 38.000 0.330 0.000 1.071 128 I HN 0.256 nan 8.210 nan 0.000 0.419 129 T N 0.276 114.876 114.554 0.078 0.000 2.708 129 T HA -0.250 4.243 4.350 0.238 0.000 0.266 129 T C 1.860 176.499 174.700 -0.102 0.000 1.037 129 T CA 1.482 63.619 62.100 0.062 0.000 1.146 129 T CB -0.219 68.714 68.868 0.109 0.000 0.865 129 T HN 0.385 nan 8.240 nan 0.000 0.435 130 Q N 0.415 119.946 119.800 -0.448 0.000 2.084 130 Q HA -0.166 4.316 4.340 0.238 0.000 0.202 130 Q C 2.155 177.735 176.000 -0.700 0.000 0.978 130 Q CA 1.209 56.418 55.803 -0.991 0.000 0.844 130 Q CB 0.028 27.848 28.738 -1.530 0.000 0.898 130 Q HN 0.376 nan 8.270 nan 0.000 0.426 131 E N 0.203 120.172 120.200 -0.385 0.000 2.153 131 E HA -0.142 4.351 4.350 0.238 0.000 0.194 131 E C 2.095 178.540 176.600 -0.259 0.000 0.988 131 E CA 1.289 57.542 56.400 -0.244 0.000 0.811 131 E CB -0.156 29.534 29.700 -0.017 0.000 0.746 131 E HN 0.467 nan 8.360 nan 0.000 0.466 132 S N 0.944 116.595 115.700 -0.082 0.000 2.383 132 S HA -0.132 4.481 4.470 0.238 0.000 0.227 132 S C 2.087 176.664 174.600 -0.038 0.000 1.026 132 S CA 0.877 59.043 58.200 -0.056 0.000 0.981 132 S CB -0.385 62.959 63.200 0.240 0.000 0.818 132 S HN 0.194 nan 8.310 nan 0.000 0.472 133 L N 0.647 121.851 121.223 -0.031 0.000 2.017 133 L HA -0.001 4.481 4.340 0.238 0.000 0.208 133 L C 2.310 179.285 176.870 0.174 0.000 1.073 133 L CA 1.829 56.706 54.840 0.061 0.000 0.745 133 L CB -1.252 40.831 42.059 0.040 0.000 0.894 133 L HN 0.257 nan 8.230 nan 0.000 0.432 134 Y N 0.083 120.338 120.300 -0.076 0.000 2.181 134 Y HA -0.174 4.516 4.550 0.235 0.000 0.288 134 Y C 2.456 178.303 175.900 -0.090 0.000 1.146 134 Y CA 1.389 59.446 58.100 -0.072 0.000 1.164 134 Y CB -1.280 37.119 38.460 -0.101 0.000 0.982 134 Y HN 0.418 nan 8.280 nan 0.000 0.515 135 L N -0.510 120.710 121.223 -0.006 0.000 2.083 135 L HA 0.020 4.502 4.340 0.238 0.000 0.209 135 L C 2.313 179.179 176.870 -0.006 0.000 1.083 135 L CA 2.097 56.885 54.840 -0.086 0.000 0.752 135 L CB -1.368 40.514 42.059 -0.296 0.000 0.899 135 L HN -0.037 nan 8.230 nan 0.000 0.433 136 A N 0.444 123.285 122.820 0.035 0.000 1.902 136 A HA -0.064 4.399 4.320 0.238 0.000 0.217 136 A C 2.311 179.957 177.584 0.103 0.000 1.181 136 A CA 2.004 54.093 52.037 0.087 0.000 0.623 136 A CB -1.033 18.049 19.000 0.137 0.000 0.818 136 A HN 0.533 nan 8.150 nan 0.000 0.443 137 L N -0.970 120.314 121.223 0.103 0.000 2.079 137 L HA -0.187 4.295 4.340 0.238 0.000 0.210 137 L C 2.711 179.617 176.870 0.061 0.000 1.081 137 L CA 1.368 56.252 54.840 0.073 0.000 0.752 137 L CB -0.453 41.632 42.059 0.043 0.000 0.896 137 L HN 0.344 nan 8.230 nan 0.000 0.433 138 R N -0.474 120.058 120.500 0.053 0.000 2.285 138 R HA -0.072 4.411 4.340 0.238 0.000 0.213 138 R C 2.021 178.427 176.300 0.176 0.000 1.068 138 R CA 0.931 57.086 56.100 0.092 0.000 1.004 138 R CB -0.168 30.156 30.300 0.039 0.000 0.873 138 R HN 0.440 nan 8.270 nan 0.000 0.467 139 M N 0.034 119.690 119.600 0.092 0.000 2.514 139 M HA 0.037 4.659 4.480 0.238 0.000 0.258 139 M C 0.281 176.562 176.300 -0.032 0.000 1.119 139 M CA 0.345 55.658 55.300 0.022 0.000 1.111 139 M CB 0.656 33.272 32.600 0.026 0.000 1.390 139 M HN -0.199 nan 8.290 nan 0.000 0.475 140 V N 3.892 123.835 119.914 0.050 0.000 2.479 140 V HA 0.089 4.351 4.120 0.238 0.000 0.281 140 V C 0.058 176.150 176.094 -0.004 0.000 1.031 140 V CA 0.314 62.653 62.300 0.065 0.000 1.038 140 V CB -0.523 31.364 31.823 0.107 0.000 0.981 140 V HN 0.391 nan 8.190 nan 0.000 0.478 141 K N 4.666 125.044 120.400 -0.037 0.000 2.625 141 K HA 0.548 5.010 4.320 0.238 0.000 0.284 141 K C -3.397 173.191 176.600 -0.019 0.000 0.984 141 K CA -2.033 54.221 56.287 -0.054 0.000 0.865 141 K CB 1.644 34.013 32.500 -0.217 0.000 1.468 141 K HN 0.185 nan 8.250 nan 0.000 0.407 142 P HA 0.031 nan 4.420 nan 0.000 0.264 142 P C 0.596 177.888 177.300 -0.013 0.000 1.183 142 P CA 1.710 64.814 63.100 0.006 0.000 0.763 142 P CB 0.558 32.264 31.700 0.010 0.000 0.807 143 G N 2.406 111.202 108.800 -0.008 0.000 2.217 143 G HA2 -0.259 3.844 3.960 0.238 0.000 0.246 143 G HA3 -0.259 3.844 3.960 0.238 0.000 0.246 143 G C 0.209 175.094 174.900 -0.024 0.000 0.990 143 G CA -0.229 44.862 45.100 -0.016 0.000 0.627 143 G HN 0.592 nan 8.290 nan 0.000 0.522 144 I N 1.364 121.916 120.570 -0.030 0.000 2.581 144 I HA 0.322 4.634 4.170 0.238 0.000 0.288 144 I C 0.239 176.338 176.117 -0.030 0.000 1.047 144 I CA -0.836 60.444 61.300 -0.034 0.000 1.374 144 I CB 0.676 38.650 38.000 -0.043 0.000 1.423 144 I HN 0.169 nan 8.210 nan 0.000 0.549 145 N N 6.109 124.788 118.700 -0.035 0.000 2.472 145 N HA 0.125 5.007 4.740 0.238 0.000 0.277 145 N C 0.863 176.337 175.510 -0.060 0.000 1.081 145 N CA -0.139 52.883 53.050 -0.046 0.000 0.973 145 N CB 1.503 39.965 38.487 -0.043 0.000 1.105 145 