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 1c22_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 HD 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 0.000 177.607 177.584 0.038 0.000 1.274 2 A CA 0.000 52.054 52.037 0.028 0.000 0.836 2 A CB 0.000 19.018 19.000 0.031 0.000 0.831 3 I N 2.619 123.210 120.570 0.035 0.000 2.337 3 I HA 0.239 4.424 4.170 0.025 0.000 0.291 3 I C 1.135 177.287 176.117 0.058 0.000 1.046 3 I CA -0.109 61.220 61.300 0.047 0.000 1.324 3 I CB 1.609 39.630 38.000 0.036 0.000 1.409 3 I HN 0.654 nan 8.210 nan 0.000 0.494 4 S N 8.068 123.812 115.700 0.074 0.000 2.545 4 S HA 0.438 4.923 4.470 0.025 0.000 0.275 4 S C -0.362 174.291 174.600 0.090 0.000 1.299 4 S CA -0.744 57.504 58.200 0.080 0.000 1.048 4 S CB 0.839 64.093 63.200 0.091 0.000 0.938 4 S HN 0.374 nan 8.310 nan 0.000 0.496 5 I N 2.827 123.445 120.570 0.079 0.000 2.339 5 I HA 0.402 4.587 4.170 0.025 0.000 0.290 5 I C 0.129 176.294 176.117 0.081 0.000 0.994 5 I CA -0.763 60.583 61.300 0.077 0.000 1.191 5 I CB 1.218 39.254 38.000 0.059 0.000 1.343 5 I HN 0.653 nan 8.210 nan 0.000 0.458 6 K N 3.848 124.299 120.400 0.084 0.000 2.237 6 K HA 0.317 4.652 4.320 0.025 0.000 0.270 6 K C 0.588 177.218 176.600 0.050 0.000 1.015 6 K CA -0.243 56.095 56.287 0.084 0.000 0.949 6 K CB 0.666 33.215 32.500 0.082 0.000 0.976 6 K HN 0.757 nan 8.250 nan 0.000 0.472 7 T N -0.587 113.995 114.554 0.046 0.000 2.824 7 T HA 0.261 4.627 4.350 0.025 0.000 0.277 7 T C -1.733 172.961 174.700 -0.009 0.000 0.975 7 T CA -1.701 60.413 62.100 0.022 0.000 0.966 7 T CB 0.810 69.695 68.868 0.028 0.000 1.054 7 T HN 0.248 nan 8.240 nan 0.000 0.533 8 P HA -0.017 nan 4.420 nan 0.000 0.218 8 P C 1.135 178.399 177.300 -0.060 0.000 1.149 8 P CA 0.991 64.071 63.100 -0.034 0.000 0.817 8 P CB 0.030 31.716 31.700 -0.023 0.000 0.785 9 E N -0.456 119.713 120.200 -0.053 0.000 2.072 9 E HA -0.144 4.222 4.350 0.025 0.000 0.191 9 E C 1.755 178.254 176.600 -0.169 0.000 0.985 9 E CA 1.056 57.409 56.400 -0.079 0.000 0.801 9 E CB -0.960 28.719 29.700 -0.036 0.000 0.750 9 E HN 0.228 nan 8.360 nan 0.000 0.452 10 D N 0.262 120.569 120.400 -0.155 0.000 2.123 10 D HA -0.130 4.525 4.640 0.025 0.000 0.196 10 D C 1.935 177.982 176.300 -0.422 0.000 0.992 10 D CA 0.853 54.654 54.000 -0.333 0.000 0.833 10 D CB -0.201 40.581 40.800 -0.030 0.000 0.954 10 D HN 0.187 nan 8.370 nan 0.000 0.455 11 I N 0.921 121.371 120.570 -0.200 0.000 2.286 11 I HA -0.214 3.971 4.170 0.025 0.000 0.248 11 I C 2.359 178.367 176.117 -0.183 0.000 1.115 11 I CA 0.885 62.091 61.300 -0.156 0.000 1.392 11 I CB -0.050 37.901 38.000 -0.083 0.000 1.065 11 I HN -0.114 nan 8.210 nan 0.000 0.418 12 E N 1.276 121.364 120.200 -0.185 0.000 2.077 12 E HA -0.204 4.161 4.350 0.025 0.000 0.193 12 E C 2.114 178.597 176.600 -0.195 0.000 0.989 12 E CA 1.339 57.645 56.400 -0.156 0.000 0.800 12 E CB -0.072 29.555 29.700 -0.122 0.000 0.746 12 E HN 0.433 nan 8.360 nan 0.000 0.452 13 K N -0.284 119.911 120.400 -0.341 0.000 2.148 13 K HA 0.005 4.340 4.320 0.025 0.000 0.204 13 K C 2.186 178.619 176.600 -0.278 0.000 1.050 13 K CA 0.932 56.997 56.287 -0.369 0.000 0.942 13 K CB -0.072 32.028 32.500 -0.667 0.000 0.724 13 K HN 0.177 nan 8.250 nan 0.000 0.446 14 M N 0.108 119.524 119.600 -0.306 0.000 2.175 14 M HA -0.096 4.399 4.480 0.025 0.000 0.264 14 M C 2.023 178.294 176.300 -0.049 0.000 1.063 14 M CA 1.386 56.628 55.300 -0.096 0.000 1.119 14 M CB -0.485 32.084 32.600 -0.053 0.000 1.377 14 M HN 0.094 nan 8.290 nan 0.000 0.415 15 R N 0.166 120.620 120.500 -0.078 0.000 2.081 15 R HA -0.097 4.259 4.340 0.025 0.000 0.235 15 R C 2.275 178.556 176.300 -0.030 0.000 1.131 15 R CA 1.185 57.254 56.100 -0.051 0.000 0.960 15 R CB -0.427 29.837 30.300 -0.061 0.000 0.856 15 R HN 0.212 nan 8.270 nan 0.000 0.436 16 V N 0.629 120.521 119.914 -0.038 0.000 2.307 16 V HA -0.213 3.922 4.120 0.025 0.000 0.245 16 V C 2.397 178.495 176.094 0.007 0.000 1.045 16 V CA 1.950 64.241 62.300 -0.015 0.000 1.024 16 V CB -0.630 31.180 31.823 -0.020 0.000 0.651 16 V HN 0.408 nan 8.190 nan 0.000 0.449 17 A N 0.420 123.249 122.820 0.015 0.000 1.933 17 A HA -0.099 4.236 4.320 0.025 0.000 0.218 17 A C 2.378 179.984 177.584 0.037 0.000 1.175 17 A CA 1.958 54.014 52.037 0.033 0.000 0.628 17 A CB -1.145 17.895 19.000 0.066 0.000 0.814 17 A HN 0.541 nan 8.150 nan 0.000 0.444 18 G N -0.669 108.153 108.800 0.035 0.000 2.408 18 G HA2 -0.209 3.766 3.960 0.025 0.000 0.217 18 G HA3 -0.209 3.766 3.960 0.025 0.000 0.217 18 G C 1.698 176.628 174.900 0.049 0.000 1.150 18 G CA 1.141 46.268 45.100 0.045 0.000 0.776 18 G HN 0.501 nan 8.290 nan 0.000 0.542 19 R N 0.414 120.935 120.500 0.035 0.000 2.075 19 R HA 0.147 4.502 4.340 0.025 0.000 0.232 19 R C 2.538 178.876 176.300 0.063 0.000 1.126 19 R CA 0.939 57.064 56.100 0.042 0.000 0.963 19 R CB -0.773 29.543 30.300 0.027 0.000 0.858 19 R HN 0.395 nan 8.270 nan 0.000 0.435 20 L N -0.284 120.974 121.223 0.058 0.000 2.012 20 L HA -0.138 4.218 4.340 0.025 0.000 0.210 20 L C 2.472 179.397 176.870 0.091 0.000 1.073 20 L CA 1.544 56.428 54.840 0.075 0.000 0.748 20 L CB -0.767 41.319 42.059 0.046 0.000 0.891 20 L HN 0.322 nan 8.230 nan 0.000 0.431 21 A N 0.047 122.910 122.820 0.070 0.000 1.902 21 A HA -0.189 4.147 4.320 0.025 0.000 0.217 21 A C 2.533 180.171 177.584 0.090 0.000 1.181 21 A CA 1.832 53.912 52.037 0.073 0.000 0.623 21 A CB -0.738 18.299 19.000 0.062 0.000 0.818 21 A HN 0.419 nan 8.150 nan 0.000 0.443 22 A N -0.438 122.440 122.820 0.097 0.000 1.933 22 A HA -0.198 4.137 4.320 0.025 0.000 0.218 22 A C 2.028 179.671 177.584 0.098 0.000 1.175 22 A CA 1.831 53.933 52.037 0.108 0.000 0.628 22 A CB -0.552 18.514 19.000 0.110 0.000 0.814 22 A HN 0.687 nan 8.150 nan 0.000 0.444 23 E N -0.140 120.120 120.200 0.101 0.000 2.153 23 E HA -0.123 4.243 4.350 0.025 0.000 0.194 23 E C 1.761 178.396 176.600 0.057 0.000 0.988 23 E CA 1.239 57.701 56.400 0.102 0.000 0.811 23 E CB -0.116 29.679 29.700 0.158 0.000 0.746 23 E HN 0.345 nan 8.360 nan 0.000 0.466 24 V N 1.286 121.248 119.914 0.079 0.000 2.343 24 V HA -0.266 3.870 4.120 0.025 0.000 0.247 24 V C 2.384 178.476 176.094 -0.003 0.000 1.051 24 V CA 1.423 63.724 62.300 0.002 0.000 1.036 24 V CB -0.392 31.477 31.823 0.077 0.000 0.654 24 V HN 0.368 nan 8.190 nan 0.000 0.451 25 L N -0.501 120.769 121.223 0.079 0.000 2.093 25 L HA -0.156 4.199 4.340 0.025 0.000 0.208 25 L C 2.542 179.520 176.870 0.180 0.000 1.085 25 L CA 1.521 56.464 54.840 0.172 0.000 0.755 25 L CB -0.568 41.591 42.059 0.166 0.000 0.904 25 L HN 0.397 nan 8.230 nan 0.000 0.435 26 E N -0.311 119.947 120.200 0.098 0.000 2.072 26 E HA -0.231 4.134 4.350 0.025 0.000 0.191 26 E C 2.209 178.833 176.600 0.040 0.000 0.985 26 E CA 0.969 57.420 56.400 0.084 0.000 0.801 26 E CB -0.105 29.631 29.700 0.059 0.000 0.750 26 E HN 0.327 nan 8.360 nan 0.000 0.452 27 M N 0.929 120.499 119.600 -0.049 0.000 2.159 27 M HA -0.127 4.368 4.480 0.025 0.000 0.263 27 M C 2.113 178.402 176.300 -0.019 0.000 1.063 27 M CA 1.296 56.516 55.300 -0.134 0.000 1.110 27 M CB -0.205 32.099 32.600 -0.493 0.000 1.374 