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 4mat_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 GIGQGFHEEP QVLHYDSRET NVVLKPGMTF DATA SEQUENCE TIEPMVNAGK KEIRTMKDGW TVKTKDRSLS AQYEHTIVVT DNGCEILTLR DATA SEQUENCE KDDTIPAIIS HDELVPRGSL E 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 0.000 177.612 177.584 0.047 0.000 1.274 2 A CA 0.000 52.057 52.037 0.034 0.000 0.836 2 A CB 0.000 19.017 19.000 0.028 0.000 0.831 3 I N 2.862 123.462 120.570 0.051 0.000 2.371 3 I HA 0.272 4.467 4.170 0.042 0.000 0.290 3 I C 0.988 177.152 176.117 0.079 0.000 1.028 3 I CA -0.121 61.222 61.300 0.072 0.000 1.345 3 I CB 1.682 39.728 38.000 0.077 0.000 1.407 3 I HN 0.412 nan 8.210 nan 0.000 0.501 4 S N 7.256 123.012 115.700 0.094 0.000 2.528 4 S HA 0.391 4.886 4.470 0.042 0.000 0.277 4 S C -0.240 174.417 174.600 0.095 0.000 1.297 4 S CA -0.796 57.461 58.200 0.094 0.000 1.052 4 S CB 0.786 64.050 63.200 0.107 0.000 0.917 4 S HN 0.327 nan 8.310 nan 0.000 0.492 5 I N 2.956 123.572 120.570 0.076 0.000 2.301 5 I HA 0.346 4.541 4.170 0.042 0.000 0.292 5 I C 0.539 176.692 176.117 0.060 0.000 1.046 5 I CA -0.591 60.747 61.300 0.062 0.000 1.282 5 I CB 0.397 38.424 38.000 0.046 0.000 1.409 5 I HN 0.660 nan 8.210 nan 0.000 0.484 6 K N 3.402 123.834 120.400 0.052 0.000 2.276 6 K HA 0.203 4.548 4.320 0.042 0.000 0.259 6 K C 0.318 176.922 176.600 0.007 0.000 1.001 6 K CA 0.180 56.489 56.287 0.037 0.000 0.927 6 K CB 0.355 32.860 32.500 0.009 0.000 0.969 6 K HN 0.502 nan 8.250 nan 0.000 0.490 7 T N 2.963 117.513 114.554 -0.007 0.000 2.867 7 T HA 0.246 4.621 4.350 0.042 0.000 0.282 7 T C -1.734 172.931 174.700 -0.059 0.000 1.000 7 T CA -2.367 59.722 62.100 -0.018 0.000 1.042 7 T CB 1.114 69.984 68.868 0.003 0.000 0.973 7 T HN 0.297 nan 8.240 nan 0.000 0.465 8 P HA -0.229 nan 4.420 nan 0.000 0.219 8 P C 1.427 178.675 177.300 -0.088 0.000 1.158 8 P CA 1.349 64.412 63.100 -0.061 0.000 0.895 8 P CB 0.193 31.869 31.700 -0.041 0.000 0.792 9 E N -0.430 119.723 120.200 -0.078 0.000 2.072 9 E HA -0.186 4.189 4.350 0.042 0.000 0.191 9 E C 1.637 178.120 176.600 -0.195 0.000 0.985 9 E CA 1.186 57.528 56.400 -0.097 0.000 0.801 9 E CB -1.492 28.177 29.700 -0.051 0.000 0.750 9 E HN 0.262 nan 8.360 nan 0.000 0.452 10 D N 1.516 121.784 120.400 -0.218 0.000 2.106 10 D HA -0.125 4.540 4.640 0.042 0.000 0.191 10 D C 2.256 178.217 176.300 -0.566 0.000 0.997 10 D CA 1.165 54.880 54.000 -0.474 0.000 0.834 10 D CB -0.357 40.317 40.800 -0.210 0.000 0.956 10 D HN 0.235 nan 8.370 nan 0.000 0.448 11 I N 0.718 121.112 120.570 -0.293 0.000 2.163 11 I HA -0.271 3.924 4.170 0.042 0.000 0.243 11 I C 2.379 178.370 176.117 -0.210 0.000 1.085 11 I CA 1.110 62.278 61.300 -0.220 0.000 1.347 11 I CB -0.369 37.552 38.000 -0.131 0.000 1.044 11 I HN -0.035 nan 8.210 nan 0.000 0.408 12 E N 1.793 121.883 120.200 -0.184 0.000 2.160 12 E HA -0.222 4.153 4.350 0.042 0.000 0.195 12 E C 1.985 178.489 176.600 -0.160 0.000 0.991 12 E CA 1.613 57.929 56.400 -0.140 0.000 0.810 12 E CB -0.101 29.535 29.700 -0.106 0.000 0.742 12 E HN 0.353 nan 8.360 nan 0.000 0.466 13 K N -0.635 119.605 120.400 -0.267 0.000 2.057 13 K HA -0.023 4.322 4.320 0.042 0.000 0.206 13 K C 2.247 178.728 176.600 -0.199 0.000 1.050 13 K CA 1.610 57.733 56.287 -0.273 0.000 0.935 13 K CB -0.136 32.071 32.500 -0.488 0.000 0.715 13 K HN 0.234 nan 8.250 nan 0.000 0.439 14 M N -0.092 119.344 119.600 -0.273 0.000 2.254 14 M HA -0.099 4.406 4.480 0.042 0.000 0.265 14 M C 2.230 178.503 176.300 -0.045 0.000 1.066 14 M CA 1.193 56.445 55.300 -0.079 0.000 1.123 14 M CB -0.140 32.425 32.600 -0.059 0.000 1.388 14 M HN 0.074 nan 8.290 nan 0.000 0.425 15 R N 0.182 120.634 120.500 -0.080 0.000 2.083 15 R HA -0.134 4.230 4.340 0.042 0.000 0.237 15 R C 2.019 178.299 176.300 -0.033 0.000 1.137 15 R CA 1.446 57.511 56.100 -0.057 0.000 0.951 15 R CB -0.222 30.036 30.300 -0.070 0.000 0.851 15 R HN 0.197 nan 8.270 nan 0.000 0.434 16 V N 0.514 120.406 119.914 -0.036 0.000 2.307 16 V HA -0.212 3.932 4.120 0.042 0.000 0.245 16 V C 2.386 178.480 176.094 0.000 0.000 1.045 16 V CA 1.886 64.176 62.300 -0.017 0.000 1.024 16 V CB -0.641 31.172 31.823 -0.016 0.000 0.651 16 V HN 0.508 nan 8.190 nan 0.000 0.449 17 A N 0.633 123.459 122.820 0.010 0.000 1.865 17 A HA -0.139 4.206 4.320 0.042 0.000 0.217 17 A C 2.449 180.049 177.584 0.027 0.000 1.191 17 A CA 2.112 54.165 52.037 0.027 0.000 0.623 17 A CB -1.450 17.591 19.000 0.068 0.000 0.826 17 A HN 0.532 nan 8.150 nan 0.000 0.444 18 G N -0.607 108.211 108.800 0.029 0.000 2.450 18 G HA2 -0.294 3.691 3.960 0.042 0.000 0.220 18 G HA3 -0.294 3.691 3.960 0.042 0.000 0.220 18 G C 1.714 176.639 174.900 0.042 0.000 1.130 18 G CA 1.245 46.368 45.100 0.038 0.000 0.760 18 G HN 0.644 nan 8.290 nan 0.000 0.557 19 R N -0.052 120.463 120.500 0.026 0.000 2.092 19 R HA 0.137 4.502 4.340 0.042 0.000 0.231 19 R C 2.398 178.729 176.300 0.053 0.000 1.119 19 R CA 0.767 56.887 56.100 0.033 0.000 0.970 19 R CB -0.351 29.959 30.300 0.017 0.000 0.864 19 R HN 0.375 nan 8.270 nan 0.000 0.440 20 L N 0.483 121.731 121.223 0.041 0.000 2.056 20 L HA -0.095 4.270 4.340 0.042 0.000 0.207 20 L C 2.743 179.664 176.870 0.085 0.000 1.078 20 L CA 1.252 56.121 54.840 0.048 0.000 0.749 20 L CB -0.636 41.425 42.059 0.003 0.000 0.901 20 L HN 0.370 nan 8.230 nan 0.000 0.433 21 A N 0.212 123.073 122.820 0.068 0.000 1.877 21 A HA -0.204 4.141 4.320 0.042 0.000 0.216 21 A C 2.545 180.195 177.584 0.110 0.000 1.186 21 A CA 1.847 53.932 52.037 0.079 0.000 0.620 21 A CB -0.750 18.286 19.000 0.061 0.000 0.822 21 A HN 0.404 nan 8.150 nan 0.000 0.443 22 A N 0.067 122.955 122.820 0.114 0.000 1.908 22 A HA -0.207 4.137 4.320 0.042 0.000 0.218 22 A C 1.863 179.525 177.584 0.130 0.000 1.181 22 A CA 1.722 53.837 52.037 0.130 0.000 0.627 22 A CB -0.648 18.425 19.000 0.121 0.000 0.818 22 A HN 0.678 nan 8.150 nan 0.000 0.445 23 E N -0.224 120.061 120.200 0.142 0.000 2.204 23 E HA -0.102 4.273 4.350 0.042 0.000 0.195 23 E C 1.843 178.542 176.600 0.165 0.000 0.990 23 E CA 1.067 57.571 56.400 0.173 0.000 0.821 23 E CB -0.335 29.506 29.700 0.234 0.000 0.750 23 E HN 0.433 nan 8.360 nan 0.000 0.477 24 V N 1.511 121.548 119.914 0.206 0.000 2.343 24 V HA -0.246 3.899 4.120 0.042 0.000 0.247 24 V C 2.247 178.360 176.094 0.032 0.000 1.051 24 V CA 1.467 63.841 62.300 0.123 0.000 1.036 24 V CB -0.387 31.534 31.823 0.163 0.000 0.654 24 V HN 0.268 nan 8.190 nan 0.000 0.451 25 L N -0.539 120.751 121.223 0.111 0.000 2.109 25 L HA -0.143 4.222 4.340 0.042 0.000 0.207 25 L C 2.531 179.518 176.870 0.195 0.000 1.086 25 L CA 1.434 56.385 54.840 0.186 0.000 0.760 25 L CB -0.499 41.680 42.059 0.199 0.000 0.910 25 L HN 0.365 nan 8.230 nan 0.000 0.437 26 E N -0.410 119.863 120.200 0.121 0.000 2.106 26 E HA -0.235 4.139 4.350 0.042 0.000 0.192 26 E C 2.188 178.823 176.600 0.057 0.000 0.984 26 E CA 0.982 57.445 56.400 0.105 0.000 0.806 26 E CB -0.053 29.696 29.700 0.082 0.000 0.750 26 E HN 0.342 nan 8.360 nan 0.000 0.458 27 M N 0.717 120.288 119.600 -0.049 0.000 2.200 27 M HA -0.096 4.409 4.480 0.042 0.000 0.265 27 M C 2.166 178.475 176.300 0.015 0.000 1.066 27 M CA 1.080 56.295 55.300 -0.142 0.000 1.127 27 M CB -0.159 32.048 32.600 -0.656 0.000 1.379 27 M HN 0.135 nan 8.290 nan 0.000 0.420 28 I N 1.447 122.004 120.570 -0.021 0.000 2.286 28 I HA -0.236 3.959 4.170 0.042 0.000 0.248 28 I C 2.188 178.348 176.117 0.072 0.000 1.115 28 I CA 1.346 62.657 61.300 0.017 0.000 1.392 28 I CB -0.589 37.330 38.000 -0.135 0.000 1.065 28 I HN 0.322 nan 8.210 nan 0.000 0.418 29 E N 1.107 121.338 120.200 0.052 0.000 2.240 29 E HA -0.261 4.114 4.350 0.042 0.000 0.236 29 E C -0.538 176.033 176.600 -0.048 0.000 1.085 29 E CA 2.787 59.238 56.400 0.084 0.000 0.979 29 E CB -1.869 27.989 29.700 0.263 0.000 0.845 29 E HN 0.336 nan 8.360 nan 0.000 0.483 30 P HA -0.098 nan 4.420 nan 0.000 0.228 30 P C 0.691 177.708 177.300 -0.471 0.000 1.151 30 P CA 1.176 64.069 63.100 -0.346 0.000 0.770 30 P CB -0.392 31.017 31.700 -0.485 0.000 0.786 31 Y N -1.558 118.666 120.300 -0.126 0.000 2.478 31 Y HA 0.114 4.687 4.550 0.040 0.000 0.261 31 Y C 1.225 177.033 175.900 -0.154 0.000 1.127 31 Y CA -0.267 57.758 58.100 -0.125 0.000 1.288 31 Y CB -0.469 37.914 38.460 -0.129 0.000 1.084 31 Y HN -0.343 nan 8.280 nan 0.000 0.530 32 V N 4.720 124.574 119.914 -0.099 0.000 2.341 32 V HA 0.157 4.302 4.120 0.042 0.000 0.248 32 V C 0.096 176.140 176.094 -0.082 0.000 1.107 32 V CA -0.087 62.106 62.300 -0.179 0.000 1.069 32 V CB -0.947 30.594 31.823 -0.469 0.000 1.177 32 V HN 0.187 nan 8.190 nan 0.000 0.492 33 K N 5.924 126.295 120.400 -0.049 0.000 2.548 33 K HA 0.614 4.959 4.320 0.042 0.000 0.282 33 K C -3.561 173.029 176.600 -0.016 0.000 1.006 33 K CA -2.395 53.877 56.287 -0.025 0.000 0.892 33 K CB 1.530 34.012 32.500 -0.030 0.000 1.499 33 K HN 0.071 nan 8.250 nan 0.000 0.433 34 P HA 0.125 nan 4.420 nan 0.000 0.266 34 P C 0.671 177.967 177.300 -0.006 0.000 1.195 34 P CA 1.641 64.738 63.100 -0.005 0.000 0.768 34 P CB 0.196 31.895 31.700 -0.001 0.000 0.838 35 G N 0.963 109.760 108.800 -0.005 0.000 2.225 35 G HA2 -0.237 3.748 3.960 0.042 0.000 0.254 35 G HA3 -0.237 3.748 3.960 0.042 0.000 0.254 35 G C 0.104 175.001 174.900 -0.005 0.000 0.988 35 G CA 0.042 45.139 45.100 -0.004 0.000 0.625 35 G HN 0.686 nan 8.290 nan 0.000 0.527 36 V N 2.301 122.210 119.914 -0.008 0.000 2.583 36 V HA 0.637 4.782 4.120 0.042 0.000 0.287 36 V C 1.039 177.123 