N HN 0.705 nan 8.380 nan 0.000 0.470 146 L N 3.571 124.738 121.223 -0.093 0.000 2.129 146 L HA -0.222 4.260 4.340 0.238 0.000 0.212 146 L C 2.451 179.257 176.870 -0.107 0.000 1.087 146 L CA 1.315 56.080 54.840 -0.126 0.000 0.757 146 L CB -0.162 41.776 42.059 -0.203 0.000 0.896 146 L HN 0.645 nan 8.230 nan 0.000 0.434 147 R N -0.320 120.122 120.500 -0.096 0.000 2.120 147 R HA -0.198 4.284 4.340 0.238 0.000 0.234 147 R C 1.738 177.999 176.300 -0.064 0.000 1.123 147 R CA 1.424 57.466 56.100 -0.096 0.000 0.975 147 R CB -0.365 29.884 30.300 -0.084 0.000 0.866 147 R HN 0.175 nan 8.270 nan 0.000 0.446 148 E N 0.896 121.071 120.200 -0.041 0.000 2.208 148 E HA -0.000 4.492 4.350 0.238 0.000 0.193 148 E C 1.788 178.388 176.600 -0.000 0.000 0.988 148 E CA 1.042 57.432 56.400 -0.017 0.000 0.828 148 E CB -0.041 29.651 29.700 -0.013 0.000 0.763 148 E HN 0.435 nan 8.360 nan 0.000 0.478 149 I N -0.319 120.249 120.570 -0.004 0.000 2.233 149 I HA -0.138 4.175 4.170 0.238 0.000 0.243 149 I C 2.325 178.469 176.117 0.046 0.000 1.093 149 I CA 1.177 62.495 61.300 0.031 0.000 1.380 149 I CB -0.583 37.445 38.000 0.046 0.000 1.067 149 I HN 0.185 nan 8.210 nan 0.000 0.413 150 G N 0.688 109.486 108.800 -0.002 0.000 2.422 150 G HA2 -0.230 3.873 3.960 0.238 0.000 0.218 150 G HA3 -0.230 3.873 3.960 0.238 0.000 0.218 150 G C 1.874 176.800 174.900 0.044 0.000 1.146 150 G CA 0.844 45.945 45.100 0.001 0.000 0.769 150 G HN 0.481 nan 8.290 nan 0.000 0.547 151 A N 1.138 123.969 122.820 0.019 0.000 1.902 151 A HA 0.262 4.725 4.320 0.238 0.000 0.217 151 A C 2.799 180.435 177.584 0.087 0.000 1.181 151 A CA 2.251 54.319 52.037 0.052 0.000 0.623 151 A CB -0.719 18.298 19.000 0.028 0.000 0.818 151 A HN 0.760 nan 8.150 nan 0.000 0.443 152 A N -0.165 122.703 122.820 0.081 0.000 1.930 152 A HA -0.017 4.445 4.320 0.238 0.000 0.217 152 A C 2.104 179.779 177.584 0.152 0.000 1.175 152 A CA 1.371 53.468 52.037 0.100 0.000 0.627 152 A CB -0.559 18.482 19.000 0.068 0.000 0.815 152 A HN 0.491 nan 8.150 nan 0.000 0.443 153 I N -0.625 120.040 120.570 0.157 0.000 2.179 153 I HA -0.325 3.988 4.170 0.238 0.000 0.242 153 I C 2.826 179.092 176.117 0.248 0.000 1.088 153 I CA 1.927 63.354 61.300 0.212 0.000 1.357 153 I CB -0.378 37.753 38.000 0.218 0.000 1.051 153 I HN 0.528 nan 8.210 nan 0.000 0.409 154 Q N 1.459 121.387 119.800 0.212 0.000 2.050 154 Q HA -0.292 4.190 4.340 0.238 0.000 0.202 154 Q C 2.270 178.368 176.000 0.164 0.000 0.980 154 Q CA 1.965 57.886 55.803 0.197 0.000 0.840 154 Q CB -0.058 28.801 28.738 0.201 0.000 0.898 154 Q HN 0.349 nan 8.270 nan 0.000 0.424 155 K N -0.472 120.022 120.400 0.157 0.000 2.032 155 K HA -0.206 4.257 4.320 0.238 0.000 0.209 155 K C 1.915 178.604 176.600 0.148 0.000 1.048 155 K CA 1.535 57.900 56.287 0.130 0.000 0.927 155 K CB -0.366 32.206 32.500 0.121 0.000 0.712 155 K HN 0.256 nan 8.250 nan 0.000 0.441 156 F N 1.049 121.035 119.950 0.059 0.000 2.075 156 F HA -0.181 4.488 4.527 0.237 0.000 0.297 156 F C 1.831 177.668 175.800 0.062 0.000 1.113 156 F CA 1.316 59.349 58.000 0.054 0.000 1.218 156 F CB -0.418 38.619 39.000 0.061 0.000 0.984 156 F HN -0.189 nan 8.300 nan 0.000 0.472 157 V N 0.709 120.687 119.914 0.107 0.000 2.295 157 V HA -0.304 3.959 4.120 0.238 0.000 0.246 157 V C 2.268 178.343 176.094 -0.031 0.000 1.049 157 V CA 2.401 64.731 62.300 0.050 0.000 1.024 157 V CB -0.718 31.225 31.823 0.201 0.000 0.648 157 V HN 0.377 nan 8.190 nan 0.000 0.447 158 E N 0.159 120.359 120.200 0.000 0.000 2.106 158 E HA -0.143 4.350 4.350 0.238 0.000 0.192 158 E C 2.243 178.777 176.600 -0.109 0.000 0.984 158 E CA 1.152 57.535 56.400 -0.028 0.000 0.806 158 E CB -0.302 29.407 29.700 0.014 0.000 0.750 158 E HN 0.600 nan 8.360 nan 0.000 0.458 159 A N 1.333 124.071 122.820 -0.136 0.000 2.121 159 A HA -0.141 4.321 4.320 0.238 0.000 0.218 159 A C 1.667 179.086 177.584 -0.276 0.000 1.154 159 A CA 0.959 52.894 52.037 -0.170 0.000 0.679 159 A CB -0.039 18.883 19.000 -0.129 0.000 0.795 159 A HN 0.033 nan 8.150 nan 0.000 0.458 160 E N -1.140 118.822 120.200 -0.395 0.000 2.479 160 E HA 0.189 4.682 4.350 0.238 0.000 0.193 160 E C 1.137 177.301 176.600 -0.726 0.000 1.049 160 E CA 0.614 56.701 56.400 -0.522 0.000 0.870 160 E CB -0.105 29.263 29.700 -0.552 0.000 0.944 160 E HN 0.757 nan 8.360 nan 0.000 0.492 161 G N 1.037 109.544 108.800 -0.488 0.000 2.132 161 G HA2 -0.255 3.848 3.960 0.238 0.000 0.234 161 G HA3 -0.255 3.848 3.960 0.238 0.000 0.234 161 G C -0.049 174.637 174.900 -0.356 0.000 0.989 161 G CA 0.088 44.929 45.100 -0.431 0.000 0.676 161 G HN 0.130 nan 8.290 nan 0.000 0.522 162 F N 0.506 120.425 119.950 -0.052 0.000 2.631 162 F HA 0.866 5.535 4.527 0.238 0.000 0.350 162 F C 0.732 176.525 175.800 -0.012 0.000 1.080 162 F CA -1.333 56.650 58.000 -0.028 