27 M HN 0.134 nan 8.290 nan 0.000 0.411 28 I N 1.105 121.673 120.570 -0.003 0.000 2.676 28 I HA -0.166 4.019 4.170 0.025 0.000 0.259 28 I C 2.144 178.278 176.117 0.028 0.000 1.194 28 I CA 1.041 62.376 61.300 0.058 0.000 1.473 28 I CB -0.537 37.407 38.000 -0.093 0.000 1.096 28 I HN 0.445 nan 8.210 nan 0.000 0.443 29 E N 1.274 121.489 120.200 0.026 0.000 2.086 29 E HA -0.259 4.106 4.350 0.025 0.000 0.205 29 E C -0.679 175.892 176.600 -0.049 0.000 1.027 29 E CA 2.209 58.636 56.400 0.044 0.000 0.830 29 E CB -0.930 28.905 29.700 0.224 0.000 0.751 29 E HN 0.347 nan 8.360 nan 0.000 0.456 30 P HA -0.149 nan 4.420 nan 0.000 0.225 30 P C 0.362 177.488 177.300 -0.290 0.000 1.148 30 P CA 1.323 64.278 63.100 -0.242 0.000 0.779 30 P CB -0.234 31.232 31.700 -0.390 0.000 0.780 31 Y N -1.048 119.184 120.300 -0.113 0.000 2.523 31 Y HA 0.049 4.614 4.550 0.025 0.000 0.279 31 Y C 1.170 176.988 175.900 -0.137 0.000 1.139 31 Y CA -0.184 57.847 58.100 -0.115 0.000 1.296 31 Y CB -0.181 38.203 38.460 -0.128 0.000 1.045 31 Y HN -0.323 nan 8.280 nan 0.000 0.538 32 V N 4.247 124.132 119.914 -0.048 0.000 2.326 32 V HA 0.102 4.238 4.120 0.025 0.000 0.249 32 V C -0.080 175.985 176.094 -0.048 0.000 1.114 32 V CA -0.160 62.072 62.300 -0.113 0.000 1.028 32 V CB -1.066 30.581 31.823 -0.293 0.000 1.170 32 V HN 0.219 nan 8.190 nan 0.000 0.494 33 K N 4.183 124.569 120.400 -0.024 0.000 2.522 33 K HA 0.683 5.018 4.320 0.025 0.000 0.275 33 K C -3.314 173.282 176.600 -0.006 0.000 1.006 33 K CA -2.360 53.921 56.287 -0.010 0.000 0.890 33 K CB 1.596 34.090 32.500 -0.010 0.000 1.475 33 K HN 0.051 nan 8.250 nan 0.000 0.441 34 P HA 0.008 nan 4.420 nan 0.000 0.265 34 P C 0.599 177.898 177.300 -0.002 0.000 1.193 34 P CA 1.294 64.393 63.100 -0.001 0.000 0.765 34 P CB 0.369 32.069 31.700 0.001 0.000 0.823 35 G N 0.901 109.699 108.800 -0.003 0.000 2.195 35 G HA2 -0.205 3.770 3.960 0.025 0.000 0.246 35 G HA3 -0.205 3.770 3.960 0.025 0.000 0.246 35 G C 0.054 174.952 174.900 -0.004 0.000 0.984 35 G CA -0.046 45.052 45.100 -0.003 0.000 0.633 35 G HN 0.535 nan 8.290 nan 0.000 0.525 36 V N 2.038 121.948 119.914 -0.006 0.000 2.732 36 V HA 0.624 4.760 4.120 0.025 0.000 0.297 36 V C 1.101 177.183 176.094 -0.020 0.000 1.060 36 V CA 0.150 62.444 62.300 -0.010 0.000 1.038 36 V CB 1.592 33.410 31.823 -0.008 0.000 1.003 36 V HN 0.977 nan 8.190 nan 0.000 0.481 37 S N 1.452 117.137 115.700 -0.025 0.000 2.646 37 S HA 0.223 4.708 4.470 0.025 0.000 0.276 37 S C 1.216 175.792 174.600 -0.039 0.000 1.222 37 S CA 0.123 58.306 58.200 -0.028 0.000 1.014 37 S CB 1.418 64.603 63.200 -0.026 0.000 0.991 37 S HN 0.972 nan 8.310 nan 0.000 0.533 38 T N -1.049 113.484 114.554 -0.034 0.000 2.915 38 T HA 0.055 4.420 4.350 0.025 0.000 0.269 38 T C 1.924 176.598 174.700 -0.044 0.000 1.071 38 T CA 1.029 63.106 62.100 -0.039 0.000 1.132 38 T CB -1.197 67.657 68.868 -0.023 0.000 0.878 38 T HN 0.830 nan 8.240 nan 0.000 0.479 39 G N 1.615 110.391 108.800 -0.040 0.000 2.418 39 G HA2 -0.145 3.830 3.960 0.025 0.000 0.217 39 G HA3 -0.145 3.830 3.960 0.025 0.000 0.217 39 G C 1.482 176.348 174.900 -0.058 0.000 1.158 39 G CA 0.705 45.778 45.100 -0.045 0.000 0.771 39 G HN 0.645 nan 8.290 nan 0.000 0.545 40 E N 0.202 120.364 120.200 -0.062 0.000 2.072 40 E HA -0.025 4.340 4.350 0.025 0.000 0.191 40 E C 2.539 179.064 176.600 -0.124 0.000 0.985 40 E CA 0.476 56.826 56.400 -0.084 0.000 0.801 40 E CB -0.213 29.442 29.700 -0.074 0.000 0.750 40 E HN 0.376 nan 8.360 nan 0.000 0.452 41 L N 0.980 122.132 121.223 -0.118 0.000 2.046 41 L