176.094 -0.016 0.000 1.051 36 V CA 0.515 62.810 62.300 -0.009 0.000 1.010 36 V CB 1.506 33.324 31.823 -0.008 0.000 0.988 36 V HN 1.273 nan 8.190 nan 0.000 0.478 37 S N 3.458 119.148 115.700 -0.017 0.000 2.610 37 S HA 0.215 4.710 4.470 0.042 0.000 0.273 37 S C 1.253 175.836 174.600 -0.029 0.000 1.274 37 S CA 0.154 58.342 58.200 -0.020 0.000 1.023 37 S CB 1.493 64.683 63.200 -0.018 0.000 0.962 37 S HN 1.069 nan 8.310 nan 0.000 0.523 38 T N -0.035 114.502 114.554 -0.028 0.000 2.951 38 T HA 0.085 4.460 4.350 0.042 0.000 0.268 38 T C 1.951 176.629 174.700 -0.038 0.000 1.073 38 T CA 0.946 63.026 62.100 -0.034 0.000 1.134 38 T CB -1.142 67.712 68.868 -0.023 0.000 0.884 38 T HN 0.825 nan 8.240 nan 0.000 0.479 39 G N 1.298 110.077 108.800 -0.034 0.000 2.422 39 G HA2 -0.075 3.910 3.960 0.042 0.000 0.218 39 G HA3 -0.075 3.910 3.960 0.042 0.000 0.218 39 G C 1.786 176.659 174.900 -0.046 0.000 1.146 39 G CA 1.229 46.306 45.100 -0.038 0.000 0.769 39 G HN 0.727 nan 8.290 nan 0.000 0.547 40 E N 0.938 121.110 120.200 -0.046 0.000 2.106 40 E HA 0.065 4.440 4.350 0.042 0.000 0.192 40 E C 2.407 178.955 176.600 -0.086 0.000 0.984 40 E CA 1.070 57.435 56.400 -0.057 0.000 0.806 40 E CB -0.522 29.152 29.700 -0.043 0.000 0.750 40 E HN 0.461 nan 8.360 nan 0.000 0.458 41 L N 0.391 121.565 121.223 -0.083 0.000 2.083 41 L HA -0.102 4.263 4.340 0.042 0.000 0.209 41 L C 2.741 179.547 176.870 -0.107 0.000 1.083 41 L CA 1.886 56.657 54.840 -0.115 0.000 0.752 41 L CB -0.343 41.648 42.059 -0.113 0.000 0.899 41 L HN 0.427 nan 8.230 nan 0.000 0.433 42 D N 0.087 120.444 120.400 -0.070 0.000 2.123 42 D HA -0.202 4.462 4.640 0.042 0.000 0.196 42 D C 2.324 178.591 176.300 -0.055 0.000 0.992 42 D CA 1.298 55.269 54.000 -0.048 0.000 0.833 42 D CB 0.119 40.900 40.800 -0.032 0.000 0.954 42 D HN 0.078 nan 8.370 nan 0.000 0.455 43 R N -0.248 120.213 120.500 -0.066 0.000 2.083 43 R HA -0.104 4.261 4.340 0.042 0.000 0.237 43 R C 2.573 178.823 176.300 -0.084 0.000 1.137 43 R CA 1.460 57.521 56.100 -0.065 0.000 0.951 43 R CB -0.442 29.820 30.300 -0.064 0.000 0.851 43 R HN 0.347 nan 8.270 nan 0.000 0.434 44 I N 0.140 120.624 120.570 -0.142 0.000 2.163 44 I HA -0.392 3.803 4.170 0.042 0.000 0.243 44 I C 2.545 178.586 176.117 -0.126 0.000 1.085 44 I CA 1.199 62.373 61.300 -0.209 0.000 1.347 44 I CB -0.376 37.373 38.000 -0.419 0.000 1.044 44 I HN 0.291 nan 8.210 nan 0.000 0.408 45 C N 0.180 119.416 119.300 -0.105 0.000 2.413 45 C HA -0.203 4.282 4.460 0.042 0.000 0.276 45 C C 2.707 177.721 174.990 0.040 0.000 1.236 45 C CA 1.471 60.474 59.018 -0.024 0.000 1.735 45 C CB -1.585 26.140 27.740 -0.025 0.000 2.031 45 C HN 0.581 nan 8.230 nan 0.000 0.474 46 N N 0.521 119.222 118.700 0.003 0.000 2.106 46 N HA -0.183 4.582 4.740 0.042 0.000 0.188 46 N C 1.457 176.965 175.510 -0.004 0.000 1.029 46 N CA 1.668 54.719 53.050 0.002 0.000 0.848 46 N CB -0.315 38.166 38.487 -0.009 0.000 1.007 46 N HN 0.487 nan 8.380 nan 0.000 0.423 47 D N -0.113 120.282 120.400 -0.008 0.000 2.133 47 D HA -0.230 4.435 4.640 0.042 0.000 0.195 47 D C 1.889 178.188 176.300 -0.002 0.000 0.997 47 D CA 1.170 55.161 54.000 -0.014 0.000 0.840 47 D CB -0.341 40.447 40.800 -0.020 0.000 0.947 47 D HN 0.371 nan 8.370 nan 0.000 0.452 48 Y N 0.719 120.955 120.300 -0.106 0.000 2.145 48 Y HA -0.087 4.491 4.550 0.046 0.000 0.286 48 Y C 2.174 178.006 175.900 -0.114 0.000 1.145 48 Y CA 1.573 59.609 58.100 -0.107 0.000 1.148 48 Y CB -0.337 38.065 38.460 -0.097 0.000 0.981 48 Y HN 0.032 nan 8.280 nan 0.000 0.507 49 I N -1.293 119.235 120.570 -0.071 0.000 2.226 49 I HA -0.309 3.886 4.170 0.042 0.000 0.245 49 I C 2.115 178.106 176.117 -0.210 0.000 1.100 49 I CA 1.229 62.438 61.300 -0.153 0.000 1.374 49 I CB -0.559 37.415 38.000 -0.043 0.000 1.057 49 I HN 0.109 nan 8.210 nan 0.000 0.413 50 V N 1.089 120.909 119.914 -0.156 0.000 2.251 50 V HA -0.190 3.955 4.120 0.042 0.000 0.237 50 V C 2.120 178.058 176.094 -0.260 0.000 1.040 50 V CA 1.878 64.095 62.300 -0.139 0.000 1.005 50 V CB -0.760 31.024 31.823 -0.065 0.000 0.645 50 V HN 0.385 nan 8.190 nan 0.000 0.458 51 N N 0.372 118.931 118.700 -0.234 0.000 2.120 51 N HA -0.153 4.612 4.740 0.042 0.000 0.188 51 N C 1.717 176.861 175.510 -0.610 0.000 1.024 51 N CA 1.645 54.526 53.050 -0.283 0.000 0.852 51 N CB -0.227 38.193 38.487 -0.111 0.000 1.003 51 N HN 0.654 nan 8.380 nan 0.000 0.424 52 E N 0.518 120.373 120.200 -0.575 0.000 2.127 52 E HA 0.013 4.388 4.350 0.042 0.000 0.191 52 E C 1.360 177.541 176.600 -0.698 0.000 0.964 52 E CA 0.423 56.471 56.400 -0.586 0.000 0.832 52 E CB -0.148 29.274 29.700 -0.463 0.000 0.790 52 E HN 0.443 nan 8.360 nan 0.000 0.465 53 Q N 0.245 119.629 119.800 -0.694 0.000 2.392 53 Q HA 0.037 4.402 4.340 0.042 0.000 0.203 53 Q C -0.436 175.396 176.000 -0.280 0.000 0.917 53 Q CA 0.012 55.553 55.803 -0.436 0.000 0.939 53 Q CB 0.214 28.732 28.738 -0.367 0.000 1.063 53 Q HN 0.293 nan 8.270 nan 0.000 0.516 54 H N -0.837 118.150 119.070 -0.139 0.000 2.626 54 H HA -0.179 4.403 4.556 0.043 0.000 0.317 54 H C -0.207 175.072 175.328 -0.082 0.000 1.140 54 H CA 0.898 56.892 56.048 -0.091 0.000 1.134 54 H CB -1.602 28.117 29.762 -0.072 0.000 1.486 54 H HN 0.468 nan 8.280 nan 0.000 0.417 55 A N -0.631 122.156 122.820 -0.055 0.000 2.548 55 A HA 0.855 5.200 4.320 0.042 0.000 0.262 55 A C -0.395 177.154 177.584 -0.059 0.000 1.271 55 A CA -0.008 51.998 52.037 -0.052 0.000 0.839 55 A CB 2.418 21.373 19.000 -0.075 0.000 1.381 55 A HN 0.225 nan 8.150 nan 0.000 0.468 56 V N -0.118 119.752 119.914 -0.074 0.000 2.841 56 V HA 0.601 4.746 4.120 0.042 0.000 0.310 56 V C 0.063 176.105 176.094 -0.087 0.000 1.090 56 V CA -0.063 62.196 62.300 -0.068 0.000 0.930 56 V CB 2.054 33.845 31.823 -0.053 0.000 1.014 56 V HN 1.326 nan 8.190 nan 0.000 0.425 57 S N 5.072 120.739 115.700 -0.056 0.000 2.488 57 S HA 0.375 4.870 4.470 0.042 0.000 0.278 57 S C 1.243 175.798 174.600 -0.076 0.000 1.259 57 S CA 0.231 58.397 58.200 -0.057 0.000 1.061 57 S CB 1.168 64.363 63.200 -0.008 0.000 0.910 57 S HN 1.459 nan 8.310 nan 0.000 0.491 58 A N 4.146 126.856 122.820 -0.182 0.000 2.209 58 A HA 0.056 4.401 4.320 0.042 0.000 0.212 58 A C 1.956 179.509 177.584 -0.051 0.000 1.158 58 A CA 0.792 52.691 52.037 -0.229 0.000 0.742 58 A CB -0.893 17.740 19.000 -0.612 0.000 0.790 58 A HN 0.951 nan 8.150 nan 0.000 0.472 59 C N -1.553 117.758 119.300 0.019 0.000 2.519 59 C HA 0.200 4.685 4.460 0.042 0.000 0.281 59 C C 1.106 176.248 174.990 0.253 0.000 1.331 59 C CA -0.551 58.552 59.018 0.141 0.000 1.725 59 C CB -1.354 26.419 27.740 0.056 0.000 2.079 59 C HN 0.566 nan 8.230 nan 0.000 0.496 60 L N 2.431 123.759 121.223 0.176 0.000 2.771 60 L HA 0.248 4.613 4.340 0.042 0.000 0.278 60 L C 1.345 178.325 176.870 0.184 0.000 1.175 60 L CA 1.425 56.358 54.840 0.153 0.000 0.973 60 L CB -0.854 41.252 42.059 0.079 0.000 1.286 60 L HN 0.658 nan 8.230 nan 0.000 0.481 61 G N 3.318 112.222 108.800 0.173 0.000 2.196 61 G HA2 -0.387 3.598 3.960 0.042 0.000 0.268 61 G HA3 -0.387 3.598 3.960 0.042 0.000 0.268 61 G C 0.265 175.323 174.900 0.263 0.000 0.975 61 G CA 0.421 45.619 45.100 0.164 0.000 0.648 61 G HN 0.834 nan 8.290 nan 0.000 0.538 62 Y N 1.546 121.981 120.300 0.225 0.000 2.745 62 Y HA 0.285 4.860 4.550 0.043 0.000 0.335 62 Y C 1.441 177.609 175.900 0.447 0.000 1.212 62 Y CA 0.851 59.145 58.100 0.324 0.000 1.535 62 Y CB -0.272 38.424 38.460 0.392 0.000 1.220 62 Y HN 0.495 nan 8.280 nan 0.000 0.531 63 H N 3.193 122.225 119.070 -0.063 0.000 2.776 63 H HA -0.219 4.362 4.556 0.042 0.000 0.300 63 H C 1.319 176.838 175.328 0.318 0.000 1.161 63 H CA 1.323 57.386 56.048 0.025 0.000 1.147 63 H CB -1.260 28.455 29.762 -0.079 0.000 1.366 63 H HN 1.048 nan 8.280 nan 0.000 0.397 64 G N -1.822 107.168 108.800 0.316 0.000 2.258 64 G HA2 -0.381 3.604 3.960 0.042 0.000 0.233 64 G HA3 -0.381 3.604 3.960 0.042 0.000 0.233 64 G C 0.246 175.332 174.900 0.309 0.000 1.006 64 G CA -0.059 45.247 45.100 0.342 0.000 0.620 64 G HN 0.620 nan 8.290 nan 0.000 0.511 65 Y N 3.659 123.993 120.300 0.056 0.000 2.881 65 Y HA 0.270 4.844 4.550 0.040 0.000 0.335 65 Y C -0.618 175.169 175.900 -0.189 0.000 1.263 65 Y CA 0.062 57.874 58.100 -0.480 0.000 1.572 65 Y CB 0.997 39.024 38.460 -0.722 0.000 1.237 65 Y HN 0.126 nan 8.280 nan 0.000 0.568 66 P HA 0.010 nan 4.420 nan 0.000 0.245 66 P C -0.698 176.393 177.300 -0.347 0.000 1.206 66 P CA 0.954 63.809 63.100 -0.408 0.000 0.781 66 P CB 0.494 31.987 31.700 -0.345 0.000 0.994 67 K N -1.272 118.851 120.400 -0.462 0.000 2.433 67 K HA 0.291 4.636 4.320 0.042 0.000 0.252 67 K C 0.865 177.526 176.600 0.101 0.000 1.015 67 K CA -0.551 55.654 56.287 -0.136 0.000 0.860 67 K CB 1.301 33.714 32.500 -0.144 0.000 1.359 67 K HN -0.322 nan 8.250 nan 0.000 0.452 68 S N -0.208 115.533 115.700 0.069 0.000 2.387 68 S HA -0.036 4.459 4.470 0.042 0.000 0.226 68 S C 0.758 175.416 174.600 0.096 0.000 1.026 68 S CA 0.999 59.245 58.200 0.077 0.000 0.972 68 S CB -0.001 63.216 63.200 0.029 0.000 0.814 68 S HN 0.393 nan 8.310 nan 0.000 0.477 69 V N -1.848 118.131 119.914 0.108 0.000 3.130 69 V HA 0.670 4.815 4.120 0.042 0.000 0.310 69 V C -0.752 175.419 176.094 0.128 0.000 1.158 69 V CA -1.475 60.876 62.300 0.085 0.000 1.029 69 V CB 1.006 32.855 31.823 0.043 0.000 1.057 69 V HN 0.201 nan 8.190 nan 0.000 0.436 70 C N 2.478 121.816 119.300 0.063 0.000 2.307 70 C HA 0.720 5.205 4.460 0.042 0.000 0.340 70 C C 0.197 175.215 174.990 0.047 0.000 