0.000 1.026 162 F CB 1.630 40.614 39.000 -0.026 0.000 1.347 162 F HN 0.013 nan 8.300 nan 0.000 0.501 163 S N -0.041 115.793 115.700 0.224 0.000 2.568 163 S HA 0.635 5.247 4.470 0.238 0.000 0.293 163 S C -1.397 173.268 174.600 0.108 0.000 1.089 163 S CA -0.724 57.549 58.200 0.121 0.000 0.945 163 S CB 2.327 65.574 63.200 0.078 0.000 1.077 163 S HN 0.436 nan 8.310 nan 0.000 0.485 164 V N 2.946 122.919 119.914 0.098 0.000 2.435 164 V HA 0.499 4.762 4.120 0.238 0.000 0.290 164 V C -0.491 175.649 176.094 0.077 0.000 1.030 164 V CA -0.538 61.831 62.300 0.114 0.000 0.881 164 V CB 1.521 33.451 31.823 0.180 0.000 0.983 164 V HN 0.712 nan 8.190 nan 0.000 0.445 165 V N 9.140 129.111 119.914 0.094 0.000 2.529 165 V HA 0.251 4.513 4.120 0.238 0.000 0.292 165 V C 1.400 177.541 176.094 0.079 0.000 1.028 165 V CA -0.112 62.236 62.300 0.080 0.000 1.074 165 V CB 0.858 32.760 31.823 0.132 0.000 0.958 165 V HN 0.914 nan 8.190 nan 0.000 0.481 166 R N 3.292 123.749 120.500 -0.071 0.000 2.140 166 R HA 0.019 4.502 4.340 0.238 0.000 0.213 166 R C 1.582 177.827 176.300 -0.093 0.000 1.059 166 R CA 0.563 56.535 56.100 -0.214 0.000 1.000 166 R CB 0.037 30.057 30.300 -0.468 0.000 0.910 166 R HN 0.699 nan 8.270 nan 0.000 0.455 167 E N -0.547 119.528 120.200 -0.208 0.000 2.435 167 E HA 0.015 4.508 4.350 0.238 0.000 0.195 167 E C -0.473 175.703 176.600 -0.707 0.000 1.029 167 E CA 0.623 56.728 56.400 -0.492 0.000 0.865 167 E CB 0.118 29.380 29.700 -0.730 0.000 0.833 167 E HN 0.200 nan 8.360 nan 0.000 0.510 168 Y N -1.563 118.793 120.300 0.095 0.000 2.536 168 Y HA 0.526 5.209 4.550 0.222 0.000 0.347 168 Y C -0.185 175.833 175.900 0.197 0.000 1.000 168 Y CA -1.414 56.756 58.100 0.116 0.000 1.051 168 Y CB 1.486 39.990 38.460 0.074 0.000 1.259 168 Y HN -0.205 nan 8.280 nan 0.000 0.468 169 C N 0.192 119.697 119.300 0.341 0.000 3.171 169 C HA 0.807 5.409 4.460 0.238 0.000 0.308 169 C C 0.801 175.974 174.990 0.307 0.000 1.334 169 C CA -1.082 58.035 59.018 0.165 0.000 1.473 169 C CB 1.622 29.379 27.740 0.029 0.000 1.866 169 C HN 1.102 nan 8.230 nan 0.000 0.465 170 G N -0.341 108.555 108.800 0.160 0.000 2.653 170 G HA2 0.569 4.672 3.960 0.238 0.000 0.265 170 G HA3 0.569 4.672 3.960 0.238 0.000 0.265 170 G C -0.868 174.192 174.900 0.266 0.000 1.237 170 G CA 0.085 45.353 45.100 0.279 0.000 0.946 170 G HN 1.094 nan 8.290 nan 0.000 0.522 171 H N -3.608 115.597 119.070 0.225 0.000 3.079 171 H HA 0.557 5.189 4.556 0.127 0.000 0.356 171 H C 0.232 175.699 175.328 0.232 0.000 1.221 171 H CA -0.721 55.445 56.048 0.196 0.000 1.185 171 H CB 0.459 30.378 29.762 0.261 0.000 1.882 171 H HN 0.824 nan 8.280 nan 0.000 0.543 172 G N 0.903 109.852 108.800 0.248 0.000 2.562 172 G HA2 0.332 4.435 3.960 0.238 0.000 0.233 172 G HA3 0.332 4.435 3.960 0.238 0.000 0.233 172 G C -0.485 174.580 174.900 0.275 0.000 1.266 172 G CA 0.171 45.418 45.100 0.245 0.000 0.852 172 G HN 0.884 nan 8.290 nan 0.000 0.581 173 I N 0.400 121.093 120.570 0.206 0.000 2.842 173 I HA 0.646 4.958 4.170 0.238 0.000 0.297 173 I C 0.370 176.584 176.117 0.162 0.000 1.380 173 I CA 0.169 61.571 61.300 0.169 0.000 1.018 173 I CB 1.804 39.902 38.000 0.163 0.000 1.311 173 I HN 0.975 nan 8.210 nan 0.000 0.439 174 G N 4.997 113.880 108.800 0.139 0.000 2.680 174 G HA2 0.085 4.188 3.960 0.238 0.000 0.092 174 G HA3 0.085 4.188 3.960 0.238 0.000 0.092 174 G C 0.306 175.248 174.900 0.069 0.000 1.097 174 G CA -0.254 45.007 45.100 0.269 0.000 1.368 174 G HN 0.526 nan 8.290 nan 0.000 0.619 175 R N 0.637 120.998 120.500 -0.232 0.000 2.115 175 R HA 0.146 4.628 4.340 0.238 0.000 0.230 175 R C 1.440 177.717 176.300 -0.037 0.000 1.111 175 R CA 1.001 56.893 56.100 -0.346 0.000 0.976 175 R CB -0.266 29.827 30.300 -0.345 0.000 0.870 175 R HN 0.411 nan 8.270 nan 0.000 0.445 176 G N -1.018 107.737 108.800 -0.075 0.000 2.410 176 G HA2 0.198 4.301 3.960 0.238 0.000 0.330 176 G HA3 0.198 4.301 3.960 0.238 0.000 0.330 176 G C -0.237 174.372 174.900 -0.484 0.000 1.142 176 G CA -0.669 44.350 45.100 -0.135 0.000 0.902 176 G HN -0.043 nan 8.290 nan 0.000 0.491 177 F N 0.560 120.028 119.950 -0.804 0.000 2.074 177 F HA 0.104 4.777 4.527 0.243 0.000 0.293 177 F C 0.862 176.253 175.800 -0.682 0.000 1.116 177 F CA 0.707 58.117 58.000 -0.983 0.000 1.212 177 F CB -0.397 38.101 39.000 -0.836 0.000 0.998 177 F HN 0.411 nan 8.300 nan 0.000 0.471 178 H N 0.331 119.417 119.070 0.027 0.000 2.718 178 H HA 0.414 5.063 4.556 0.154 0.000 0.295 178 H C -0.551 174.828 175.328 0.086 0.000 1.051 178 H CA -0.595 55.440 56.048 -0.023 0.000 1.260 178 H CB 0.634 30.269 29.762 -0.210 0.000 1.403 178 H HN 0.168 nan 8.280 nan 0.000 0.488 179 E N 1.662 121.997 120.200 0.226 0.000 2.264 179 E HA 0.240 4.733 4.350 0.238 0.000 0.260 179 E C -0.311 176.386 176.600 0.161 0.000 