HA -0.225 4.130 4.340 0.025 0.000 0.208 41 L C 2.386 179.178 176.870 -0.129 0.000 1.077 41 L CA 1.549 56.299 54.840 -0.151 0.000 0.747 41 L CB -0.417 41.564 42.059 -0.131 0.000 0.896 41 L HN 0.158 nan 8.230 nan 0.000 0.432 42 D N -0.036 120.314 120.400 -0.083 0.000 2.123 42 D HA -0.196 4.459 4.640 0.025 0.000 0.196 42 D C 2.320 178.583 176.300 -0.062 0.000 0.992 42 D CA 1.308 55.275 54.000 -0.054 0.000 0.833 42 D CB 0.140 40.922 40.800 -0.031 0.000 0.954 42 D HN 0.103 nan 8.370 nan 0.000 0.455 43 R N -0.220 120.234 120.500 -0.078 0.000 2.081 43 R HA -0.032 4.323 4.340 0.025 0.000 0.235 43 R C 2.550 178.794 176.300 -0.093 0.000 1.131 43 R CA 1.135 57.190 56.100 -0.075 0.000 0.960 43 R CB -0.321 29.934 30.300 -0.075 0.000 0.856 43 R HN 0.350 nan 8.270 nan 0.000 0.436 44 I N 0.096 120.572 120.570 -0.157 0.000 2.226 44 I HA -0.345 3.840 4.170 0.025 0.000 0.245 44 I C 2.405 178.454 176.117 -0.113 0.000 1.100 44 I CA 1.005 62.180 61.300 -0.208 0.000 1.374 44 I CB -0.309 37.419 38.000 -0.454 0.000 1.057 44 I HN 0.262 nan 8.210 nan 0.000 0.413 45 C N 0.300 119.540 119.300 -0.100 0.000 2.432 45 C HA -0.178 4.297 4.460 0.025 0.000 0.277 45 C C 2.747 177.756 174.990 0.031 0.000 1.249 45 C CA 1.166 60.168 59.018 -0.026 0.000 1.725 45 C CB -1.451 26.271 27.740 -0.031 0.000 2.028 45 C HN 0.573 nan 8.230 nan 0.000 0.477 46 N N 0.847 119.545 118.700 -0.003 0.000 2.104 46 N HA -0.167 4.588 4.740 0.025 0.000 0.190 46 N C 1.085 176.591 175.510 -0.006 0.000 1.024 46 N CA 1.722 54.770 53.050 -0.003 0.000 0.853 46 N CB -0.299 38.179 38.487 -0.016 0.000 1.008 46 N HN 0.482 nan 8.380 nan 0.000 0.424 47 D N -0.316 120.080 120.400 -0.006 0.000 2.144 47 D HA -0.153 4.502 4.640 0.025 0.000 0.199 47 D C 1.635 177.930 176.300 -0.010 0.000 0.984 47 D CA 0.733 54.724 54.000 -0.015 0.000 0.834 47 D CB -0.565 40.226 40.800 -0.016 0.000 0.955 47 D HN 0.417 nan 8.370 nan 0.000 0.465 48 Y N 1.176 121.425 120.300 -0.085 0.000 2.145 48 Y HA -0.164 4.401 4.550 0.025 0.000 0.286 48 Y C 2.303 178.147 175.900 -0.094 0.000 1.145 48 Y CA 1.271 59.324 58.100 -0.078 0.000 1.148 48 Y CB -0.212 38.215 38.460 -0.055 0.000 0.981 48 Y HN -0.131 nan 8.280 nan 0.000 0.507 49 I N -1.065 119.513 120.570 0.013 0.000 2.118 49 I HA -0.370 3.815 4.170 0.025 0.000 0.241 49 I C 2.164 178.184 176.117 -0.162 0.000 1.070 49 I CA 1.629 62.894 61.300 -0.059 0.000 1.327 49 I CB -0.549 37.452 38.000 0.003 0.000 1.034 49 I HN 0.112 nan 8.210 nan 0.000 0.405 50 V N 0.912 120.744 119.914 -0.137 0.000 2.346 50 V HA -0.187 3.948 4.120 0.025 0.000 0.244 50 V C 1.995 177.929 176.094 -0.268 0.000 1.037 50 V CA 1.830 64.039 62.300 -0.151 0.000 1.029 50 V CB -0.693 31.079 31.823 -0.085 0.000 0.663 50 V HN 0.435 nan 8.190 nan 0.000 0.454 51 N N -0.383 118.150 118.700 -0.278 0.000 2.290 51 N HA -0.053 4.702 4.740 0.025 0.000 0.179 51 N C 1.735 176.907 175.510 -0.563 0.000 1.016 51 N CA 0.915 53.767 53.050 -0.330 0.000 0.871 51 N CB 0.033 38.423 38.487 -0.163 0.000 0.987 51 N HN 0.516 nan 8.380 nan 0.000 0.431 52 E N 0.953 120.800 120.200 -0.589 0.000 2.110 52 E HA 0.071 4.436 4.350 0.025 0.000 0.193 52 E C 1.689 177.906 176.600 -0.638 0.000 0.950 52 E CA 0.364 56.396 56.400 -0.614 0.000 0.840 52 E CB -0.161 29.089 29.700 -0.751 0.000 0.809 52 E HN 0.369 nan 8.360 nan 0.000 0.465 53 Q N 0.180 119.617 119.800 -0.604 0.000 2.369 53 Q HA -0.045 4.310 4.340 0.025 0.000 0.206 53 Q C -0.314 175.594 176.000 -0.154 0.000 0.963 53 Q CA 0.380 55.996 55.803 -0.311 0.000 0.894 53 Q CB 0.023 28.623 28.738 -0.229 0.000 