1.275 70 C CA -0.308 58.752 59.018 0.070 0.000 1.811 70 C CB -0.544 27.177 27.740 -0.032 0.000 2.372 70 C HN 0.731 nan 8.230 nan 0.000 0.531 71 I N 3.260 123.862 120.570 0.053 0.000 2.537 71 I HA 0.174 4.369 4.170 0.042 0.000 0.276 71 I C -0.108 176.024 176.117 0.024 0.000 1.063 71 I CA 0.353 61.669 61.300 0.027 0.000 1.144 71 I CB 0.704 38.709 38.000 0.009 0.000 1.252 71 I HN 0.596 nan 8.210 nan 0.000 0.480 72 S N 6.795 122.504 115.700 0.015 0.000 2.430 72 S HA 0.562 5.057 4.470 0.042 0.000 0.289 72 S C -0.070 174.530 174.600 -0.000 0.000 1.143 72 S CA -0.392 57.812 58.200 0.006 0.000 1.067 72 S CB 0.910 64.105 63.200 -0.009 0.000 0.964 72 S HN 0.361 nan 8.310 nan 0.000 0.485 73 I N 3.808 124.380 120.570 0.003 0.000 2.377 73 I HA 0.290 4.485 4.170 0.042 0.000 0.293 73 I C 0.593 176.707 176.117 -0.005 0.000 0.987 73 I CA -0.540 60.761 61.300 0.001 0.000 1.185 73 I CB 1.045 39.048 38.000 0.004 0.000 1.341 73 I HN 0.594 nan 8.210 nan 0.000 0.455 74 N N 4.400 123.092 118.700 -0.012 0.000 1.518 74 N HA -0.323 4.442 4.740 0.042 0.000 0.146 74 N C 0.958 176.454 175.510 -0.023 0.000 0.621 74 N CA 2.184 55.223 53.050 -0.019 0.000 1.108 74 N CB -0.665 37.816 38.487 -0.010 0.000 1.310 74 N HN 0.695 nan 8.380 nan 0.000 0.457 75 E N 1.239 121.431 120.200 -0.014 0.000 2.472 75 E HA 0.134 4.509 4.350 0.042 0.000 0.200 75 E C 0.218 176.817 176.600 -0.002 0.000 1.046 75 E CA 0.258 56.651 56.400 -0.011 0.000 0.871 75 E CB -0.034 29.664 29.700 -0.003 0.000 0.806 75 E HN 0.368 nan 8.360 nan 0.000 0.533 76 V N 1.585 121.499 119.914 -0.000 0.000 2.508 76 V HA -0.030 4.114 4.120 0.042 0.000 0.281 76 V C 1.357 177.448 176.094 -0.005 0.000 1.041 76 V CA -0.109 62.195 62.300 0.008 0.000 1.016 76 V CB 1.432 33.263 31.823 0.013 0.000 0.984 76 V HN 0.020 nan 8.190 nan 0.000 0.478 77 V N 3.855 123.770 119.914 0.002 0.000 2.446 77 V HA -0.003 4.142 4.120 0.042 0.000 0.244 77 V C 0.780 176.856 176.094 -0.031 0.000 1.039 77 V CA 1.539 63.838 62.300 -0.001 0.000 1.045 77 V CB 0.305 32.151 31.823 0.039 0.000 0.681 77 V HN 1.111 nan 8.190 nan 0.000 0.459 78 C N -3.894 115.374 119.300 -0.053 0.000 3.253 78 C HA 0.641 5.126 4.460 0.042 0.000 0.342 78 C C 0.745 175.693 174.990 -0.071 0.000 1.306 78 C CA 0.165 59.127 59.018 -0.093 0.000 1.207 78 C CB 0.712 28.343 27.740 -0.182 0.000 1.479 78 C HN 1.395 nan 8.230 nan 0.000 0.469 79 H N -1.542 117.491 119.070 -0.061 0.000 3.237 79 H HA 0.023 4.604 4.556 0.042 0.000 0.231 79 H C 1.323 176.734 175.328 0.139 0.000 1.148 79 H CA 1.550 57.602 56.048 0.005 0.000 1.155 79 H CB -1.920 27.890 29.762 0.081 0.000 1.210 79 H HN 2.734 nan 8.280 nan 0.000 0.317 80 G N -0.302 108.549 108.800 0.085 0.000 2.265 80 G HA2 0.432 4.417 3.960 0.042 0.000 0.240 80 G HA3 0.432 4.417 3.960 0.042 0.000 0.240 80 G C 0.404 175.387 174.900 0.138 0.000 1.270 80 G CA 0.382 45.541 45.100 0.098 0.000 0.901 80 G HN 1.086 nan 8.290 nan 0.000 0.507 81 I N 4.579 125.212 120.570 0.104 0.000 2.315 81 I HA 0.185 4.380 4.170 0.042 0.000 0.291 81 I C -1.856 174.257 176.117 -0.006 0.000 1.006 81 I CA -1.985 59.332 61.300 0.028 0.000 1.265 81 I CB 1.815 39.768 38.000 -0.078 0.000 1.387 81 I HN 0.258 nan 8.210 nan 0.000 0.475 82 P HA 0.015 nan 4.420 nan 0.000 0.265 82 P C -1.090 176.186 177.300 -0.040 0.000 1.187 82 P CA 0.270 63.356 63.100 -0.023 0.000 0.766 82 P CB 0.415 32.101 31.700 -0.024 0.000 0.820 83 D N 0.760 121.143 120.400 -0.029 0.000 2.937 83 D HA 0.093 4.758 4.640 0.042 0.000 0.215 83 D C -0.014 176.272 176.300 -0.023 0.000 1.274 83 D CA -0.497 53.486 54.000 -0.028 0.000 0.869 83 D CB 0.702 41.491 40.800 -0.019 0.000 1.675 83 D HN 0.042 nan 8.370 nan 0.000 0.538 84 D N 2.372 122.757 120.400 -0.024 0.000 2.309 84 D HA -0.047 4.618 4.640 0.042 0.000 0.212 84 D C 1.488 177.779 176.300 -0.015 0.000 0.968 84 D CA 1.139 55.127 54.000 -0.021 0.000 0.882 84 D CB 0.076 40.864 40.800 -0.020 0.000 0.918 84 D HN 0.486 nan 8.370 nan 0.000 0.503 85 A N -0.054 122.759 122.820 -0.012 0.000 2.238 85 A HA 0.021 4.366 4.320 0.042 0.000 0.210 85 A C 1.192 178.772 177.584 -0.007 0.000 1.179 85 A CA -0.017 52.016 52.037 -0.008 0.000 0.827 85 A CB 0.154 19.151 19.000 -0.006 0.000 0.856 85 A HN -0.137 nan 8.150 nan 0.000 0.488 86 K N 1.620 122.015 120.400 -0.009 0.000 2.206 86 K HA 0.476 4.821 4.320 0.042 0.000 0.268 86 K C -0.744 175.851 176.600 -0.009 0.000 1.111 86 K CA -0.370 55.913 56.287 -0.006 0.000 0.955 86 K CB -0.703 31.794 32.500 -0.005 0.000 1.406 86 K HN 0.392 nan 8.250 nan 0.000 0.427 87 L N 4.402 125.621 121.223 -0.007 0.000 2.375 87 L HA 0.401 4.766 4.340 0.042 0.000 0.271 87 L C 0.333 177.199 176.870 -0.006 0.000 1.107 87 L CA -0.950 53.885 54.840 -0.008 0.000 0.806 87 L CB 0.540 42.596 42.059 -0.006 0.000 1.146 87 L HN 0.241 nan 8.230 nan 0.000 0.447 88 L N 2.637 123.855 121.223 -0.009 0.000 2.380 88 L HA 0.426 4.791 4.340 0.042 0.000 0.273 88 L C 0.548 177.417 176.870 -0.002 0.000 1.138 88 L CA -0.000 54.836 54.840 -0.007 0.000 0.832 88 L CB 0.596 42.647 42.059 -0.014 0.000 1.124 88 L HN 0.778 nan 8.230 nan 0.000 0.454 89 K N 1.661 122.062 120.400 0.002 0.000 2.238 89 K HA 0.323 4.668 4.320 0.042 0.000 0.239 89 K C -0.815 175.789 176.600 0.007 0.000 0.987 89 K CA -0.824 55.465 56.287 0.003 0.000 0.857 89 K CB 1.113 33.615 32.500 0.004 0.000 1.154 89 K HN 0.674 nan 8.250 nan 0.000 0.439 90 D N -0.203 120.201 120.400 0.007 0.000 2.493 90 D HA 0.364 5.029 4.640 0.042 0.000 0.240 90 D C 1.357 177.664 176.300 0.012 0.000 1.142 90 D CA 2.485 56.491 54.000 0.010 0.000 0.872 90 D CB 0.295 41.099 40.800 0.008 0.000 1.173 90 D HN 1.076 nan 8.370 nan 0.000 0.467 91 G N 2.937 111.747 108.800 0.016 0.000 2.176 91 G HA2 -0.249 3.736 3.960 0.042 0.000 0.253 91 G HA3 -0.249 3.736 3.960 0.042 0.000 0.253 91 G C 0.125 175.035 174.900 0.016 0.000 0.979 91 G CA 0.151 45.261 45.100 0.016 0.000 0.641 91 G HN 0.617 nan 8.290 nan 0.000 0.530 92 D N 0.596 121.006 120.400 0.016 0.000 2.357 92 D HA 0.532 5.197 4.640 0.042 0.000 0.242 92 D C 1.149 177.463 176.300 0.022 0.000 1.153 92 D CA 0.456 54.464 54.000 0.014 0.000 0.918 92 D CB 1.012 41.820 40.800 0.013 0.000 1.181 92 D HN 0.743 nan 8.370 nan 0.000 0.435 93 I N -1.705 118.872 120.570 0.012 0.000 2.474 93 I HA 0.592 4.787 4.170 0.042 0.000 0.294 93 I C -0.573 175.553 176.117 0.014 0.000 1.005 93 I CA -1.088 60.219 61.300 0.013 0.000 1.113 93 I CB 2.017 40.008 38.000 -0.015 0.000 1.289 93 I HN 0.041 nan 8.210 nan 0.000 0.436 94 V N 4.806 124.749 119.914 0.047 0.000 2.668 94 V HA 0.507 4.652 4.120 0.042 0.000 0.304 94 V C -1.430 174.714 176.094 0.084 0.000 1.071 94 V CA -0.366 61.967 62.300 0.055 0.000 0.894 94 V CB 1.725 33.580 31.823 0.054 0.000 1.008 94 V HN 0.979 nan 8.190 nan 0.000 0.425 95 N N 5.519 124.226 118.700 0.012 0.000 2.498 95 N HA 0.540 5.304 4.740 0.042 0.000 0.287 95 N C -1.100 174.441 175.510 0.052 0.000 1.097 95 N CA -0.396 52.645 53.050 -0.015 0.000 0.973 95 N CB 1.571 40.005 38.487 -0.089 0.000 1.153 95 N HN 0.842 nan 8.380 nan 0.000 0.472 96 I N 1.898 122.528 120.570 0.100 0.000 2.439 96 I HA 0.167 4.362 4.170 0.042 0.000 0.285 96 I C -0.705 175.452 176.117 0.068 0.000 1.021 96 I CA -0.805 60.555 61.300 0.100 0.000 1.091 96 I CB 1.888 39.972 38.000 0.141 0.000 1.242 96 I HN 0.326 nan 8.210 nan 0.000 0.439 97 D N 6.591 127.013 120.400 0.037 0.000 2.349 97 D HA 0.404 5.069 4.640 0.042 0.000 0.232 97 D C -0.954 175.368 176.300 0.037 0.000 1.071 97 D CA -0.143 53.874 54.000 0.028 0.000 0.832 97 D CB 2.129 42.935 40.800 0.009 0.000 1.086 97 D HN 0.313 nan 8.370 nan 0.000 0.504 98 V N 1.943 121.885 119.914 0.046 0.000 2.628 98 V HA 0.834 4.979 4.120 0.042 0.000 0.306 98 V C -0.812 175.292 176.094 0.017 0.000 1.045 98 V CA -0.292 62.030 62.300 0.036 0.000 0.905 98 V CB 1.983 33.837 31.823 0.051 0.000 0.997 98 V HN 0.507 nan 8.190 nan 0.000 0.436 99 T N 4.752 119.284 114.554 -0.037 0.000 2.937 99 T HA 0.639 5.014 4.350 0.042 0.000 0.297 99 T C -0.727 173.875 174.700 -0.163 0.000 0.991 99 T CA -0.419 61.595 62.100 -0.143 0.000 0.990 99 T CB 1.373 70.025 68.868 -0.361 0.000 0.991 99 T HN 0.755 nan 8.240 nan 0.000 0.440 100 V N 4.255 124.089 119.914 -0.135 0.000 2.628 100 V HA 0.583 4.728 4.120 0.042 0.000 0.306 100 V C -0.400 175.568 176.094 -0.211 0.000 1.045 100 V CA -0.933 61.288 62.300 -0.133 0.000 0.905 100 V CB 1.821 33.607 31.823 -0.063 0.000 0.997 100 V HN 0.803 nan 8.190 nan 0.000 0.436 101 I N 4.145 124.563 120.570 -0.252 0.000 2.378 101 I HA 0.602 4.797 4.170 0.042 0.000 0.291 101 I C -0.403 175.612 176.117 -0.170 0.000 0.992 101 I CA -0.621 60.472 61.300 -0.346 0.000 1.154 101 I CB 1.691 39.425 38.000 -0.442 0.000 1.315 101 I HN 0.421 nan 8.210 nan 0.000 0.448 102 K N 4.960 125.298 120.400 -0.103 0.000 2.541 102 K HA 0.323 4.668 4.320 0.042 0.000 0.250 102 K C -0.723 175.896 176.600 0.033 0.000 0.950 102 K CA -0.330 55.941 56.287 -0.026 0.000 0.805 102 K CB 0.889 33.386 32.500 -0.004 0.000 1.166 102 K HN 0.517 nan 8.250 nan 0.000 0.430 103 D N 3.708 124.123 120.400 0.025 0.000 2.811 103 D HA -0.204 4.461 4.640 0.042 0.000 0.231 103 D C 0.601 176.963 176.300 0.104 0.000 1.157 103 D CA 2.061 56.103 54.000 0.070 0.000 0.716 103 D CB -1.197 39.657 40.800 0.090 0.000 1.077 103 D HN 1.078 nan 8.370 nan 0.000 0.428 104 G N -1.516 107.270 108.800 -0.022 0.000 2.159 104 G HA2 -0.320 3.665 3.960 0.042 0.000 0.256 104 G HA3 -0.320 3.665 3.960 0.042 0.000 0.256 104 G C 0.094 174.754 174.900 -0.400 0.000 0.977 104 G CA 0.304 45.303 45.100 -0.169 0.000 0.652 104 G HN 0.425 nan 8.290 nan 0.000 0.531 105 F N -0.102 119.800 119.950 -0.080 0.000 2.546 105 F HA 0.722 5.273 4.527 0.041 0.000 0.320 105 F C 0.563 176.297 175.800 -0.110 0.000 1.076 105 F CA -0.967 57.024 58.000 -0.014 0.000 0.928 105 F CB 1.619 40.628 39.000 0.015 0.000 1.189 105 F HN 0.063 nan 8.300 nan 0.000 0.465 106 H N -0.038 119.090 119.070 0.096 0.000 2.483 106 H HA 0.639 5.219 4.556 0.041 0.000 0.338 106 H C 0.092 175.431 175.328 0.018 0.000 1.152 106 H CA -0.876 55.153 56.048 -0.032 0.000 1.264 106 H CB 1.488 31.165 29.762 -0.143 0.000 1.510 106 H HN 0.718 nan 8.280 nan 0.000 0.530 107 G N 1.038 109.888 108.800 0.084 0.000 2.644 107 G HA2 0.391 4.376 3.960 0.042 0.000 0.300 107 G HA3 0.391 4.376 3.960 0.042 0.000 0.300 107 G C -1.301 173.623 174.900 0.040 0.000 1.395 107 G CA -0.444 44.694 45.100 0.063 0.000 0.964 107 G HN 0.572 nan 8.290 nan 0.000 0.511 108 D N 0.749 121.188 120.400 0.065 0.000 2.593 108 D HA 0.687 5.352 4.640 0.042 0.000 0.251 108 D C -0.320 176.035 176.300 0.090 0.000 1.140 108 D CA -0.134 53.908 54.000 0.069 0.000 0.855 108 D CB 2.183 43.046 40.800 0.105 0.000 1.267 108 D HN 0.380 nan 8.370 nan 0.000 0.532 109 T N 0.930 115.532 114.554 0.080 0.000 2.769 109 T HA 0.750 5.125 4.350 0.042 0.000 0.306 109 T C -1.690 173.033 174.700 0.039 0.000 1.400 109 T CA -0.319 61.822 62.100 0.069 0.000 1.007 109 T CB 0.940 69.878 68.868 0.117 0.000 1.392 109 T HN 0.464 nan 8.240 nan 0.000 0.500 110 S N 1.123 116.816 115.700 -0.011 0.000 2.587 110 S HA 0.817 5.312 4.470 0.042 0.000 0.269 110 S C -1.518 173.016 174.600 -0.111 0.000 1.154 110 S CA -0.888 57.293 58.200 -0.032 0.000 0.824 110 S CB 1.900 65.073 63.200 -0.045 0.000 1.118 110 S HN 1.176 nan 8.310 nan 0.000 0.462 111 K N 0.016 120.308 120.400 -0.179 0.000 2.548 111 K HA 0.680 5.025 4.320 0.042 0.000 0.282 111 K C -1.382 174.848 176.600 -0.617 0.000 1.006 111 K CA -1.106 54.923 56.287 -0.431 0.000 0.892 111 K CB 1.350 33.715 32.500 -0.226 0.000 1.499 111 K HN 0.483 nan 8.250 nan 0.000 0.433 112 M N 1.794 120.800 119.600 -0.989 0.000 2.318 112 M HA 0.440 4.945 4.480 0.042 0.000 0.347 112 M C -1.219 174.773 176.300 -0.514 0.000 1.175 112 M CA -0.483 54.455 55.300 -0.603 0.000 1.075 112 M CB 0.420 32.663 32.600 -0.596 0.000 1.614 112 M HN 0.597 nan 8.290 nan 0.000 0.456 113 F N 2.733 122.634 119.950 -0.082 0.000 2.532 113 F HA 0.615 5.159 4.527 0.029 0.000 0.321 113 F C 0.035 175.823 175.800 -0.021 0.000 1.089 113 F CA -0.604 57.382 58.000 -0.024 0.000 0.926 113 F CB 1.475 40.463 39.000 -0.020 0.000 1.168 113 F HN 0.348 nan 8.300 nan 0.000 0.459 114 I N 3.804 124.475 120.570 0.168 0.000 2.406 114 I HA 0.405 4.600 4.170 0.042 0.000 0.290 114 I C -0.783 175.395 176.117 0.101 0.000 0.999 114 I CA -1.135 60.224 61.300 0.098 0.000 1.124 114 I CB 1.852 39.889 38.000 0.061 0.000 1.289 114 I HN 0.329 nan 8.210 nan 0.000 0.441 115 V N 6.418 126.374 119.914 0.071 0.000 2.439 115 V HA 0.851 4.996 4.120 0.042 0.000 0.282 115 V C 0.715 176.830 176.094 0.034 0.000 1.039 115 V CA 0.812 63.142 62.300 0.050 0.000 0.913 115 V CB 0.690 32.533 31.823 0.033 0.000 0.983 115 V HN 1.074 nan 8.190 nan 0.000 0.460 116 G N 3.865 112.681 108.800 0.028 0.000 2.574 116 G HA2 -0.094 3.891 3.960 0.042 0.000 0.286 116 G HA3 -0.094 3.891 3.960 0.042 0.000 0.286 116 G C 0.356 175.270 174.900 0.023 0.000 1.212 116 G CA 0.688 45.800 45.100 0.020 0.000 0.979 116 G HN 1.971 nan 8.290 nan 0.000 0.557 117 K N 2.507 122.918 120.400 0.018 0.000 2.297 117 K HA 0.709 5.054 4.320 0.042 0.000 0.286 117 K C -1.674 174.939 176.600 0.021 0.000 1.053 117 K CA -0.596 55.703 56.287 0.019 0.000 0.940 117 K CB 0.492 33.000 32.500 0.015 0.000 1.019 117 K HN 0.710 nan 8.250 nan 0.000 0.475 118 P HA 0.286 nan 4.420 nan 0.000 0.276 118 P C -0.060 177.253 177.300 0.022 0.000 1.252 118 P CA -0.278 62.837 63.100 0.025 0.000 0.802 118 P CB 1.044 32.762 31.700 0.029 0.000 1.035 119 T N -2.707 111.861 114.554 0.022 0.000 2.902 119 T HA 0.283 4.658 4.350 0.042 0.000 0.283 119 T C 1.451 176.168 174.700 0.028 0.000 1.009 119 T CA -0.621 61.491 62.100 0.021 0.000 1.051 119 T CB 0.045 68.923 68.868 0.017 0.000 0.999 119 T HN 0.053 nan 8.240 nan 0.000 0.474 120 I N 1.900 122.488 120.570 0.030 0.000 2.087 120 I HA -0.209 3.986 4.170 0.042 0.000 0.240 120 I C 2.769 178.919 176.117 0.054 0.000 1.054 120 I CA 1.697 63.020 61.300 0.039 0.000 1.311 120 I CB -1.264 36.757 38.000 0.036 0.000 1.024 120 I HN 0.796 nan 8.210 nan 0.000 0.402 121 M N 0.328 119.959 119.600 0.053 0.000 2.254 121 M HA -0.001 4.504 4.480 0.042 0.000 0.265 121 M C 2.522 178.843 176.300 0.036 0.000 1.066 121 M CA 1.734 57.076 55.300 0.070 0.000 1.123 121 M CB -1.978 30.664 32.600 0.070 0.000 1.388 121 M HN 0.497 nan 8.290 nan 0.000 0.425 122 G N 0.247 109.058 108.800 0.018 0.000 2.433 122 G HA2 -0.250 3.735 3.960 0.042 0.000 0.216 122 G HA3 -0.250 3.735 3.960 0.042 0.000 0.216 122 G C 1.516 176.427 174.900 0.019 0.000 1.186 122 G CA 1.128 46.229 45.100 0.002 0.000 0.779 122 G HN 0.474 nan 8.290 nan 0.000 0.543 123 E N -0.111 120.112 120.200 0.037 0.000 2.038 123 E HA -0.137 4.238 4.350 0.042 0.000 0.195 123 E C 2.501 179.144 176.600 0.070 0.000 1.000 123 E CA 1.197 57.626 56.400 0.048 0.000 0.803 123 E CB -0.162 29.565 29.700 0.044 0.000 0.750 123 E HN 0.383 nan 8.360 nan 0.000 0.448 124 R N 0.090 120.648 120.500 0.097 0.000 2.080 124 R HA -0.204 4.161 4.340 0.042 0.000 0.236 124 R C 2.510 178.952 176.300 0.236 0.000 1.137 124 R CA 1.710 57.908 56.100 0.163 0.000 0.943 124 R CB -0.488 29.933 30.300 0.200 0.000 0.846 124 R HN 0.284 nan 8.270 nan 0.000 0.431 125 L N 0.594 121.898 121.223 0.136 0.000 2.046 125 L HA -0.198 4.167 4.340 0.042 0.000 0.208 125 L C 2.241 179.128 176.870 0.028 0.000 1.077 125 L CA 1.759 56.548 54.840 -0.086 0.000 0.747 125 L CB -0.612 41.164 42.059 -0.472 0.000 0.896 125 L HN 0.321 nan 8.230 nan 0.000 0.432 126 C N -0.366 118.966 119.300 0.053 0.000 2.413 126 C HA -0.165 4.320 4.460 0.042 0.000 0.276 126 C C 2.926 178.011 174.990 0.158 0.000 1.248 126 C CA 1.256 60.359 59.018 0.141 0.000 1.742 126 C CB -1.068 26.742 27.740 0.117 0.000 2.017 126 C HN 0.635 nan 8.230 nan 0.000 0.481 127 R N 0.732 121.288 120.500 0.092 0.000 2.070 127 R HA -0.105 4.260 4.340 0.042 0.000 0.233 127 R C 2.055 178.400 176.300 0.076 0.000 1.137 127 R CA 1.753 57.877 56.100 0.040 0.000 0.945 127 R CB -0.295 30.040 30.300 0.058 0.000 0.845 127 R HN 0.312 nan 8.270 nan 0.000 0.430 128 I N 1.142 121.817 120.570 0.175 0.000 2.208 128 I HA -0.243 3.952 4.170 0.042 0.000 0.245 128 I C 2.161 178.446 176.117 0.281 0.000 1.097 128 I CA 1.680 63.130 61.300 0.251 0.000 1.363 128 I CB -1.498 36.673 38.000 0.285 0.000 1.051 128 I HN 0.300 nan 8.210 nan 0.000 0.413 129 T N 0.283 114.953 114.554 0.194 0.000 2.708 129 T HA -0.261 4.114 4.350 0.042 0.000 0.266 129 T C 1.869 176.606 174.700 0.063 0.000 1.037 129 T CA 1.661 63.870 62.100 0.182 0.000 1.146 129 T CB -0.264 68.721 68.868 0.195 0.000 0.865 129 T HN 0.403 nan 8.240 nan 0.000 0.435 130 Q N 0.712 120.379 119.800 -0.221 0.000 2.096 130 Q HA -0.172 4.193 4.340 0.042 0.000 0.204 130 Q C 2.201 177.853 176.000 -0.579 0.000 0.982 130 Q CA 1.411 56.731 55.803 -0.804 0.000 0.850 130 Q CB -0.049 27.853 28.738 -1.394 0.000 0.901 130 Q HN 0.572 nan 8.270 nan 0.000 0.422 131 E N 0.245 120.283 120.200 -0.270 0.000 2.118 131 E HA -0.189 4.186 4.350 0.042 0.000 0.195 131 E C 2.129 178.642 176.600 -0.144 0.000 0.992 131 E CA 1.527 57.835 56.400 -0.154 0.000 0.804 131 E CB -0.125 29.628 29.700 0.089 0.000 0.741 131 E HN 0.497 nan 8.360 nan 0.000 0.458 132 S N 1.165 116.947 115.700 0.138 0.000 2.402 132 S HA -0.125 4.370 4.470 0.042 0.000 0.229 132 S C 2.086 176.723 174.600 0.062 0.000 1.021 132 S CA 0.716 59.018 58.200 0.170 0.000 0.974 132 S CB -0.276 63.156 63.200 0.387 0.000 0.800 132 S HN 0.175 nan 8.310 nan 0.000 0.484 133 L N 0.425 121.659 121.223 0.018 0.000 2.044 133 L HA 0.096 4.461 4.340 0.042 0.000 0.205 133 L C 2.276 179.272 176.870 0.210 0.000 1.075 133 L CA 1.664 56.548 54.840 0.074 0.000 0.747 133 L CB -1.064 41.016 42.059 0.035 0.000 0.903 133 L HN 0.166 nan 8.230 nan 0.000 0.435 134 Y N 0.007 120.280 120.300 -0.046 0.000 2.165 134 Y HA -0.247 4.334 4.550 0.053 0.000 0.286 134 Y C 2.647 178.510 175.900 -0.062 0.000 1.155 134 Y CA 1.340 59.411 58.100 -0.049 0.000 1.164 134 Y CB -1.001 37.405 38.460 -0.089 0.000 0.978 134 Y HN 0.281 nan 8.280 nan 0.000 0.513 135 L N -0.375 120.884 121.223 0.061 0.000 2.012 135 L HA -0.240 4.125 4.340 0.042 0.000 0.210 135 L C 2.368 179.253 176.870 0.024 0.000 1.073 135 L CA 1.829 56.636 54.840 -0.054 0.000 0.748 135 L CB -0.478 41.432 42.059 -0.249 0.000 0.891 135 L HN 0.181 nan 8.230 nan 0.000 0.431 136 A N -0.043 122.821 122.820 0.074 0.000 1.898 136 A HA -0.132 4.213 4.320 0.042 0.000 0.216 136 A C 2.165 179.824 177.584 0.126 0.000 1.181 136 A CA 1.357 53.460 52.037 0.111 0.000 0.620 136 A CB -0.710 18.381 19.000 0.150 0.000 0.819 136 A HN 0.510 nan 8.150 nan 0.000 0.442 137 L N -0.637 120.665 121.223 0.132 0.000 2.013 137 L HA -0.251 4.114 4.340 0.042 0.000 0.212 137 L C 2.789 179.704 176.870 0.074 0.000 1.073 137 L CA 1.711 56.612 54.840 0.103 0.000 0.753 137 L CB -0.551 41.559 42.059 0.086 0.000 0.890 137 L HN 0.387 nan 8.230 nan 0.000 0.432 138 R N -0.208 120.322 120.500 0.050 0.000 2.200 138 