0.961 179 E CA -1.070 55.428 56.400 0.163 0.000 0.834 179 E CB 1.796 31.578 29.700 0.137 0.000 1.230 179 E HN 0.541 nan 8.360 nan 0.000 0.412 180 E N 2.042 122.307 120.200 0.108 0.000 2.415 180 E HA 0.061 4.554 4.350 0.238 0.000 0.262 180 E C -2.066 174.577 176.600 0.072 0.000 1.038 180 E CA -1.173 55.272 56.400 0.075 0.000 0.921 180 E CB 0.235 29.963 29.700 0.046 0.000 0.950 180 E HN 0.197 nan 8.360 nan 0.000 0.438 181 P HA 0.079 nan 4.420 nan 0.000 0.283 181 P C -1.102 176.193 177.300 -0.008 0.000 1.278 181 P CA -0.595 62.487 63.100 -0.030 0.000 0.834 181 P CB 0.767 32.393 31.700 -0.123 0.000 1.150 182 Q N -0.059 119.731 119.800 -0.016 0.000 2.304 182 Q HA 0.297 4.780 4.340 0.238 0.000 0.260 182 Q C -0.524 175.413 176.000 -0.106 0.000 0.965 182 Q CA -0.400 55.396 55.803 -0.011 0.000 0.898 182 Q CB 0.794 29.529 28.738 -0.004 0.000 1.196 182 Q HN 0.193 nan 8.270 nan 0.000 0.402 183 V N 5.504 125.347 119.914 -0.119 0.000 2.259 183 V HA 0.212 4.474 4.120 0.238 0.000 0.267 183 V C 0.114 175.992 176.094 -0.360 0.000 1.051 183 V CA -0.377 61.791 62.300 -0.220 0.000 0.830 183 V CB 0.140 31.876 31.823 -0.145 0.000 1.080 183 V HN 0.635 nan 8.190 nan 0.000 0.467 184 L N 3.878 124.898 121.223 -0.337 0.000 2.439 184 L HA 0.329 4.812 4.340 0.238 0.000 0.269 184 L C 0.851 177.488 176.870 -0.388 0.000 1.179 184 L CA -0.171 54.428 54.840 -0.402 0.000 0.828 184 L CB 0.329 42.066 42.059 -0.537 0.000 1.106 184 L HN 0.682 nan 8.230 nan 0.000 0.467 185 H N 0.834 119.948 119.070 0.073 0.000 2.505 185 H HA 0.172 4.876 4.556 0.247 0.000 0.289 185 H C -0.823 174.626 175.328 0.201 0.000 1.052 185 H CA -0.278 55.853 56.048 0.138 0.000 1.156 185 H CB 0.032 29.906 29.762 0.188 0.000 1.507 185 H HN 0.521 nan 8.280 nan 0.000 0.548 186 Y N -3.220 117.146 120.300 0.111 0.000 2.669 186 Y HA 0.408 5.100 4.550 0.236 0.000 0.335 186 Y C -0.914 175.015 175.900 0.048 0.000 1.116 186 Y CA -1.994 56.157 58.100 0.086 0.000 1.081 186 Y CB 0.865 39.369 38.460 0.073 0.000 1.297 186 Y HN -0.242 nan 8.280 nan 0.000 0.484 187 D N 1.643 122.128 120.400 0.142 0.000 2.344 187 D HA 0.177 4.960 4.640 0.238 0.000 0.253 187 D C -1.004 175.304 176.300 0.012 0.000 1.255 187 D CA 0.558 54.581 54.000 0.038 0.000 0.894 187 D CB 0.837 41.697 40.800 0.099 0.000 1.067 187 D HN 0.582 nan 8.370 nan 0.000 0.492 188 S N 3.564 119.165 115.700 -0.164 0.000 2.456 188 S HA 0.240 4.853 4.470 0.238 0.000 0.316 188 S C 1.053 175.616 174.600 -0.061 0.000 1.089 188 S CA -0.767 57.373 58.200 -0.100 0.000 1.101 188 S CB 1.320 64.389 63.200 -0.219 0.000 0.995 188 S HN 0.547 nan 8.310 nan 0.000 0.468 189 R N 3.124 123.616 120.500 -0.014 0.000 2.148 189 R HA 0.042 4.525 4.340 0.238 0.000 0.227 189 R C 0.690 176.976 176.300 -0.024 0.000 1.103 189 R CA 0.718 56.811 56.100 -0.013 0.000 0.983 189 R CB -0.084 30.218 30.300 0.004 0.000 0.874 189 R HN 0.772 nan 8.270 nan 0.000 0.451 190 E N 1.945 122.129 120.200 -0.027 0.000 2.558 190 E HA -0.068 4.425 4.350 0.238 0.000 0.255 190 E C -0.815 175.760 176.600 -0.043 0.000 0.968 190 E CA 0.153 56.535 56.400 -0.030 0.000 0.939 190 E CB 0.522 30.205 29.700 -0.029 0.000 0.921 190 E HN 0.192 nan 8.360 nan 0.000 0.477 191 T N 5.485 120.018 114.554 -0.034 0.000 2.657 191 T HA -0.164 4.328 4.350 0.238 0.000 0.245 191 T C 0.312 174.985 174.700 -0.045 0.000 1.021 191 T CA 1.088 63.166 62.100 -0.036 0.000 1.155 191 T CB -0.227 68.626 68.868 -0.026 0.000 1.022 191 T HN 0.755 nan 8.240 nan 0.000 0.477 192 N N 1.204 119.871 118.700 -0.056 0.000 6.695 192 N HA -0.007 4.875 4.740 0.238 0.000 0.116 192 N C -1.914 173.564 175.510 -0.054 0.000 1.058 192 N CA -0.282 52.738 53.050 -0.049 0.000 1.218 192 N CB -0.090 38.377 38.487 -0.035 0.000 1.419 192 N HN 0.396 nan 8.380 nan 0.000 1.203 193 V N 3.347 123.219 119.914 -0.070 0.000 2.443 193 V HA 0.428 4.691 4.120 0.238 0.000 0.293 193 V C 0.042 176.095 176.094 -0.067 0.000 1.021 193 V CA -0.562 61.695 62.300 -0.072 0.000 0.848 193 V CB 1.799 33.559 31.823 -0.105 0.000 0.998 193 V HN 0.276 nan 8.190 nan 0.000 0.424 194 V N 6.553 126.441 119.914 -0.043 0.000 2.407 194 V HA 0.400 4.662 4.120 0.238 0.000 0.278 194 V C 0.301 176.386 176.094 -0.016 0.000 1.037 194 V CA -0.512 61.770 62.300 -0.030 0.000 0.900 194 V CB 1.517 33.328 31.823 -0.019 0.000 0.983 194 V HN 0.617 nan 8.190 nan 0.000 0.459 195 L N 5.245 126.465 121.223 -0.004 0.000 2.439 195 L HA 0.399 4.881 4.340 0.238 0.000 0.269 195 L C 0.296 177.190 176.870 0.041 0.000 1.179 195 L CA 0.106 54.968 54.840 0.038 0.000 0.828 195 L CB 0.308 42.418 42.059 0.084 0.000 1.106 195 L HN 0.603 nan 8.230 nan 0.000 0.467 196 K N 2.637 123.073 120.400 0.060 0.000 2.435 196 K HA 0.462 4.925 4.320 0.238 0.000 0.251 196 K C -2.561 174.073 176.600 0.057 0.000 0.954 196 K CA -1.942 54.373 