0.965 53 Q HN 0.377 nan 8.270 nan 0.000 0.475 54 H N -1.945 117.052 119.070 -0.122 0.000 2.791 54 H HA -0.171 4.400 4.556 0.025 0.000 0.302 54 H C -0.083 175.206 175.328 -0.066 0.000 1.198 54 H CA 0.632 56.632 56.048 -0.080 0.000 1.145 54 H CB -1.747 27.976 29.762 -0.064 0.000 1.385 54 H HN 0.393 nan 8.280 nan 0.000 0.409 55 A N -0.298 122.500 122.820 -0.037 0.000 2.858 55 A HA 0.857 5.192 4.320 0.025 0.000 0.232 55 A C -0.052 177.502 177.584 -0.050 0.000 1.258 55 A CA -0.082 51.936 52.037 -0.033 0.000 0.909 55 A CB 2.042 21.018 19.000 -0.040 0.000 1.491 55 A HN 0.100 nan 8.150 nan 0.000 0.472 56 V N -0.302 119.572 119.914 -0.065 0.000 2.971 56 V HA 0.522 4.657 4.120 0.025 0.000 0.309 56 V C -0.026 176.015 176.094 -0.089 0.000 1.130 56 V CA -0.335 61.924 62.300 -0.068 0.000 0.964 56 V CB 2.157 33.940 31.823 -0.067 0.000 1.029 56 V HN 1.054 nan 8.190 nan 0.000 0.427 57 S N 3.327 118.988 115.700 -0.064 0.000 2.499 57 S HA 0.464 4.950 4.470 0.025 0.000 0.275 57 S C 1.159 175.698 174.600 -0.101 0.000 1.257 57 S CA 0.220 58.376 58.200 -0.073 0.000 1.050 57 S CB 1.454 64.640 63.200 -0.025 0.000 0.937 57 S HN 1.160 nan 8.310 nan 0.000 0.490 58 A N 3.967 126.665 122.820 -0.203 0.000 2.119 58 A HA 0.051 4.386 4.320 0.025 0.000 0.217 58 A C 2.041 179.562 177.584 -0.105 0.000 1.153 58 A CA 0.870 52.750 52.037 -0.262 0.000 0.692 58 A CB -0.967 17.651 19.000 -0.636 0.000 0.799 58 A HN 0.952 nan 8.150 nan 0.000 0.458 59 C N -1.207 118.068 119.300 -0.041 0.000 2.475 59 C HA 0.156 4.631 4.460 0.025 0.000 0.279 59 C C 1.117 176.251 174.990 0.240 0.000 1.322 59 C CA -0.491 58.581 59.018 0.089 0.000 1.734 59 C CB -1.456 26.246 27.740 -0.063 0.000 2.005 59 C HN 0.559 nan 8.230 nan 0.000 0.495 60 L N 2.077 123.406 121.223 0.177 0.000 2.597 60 L HA 0.396 4.751 4.340 0.025 0.000 0.271 60 L C 1.224 178.198 176.870 0.173 0.000 1.157 60 L CA 1.460 56.400 54.840 0.167 0.000 0.928 60 L CB -0.649 41.460 42.059 0.083 0.000 1.216 60 L HN 0.588 nan 8.230 nan 0.000 0.481 61 G N 3.453 112.365 108.800 0.186 0.000 2.199 61 G HA2 -0.359 3.617 3.960 0.025 0.000 0.254 61 G HA3 -0.359 3.617 3.960 0.025 0.000 0.254 61 G C 0.172 175.216 174.900 0.240 0.000 0.982 61 G CA 0.236 45.438 45.100 0.169 0.000 0.632 61 G HN 0.720 nan 8.290 nan 0.000 0.529 62 Y N 3.130 123.548 120.300 0.196 0.000 2.650 62 Y HA 0.345 4.910 4.550 0.025 0.000 0.342 62 Y C 1.581 177.693 175.900 0.354 0.000 1.110 62 Y CA 0.788 59.032 58.100 0.241 0.000 1.438 62 Y CB -0.470 38.205 38.460 0.357 0.000 1.181 62 Y HN 0.479 nan 8.280 nan 0.000 0.526 63 H N 3.321 122.338 119.070 -0.089 0.000 2.921 63 H HA -0.229 4.342 4.556 0.026 0.000 0.281 63 H C 1.410 176.918 175.328 0.299 0.000 1.165 63 H CA 1.155 57.218 56.048 0.026 0.000 1.151 63 H CB -1.419 28.335 29.762 -0.015 0.000 1.311 63 H HN 1.129 nan 8.280 nan 0.000 0.361 64 G N -0.539 108.444 108.800 0.306 0.000 2.157 64 G HA2 -0.355 3.620 3.960 0.025 0.000 0.239 64 G HA3 -0.355 3.620 3.960 0.025 0.000 0.239 64 G C 0.017 175.090 174.900 0.289 0.000 0.982 64 G CA 0.227 45.507 45.100 0.300 0.000 0.650 64 G HN 0.602 nan 8.290 nan 0.000 0.527 65 Y N 2.452 122.798 120.300 0.077 0.000 2.721 65 Y HA 0.340 4.906 4.550 0.026 0.000 0.329 65 Y C -0.460 175.320 175.900 -0.201 0.000 1.211 65 Y CA -0.345 57.509 58.100 -0.411 0.000 1.512 65 Y CB 1.095 39.247 38.460 -0.512 0.000 1.249 65 Y HN 0.079 nan 8.280 nan 0.000 0.549 66 P HA 0.008 nan 4.420 nan 0.000 0.240 66 P C -0.428 176.660 177.300 -0.353 0.000 1.190 66 P CA 0.968 63.804 63.100 -0.440 0.000 0.781 66 P CB 0.640 