R HA -0.136 4.229 4.340 0.042 0.000 0.234 138 R C 1.892 178.298 176.300 0.175 0.000 1.127 138 R CA 1.224 57.351 56.100 0.044 0.000 0.989 138 R CB -0.310 29.981 30.300 -0.015 0.000 0.869 138 R HN 0.465 nan 8.270 nan 0.000 0.459 139 M N 0.250 119.943 119.600 0.155 0.000 2.428 139 M HA 0.100 4.605 4.480 0.042 0.000 0.239 139 M C 0.130 176.487 176.300 0.095 0.000 1.121 139 M CA 0.048 55.448 55.300 0.167 0.000 1.019 139 M CB 0.767 33.425 32.600 0.096 0.000 1.485 139 M HN -0.225 nan 8.290 nan 0.000 0.484 140 V N 4.151 124.137 119.914 0.120 0.000 2.529 140 V HA 0.115 4.260 4.120 0.042 0.000 0.292 140 V C 0.173 176.243 176.094 -0.040 0.000 1.028 140 V CA 0.316 62.663 62.300 0.077 0.000 1.074 140 V CB -0.425 31.457 31.823 0.099 0.000 0.958 140 V HN 0.460 nan 8.190 nan 0.000 0.481 141 K N 4.933 125.276 120.400 -0.094 0.000 2.639 141 K HA 0.442 4.787 4.320 0.042 0.000 0.279 141 K C -3.435 173.107 176.600 -0.097 0.000 0.976 141 K CA -1.750 54.426 56.287 -0.184 0.000 0.861 141 K CB 1.852 34.037 32.500 -0.524 0.000 1.436 141 K HN 0.237 nan 8.250 nan 0.000 0.400 142 P HA -0.002 nan 4.420 nan 0.000 0.266 142 P C 0.811 178.088 177.300 -0.039 0.000 1.193 142 P CA 1.745 64.826 63.100 -0.031 0.000 0.770 142 P CB 0.463 32.148 31.700 -0.025 0.000 0.836 143 G N 0.333 109.123 108.800 -0.016 0.000 2.267 143 G HA2 -0.285 3.700 3.960 0.042 0.000 0.257 143 G HA3 -0.285 3.700 3.960 0.042 0.000 0.257 143 G C 0.355 175.244 174.900 -0.019 0.000 0.998 143 G CA 0.138 45.228 45.100 -0.018 0.000 0.620 143 G HN 0.657 nan 8.290 nan 0.000 0.529 144 I N 1.308 121.863 120.570 -0.025 0.000 2.764 144 I HA 0.593 4.788 4.170 0.042 0.000 0.294 144 I C 0.552 176.666 176.117 -0.006 0.000 1.045 144 I CA -0.967 60.321 61.300 -0.020 0.000 1.340 144 I CB 1.448 39.430 38.000 -0.030 0.000 1.436 144 I HN 0.386 nan 8.210 nan 0.000 0.567 145 N N 3.977 122.671 118.700 -0.009 0.000 2.438 145 N HA 0.197 4.962 4.740 0.042 0.000 0.282 145 N C 0.607 176.101 175.510 -0.027 0.000 1.037 145 N CA -0.466 52.573 53.050 -0.018 0.000 0.942 145 N CB 1.506 39.982 38.487 -0.018 0.000 1.136 145 N HN 0.674 nan 8.380 nan 0.000 0.481 146 L N 4.353 125.542 121.223 -0.056 0.000 2.129 146 L HA -0.106 4.259 4.340 0.042 0.000 0.212 146 L C 2.428 179.248 176.870 -0.084 0.000 1.087 146 L CA 1.594 56.375 54.840 -0.098 0.000 0.757 146 L CB -0.651 41.300 42.059 -0.180 0.000 0.896 146 L HN 0.660 nan 8.230 nan 0.000 0.434 147 R N -0.231 120.226 120.500 -0.072 0.000 2.105 147 R HA -0.186 4.179 4.340 0.042 0.000 0.239 147 R C 1.965 178.249 176.300 -0.026 0.000 1.135 147 R CA 1.677 57.741 56.100 -0.060 0.000 0.967 147 R CB -0.110 30.163 30.300 -0.044 0.000 0.861 147 R HN 0.543 nan 8.270 nan 0.000 0.442 148 E N 0.184 120.378 120.200 -0.010 0.000 2.204 148 E HA -0.160 4.215 4.350 0.042 0.000 0.194 148 E C 1.952 178.567 176.600 0.026 0.000 0.989 148 E CA 1.113 57.520 56.400 0.012 0.000 0.824 148 E CB -0.040 29.669 29.700 0.014 0.000 0.756 148 E HN 0.472 nan 8.360 nan 0.000 0.477 149 I N 1.094 121.676 120.570 0.020 0.000 2.233 149 I HA -0.111 4.084 4.170 0.042 0.000 0.243 149 I C 2.627 178.780 176.117 0.059 0.000 1.093 149 I CA 1.168 62.496 61.300 0.046 0.000 1.380 149 I CB -0.849 37.186 38.000 0.058 0.000 1.067 149 I HN 0.150 nan 8.210 nan 0.000 0.413 150 G N 0.969 109.776 108.800 0.013 0.000 2.440 150 G HA2 -0.257 3.728 3.960 0.042 0.000 0.218 150 G HA3 -0.257 3.728 3.960 0.042 0.000 0.218 150 G C 1.903 176.852 174.900 0.082 0.000 1.154 150 G CA 0.995 46.104 45.100 0.015 0.000 0.767 150 G HN 0.479 nan 8.290 nan 0.000 0.552 151 A N 1.407 124.262 122.820 0.059 0.000 1.873 151 A HA 0.078 4.423 4.320 0.042 0.000 0.218 151 A C 2.879 180.528 177.584 0.107 0.000 1.193 151 A CA 2.901 54.988 52.037 0.083 0.000 0.629 151 A CB -1.108 17.926 19.000 0.056 0.000 0.826 151 A HN 0.968 nan 8.150 nan 0.000 0.447 152 A N -0.259 122.619 122.820 0.097 0.000 1.883 152 A HA -0.133 4.212 4.320 0.042 0.000 0.217 152 A C 2.164 179.846 177.584 0.164 0.000 1.186 152 A CA 1.673 53.775 52.037 0.110 0.000 0.624 152 A CB -0.723 18.324 19.000 0.079 0.000 0.822 152 A HN 0.534 nan 8.150 nan 0.000 0.444 153 I N -0.819 119.855 120.570 0.172 0.000 2.091 153 I HA -0.371 3.824 4.170 0.042 0.000 0.239 153 I C 2.867 179.147 176.117 0.272 0.000 1.061 153 I CA 2.108 63.549 61.300 0.234 0.000 1.317 153 I CB -0.511 37.625 38.000 0.227 0.000 1.031 153 I HN 0.532 nan 8.210 nan 0.000 0.401 154 Q N 1.155 121.091 119.800 0.227 0.000 2.014 154 Q HA -0.306 4.059 4.340 0.042 0.000 0.207 154 Q C 2.346 178.443 176.000 0.162 0.000 0.993 154 Q CA 2.089 58.013 55.803 0.203 0.000 0.850 154 Q CB -0.109 28.750 28.738 0.203 0.000 0.916 154 Q HN 0.303 nan 8.270 nan 0.000 0.417 155 K N -0.400 120.095 120.400 0.158 0.000 2.020 155 K HA -0.225 4.120 4.320 0.042 0.000 0.212 155 K C 2.037 178.735 176.600 0.163 0.000 1.050 155 K CA 1.750 58.117 56.287 0.134 0.000 0.929 155 K CB -0.426 32.150 32.500 0.125 0.000 0.714 155 K HN 0.219 nan 8.250 nan 0.000 0.443 156 F N 1.594 121.576 119.950 0.054 0.000 2.046 156 F HA -0.226 4.322 4.527 0.035 0.000 0.297 156 F C 2.042 177.869 175.800 0.044 0.000 1.123 156 F CA 1.385 59.412 58.000 0.044 0.000 1.199 156 F CB -0.774 38.259 39.000 0.055 0.000 0.972 156 F HN -0.185 nan 8.300 nan 0.000 0.474 157 V N 0.868 120.788 119.914 0.010 0.000 2.252 157 V HA -0.346 3.799 4.120 0.042 0.000 0.249 157 V C 2.390 178.409 176.094 -0.126 0.000 1.056 157 V CA 2.478 64.712 62.300 -0.110 0.000 1.022 157 V CB -0.811 31.083 31.823 0.118 0.000 0.641 157 V HN 0.395 nan 8.190 nan 0.000 0.445 158 E N 0.156 120.337 120.200 -0.032 0.000 2.051 158 E HA -0.195 4.180 4.350 0.042 0.000 0.192 158 E C 2.322 178.857 176.600 -0.109 0.000 0.991 158 E CA 1.264 57.642 56.400 -0.037 0.000 0.799 158 E CB -0.397 29.310 29.700 0.012 0.000 0.748 158 E HN 0.593 nan 8.360 nan 0.000 0.449 159 A N 1.612 124.367 122.820 -0.107 0.000 2.032 159 A HA -0.202 4.143 4.320 0.042 0.000 0.221 159 A C 1.783 179.227 177.584 -0.233 0.000 1.165 159 A CA 1.261 53.225 52.037 -0.122 0.000 0.645 159 A CB -0.239 18.728 19.000 -0.055 0.000 0.807 159 A HN 0.082 nan 8.150 nan 0.000 0.453 160 E N -1.149 118.819 120.200 -0.388 0.000 2.489 160 E HA 0.178 4.553 4.350 0.042 0.000 0.193 160 E C 1.105 177.278 176.600 -0.713 0.000 1.057 160 E CA 0.608 56.672 56.400 -0.560 0.000 0.866 160 E CB -0.327 28.913 29.700 -0.767 0.000 0.916 160 E HN 0.799 nan 8.360 nan 0.000 0.500 161 G N 1.306 109.834 108.800 -0.454 0.000 2.182 161 G HA2 -0.258 3.727 3.960 0.042 0.000 0.248 161 G HA3 -0.258 3.727 3.960 0.042 0.000 0.248 161 G C -0.120 174.641 174.900 -0.231 0.000 1.042 161 G CA 0.120 45.012 45.100 -0.346 0.000 0.775 161 G HN 0.117 nan 8.290 nan 0.000 0.501 162 F N 0.300 120.200 119.950 -0.084 0.000 2.661 162 F HA 0.868 5.418 4.527 0.038 0.000 0.347 162 F C 0.818 176.596 175.800 -0.036 0.000 1.086 162 F CA -1.360 56.605 58.000 -0.058 0.000 1.016 162 F CB 1.593 40.551 39.000 -0.071 0.000 1.368 162 F HN 0.391 nan 8.300 nan 0.000 0.505 163 S N -0.408 115.420 115.700 0.213 0.000 2.638 163 S HA 0.854 5.349 4.470 0.042 0.000 0.302 163 S C -1.446 173.213 174.600 0.097 0.000 1.096 163 S CA -0.751 57.515 58.200 0.110 0.000 0.953 163 S CB 1.771 65.008 63.200 0.061 0.000 1.107 163 S HN 0.292 nan 8.310 nan 0.000 0.503 164 V N 2.072 122.040 119.914 0.090 0.000 2.384 164 V HA 0.364 4.509 4.120 0.042 0.000 0.287 164 V C -0.115 176.032 176.094 0.088 0.000 1.020 164 V CA -0.828 61.549 62.300 0.128 0.000 0.850 164 V CB 1.443 33.385 31.823 0.198 0.000 0.987 164 V HN 0.837 nan 8.190 nan 0.000 0.436 165 V N 6.831 126.818 119.914 0.123 0.000 2.673 165 V HA 0.117 4.262 4.120 0.042 0.000 0.303 165 V C 1.379 177.546 176.094 0.122 0.000 1.046 165 V CA -0.039 62.326 62.300 0.109 0.000 1.126 165 V CB 0.750 32.678 31.823 0.175 0.000 0.934 165 V HN 0.831 nan 8.190 nan 0.000 0.487 166 R N 2.899 123.374 120.500 -0.041 0.000 2.223 166 R HA 0.076 4.441 4.340 0.042 0.000 0.198 166 R C 1.676 178.015 176.300 0.064 0.000 0.984 166 R CA 0.326 56.352 56.100 -0.124 0.000 1.018 166 R CB -0.212 29.825 30.300 -0.439 0.000 0.945 166 R HN 0.756 nan 8.270 nan 0.000 0.479 167 E N -0.391 119.753 120.200 -0.094 0.000 2.208 167 E HA -0.025 4.349 4.350 0.042 0.000 0.193 167 E C -0.249 175.993 176.600 -0.597 0.000 0.988 167 E CA 0.886 57.067 56.400 -0.366 0.000 0.828 167 E CB -0.100 29.277 29.700 -0.539 0.000 0.763 167 E HN 0.235 nan 8.360 nan 0.000 0.478 168 Y N -0.527 119.844 120.300 0.118 0.000 2.468 168 Y HA 0.473 5.048 4.550 0.042 0.000 0.342 168 Y C 0.289 176.279 175.900 0.150 0.000 1.021 168 Y CA -1.636 56.533 58.100 0.116 0.000 1.079 168 Y CB 1.314 39.845 38.460 0.120 0.000 1.226 168 Y HN 0.018 nan 8.280 nan 0.000 0.460 169 C N -0.832 118.627 119.300 0.265 0.000 3.307 169 C HA 1.025 5.510 4.460 0.042 0.000 0.350 169 C C 0.557 175.702 174.990 0.258 0.000 1.549 169 C CA -0.931 58.141 59.018 0.090 0.000 1.396 169 C CB 1.217 28.889 27.740 -0.114 0.000 1.970 169 C HN 1.068 nan 8.230 nan 0.000 0.441 170 G N -0.489 108.373 108.800 0.103 0.000 2.502 170 G HA2 0.734 4.719 3.960 0.042 0.000 0.305 170 G HA3 0.734 4.719 3.960 0.042 0.000 0.305 170 G C -1.011 173.944 174.900 0.091 0.000 1.190 170 G CA -0.207 44.983 45.100 0.150 0.000 0.933 170 G HN 1.298 nan 8.290 nan 0.000 0.503 171 H N -3.097 116.053 119.070 0.133 0.000 2.967 171 H HA 0.589 5.170 4.556 0.042 0.000 0.318 171 H C 0.254 175.691 175.328 0.182 0.000 1.375 171 H CA -0.747 55.356 56.048 0.091 0.000 1.132 