56.287 0.047 0.000 0.820 196 K CB 2.151 34.675 32.500 0.039 0.000 1.292 196 K HN 0.210 nan 8.250 nan 0.000 0.436 197 P HA -0.026 nan 4.420 nan 0.000 0.265 197 P C 0.508 177.831 177.300 0.037 0.000 1.193 197 P CA 0.889 64.009 63.100 0.033 0.000 0.765 197 P CB 0.480 32.193 31.700 0.020 0.000 0.823 198 G N 1.557 110.376 108.800 0.032 0.000 2.195 198 G HA2 -0.264 3.839 3.960 0.238 0.000 0.246 198 G HA3 -0.264 3.839 3.960 0.238 0.000 0.246 198 G C 0.204 175.141 174.900 0.062 0.000 0.984 198 G CA -0.276 44.844 45.100 0.034 0.000 0.633 198 G HN 0.450 nan 8.290 nan 0.000 0.525 199 M N 1.967 121.623 119.600 0.093 0.000 2.238 199 M HA 0.449 5.071 4.480 0.238 0.000 0.347 199 M C 0.733 177.116 176.300 0.138 0.000 1.173 199 M CA 1.077 56.470 55.300 0.156 0.000 1.147 199 M CB 0.807 33.548 32.600 0.235 0.000 1.547 199 M HN 0.434 nan 8.290 nan 0.000 0.455 200 T N 1.032 115.685 114.554 0.166 0.000 2.881 200 T HA 0.809 5.302 4.350 0.238 0.000 0.290 200 T C -0.830 173.981 174.700 0.185 0.000 1.000 200 T CA -0.801 61.338 62.100 0.065 0.000 0.978 200 T CB 1.071 69.975 68.868 0.060 0.000 0.997 200 T HN 0.615 nan 8.240 nan 0.000 0.443 201 F N -1.145 118.815 119.950 0.017 0.000 2.741 201 F HA 0.819 5.484 4.527 0.229 0.000 0.313 201 F C -0.527 175.243 175.800 -0.050 0.000 1.153 201 F CA -1.131 56.856 58.000 -0.022 0.000 0.931 201 F CB 0.933 39.930 39.000 -0.006 0.000 1.335 201 F HN 0.740 nan 8.300 nan 0.000 0.460 202 T N -0.222 114.397 114.554 0.107 0.000 2.945 202 T HA 0.833 5.325 4.350 0.238 0.000 0.286 202 T C -0.764 174.097 174.700 0.269 0.000 1.025 202 T CA -0.647 61.478 62.100 0.042 0.000 1.039 202 T CB 1.567 70.325 68.868 -0.184 0.000 1.068 202 T HN 0.723 nan 8.240 nan 0.000 0.497 203 I N 2.026 122.752 120.570 0.259 0.000 2.498 203 I HA 0.421 4.734 4.170 0.238 0.000 0.290 203 I C -0.139 176.146 176.117 0.280 0.000 1.032 203 I CA -0.770 60.749 61.300 0.364 0.000 1.073 203 I CB 2.033 40.231 38.000 0.330 0.000 1.251 203 I HN 0.970 nan 8.210 nan 0.000 0.426 204 E N 5.736 126.122 120.200 0.311 0.000 3.990 204 E HA 0.263 4.755 4.350 0.238 0.000 0.246 204 E C -2.915 173.503 176.600 -0.304 0.000 1.179 204 E CA -1.495 54.952 56.400 0.079 0.000 1.287 204 E CB 0.682 30.516 29.700 0.223 0.000 1.241 204 E HN 0.211 nan 8.360 nan 0.000 0.406 205 P HA 0.015 nan 4.420 nan 0.000 0.268 205 P C -0.399 176.784 177.300 -0.195 0.000 1.204 205 P CA 0.202 62.893 63.100 -0.682 0.000 0.768 205 P CB 0.791 32.296 31.700 -0.324 0.000 0.842 206 M N 2.868 122.422 119.600 -0.078 0.000 2.149 206 M HA 0.359 4.982 4.480 0.238 0.000 0.342 206 M C -0.568 175.744 176.300 0.020 0.000 1.068 206 M CA -0.733 54.567 55.300 -0.001 0.000 0.991 206 M CB 1.855 34.485 32.600 0.050 0.000 1.596 206 M HN 0.036 nan 8.290 nan 0.000 0.439 207 V N 3.675 123.582 119.914 -0.011 0.000 2.531 207 V HA 0.470 4.733 4.120 0.238 0.000 0.301 207 V C -0.612 175.433 176.094 -0.083 0.000 1.034 207 V CA -0.998 61.291 62.300 -0.018 0.000 0.865 207 V CB 2.006 33.813 31.823 -0.026 0.000 0.995 207 V HN 0.764 nan 8.190 nan 0.000 0.424 208 N N 2.523 121.197 118.700 -0.044 0.000 2.443 208 N HA 0.558 5.441 4.740 0.238 0.000 0.295 208 N C 0.893 176.361 175.510 -0.069 0.000 1.076 208 N CA -0.108 52.907 53.050 -0.058 0.000 0.919 208 N CB 2.100 40.588 38.487 0.003 0.000 1.176 208 N HN 0.710 nan 8.380 nan 0.000 0.487 209 A N 1.195 123.950 122.820 -0.108 0.000 1.969 209 A HA 0.107 4.569 4.320 0.238 0.000 0.218 209 A C 1.290 178.996 177.584 0.204 0.000 1.169 209 A CA 1.743 53.794 52.037 0.024 0.000 0.635 209 A CB -0.577 18.416 19.000 -0.011 0.000 0.810 209 A HN 0.649 nan 8.150 nan 0.000 0.445 210 G N -0.663 108.196 108.800 0.098 0.000 3.365 210 G HA2 0.429 4.532 3.960 0.238 0.000 0.185 210 G HA3 0.429 4.532 3.960 0.238 0.000 0.185 210 G C -0.048 174.894 174.900 0.070 0.000 1.565 210 G CA -0.503 44.647 45.100 0.082 0.000 0.984 210 G HN 0.343 nan 8.290 nan 0.000 0.604 211 K N 0.351 120.776 120.400 0.042 0.000 2.090 211 K HA 0.225 4.688 4.320 0.238 0.000 0.250 211 K C 1.357 177.972 176.600 0.024 0.000 1.004 211 K CA -0.316 55.989 56.287 0.030 0.000 0.919 211 K CB 1.626 34.136 32.500 0.017 0.000 1.045 211 K HN 0.514 nan 8.250 nan 0.000 0.471 212 K N 0.254 120.662 120.400 0.014 0.000 2.288 212 K HA -0.035 4.427 4.320 0.238 0.000 0.201 212 K C -0.250 176.348 176.600 -0.003 0.000 1.048 212 K CA 0.948 57.238 56.287 0.005 0.000 0.956 212 K CB 0.112 32.601 32.500 -0.018 0.000 0.746 212 K HN 0.352 nan 8.250 nan 0.000 0.461 213 E N 1.640 121.837 120.200 -0.006 0.000 2.398 213 E HA 0.203 4.695 4.350 0.238 0.000 0.263 213 E C -0.010 176.595 176.600 0.008 0.000 1.046 213 E CA -0.121 56.274 56.400 -0.009 0.000 0.908 213 E CB 0.711 30.404 29.700 -0.012 0.000 0.963 213 E HN 0.423 nan 8.360 nan 0.000 0.431 214 I N -1.692 118.886 