32.108 31.700 -0.387 0.000 0.931 67 K N -1.074 119.037 120.400 -0.482 0.000 2.279 67 K HA 0.431 4.766 4.320 0.025 0.000 0.238 67 K C 1.122 177.817 176.600 0.158 0.000 1.084 67 K CA -0.657 55.564 56.287 -0.110 0.000 0.885 67 K CB 0.615 33.042 32.500 -0.122 0.000 1.319 67 K HN -0.311 nan 8.250 nan 0.000 0.494 68 S N -0.226 115.540 115.700 0.111 0.000 2.470 68 S HA 0.039 4.524 4.470 0.025 0.000 0.222 68 S C 0.833 175.487 174.600 0.090 0.000 1.024 68 S CA -0.042 58.215 58.200 0.094 0.000 0.931 68 S CB 0.147 63.367 63.200 0.033 0.000 0.791 68 S HN 0.466 nan 8.310 nan 0.000 0.513 69 V N -2.088 117.893 119.914 0.113 0.000 3.160 69 V HA 0.672 4.807 4.120 0.025 0.000 0.310 69 V C -1.049 175.104 176.094 0.099 0.000 1.181 69 V CA -1.405 60.932 62.300 0.062 0.000 1.047 69 V CB 1.283 33.127 31.823 0.035 0.000 1.068 69 V HN 0.078 nan 8.190 nan 0.000 0.441 70 C N 2.140 121.462 119.300 0.037 0.000 2.329 70 C HA 0.757 5.232 4.460 0.025 0.000 0.329 70 C C -0.005 175.026 174.990 0.069 0.000 1.275 70 C CA -0.333 58.727 59.018 0.071 0.000 1.726 70 C CB -0.283 27.476 27.740 0.032 0.000 2.291 70 C HN 0.739 nan 8.230 nan 0.000 0.514 71 I N 3.105 123.721 120.570 0.076 0.000 2.439 71 I HA 0.273 4.458 4.170 0.025 0.000 0.283 71 I C -0.284 175.856 176.117 0.037 0.000 1.023 71 I CA 0.281 61.606 61.300 0.042 0.000 1.100 71 I CB 1.356 39.368 38.000 0.019 0.000 1.238 71 I HN 0.594 nan 8.210 nan 0.000 0.445 72 S N 7.261 122.973 115.700 0.019 0.000 2.566 72 S HA 0.585 5.070 4.470 0.025 0.000 0.324 72 S C -0.216 174.378 174.600 -0.010 0.000 1.081 72 S CA -0.516 57.686 58.200 0.003 0.000 1.105 72 S CB 1.002 64.188 63.200 -0.022 0.000 0.981 72 S HN 0.360 nan 8.310 nan 0.000 0.464 73 I N 3.574 124.141 120.570 -0.005 0.000 2.396 73 I HA 0.265 4.450 4.170 0.025 0.000 0.292 73 I C 0.761 176.867 176.117 -0.018 0.000 0.999 73 I CA -0.565 60.729 61.300 -0.009 0.000 1.310 73 I CB 0.626 38.624 38.000 -0.003 0.000 1.404 73 I HN 0.583 nan 8.210 nan 0.000 0.496 74 N N 4.165 122.851 118.700 -0.024 0.000 1.414 74 N HA -0.319 4.436 4.740 0.025 0.000 0.142 74 N C 1.370 176.856 175.510 -0.040 0.000 0.587 74 N CA 2.058 55.090 53.050 -0.031 0.000 1.068 74 N CB -0.748 37.728 38.487 -0.019 0.000 1.317 74 N HN 0.834 nan 8.380 nan 0.000 0.463 75 E N 2.703 122.885 120.200 -0.031 0.000 2.472 75 E HA -0.022 4.343 4.350 0.025 0.000 0.200 75 E C 0.257 176.837 176.600 -0.034 0.000 1.046 75 E CA 0.477 56.858 56.400 -0.033 0.000 0.871 75 E CB -0.338 29.349 29.700 -0.021 0.000 0.806 75 E HN 0.375 nan 8.360 nan 0.000 0.533 76 V N 2.393 122.289 119.914 -0.031 0.000 2.470 76 V HA -0.043 4.092 4.120 0.025 0.000 0.276 76 V C 1.667 177.722 176.094 -0.065 0.000 1.040 76 V CA -0.153 62.127 62.300 -0.033 0.000 1.008 76 V CB 1.358 33.173 31.823 -0.013 0.000 0.990 76 V HN 0.021 nan 8.190 nan 0.000 0.477 77 V N 4.311 124.168 119.914 -0.095 0.000 2.302 77 V HA -0.056 4.079 4.120 0.025 0.000 0.243 77 V C 0.839 176.810 176.094 -0.205 0.000 1.036 77 V CA 1.660 63.875 62.300 -0.141 0.000 1.020 77 V CB 0.010 31.744 31.823 -0.149 0.000 0.657 77 V HN 1.084 nan 8.190 nan 0.000 0.453 78 C N -3.117 116.014 119.300 -0.280 0.000 3.295 78 C HA 0.563 5.038 4.460 0.025 0.000 0.341 78 C C 0.389 175.231 174.990 -0.248 0.000 1.418 78 C CA -0.442 58.362 59.018 -0.356 0.000 1.240 78 C CB 0.817 28.135 27.740 -0.703 0.000 1.562 78 C HN 0.735 nan 8.230 nan 0.000 0.457 79 H N -0.868 118.183 119.070 -0.032 0.000 3.047 79 H HA -0.137 4.434 4.556 0.025 0.000 0.263 79 H C 0.994 176.410 175.328 0.148 0.000 1.168 79 H CA 0.550 56.642 