171 H CB 0.444 30.278 29.762 0.121 0.000 1.848 171 H HN 0.844 nan 8.280 nan 0.000 0.524 172 G N -0.073 108.909 108.800 0.304 0.000 2.559 172 G HA2 0.386 4.371 3.960 0.042 0.000 0.235 172 G HA3 0.386 4.371 3.960 0.042 0.000 0.235 172 G C -0.526 174.592 174.900 0.364 0.000 1.266 172 G CA 0.227 45.516 45.100 0.314 0.000 0.847 172 G HN 0.819 nan 8.290 nan 0.000 0.583 173 I N -0.059 120.672 120.570 0.268 0.000 3.181 173 I HA 0.734 4.929 4.170 0.042 0.000 0.311 173 I C 0.494 176.722 176.117 0.186 0.000 1.287 173 I CA 0.194 61.622 61.300 0.213 0.000 0.958 173 I CB 1.922 40.034 38.000 0.186 0.000 1.294 173 I HN 1.003 nan 8.210 nan 0.000 0.467 174 G N 1.852 110.752 108.800 0.167 0.000 2.294 174 G HA2 -0.028 3.957 3.960 0.042 0.000 0.061 174 G HA3 -0.028 3.957 3.960 0.042 0.000 0.061 174 G C -0.020 175.007 174.900 0.213 0.000 0.835 174 G CA 0.102 45.397 45.100 0.324 0.000 1.182 174 G HN 0.497 nan 8.290 nan 0.000 0.449 175 Q N 0.333 120.079 119.800 -0.090 0.000 2.187 175 Q HA 0.169 4.534 4.340 0.042 0.000 0.199 175 Q C 1.263 177.283 176.000 0.033 0.000 0.957 175 Q CA 0.930 56.500 55.803 -0.387 0.000 0.857 175 Q CB 0.126 28.606 28.738 -0.430 0.000 0.929 175 Q HN 0.485 nan 8.270 nan 0.000 0.453 176 G N -0.551 108.262 108.800 0.021 0.000 2.343 176 G HA2 0.181 4.166 3.960 0.042 0.000 0.319 176 G HA3 0.181 4.166 3.960 0.042 0.000 0.319 176 G C -0.139 174.597 174.900 -0.275 0.000 1.126 176 G CA -0.557 44.545 45.100 0.002 0.000 0.889 176 G HN 0.062 nan 8.290 nan 0.000 0.457 177 F N 1.979 121.478 119.950 -0.752 0.000 2.087 177 F HA -0.112 4.438 4.527 0.039 0.000 0.299 177 F C 0.882 176.253 175.800 -0.716 0.000 1.100 177 F CA 1.047 58.438 58.000 -1.014 0.000 1.226 177 F CB -0.298 38.247 39.000 -0.759 0.000 0.983 177 F HN 0.485 nan 8.300 nan 0.000 0.479 178 H N -0.383 118.667 119.070 -0.035 0.000 2.646 178 H HA 0.527 5.107 4.556 0.041 0.000 0.328 178 H C -0.574 174.744 175.328 -0.016 0.000 0.998 178 H CA -0.738 55.185 56.048 -0.209 0.000 1.225 178 H CB 1.029 30.508 29.762 -0.472 0.000 1.457 178 H HN 0.138 nan 8.280 nan 0.000 0.505 179 E N 1.445 121.759 120.200 0.191 0.000 2.423 179 E HA 0.288 4.663 4.350 0.042 0.000 0.269 179 E C -0.595 176.096 176.600 0.152 0.000 0.948 179 E CA -1.151 55.339 56.400 0.150 0.000 0.802 179 E CB 1.995 31.785 29.700 0.150 0.000 1.339 179 E HN 0.522 nan 8.360 nan 0.000 0.445 180 E N 1.757 122.019 120.200 0.103 0.000 2.390 180 E HA 0.136 4.511 4.350 0.042 0.000 0.261 180 E C -2.099 174.557 176.600 0.094 0.000 1.076 180 E CA -1.286 55.158 56.400 0.073 0.000 0.905 180 E CB 0.325 30.052 29.700 0.044 0.000 0.984 180 E HN 0.184 nan 8.360 nan 0.000 0.427 181 P HA 0.117 nan 4.420 nan 0.000 0.304 181 P C -1.100 176.183 177.300 -0.028 0.000 1.310 181 P CA -0.721 62.365 63.100 -0.023 0.000 0.796 181 P CB 0.684 32.319 31.700 -0.107 0.000 1.297 182 Q N -0.529 119.232 119.800 -0.065 0.000 2.288 182 Q HA 0.356 4.721 4.340 0.042 0.000 0.254 182 Q C -0.797 175.091 176.000 -0.187 0.000 0.932 182 Q CA -0.378 55.378 55.803 -0.077 0.000 0.902 182 Q CB 0.691 29.372 28.738 -0.095 0.000 1.203 182 Q HN 0.127 nan 8.270 nan 0.000 0.415 183 V N 5.102 124.885 119.914 -0.218 0.000 2.266 183 V HA 0.159 4.304 4.120 0.042 0.000 0.271 183 V C -0.588 175.192 176.094 -0.523 0.000 1.032 183 V CA -0.656 61.434 62.300 -0.350 0.000 0.806 183 V CB 0.637 32.259 31.823 -0.334 0.000 1.052 183 V HN 0.614 nan 8.190 nan 0.000 0.449 184 L N 4.046 124.960 121.223 -0.516 0.000 2.410 184 L HA 0.324 4.689 4.340 0.042 0.000 0.273 184 L C 0.944 177.422 176.870 -0.654 0.000 1.152 184 L CA 0.440 54.843 54.840 -0.728 0.000 0.855 184 L CB 0.226 41.786 42.059 -0.833 0.000 1.129 184 L HN 0.583 nan 8.230 nan 0.000 0.463 185 H N 4.195 123.127 119.070 -0.231 0.000 2.704 185 H HA 0.310 4.894 4.556 0.046 0.000 0.315 185 H C -1.075 174.320 175.328 0.113 0.000 1.117 185 H CA -0.143 55.904 56.048 -0.002 0.000 1.129 185 H CB -0.378 29.462 29.762 0.130 0.000 1.439 185 H HN 0.553 nan 8.280 nan 0.000 0.528 186 Y N -3.777 116.582 120.300 0.098 0.000 2.750 186 Y HA 0.294 4.867 4.550 0.040 0.000 0.335 186 Y C -1.271 174.652 175.900 0.038 0.000 1.252 186 Y CA -1.961 56.185 58.100 0.077 0.000 1.064 186 Y CB 0.598 39.098 38.460 0.067 0.000 1.321 186 Y HN -0.137 nan 8.280 nan 0.000 0.451 187 D N 0.905 121.466 120.400 0.269 0.000 2.382 187 D HA 0.439 5.104 4.640 0.042 0.000 0.245 187 D C -0.861 175.552 176.300 0.188 0.000 1.120 187 D CA 0.730 54.819 54.000 0.149 0.000 0.890 187 D CB 1.167 42.041 40.800 0.124 0.000 1.201 187 D HN 0.777 nan 8.370 nan 0.000 0.433 188 S N 1.983 117.717 115.700 0.056 0.000 2.626 188 S HA 0.233 4.728 4.470 0.042 0.000 0.275 188 S C 0.655 175.264 174.600 0.014 0.000 1.175 188 S CA -0.815 57.416 58.200 0.051 0.000 0.982 188 S CB 0.616 63.830 63.200 0.024 0.000 1.093 188 S HN 0.512 nan 8.310 nan 0.000 0.472 189 R N 2.323 122.839 120.500 0.027 0.000 2.193 189 R HA 0.005 4.370 4.340 0.042 0.000 0.229 189 R C 2.065 178.365 176.300 -0.001 0.000 1.110 189 R CA 1.456 57.563 56.100 0.012 0.000 0.988 189 R CB -0.754 29.555 30.300 0.015 0.000 0.871 189 R HN 0.699 nan 8.270 nan 0.000 0.458 190 E N 1.813 122.012 120.200 -0.001 0.000 2.106 190 E HA -0.068 4.307 4.350 0.042 0.000 0.192 190 E C 0.956 177.537 176.600 -0.031 0.000 0.984 190 E CA 1.271 57.663 56.400 -0.013 0.000 0.806 190 E CB -0.656 nan 29.700 nan 0.000 0.750 190 E HN 0.356 nan 8.360 nan 0.000 0.458 191 T N 1.678 116.204 114.554 -0.047 0.000 2.793 191 T HA 0.254 4.629 4.350 0.042 0.000 0.289 191 T C 0.064 174.732 174.700 -0.054 0.000 0.956 191 T CA 0.381 62.439 62.100 -0.071 0.000 1.177 191 T CB -0.203 68.601 68.868 -0.107 0.000 0.897 191 T HN 0.497 nan 8.240 nan 0.000 0.533 192 N N 2.801 121.469 118.700 -0.053 0.000 2.751 192 N HA 0.324 5.089 4.740 0.042 0.000 0.238 192 N C -1.758 173.727 175.510 -0.041 0.000 1.351 192 N CA -0.321 52.706 53.050 -0.039 0.000 0.751 192 N CB 0.839 39.310 38.487 -0.026 0.000 1.342 192 N HN 0.266 nan 8.380 nan 0.000 0.540 193 V N 2.634 122.518 119.914 -0.050 0.000 2.462 193 V HA 0.288 4.433 4.120 0.042 0.000 0.288 193 V C 0.123 176.198 176.094 -0.030 0.000 1.020 193 V CA -0.700 61.572 62.300 -0.047 0.000 0.857 193 V CB 1.550 33.325 31.823 -0.079 0.000 1.013 193 V HN 0.230 nan 8.190 nan 0.000 0.431 194 V N 6.272 126.180 119.914 -0.011 0.000 2.488 194 V HA 0.278 4.423 4.120 0.042 0.000 0.277 194 V C 0.395 176.501 176.094 0.019 0.000 1.046 194 V CA -0.174 62.126 62.300 0.000 0.000 0.986 194 V CB 1.331 33.154 31.823 0.001 0.000 0.989 194 V HN 0.611 nan 8.190 nan 0.000 0.475 195 L N 5.544 126.786 121.223 0.032 0.000 2.380 195 L HA 0.330 4.695 4.340 0.042 0.000 0.273 195 L C 0.271 177.169 176.870 0.047 0.000 1.138 195 L CA -0.102 54.781 54.840 0.071 0.000 0.832 195 L CB 0.781 42.905 42.059 0.108 0.000 1.124 195 L HN 0.516 nan 8.230 nan 0.000 0.454 196 K N 2.205 122.642 120.400 0.062 0.000 2.375 196 K HA 0.510 4.855 4.320 0.042 0.000 0.249 196 K C -2.644 173.976 176.600 0.033 0.000 0.942 196 K CA -1.809 54.501 56.287 0.039 0.000 0.806 196 K CB 2.009 34.533 32.500 0.039 0.000 1.227 196 K HN 0.352 nan 8.250 nan 0.000 0.430 197 P HA 0.229 nan 4.420 nan 0.000 0.271 197 P C 0.789 178.090 177.300 0.003 0.000 1.216 197 P CA 0.832 63.932 63.100 -0.001 0.000 0.771 197 P CB 0.612 32.307 31.700 -0.008 0.000 0.864 198 G N 1.881 110.674 108.800 -0.012 0.000 2.238 198 G HA2 -0.219 3.766 3.960 0.042 0.000 0.217 198 G HA3 -0.219 3.766 3.960 0.042 0.000 0.217 198 G C 0.141 175.047 174.900 0.009 0.000 0.996 198 G CA -0.413 44.683 45.100 -0.006 0.000 0.632 198 G HN 0.450 nan 8.290 nan 0.000 0.503 199 M N 2.539 122.155 119.600 0.026 0.000 2.228 199 M HA 0.441 4.946 4.480 0.042 0.000 0.351 199 M C 0.645 176.930 176.300 -0.025 0.000 1.233 199 M CA 0.840 56.186 55.300 0.078 0.000 1.129 199 M CB 0.892 33.607 32.600 0.191 0.000 1.604 199 M HN 0.394 nan 8.290 nan 0.000 0.457 200 T N 1.460 116.029 114.554 0.024 0.000 2.812 200 T HA 0.809 5.184 4.350 0.042 0.000 0.282 200 T C -0.747 173.986 174.700 0.055 0.000 0.990 200 T CA -0.743 61.312 62.100 -0.075 0.000 0.960 200 T CB 0.926 69.802 68.868 0.012 0.000 0.948 200 T HN 0.578 nan 8.240 nan 0.000 0.438 201 F N -1.202 118.768 119.950 0.033 0.000 2.877 201 F HA 0.811 5.361 4.527 0.040 0.000 0.319 201 F C -0.539 175.245 175.800 -0.026 0.000 1.174 201 F CA -1.178 56.825 58.000 0.005 0.000 0.903 201 F CB 0.670 39.678 39.000 0.014 0.000 1.357 201 F HN 0.723 nan 8.300 nan 0.000 0.472 202 T N -0.408 114.332 114.554 0.309 0.000 2.952 202 T HA 0.857 5.232 4.350 0.042 0.000 0.286 202 T C -0.723 174.176 174.700 0.333 0.000 1.024 202 T CA -0.652 61.551 62.100 0.171 0.000 1.029 202 T CB 1.681 70.472 68.868 -0.128 0.000 1.094 202 T HN 0.732 nan 8.240 nan 0.000 0.515 203 I N 1.711 122.451 120.570 0.283 0.000 2.500 203 I HA 0.353 4.548 4.170 0.042 0.000 0.286 203 I C -0.442 175.772 176.117 0.162 0.000 1.063 203 I CA -0.649 60.845 61.300 0.323 0.000 1.062 203 I CB 1.940 40.126 38.000 0.309 0.000 1.223 203 I HN 0.974 nan 8.210 nan 0.000 0.435 204 E N 5.663 125.880 120.200 0.029 0.000 3.990 204 E HA 0.243 4.618 4.350 0.042 0.000 0.246 204 E C -2.874 173.445 176.600 -0.469 0.000 1.179 204 E CA -1.604 54.723 56.400 -0.121 0.000 1.287 204 E CB 0.597 30.342 29.700 0.075 0.000 1.241 204 E HN 0.177 nan 8.360 nan 0.000 0.406 205 P HA -0.114 nan 4.420 nan 0.000 0.259 205 P C -0.509 176.697 177.300 -0.156 0.000 1.163 205 P CA 0.775 63.492 63.100 -0.638 0.000 0.760 205 P CB 0.429 