120.570 0.013 0.000 3.067 214 I HA 0.651 4.964 4.170 0.238 0.000 0.312 214 I C -0.461 175.676 176.117 0.033 0.000 1.073 214 I CA -1.150 60.173 61.300 0.038 0.000 1.016 214 I CB 2.035 40.085 38.000 0.082 0.000 1.227 214 I HN 0.122 nan 8.210 nan 0.000 0.456 215 R N 1.020 121.547 120.500 0.045 0.000 2.621 215 R HA 0.551 5.033 4.340 0.238 0.000 0.284 215 R C -1.400 174.935 176.300 0.058 0.000 0.998 215 R CA -0.658 55.466 56.100 0.040 0.000 0.895 215 R CB 2.596 32.913 30.300 0.028 0.000 1.195 215 R HN 0.849 nan 8.270 nan 0.000 0.450 216 T N 4.347 118.935 114.554 0.058 0.000 2.799 216 T HA 0.376 4.869 4.350 0.238 0.000 0.286 216 T C 0.457 175.187 174.700 0.050 0.000 0.973 216 T CA -0.544 61.597 62.100 0.069 0.000 1.035 216 T CB 0.949 69.860 68.868 0.072 0.000 0.932 216 T HN 0.229 nan 8.240 nan 0.000 0.469 217 M N 1.953 121.591 119.600 0.063 0.000 2.369 217 M HA 0.344 4.966 4.480 0.238 0.000 0.291 217 M C 0.836 177.167 176.300 0.053 0.000 1.178 217 M CA -0.791 54.543 55.300 0.058 0.000 0.996 217 M CB 0.494 33.137 32.600 0.072 0.000 1.472 217 M HN 0.503 nan 8.290 nan 0.000 0.496 218 K N 2.481 122.909 120.400 0.046 0.000 2.034 218 K HA -0.038 4.424 4.320 0.238 0.000 0.225 218 K C -0.789 175.852 176.600 0.069 0.000 1.190 218 K CA 0.586 56.899 56.287 0.043 0.000 1.152 218 K CB -0.601 31.919 32.500 0.033 0.000 1.300 218 K HN 0.683 nan 8.250 nan 0.000 0.268 219 D N 1.127 121.580 120.400 0.089 0.000 2.649 219 D HA -0.004 4.778 4.640 0.238 0.000 0.507 219 D C 0.690 177.098 176.300 0.179 0.000 1.091 219 D CA 0.297 54.386 54.000 0.148 0.000 1.076 219 D CB -0.707 40.206 40.800 0.189 0.000 1.647 219 D HN 0.448 nan 8.370 nan 0.000 0.356 220 G N -0.406 108.419 108.800 0.040 0.000 2.179 220 G HA2 -0.298 3.805 3.960 0.238 0.000 0.260 220 G HA3 -0.298 3.805 3.960 0.238 0.000 0.260 220 G C 0.532 175.233 174.900 -0.330 0.000 0.977 220 G CA 0.542 45.519 45.100 -0.206 0.000 0.641 220 G HN 0.275 nan 8.290 nan 0.000 0.533 221 W N -0.436 120.930 121.300 0.110 0.000 4.634 221 W HA 0.201 4.997 4.660 0.227 0.000 0.188 221 W C 0.720 177.336 176.519 0.160 0.000 1.087 221 W CA 0.931 58.374 57.345 0.164 0.000 1.788 221 W CB -0.246 29.350 29.460 0.227 0.000 0.651 221 W HN 0.163 nan 8.180 nan 0.000 0.982 222 T N 3.128 117.894 114.554 0.353 0.000 2.853 222 T HA 0.279 4.771 4.350 0.238 0.000 0.298 222 T C 0.054 174.829 174.700 0.125 0.000 0.978 222 T CA 0.431 62.661 62.100 0.216 0.000 1.152 222 T CB 1.530 70.498 68.868 0.167 0.000 0.914 222 T HN -0.344 nan 8.240 nan 0.000 0.539 223 V N 4.999 124.948 119.914 0.059 0.000 2.459 223 V HA 0.486 4.749 4.120 0.238 0.000 0.295 223 V C 0.130 176.239 176.094 0.025 0.000 1.029 223 V CA -0.819 61.501 62.300 0.034 0.000 0.874 223 V CB 1.741 33.544 31.823 -0.034 0.000 0.985 223 V HN 0.763 nan 8.190 nan 0.000 0.438 224 K N 1.442 121.865 120.400 0.039 0.000 2.395 224 K HA 0.603 5.066 4.320 0.238 0.000 0.247 224 K C -0.205 176.412 176.600 0.029 0.000 0.973 224 K CA -0.792 55.511 56.287 0.028 0.000 0.828 224 K CB 2.190 34.707 32.500 0.028 0.000 1.272 224 K HN 0.792 nan 8.250 nan 0.000 0.439 225 T N -1.313 113.253 114.554 0.019 0.000 2.916 225 T HA 0.048 4.541 4.350 0.238 0.000 0.303 225 T C 1.081 175.792 174.700 0.018 0.000 1.025 225 T CA -0.308 61.803 62.100 0.018 0.000 1.142 225 T CB 1.119 69.994 68.868 0.010 0.000 0.947 225 T HN 0.677 nan 8.240 nan 0.000 0.544 226 K N 1.330 121.740 120.400 0.017 0.000 2.097 226 K HA -0.168 4.294 4.320 0.238 0.000 0.206 226 K C 1.283 177.890 176.600 0.012 0.000 1.049 226 K CA 1.858 58.154 56.287 0.014 0.000 0.933 226 K CB -0.184 32.321 32.500 0.009 0.000 0.717 226 K HN 0.862 nan 8.250 nan 0.000 0.442 227 D N -0.569 119.838 120.400 0.012 0.000 2.339 227 D HA -0.036 4.746 4.640 0.238 0.000 0.217 227 D C -0.081 176.226 176.300 0.013 0.000 1.050 227 D CA -0.045 53.962 54.000 0.012 0.000 0.856 227 D CB -0.050 40.759 40.800 0.014 0.000 0.922 227 D HN 0.156 nan 8.370 nan 0.000 0.518 228 R N -0.301 120.206 120.500 0.012 0.000 3.875 228 R HA -0.171 4.311 4.340 0.238 0.000 0.321 228 R C -0.063 176.242 176.300 0.009 0.000 1.196 228 R CA 0.854 56.960 56.100 0.011 0.000 0.868 228 R CB -2.608 27.699 30.300 0.011 0.000 1.333 228 R HN 0.510 nan 8.270 nan 0.000 0.522 229 S N 0.110 115.816 115.700 0.010 0.000 2.584 229 S HA 0.351 4.964 4.470 0.238 0.000 0.270 229 S C 0.831 175.426 174.600 -0.008 0.000 1.346 229 S CA -0.815 57.389 58.200 0.007 0.000 1.018 229 S CB 1.038 64.248 63.200 0.017 0.000 0.899 229 S HN 0.271 nan 8.310 nan 0.000 0.542 230 L N 1.778 122.988 121.223 -0.020 0.000 2.467 230 L HA 0.359 4.842 4.340 0.238 0.000 0.270 230 L C 0.742 177.569 176.870 -0.073 0.000 1.205 230 L CA -0.092 54.721 54.840 -0.044 0.000 0.828 230 L CB 0.827 42.854 42.059 -0.054 0.000 1.101 230 L HN 0.826 nan 8.230 nan 