56.048 0.073 0.000 1.152 79 H CB -1.456 28.435 29.762 0.214 0.000 1.278 79 H HN 1.282 nan 8.280 nan 0.000 0.339 80 G N 1.008 109.919 108.800 0.185 0.000 2.305 80 G HA2 0.306 4.282 3.960 0.025 0.000 0.243 80 G HA3 0.306 4.282 3.960 0.025 0.000 0.243 80 G C 0.286 175.288 174.900 0.171 0.000 1.288 80 G CA -0.193 44.994 45.100 0.146 0.000 0.901 80 G HN 0.341 nan 8.290 nan 0.000 0.516 81 I N 4.242 124.889 120.570 0.128 0.000 2.325 81 I HA 0.159 4.344 4.170 0.025 0.000 0.291 81 I C -1.788 174.336 176.117 0.012 0.000 1.019 81 I CA -1.856 59.474 61.300 0.049 0.000 1.302 81 I CB 1.755 39.726 38.000 -0.049 0.000 1.401 81 I HN 0.269 nan 8.210 nan 0.000 0.485 82 P HA 0.041 nan 4.420 nan 0.000 0.266 82 P C -1.015 176.264 177.300 -0.034 0.000 1.195 82 P CA 0.230 63.322 63.100 -0.013 0.000 0.768 82 P CB 0.492 32.183 31.700 -0.015 0.000 0.838 83 D N 0.962 121.346 120.400 -0.027 0.000 2.927 83 D HA 0.085 4.740 4.640 0.025 0.000 0.219 83 D C 0.020 176.305 176.300 -0.025 0.000 1.248 83 D CA -0.388 53.596 54.000 -0.028 0.000 0.861 83 D CB 1.125 41.914 40.800 -0.017 0.000 1.677 83 D HN 0.061 nan 8.370 nan 0.000 0.511 84 D N 1.942 122.326 120.400 -0.026 0.000 2.309 84 D HA -0.031 4.624 4.640 0.025 0.000 0.212 84 D C 1.414 177.703 176.300 -0.018 0.000 0.968 84 D CA 1.004 54.989 54.000 -0.024 0.000 0.882 84 D CB 0.243 41.028 40.800 -0.024 0.000 0.918 84 D HN 0.471 nan 8.370 nan 0.000 0.503 85 A N -0.143 122.668 122.820 -0.015 0.000 2.147 85 A HA -0.003 4.333 4.320 0.025 0.000 0.211 85 A C 1.270 178.849 177.584 -0.008 0.000 1.160 85 A CA 0.149 52.180 52.037 -0.010 0.000 0.781 85 A CB 0.204 19.200 19.000 -0.007 0.000 0.842 85 A HN -0.152 nan 8.150 nan 0.000 0.475 86 K N 1.540 121.934 120.400 -0.010 0.000 2.250 86 K HA 0.492 4.827 4.320 0.025 0.000 0.285 86 K C -0.976 175.618 176.600 -0.010 0.000 1.097 86 K CA -0.289 55.994 56.287 -0.007 0.000 0.913 86 K CB -0.588 31.909 32.500 -0.004 0.000 1.179 86 K HN 0.373 nan 8.250 nan 0.000 0.462 87 L N 5.027 126.244 121.223 -0.008 0.000 2.334 87 L HA 0.471 4.826 4.340 0.025 0.000 0.275 87 L C 0.286 177.151 176.870 -0.008 0.000 1.036 87 L CA -1.126 53.708 54.840 -0.010 0.000 0.807 87 L CB 1.020 43.074 42.059 -0.007 0.000 1.231 87 L HN 0.274 nan 8.230 nan 0.000 0.438 88 L N 1.881 123.098 121.223 -0.011 0.000 2.395 88 L HA 0.379 4.734 4.340 0.025 0.000 0.269 88 L C 0.133 177.001 176.870 -0.004 0.000 1.133 88 L CA -0.340 54.495 54.840 -0.009 0.000 0.812 88 L CB 0.918 42.968 42.059 -0.014 0.000 1.125 88 L HN 0.496 nan 8.230 nan 0.000 0.452 89 K N 0.417 120.817 120.400 -0.001 0.000 2.400 89 K HA 0.260 4.595 4.320 0.025 0.000 0.246 89 K C -1.216 175.387 176.600 0.005 0.000 0.995 89 K CA -1.061 55.227 56.287 0.002 0.000 0.840 89 K CB 2.081 34.582 32.500 0.002 0.000 1.293 89 K HN 0.634 nan 8.250 nan 0.000 0.445 90 D N -0.085 120.318 120.400 0.006 0.000 2.488 90 D HA 0.331 4.986 4.640 0.025 0.000 0.238 90 D C 1.306 177.612 176.300 0.010 0.000 1.138 90 D CA 2.618 56.623 54.000 0.009 0.000 0.873 90 D CB 0.419 41.224 40.800 0.008 0.000 1.183 90 D HN 0.785 nan 8.370 nan 0.000 0.458 91 G N 2.568 111.377 108.800 0.014 0.000 2.217 91 G HA2 -0.261 3.714 3.960 0.025 0.000 0.246 91 G HA3 -0.261 3.714 3.960 0.025 0.000 0.246 91 G C 0.160 175.067 174.900 0.012 0.000 0.990 91 G CA 0.048 45.156 45.100 0.013 0.000 0.627 91 G HN 0.590 nan 8.290 nan 0.000 0.522 92 D N 0.937 121.344 120.400 0.011 0.000 2.399 92 D HA 0.481 5.136 4.640 0.025 0.000 0.241 92 D C 1.145 177.454 176.300 0.015 0.000 1.133 92 D CA 0.503 54.508 54.000 0.009 