31.995 31.700 -0.223 0.000 0.762 206 M N 3.504 123.110 119.600 0.009 0.000 2.114 206 M HA 0.315 4.820 4.480 0.042 0.000 0.332 206 M C -0.560 175.779 176.300 0.065 0.000 1.014 206 M CA -0.652 54.681 55.300 0.055 0.000 0.956 206 M CB 1.737 34.409 32.600 0.120 0.000 1.551 206 M HN 0.019 nan 8.290 nan 0.000 0.427 207 V N 3.938 123.860 119.914 0.014 0.000 2.448 207 V HA 0.469 4.614 4.120 0.042 0.000 0.295 207 V C -0.482 175.548 176.094 -0.106 0.000 1.025 207 V CA -0.961 61.331 62.300 -0.012 0.000 0.859 207 V CB 1.905 33.729 31.823 0.000 0.000 0.988 207 V HN 0.730 nan 8.190 nan 0.000 0.431 208 N N 2.647 121.294 118.700 -0.087 0.000 2.430 208 N HA 0.520 5.285 4.740 0.042 0.000 0.292 208 N C 0.871 176.233 175.510 -0.248 0.000 1.051 208 N CA -0.069 52.903 53.050 -0.129 0.000 0.917 208 N CB 2.080 40.545 38.487 -0.036 0.000 1.164 208 N HN 0.722 nan 8.380 nan 0.000 0.484 209 A N 1.589 124.207 122.820 -0.337 0.000 1.969 209 A HA 0.097 4.441 4.320 0.042 0.000 0.218 209 A C 1.325 178.925 177.584 0.027 0.000 1.169 209 A CA 1.666 53.466 52.037 -0.395 0.000 0.635 209 A CB -0.567 18.263 19.000 -0.284 0.000 0.810 209 A HN 0.640 nan 8.150 nan 0.000 0.445 210 G N -0.933 107.869 108.800 0.002 0.000 3.329 210 G HA2 0.458 4.443 3.960 0.042 0.000 0.180 210 G HA3 0.458 4.443 3.960 0.042 0.000 0.180 210 G C 0.416 175.344 174.900 0.046 0.000 1.640 210 G CA 0.337 45.462 45.100 0.041 0.000 1.018 210 G HN 0.721 nan 8.290 nan 0.000 0.581 211 K N 0.130 120.545 120.400 0.025 0.000 2.126 211 K HA 0.373 4.718 4.320 0.042 0.000 0.257 211 K C 1.261 177.868 176.600 0.012 0.000 1.007 211 K CA 0.345 56.644 56.287 0.019 0.000 0.928 211 K CB 0.413 32.918 32.500 0.010 0.000 1.013 211 K HN 0.731 nan 8.250 nan 0.000 0.473 212 K N 0.032 120.434 120.400 0.004 0.000 2.288 212 K HA -0.036 4.309 4.320 0.042 0.000 0.201 212 K C -0.229 176.367 176.600 -0.005 0.000 1.048 212 K CA 0.585 56.870 56.287 -0.004 0.000 0.956 212 K CB 0.161 32.641 32.500 -0.034 0.000 0.746 212 K HN 0.614 nan 8.250 nan 0.000 0.461 213 E N 2.171 122.367 120.200 -0.007 0.000 2.414 213 E HA 0.060 4.435 4.350 0.042 0.000 0.263 213 E C 0.230 176.839 176.600 0.016 0.000 1.000 213 E CA 0.091 56.488 56.400 -0.004 0.000 0.914 213 E CB 0.557 30.253 29.700 -0.007 0.000 0.948 213 E HN 0.398 nan 8.360 nan 0.000 0.444 214 I N -2.140 118.446 120.570 0.027 0.000 3.170 214 I HA 0.885 5.080 4.170 0.042 0.000 0.312 214 I C -0.548 175.599 176.117 0.050 0.000 1.085 214 I CA -1.298 60.036 61.300 0.055 0.000 0.999 214 I CB 1.733 39.799 38.000 0.110 0.000 1.233 214 I HN 0.386 nan 8.210 nan 0.000 0.467 215 R N 1.177 121.715 120.500 0.063 0.000 2.574 215 R HA 0.627 4.992 4.340 0.042 0.000 0.288 215 R C -0.454 175.891 176.300 0.074 0.000 1.004 215 R CA -0.246 55.886 56.100 0.053 0.000 0.895 215 R CB 0.563 30.884 30.300 0.035 0.000 1.191 215 R HN 0.886 nan 8.270 nan 0.000 0.444 216 T N 1.345 115.943 114.554 0.072 0.000 2.780 216 T HA 0.568 4.943 4.350 0.042 0.000 0.294 216 T C 0.725 175.457 174.700 0.054 0.000 0.949 216 T CA -0.775 61.376 62.100 0.084 0.000 1.074 216 T CB 0.485 69.401 68.868 0.080 0.000 0.910 216 T HN 0.525 nan 8.240 nan 0.000 0.501 217 M N 2.601 122.238 119.600 0.062 0.000 2.114 217 M HA 0.321 4.826 4.480 0.042 0.000 0.293 217 M C 1.559 177.878 176.300 0.032 0.000 1.201 217 M CA -0.757 54.573 55.300 0.050 0.000 1.107 217 M CB 0.217 32.855 32.600 0.065 0.000 1.405 217 M HN 0.557 nan 8.290 nan 0.000 0.486 218 K N 1.384 121.801 120.400 0.027 0.000 2.032 218 K HA -0.176 4.168 4.320 0.042 0.000 0.209 218 K C 1.213 177.819 176.600 0.009 0.000 1.048 218 K CA 1.985 58.279 56.287 0.012 0.000 0.927 218 K CB -0.919 31.589 32.500 0.014 0.000 0.712 218 K HN 0.772 nan 8.250 nan 0.000 0.441 219 D N -0.526 119.902 120.400 0.048 0.000 2.393 219 D HA -0.120 4.545 4.640 0.042 0.000 0.220 219 D C 1.125 177.434 176.300 0.015 0.000 0.974 219 D CA 1.285 55.339 54.000 0.089 0.000 0.931 219 D CB -0.420 40.486 40.800 0.178 0.000 0.889 219 D HN 0.336 nan 8.370 nan 0.000 0.512 220 G N -1.525 107.228 108.800 -0.078 0.000 2.184 220 G HA2 -0.328 3.657 3.960 0.042 0.000 0.264 220 G HA3 -0.328 3.657 3.960 0.042 0.000 0.264 220 G C 0.574 175.225 174.900 -0.415 0.000 0.975 220 G CA 0.489 45.410 45.100 -0.299 0.000 0.642 220 G HN 0.468 nan 8.290 nan 0.000 0.536 221 W N -0.549 120.805 121.300 0.090 0.000 4.168 221 W HA 0.301 4.985 4.660 0.041 0.000 0.211 221 W C 1.218 177.775 176.519 0.062 0.000 1.002 221 W CA 0.411 57.824 57.345 0.113 0.000 1.903 221 W CB -0.123 29.478 29.460 0.236 0.000 0.828 221 W HN 0.143 nan 8.180 nan 0.000 0.876 222 T N 3.003 117.767 114.554 0.349 0.000 2.871 222 T HA 0.234 4.609 4.350 0.042 0.000 0.296 222 T C -0.093 174.678 174.700 0.119 0.000 0.998 222 T CA 0.307 62.522 62.100 0.192 0.000 1.162 222 T CB 0.802 69.763 68.868 0.155 0.000 0.947 222 T HN -0.316 nan 8.240 nan 0.000 0.536 223 V N 4.745 124.698 119.914 0.065 0.000 2.513 223 V HA 0.552 4.697 4.120 0.042 0.000 0.299 223 V C 0.023 176.152 176.094 0.058 0.000 1.035 223 V CA -0.761 61.580 62.300 0.068 0.000 0.889 223 V CB 1.881 33.727 31.823 0.038 0.000 0.988 223 V HN 0.813 nan 8.190 nan 0.000 0.440 224 K N 1.127 121.568 120.400 0.068 0.000 2.480 224 K HA 0.625 4.970 4.320 0.042 0.000 0.258 224 K C -0.570 176.058 176.600 0.048 0.000 0.990 224 K CA -0.880 55.436 56.287 0.048 0.000 0.857 224 K CB 1.924 34.446 32.500 0.036 0.000 1.384 224 K HN 0.722 nan 8.250 nan 0.000 0.446 225 T N -1.436 113.136 114.554 0.030 0.000 2.884 225 T HA 0.122 4.497 4.350 0.042 0.000 0.298 225 T C 0.938 175.651 174.700 0.020 0.000 0.998 225 T CA -0.512 61.602 62.100 0.023 0.000 1.124 225 T CB 1.262 70.134 68.868 0.007 0.000 0.931 225 T HN 0.668 nan 8.240 nan 0.000 0.531 226 K N 1.288 121.699 120.400 0.019 0.000 2.097 226 K HA -0.149 4.196 4.320 0.042 0.000 0.206 226 K C 1.377 177.983 176.600 0.010 0.000 1.049 226 K CA 1.772 58.068 56.287 0.015 0.000 0.933 226 K CB -0.104 32.402 32.500 0.011 0.000 0.717 226 K HN 0.858 nan 8.250 nan 0.000 0.442 227 D N -1.216 119.189 120.400 0.009 0.000 2.339 227 D HA -0.050 4.615 4.640 0.042 0.000 0.217 227 D C 0.370 176.674 176.300 0.006 0.000 1.050 227 D CA 0.004 54.009 54.000 0.007 0.000 0.856 227 D CB 0.446 41.251 40.800 0.008 0.000 0.922 227 D HN -0.015 nan 8.370 nan 0.000 0.518 228 R N -0.783 119.720 120.500 0.005 0.000 3.919 228 R HA -0.181 4.183 4.340 0.042 0.000 0.412 228 R C 0.293 176.591 176.300 -0.003 0.000 1.102 228 R CA 0.812 56.913 56.100 0.003 0.000 1.082 228 R CB -3.026 27.276 30.300 0.005 0.000 1.671 228 R HN 0.732 nan 8.270 nan 0.000 0.540 229 S N -0.260 115.435 115.700 -0.007 0.000 2.624 229 S HA 0.674 5.169 4.470 0.042 0.000 0.263 229 S C 0.975 175.553 174.600 -0.038 0.000 1.287 229 S CA -0.646 57.542 58.200 -0.019 0.000 0.990 229 S CB 0.913 64.101 63.200 -0.021 0.000 0.950 229 S HN 0.455 nan 8.310 nan 0.000 0.561 230 L N 1.268 122.455 121.223 -0.062 0.000 2.467 230 L HA 0.436 4.801 4.340 0.042 0.000 0.270 230 L C 0.664 177.467 176.870 -0.112 0.000 1.205 230 L CA -0.151 54.640 54.840 -0.080 0.000 0.828 230 L CB 0.824 42.826 42.059 -0.096 0.000 1.101 230 L HN 0.735 nan 8.230 nan 0.000 0.479 231 S N 0.637 116.280 115.700 -0.095 0.000 2.547 231 S HA 0.844 5.338 4.470 0.042 0.000 0.281 231 S C -1.028 173.510 174.600 -0.103 0.000 1.118 231 S CA -0.438 57.705 58.200 -0.096 0.000 0.947 231 S CB 1.658 64.830 63.200 -0.047 0.000 1.053 231 S HN 0.720 nan 8.310 nan 0.000 0.482 232 A N 3.173 125.924 122.820 -0.114 0.000 2.435 232 A HA 0.862 5.207 4.320 0.042 0.000 0.304 232 A C -0.989 176.539 177.584 -0.093 0.000 1.064 232 A CA -0.594 51.373 52.037 -0.117 0.000 0.727 232 A CB 1.884 20.818 19.000 -0.111 0.000 1.284 232 A HN 0.755 nan 8.150 nan 0.000 0.415 233 Q N 0.544 120.242 119.800 -0.169 0.000 2.377 233 Q HA 0.645 5.010 4.340 0.042 0.000 0.279 233 Q C -2.361 173.457 176.000 -0.302 0.000 1.049 233 Q CA -0.462 55.260 55.803 -0.135 0.000 0.825 233 Q CB 2.052 30.732 28.738 -0.096 0.000 1.401 233 Q HN 0.734 nan 8.270 nan 0.000 0.404 234 Y N 0.568 120.795 120.300 -0.121 0.000 2.492 234 Y HA 0.380 4.936 4.550 0.010 0.000 0.346 234 Y C -0.663 175.140 175.900 -0.162 0.000 0.997 234 Y CA -0.575 57.428 58.100 -0.163 0.000 1.025 234 Y CB 2.288 40.626 38.460 -0.203 0.000 1.263 234 Y HN 0.668 nan 8.280 nan 0.000 0.454 235 E N 2.035 122.209 120.200 -0.043 0.000 2.383 235 E HA 0.544 4.918 4.350 0.042 0.000 0.275 235 E C -1.894 174.616 176.600 -0.149 0.000 0.918 235 E CA -0.903 55.471 56.400 -0.043 0.000 0.764 235 E CB 2.357 32.070 29.700 0.022 0.000 1.252 235 E HN 0.610 nan 8.360 nan 0.000 0.449 236 H N 0.564 119.701 119.070 0.111 0.000 2.851 236 H HA 0.416 4.999 4.556 0.044 0.000 0.372 236 H C -0.989 174.374 175.328 0.058 0.000 1.158 236 H CA -0.622 55.477 56.048 0.086 0.000 1.159 236 H CB 2.500 32.313 29.762 0.085 0.000 1.757 236 H HN 0.514 nan 8.280 nan 0.000 0.546 237 T N 3.826 118.497 114.554 0.195 0.000 2.794 237 T HA 0.526 4.901 4.350 0.042 0.000 0.280 237 T C 0.328 175.023 174.700 -0.008 0.000 0.987 237 T CA -0.513 61.630 62.100 0.073 0.000 0.993 237 T CB 0.217 69.122 68.868 0.061 0.000 0.939 237 T HN 0.464 nan 8.240 nan 0.000 0.449 238 I N 0.733 121.229 120.570 -0.123 0.000 3.174 238 I HA 0.900 5.094 4.170 0.042 0.000 0.313 238 I C -0.946 174.988 176.117 -0.304 0.000 1.155 238 I CA -1.357 59.820 61.300 -0.205 0.000 0.977 238 I CB 1.760 39.611 38.000 -0.247 0.000 1.248 238 I HN 0.378 nan 8.210 nan 0.000 0.453 239 V N 3.516 123.284 119.914 -0.243 0.000 2.628 239 V HA 0.623 4.768 4.120 0.042 0.000 0.306 239 V C -0.628 175.336 176.094 -0.216 0.000 1.045 239 V CA -0.757 61.407 62.300 -0.227 0.000 0.905 239 V CB 2.096 33.837 31.823 -0.137 0.000 0.997 239 V HN 0.683 nan 8.190 nan 0.000 0.436 240 V N 6.647 126.441 119.914 -0.199 0.000 2.455 240 V HA 0.342 4.487 4.120 0.042 0.000 0.273 240 V C 0.899 176.952 176.094 -0.068 0.000 1.045 240 V CA 0.533 62.763 62.300 -0.116 0.000 0.976 240 V CB 1.092 32.887 31.823 -0.046 0.000 0.993 240 V HN 1.118 nan 8.190 nan 0.000 0.475 241 T N 0.599 115.122 114.554 -0.053 0.000 2.888 241 T HA 0.242 4.617 4.350 0.042 0.000 0.283 241 T C 0.806 175.491 174.700 -0.024 0.000 1.013 241 T CA -0.521 61.557 62.100 -0.037 0.000 0.938 241 T CB 0.931 69.782 68.868 -0.028 0.000 1.298 241 T HN 0.478 nan 8.240 nan 0.000 0.580 242 D N 0.486 120.875 120.400 -0.018 0.000 2.219 242 D HA -0.046 4.619 4.640 0.042 0.000 0.205 242 D C 1.457 177.752 176.300 -0.009 0.000 0.970 242 D CA 1.171 55.164 54.000 -0.012 0.000 0.851 242 D CB -0.079 40.715 40.800 -0.009 0.000 0.943 242 D HN 0.794 nan 8.370 nan 0.000 0.488 243 N N -1.491 117.210 118.700 0.002 0.000 2.184 243 N HA 0.216 4.981 4.740 0.042 0.000 0.234 243 N C 0.848 176.402 175.510 0.074 0.000 1.282 243 N CA 0.042 53.107 53.050 0.025 0.000 0.877 243 N CB 1.942 40.455 38.487 0.043 0.000 1.184 243 N HN 0.125 nan 8.380 nan 0.000 0.510 244 G N 0.852 109.675 108.800 0.038 0.000 2.600 244 G HA2 0.294 4.279 3.960 0.042 0.000 0.072 244 G HA3 0.294 4.279 3.960 0.042 0.000 0.072 244 G C -1.630 173.285 174.900 0.024 0.000 1.051 244 G CA 0.197 45.359 45.100 0.104 0.000 1.230 244 G HN 0.613 nan 8.290 nan 0.000 0.547 245 C N -0.910 118.404 119.300 0.023 0.000 3.288 245 C HA 0.877 5.362 4.460 0.042 0.000 0.318 245 C C -1.019 173.932 174.990 -0.065 0.000 1.356 245 C CA -0.583 58.409 59.018 -0.043 0.000 1.359 245 C CB 1.292 28.994 27.740 -0.064 0.000 1.688 245 C HN 1.096 nan 8.230 nan 0.000 0.467 246 E N 1.026 121.168 120.200 -0.097 0.000 2.210 246 E HA 0.656 5.031 4.350 0.042 0.000 0.266 246 E C -1.327 175.194 176.600 -0.132 0.000 0.883 246 E CA -0.665 55.672 56.400 -0.105 0.000 0.761 246 E CB 1.423 31.068 29.700 -0.091 0.000 1.156 246 E HN 0.714 nan 8.360 nan 0.000 0.412 247 I N 6.455 126.931 120.570 -0.157 0.000 2.291 247 I HA 0.071 4.266 4.170 0.042 0.000 0.292 247 I C 1.193 177.208 176.117 -0.171 0.000 1.064 247 I CA -0.213 60.965 61.300 -0.204 0.000 1.269 247 I CB 0.773 38.569 38.000 -0.340 0.000 1.418 247 I HN 0.645 nan 8.210 nan 0.000 0.485 248 L N 4.353 125.508 121.223 -0.114 0.000 2.291 248 L HA -0.072 4.293 4.340 0.042 0.000 0.214 248 L C 1.667 178.518 176.870 -0.032 0.000 1.120 248 L CA 1.014 55.814 54.840 -0.066 0.000 0.799 248 L CB -0.635 41.398 42.059 -0.043 0.000 0.925 248 L HN 0.721 nan 8.230 nan 0.000 0.446 249 T N -2.569 111.976 114.554 -0.016 0.000 3.248 249 T HA 0.273 4.648 4.350 0.042 0.000 0.271 249 T C 0.160 174.899 174.700 0.065 0.000 1.005 249 T CA -0.417 61.737 62.100 0.090 0.000 0.902 249 T CB -0.188 68.832 68.868 0.254 0.000 1.102 249 T HN -0.066 nan 8.240 nan 0.000 0.548 250 L N 2.624 123.775 121.223 -0.119 0.000 2.525 250 L HA 0.270 4.635 4.340 0.042 0.000 0.278 250 L C 0.382 177.274 176.870 0.038 0.000 1.218 250 L CA 0.513 55.282 54.840 -0.117 0.000 0.878 250 L CB 0.310 42.267 42.059 -0.169 0.000 1.127 250 L HN 0.242 nan 8.230 nan 0.000 0.492 251 R N 1.949 122.512 120.500 0.104 0.000 2.787 251 R HA 0.244 4.609 4.340 0.042 0.000 0.271 251 R C 1.172 177.514 176.300 0.070 0.000 0.993 251 R CA -0.241 55.922 56.100 0.105 0.000 0.993 251 R CB 1.521 31.904 30.300 0.138 0.000 1.155 251 R HN 0.615 nan 8.270 nan 0.000 0.486 252 K N 0.055 120.490 120.400 0.059 0.000 2.089 252 K HA -0.221 4.124 4.320 0.042 0.000 0.210 252 K C 1.054 177.681 176.600 0.045 0.000 1.048 252 K CA 2.290 58.602 56.287 0.042 0.000 0.926 252 K CB -1.108 31.417 32.500 0.041 0.000 0.714 252 K HN 0.917 nan 8.250 nan 0.000 0.448 253 D N 0.062 120.497 120.400 0.059 0.000 2.371 253 D HA -0.037 4.627 4.640 0.042 0.000 0.221 253 D C 0.313 176.661 176.300 0.080 0.000 0.986 253 D CA 0.296 54.330 54.000 0.057 0.000 0.899 253 D CB -0.277 40.551 40.800 0.047 0.000 0.902 253 D HN 0.439 nan 8.370 nan 0.000 0.530 254 D N 0.143 120.607 120.400 0.107 0.000 2.357 254 D HA 0.062 4.727 4.640 0.042 0.000 0.242 254 D C 0.459 176.815 176.300 0.095 0.000 1.153 254 D CA 0.694 54.796 54.000 0.169 0.000 0.918 254 D CB 1.348 42.248 40.800 0.167 0.000 1.181 254 D HN 0.259 nan 8.370 nan 0.000 0.435 255 T N -0.689 113.940 114.554 0.126 0.000 3.483 255 T HA 0.456 4.831 4.350 0.042 0.000 0.258 255 T C 0.122 174.765 174.700 -0.094 0.000 1.013 255 T CA -0.570 61.556 62.100 0.043 0.000 1.078 255 T CB -0.336 68.594 68.868 0.103 0.000 1.111 255 T HN 0.301 nan 8.240 nan 0.000 0.538 256 I N 1.629 122.040 120.570 -0.266 0.000 2.722 256 I HA 0.532 4.727 4.170 0.042 0.000 0.295 256 I C -2.702 173.242 176.117 -0.289 0.000 1.161 256 I CA -2.876 58.149 61.300 -0.458 0.000 1.032 256 I CB 2.936 40.315 38.000 -1.035 0.000 1.244 256 I HN 0.006 nan 8.210 nan 0.000 0.421 257 P HA 0.225 nan 4.420 nan 0.000 0.280 257 P C 0.153 177.347 177.300 -0.178 0.000 1.244 257 P CA -0.266 62.733 63.100 -0.168 0.000 0.784 257 P CB 1.389 33.007 31.700 -0.138 0.000 0.913 258 A N 3.935 126.665 122.820 -0.149 0.000 1.986 258 A HA -0.095 4.250 4.320 0.042 0.000 0.220 258 A C 0.999 178.504 177.584 -0.132 0.000 1.171 258 A CA 1.374 53.320 52.037 -0.151 0.000 0.640 258 A CB -0.709 18.222 19.000 -0.115 0.000 0.811 258 A HN 0.489 nan 8.150 nan 0.000 0.451 259 I N 0.025 120.529 120.570 -0.110 0.000 2.355 259 I HA 0.437 4.632 4.170 0.042 0.000 0.288 259 I C -0.634 175.431 176.117 -0.087 0.000 0.999 259 I CA -1.574 59.673 61.300 -0.088 0.000 1.163 259 I CB 0.953 38.912 38.000 -0.068 0.000 1.316 259 I HN 0.078 nan 8.210 nan 0.000 0.454 260 I N 5.029 125.558 120.570 -0.068 0.000 2.382 260 I HA 0.423 4.617 4.170 0.042 0.000 0.286 260 I C 0.110 176.230 176.117 0.004 0.000 1.002 260 I CA -0.085 61.175 61.300 -0.066 0.000 1.135 260 I CB 1.500 39.461 38.000 -0.065 0.000 1.288 260 I HN 0.431 nan 8.210 nan 0.000 0.448 261 S N 4.241 119.914 115.700 -0.045 0.000 2.566 261 S HA 0.545 5.040 4.470 0.042 0.000 0.298 261 S C -0.795 173.771 174.600 -0.057 0.000 1.083 261 S CA -0.709 57.519 58.200 0.046 0.000 0.978 261 S CB 1.411 64.616 63.200 0.009 0.000 1.073 261 S HN 0.477 nan 8.310 nan 0.000 0.491 262 H N 1.535 120.590 119.070 -0.025 0.000 2.481 262 H HA 0.207 4.788 4.556 0.041 0.000 0.333 262 H C -0.028 175.290 175.328 -0.016 0.000 1.066 262 H CA -0.772 55.264 56.048 -0.019 0.000 1.209 262 H CB 1.303 31.057 29.762 -0.014 0.000 1.445 262 H HN 0.560 nan 8.280 nan 0.000 0.488 263 D N 1.824 122.256 120.400 0.054 0.000 2.192 263 D HA -0.268 4.397 4.640 0.042 0.000 0.189 263 D C 1.976 178.299 176.300 0.038 0.000 1.007 263 D CA 1.690 55.707 54.000 0.028 0.000 0.859 263 D CB -0.012 40.793 40.800 0.009 0.000 0.936 263 D HN 0.772 nan 8.370 nan 0.000 0.447 264 E N 0.610 120.842 120.200 0.053 0.000 2.333 264 E HA -0.168 4.207 4.350 0.042 0.000 0.198 264 E C 1.769 178.388 176.600 0.033 0.000 1.007 264 E CA 0.717 57.140 56.400 0.039 0.000 0.845 264 E CB -0.191 29.534 29.700 0.041 0.000 0.766 264 E HN 0.369 nan 8.360 nan 0.000 0.507 265 L N 1.258 122.509 121.223 0.047 0.000 2.672 265 L HA 0.175 4.540 4.340 0.042 0.000 0.236 265 L C 1.115 177.998 176.870 0.023 0.000 1.092 265 L CA -0.130 54.727 54.840 0.029 0.000 0.887 265 L CB 0.928 43.002 42.059 0.025 0.000 1.168 265 L HN -0.017 nan 8.230 nan 0.000 0.502 266 V N -1.349 118.581 119.914 0.027 0.000 2.963 266 V HA 0.272 4.417 4.120 0.042 0.000 0.306 266 V C -2.121 173.977 176.094 0.007 0.000 1.077 266 V CA -1.618 60.691 62.300 0.015 0.000 1.124 266 V CB -0.440 31.390 31.823 0.011 0.000 0.987 266 V HN -0.015 nan 8.190 nan 0.000 0.487 267 P HA 0.417 nan 4.420 nan 0.000 0.268 267 P C -0.778 176.522 177.300 -0.001 0.000 1.205 267 P CA 0.046 63.145 63.100 -0.000 0.000 0.771 267 P CB 0.347 32.046 31.700 -0.003 0.000 0.858 268 R N 0.493 120.993 120.500 -0.000 0.000 2.734 268 R HA 0.735 5.100 4.340 0.042 0.000 0.271 268 R C -0.081 176.219 176.300 -0.001 0.000 1.021 268 R CA -1.162 54.938 56.100 -0.001 0.000 0.893 268 R CB 0.133 30.433 30.300 0.001 0.000 1.244 268 R HN 0.378 nan 8.270 nan 0.000 0.464 269 G N -0.043 108.756 108.800 -0.002 0.000 2.562 269 G HA2 0.067 4.052 3.960 0.042 0.000 0.233 269 G HA3 0.067 4.052 3.960 0.042 0.000 0.233 269 G C 0.909 175.808 174.900 -0.001 0.000 1.266 269 G CA -0.039 45.060 45.100 -0.002 0.000 0.852 269 G HN 0.812 nan 8.290 nan 0.000 0.581 270 S N 0.967 116.667 115.700 -0.001 0.000 2.400 270 S HA -0.140 4.355 4.470 0.042 0.000 0.232 270 S C 1.883 176.483 174.600 -0.000 0.000 1.025 270 S CA 1.289 59.489 58.200 -0.000 0.000 0.993 270 S CB -0.130 63.070 63.200 -0.001 0.000 0.808 270 S HN 0.292 nan 8.310 nan 0.000 0.478 271 L N 1.010 122.233 121.223 -0.000 0.000 2.640 271 L HA 0.506 4.871 4.340 0.042 0.000 0.230 271 L C 0.927 177.797 176.870 -0.000 0.000 1.123 271 L CA 0.146 54.986 54.840 -0.000 0.000 0.900 271 L CB -0.325 41.734 42.059 -0.000 0.000 1.146 271 L HN 0.429 nan 8.230 nan 0.000 0.484 272 E N 0.000 120.200 120.200 -0.000 0.000 2.725 272 E HA 0.000 4.375 4.350 0.042 0.000 0.291 272 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 272 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 272 E HN 0.000 nan 8.360 nan 0.000 0.440