0.000 0.479 231 S N 1.018 116.675 115.700 -0.072 0.000 2.541 231 S HA 0.843 5.455 4.470 0.238 0.000 0.280 231 S C -1.003 173.543 174.600 -0.091 0.000 1.112 231 S CA -0.380 57.770 58.200 -0.084 0.000 0.925 231 S CB 1.776 64.948 63.200 -0.047 0.000 1.067 231 S HN 0.735 nan 8.310 nan 0.000 0.479 232 A N 2.826 125.583 122.820 -0.104 0.000 2.469 232 A HA 0.880 5.343 4.320 0.238 0.000 0.299 232 A C -1.024 176.519 177.584 -0.069 0.000 1.098 232 A CA -0.631 51.349 52.037 -0.096 0.000 0.737 232 A CB 1.931 20.879 19.000 -0.086 0.000 1.312 232 A HN 0.782 nan 8.150 nan 0.000 0.414 233 Q N 0.168 119.905 119.800 -0.104 0.000 2.340 233 Q HA 0.637 5.120 4.340 0.238 0.000 0.276 233 Q C -2.328 173.573 176.000 -0.165 0.000 1.048 233 Q CA -0.447 55.312 55.803 -0.072 0.000 0.832 233 Q CB 1.912 30.606 28.738 -0.073 0.000 1.373 233 Q HN 0.722 nan 8.270 nan 0.000 0.409 234 Y N 0.424 120.655 120.300 -0.115 0.000 2.545 234 Y HA 0.508 5.198 4.550 0.234 0.000 0.348 234 Y C -0.709 175.119 175.900 -0.120 0.000 1.002 234 Y CA -0.711 57.301 58.100 -0.145 0.000 1.039 234 Y CB 2.504 40.849 38.460 -0.191 0.000 1.271 234 Y HN 0.651 nan 8.280 nan 0.000 0.467 235 E N 1.477 121.677 120.200 -0.001 0.000 2.308 235 E HA 0.430 4.922 4.350 0.238 0.000 0.275 235 E C -1.922 174.608 176.600 -0.116 0.000 0.890 235 E CA -0.677 55.728 56.400 0.008 0.000 0.754 235 E CB 1.361 31.102 29.700 0.068 0.000 1.207 235 E HN 0.672 nan 8.360 nan 0.000 0.426 236 H N 1.246 120.384 119.070 0.112 0.000 2.821 236 H HA 0.384 5.081 4.556 0.234 0.000 0.373 236 H C -0.905 174.437 175.328 0.024 0.000 1.165 236 H CA -0.549 55.541 56.048 0.071 0.000 1.154 236 H CB 2.337 32.138 29.762 0.065 0.000 1.765 236 H HN 0.421 nan 8.280 nan 0.000 0.549 237 T N 3.542 118.189 114.554 0.156 0.000 2.837 237 T HA 0.484 4.977 4.350 0.238 0.000 0.285 237 T C 0.418 175.080 174.700 -0.064 0.000 0.984 237 T CA -0.518 61.596 62.100 0.022 0.000 1.049 237 T CB 0.245 69.136 68.868 0.039 0.000 0.947 237 T HN 0.449 nan 8.240 nan 0.000 0.472 238 I N 0.600 121.052 120.570 -0.197 0.000 3.042 238 I HA 0.882 5.194 4.170 0.238 0.000 0.310 238 I C -0.879 175.069 176.117 -0.281 0.000 1.117 238 I CA -1.350 59.792 61.300 -0.263 0.000 1.003 238 I CB 1.781 39.564 38.000 -0.361 0.000 1.228 238 I HN 0.386 nan 8.210 nan 0.000 0.443 239 V N 4.522 124.314 119.914 -0.204 0.000 2.555 239 V HA 0.603 4.866 4.120 0.238 0.000 0.302 239 V C -0.485 175.530 176.094 -0.131 0.000 1.038 239 V CA -0.739 61.472 62.300 -0.149 0.000 0.887 239 V CB 2.006 33.777 31.823 -0.086 0.000 0.991 239 V HN 0.699 nan 8.190 nan 0.000 0.434 240 V N 6.809 126.675 119.914 -0.080 0.000 2.508 240 V HA 0.327 4.589 4.120 0.238 0.000 0.281 240 V C 0.900 176.990 176.094 -0.006 0.000 1.041 240 V CA 0.520 62.812 62.300 -0.015 0.000 1.016 240 V CB 0.889 32.753 31.823 0.068 0.000 0.984 240 V HN 1.099 nan 8.190 nan 0.000 0.478 241 T N 0.462 115.013 114.554 -0.004 0.000 2.892 241 T HA 0.268 4.761 4.350 0.238 0.000 0.280 241 T C 0.772 175.478 174.700 0.011 0.000 1.004 241 T CA -0.629 61.469 62.100 -0.003 0.000 0.950 241 T CB 1.023 69.885 68.868 -0.010 0.000 1.309 241 T HN 0.519 nan 8.240 nan 0.000 0.592 242 D N 1.187 121.592 120.400 0.009 0.000 2.264 242 D HA -0.058 4.725 4.640 0.238 0.000 0.208 242 D C 1.001 177.314 176.300 0.023 0.000 0.966 242 D CA 1.252 55.260 54.000 0.013 0.000 0.864 242 D CB -0.124 40.681 40.800 0.007 0.000 0.933 242 D HN 0.751 nan 8.370 nan 0.000 0.499 243 N N -1.099 117.622 118.700 0.034 0.000 2.301 243 N HA 0.226 5.109 4.740 0.238 0.000 0.247 243 N C 0.483 176.074 175.510 0.133 0.000 1.347 243 N CA 0.023 53.112 53.050 0.064 0.000 0.844 243 N CB 0.879 39.399 38.487 0.055 0.000 1.332 243 N HN 0.108 nan 8.380 nan 0.000 0.494 244 G N -0.370 108.496 108.800 0.110 0.000 2.600 244 G HA2 0.365 4.468 3.960 0.238 0.000 0.103 244 G HA3 0.365 4.468 3.960 0.238 0.000 0.103 244 G C -1.659 173.282 174.900 0.067 0.000 1.090 244 G CA -0.013 45.196 45.100 0.182 0.000 1.090 244 G HN 0.900 nan 8.290 nan 0.000 0.500 245 C N -1.118 118.200 119.300 0.030 0.000 3.318 245 C HA 0.896 5.498 4.460 0.238 0.000 0.322 245 C C -0.950 173.999 174.990 -0.067 0.000 1.398 245 C CA -0.625 58.371 59.018 -0.036 0.000 1.339 245 C CB 1.304 29.005 27.740 -0.065 0.000 1.668 245 C HN 1.115 nan 8.230 nan 0.000 0.462 246 E N 0.879 121.022 120.200 -0.095 0.000 2.199 246 E HA 0.632 5.125 4.350 0.238 0.000 0.265 246 E C -1.211 175.306 176.600 -0.138 0.000 0.882 246 E CA -0.620 55.716 56.400 -0.107 0.000 0.759 246 E CB 1.299 30.947 29.700 -0.088 0.000 1.148 246 E HN 0.700 nan 8.360 nan 0.000 0.412 247 I N 6.507 126.977 120.570 -0.167 0.000 2.363 247 I HA 0.045 4.358 4.170 0.238 0.000 0.292 247 I C 1.064 177.077 176.117 -0.174 0.000 1.075 247 I CA -0.081 61.086 61.300 -0.222 0.000 1.333 247 I CB 0.732 38.520 38.000 -0.354 0.000 1.415 247 I HN 0.667 nan 8.210 nan 0.000 0.502 248 L N 4.484 125.633 121.223 -0.123 0.000 2.270 248 L HA -0.041 4.442 4.340 0.238 0.000 0.210 248 L C 1.834 178.685 176.870 -0.032 0.000 1.104 248 L CA 0.830 55.629 54.840 -0.070 0.000 0.804 248 L CB -0.390 41.640 42.059 -0.048 0.000 0.937 248 L HN 0.728 nan 8.230 nan 0.000 0.450 249 T N -2.399 112.152 114.554 -0.006 0.000 3.243 249 T HA 0.253 4.746 4.350 0.238 0.000 0.264 249 T C 0.219 174.988 174.700 0.114 0.000 1.000 249 T CA -0.396 61.771 62.100 0.112 0.000 0.901 249 T CB -0.248 68.776 68.868 0.260 0.000 1.083 249 T HN -0.080 nan 8.240 nan 0.000 0.559 250 L N 2.590 123.770 121.223 -0.073 0.000 2.514 250 L HA 0.306 4.789 4.340 0.238 0.000 0.280 250 L C 0.381 177.290 176.870 0.065 0.000 1.223 250 L CA 0.518 55.319 54.840 -0.065 0.000 0.864 250 L CB 0.302 42.286 42.059 -0.125 0.000 1.118 250 L HN 0.269 nan 8.230 nan 0.000 0.494 251 R N 2.867 123.436 120.500 0.116 0.000 2.902 251 R HA 0.321 4.804 4.340 0.238 0.000 0.258 251 R C 0.922 177.263 176.300 0.068 0.000 1.071 251 R CA -0.629 55.530 56.100 0.098 0.000 1.024 251 R CB 1.040 31.415 30.300 0.124 0.000 1.184 251 R HN 0.663 nan 8.270 nan 0.000 0.492 252 K N 0.499 120.933 120.400 0.056 0.000 2.152 252 K HA -0.188 4.275 4.320 0.238 0.000 0.206 252 K C 0.667 177.297 176.600 0.049 0.000 1.048 252 K CA 2.154 58.467 56.287 0.042 0.000 0.933 252 K CB -0.069 32.454 32.500 0.038 0.000 0.721 252 K HN 0.649 nan 8.250 nan 0.000 0.447 253 D N 0.635 121.074 120.400 0.065 0.000 2.350 253 D HA -0.039 4.744 4.640 0.238 0.000 0.213 253 D C -0.156 176.201 176.300 0.096 0.000 1.031 253 D CA -0.059 53.981 54.000 0.067 0.000 0.861 253 D CB -0.225 40.611 40.800 0.059 0.000 0.926 253 D HN 0.113 nan 8.370 nan 0.000 0.520 254 D N 1.270 121.746 120.400 0.126 0.000 2.423 254 D HA 0.002 4.785 4.640 0.238 0.000 0.238 254 D C 1.123 177.489 176.300 0.110 0.000 1.142 254 D CA 0.805 54.918 54.000 0.188 0.000 0.884 254 D CB 1.524 42.428 40.800 0.173 0.000 1.199 254 D HN 0.220 nan 8.370 nan 0.000 0.438 255 T N -0.973 113.670 114.554 0.149 0.000 3.084 255 T HA 0.259 4.751 4.350 0.238 0.000 0.270 255 T C 0.741 175.378 174.700 -0.104 0.000 1.008 255 T CA -0.426 61.703 62.100 0.049 0.000 0.900 255 T CB 0.108 69.045 68.868 0.114 0.000 1.084 255 T HN 0.297 nan 8.240 nan 0.000 0.538 256 I N 2.556 122.926 120.570 -0.333 0.000 2.488 256 I HA 0.486 4.798 4.170 0.238 0.000 0.299 256 I C -2.503 173.439 176.117 -0.292 0.000 0.984 256 I CA -2.992 58.013 61.300 -0.492 0.000 1.250 256 I CB 1.918 39.292 38.000 -1.042 0.000 1.389 256 I HN -0.075 nan 8.210 nan 0.000 0.488 257 P HA 0.100 nan 4.420 nan 0.000 0.269 257 P C -0.103 177.089 177.300 -0.180 0.000 1.209 257 P CA -0.115 62.884 63.100 -0.169 0.000 0.776 257 P CB 0.878 32.491 31.700 -0.145 0.000 0.876 258 A N 3.486 126.220 122.820 -0.143 0.000 1.902 258 A HA -0.071 4.391 4.320 0.238 0.000 0.217 258 A C 0.946 178.450 177.584 -0.132 0.000 1.181 258 A CA 1.373 53.326 52.037 -0.140 0.000 0.623 258 A CB -0.763 18.175 19.000 -0.103 0.000 0.818 258 A HN 0.552 nan 8.150 nan 0.000 0.443 259 I N 0.152 120.654 120.570 -0.113 0.000 2.418 259 I HA 0.368 4.681 4.170 0.238 0.000 0.287 259 I C -1.173 174.880 176.117 -0.106 0.000 1.008 259 I CA -0.346 60.896 61.300 -0.098 0.000 1.104 259 I CB 1.859 39.812 38.000 -0.077 0.000 1.264 259 I HN 0.072 nan 8.210 nan 0.000 0.438 260 I N 5.162 125.670 120.570 -0.103 0.000 2.354 260 I HA 0.351 4.664 4.170 0.238 0.000 0.292 260 I C -0.225 175.822 176.117 -0.118 0.000 0.989 260 I CA -0.117 61.103 61.300 -0.132 0.000 1.188 260 I CB 1.689 39.622 38.000 -0.110 0.000 1.342 260 I HN 0.477 nan 8.210 nan 0.000 0.457 261 S N 4.427 120.011 115.700 -0.194 0.000 2.502 261 S HA 0.419 5.031 4.470 0.238 0.000 0.304 261 S C 0.178 174.623 174.600 -0.258 0.000 1.097 261 S CA -0.606 57.515 58.200 -0.132 0.000 1.045 261 S CB 1.115 64.265 63.200 -0.082 0.000 1.019 261 S HN 0.545 nan 8.310 nan 0.000 0.481 262 H N 1.100 120.157 119.070 -0.022 0.000 2.594 262 H HA 0.073 4.772 4.556 0.238 0.000 0.279 262 H C -0.048 175.272 175.328 -0.013 0.000 1.042 262 H CA -0.244 55.794 56.048 -0.016 0.000 1.177 262 H CB 0.219 29.974 29.762 -0.011 0.000 1.524 262 H HN 0.702 nan 8.280 nan 0.000 0.537 263 D N 1.303 121.738 120.400 0.058 0.000 2.515 263 D HA -0.118 4.664 4.640 0.238 0.000 0.230 263 D C 0.563 176.870 176.300 0.012 0.000 1.181 263 D CA 0.481 54.497 54.000 0.025 0.000 0.875 263 D CB 1.281 42.082 40.800 0.002 0.000 1.213 263 D HN 0.082 nan 8.370 nan 0.000 0.478 264 E N 0.000 120.206 120.200 0.011 0.000 2.725 264 E HA 0.000 4.493 4.350 0.238 0.000 0.291 264 E CA 0.000 56.401 56.400 0.001 0.000 0.976 264 E CB 0.000 29.703 29.700 0.004 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440