0.000 0.890 92 D CB 0.822 41.626 40.800 0.007 0.000 1.201 92 D HN 0.809 nan 8.370 nan 0.000 0.432 93 I N -1.171 119.403 120.570 0.006 0.000 2.404 93 I HA 0.621 4.806 4.170 0.025 0.000 0.293 93 I C -0.762 175.359 176.117 0.007 0.000 0.992 93 I CA -0.938 60.366 61.300 0.006 0.000 1.149 93 I CB 1.956 39.945 38.000 -0.019 0.000 1.315 93 I HN 0.011 nan 8.210 nan 0.000 0.446 94 V N 5.986 125.923 119.914 0.039 0.000 2.760 94 V HA 0.460 4.595 4.120 0.025 0.000 0.309 94 V C -1.223 174.912 176.094 0.069 0.000 1.077 94 V CA -0.430 61.896 62.300 0.043 0.000 0.910 94 V CB 1.986 33.837 31.823 0.048 0.000 1.008 94 V HN 0.965 nan 8.190 nan 0.000 0.424 95 N N 6.149 124.853 118.700 0.007 0.000 2.438 95 N HA 0.472 5.227 4.740 0.025 0.000 0.282 95 N C -1.182 174.360 175.510 0.053 0.000 1.037 95 N CA -0.352 52.685 53.050 -0.022 0.000 0.942 95 N CB 1.512 39.942 38.487 -0.094 0.000 1.136 95 N HN 0.728 nan 8.380 nan 0.000 0.481 96 I N 2.223 122.862 120.570 0.116 0.000 2.382 96 I HA 0.146 4.331 4.170 0.025 0.000 0.286 96 I C -0.579 175.584 176.117 0.076 0.000 1.002 96 I CA -0.775 60.592 61.300 0.113 0.000 1.135 96 I CB 1.591 39.691 38.000 0.167 0.000 1.288 96 I HN 0.377 nan 8.210 nan 0.000 0.448 97 D N 6.660 127.091 120.400 0.053 0.000 2.303 97 D HA 0.453 5.109 4.640 0.025 0.000 0.236 97 D C -1.024 175.309 176.300 0.055 0.000 1.068 97 D CA -0.209 53.825 54.000 0.055 0.000 0.830 97 D CB 1.937 42.777 40.800 0.068 0.000 1.109 97 D HN 0.078 nan 8.370 nan 0.000 0.496 98 V N 3.145 123.094 119.914 0.059 0.000 2.555 98 V HA 0.586 4.721 4.120 0.025 0.000 0.302 98 V C 0.019 176.129 176.094 0.026 0.000 1.038 98 V CA -0.576 61.748 62.300 0.039 0.000 0.887 98 V CB 2.191 34.042 31.823 0.047 0.000 0.991 98 V HN 0.632 nan 8.190 nan 0.000 0.434 99 T N 3.564 118.095 114.554 -0.038 0.000 2.949 99 T HA 0.561 4.926 4.350 0.025 0.000 0.300 99 T C -0.636 173.954 174.700 -0.182 0.000 0.988 99 T CA -0.341 61.675 62.100 -0.139 0.000 0.993 99 T CB 1.532 70.184 68.868 -0.360 0.000 0.984 99 T HN 0.326 nan 8.240 nan 0.000 0.442 100 V N 4.334 124.167 119.914 -0.135 0.000 2.769 100 V HA 0.609 4.744 4.120 0.025 0.000 0.312 100 V C -0.299 175.667 176.094 -0.213 0.000 1.058 100 V CA -0.958 61.260 62.300 -0.136 0.000 0.952 100 V CB 1.961 33.752 31.823 -0.053 0.000 1.019 100 V HN 0.779 nan 8.190 nan 0.000 0.445 101 I N 3.475 123.898 120.570 -0.245 0.000 2.406 101 I HA 0.578 4.763 4.170 0.025 0.000 0.290 101 I C -0.528 175.501 176.117 -0.147 0.000 0.999 101 I CA -0.698 60.411 61.300 -0.317 0.000 1.124 101 I CB 1.797 39.529 38.000 -0.446 0.000 1.289 101 I HN 0.437 nan 8.210 nan 0.000 0.441 102 K N 4.967 125.323 120.400 -0.074 0.000 2.507 102 K HA 0.333 4.668 4.320 0.025 0.000 0.251 102 K C -0.749 175.888 176.600 0.062 0.000 0.943 102 K CA -0.314 55.970 56.287 -0.005 0.000 0.794 102 K CB 0.922 33.429 32.500 0.012 0.000 1.188 102 K HN 0.486 nan 8.250 nan 0.000 0.428 103 D N 3.733 124.165 120.400 0.053 0.000 2.751 103 D HA -0.193 4.462 4.640 0.025 0.000 0.233 103 D C 0.681 177.075 176.300 0.157 0.000 1.149 103 D CA 2.158 56.222 54.000 0.107 0.000 0.682 103 D CB -1.181 39.700 40.800 0.136 0.000 1.068 103 D HN 1.045 nan 8.370 nan 0.000 0.429 104 G N -1.704 107.102 108.800 0.010 0.000 2.184 104 G HA2 -0.342 3.633 3.960 0.025 0.000 0.264 104 G HA3 -0.342 3.633 3.960 0.025 0.000 0.264 104 G C 0.221 174.938 174.900 -0.304 0.000 0.975 104 G CA 0.343 45.360 45.100 -0.139 0.000 0.642 104 G HN 0.441 nan 8.290 nan 0.000 0.536 105 F N 0.434 120.354 119.950 -0.051 0.000 2.458 105 F HA 0.713 5.255 4.527 0.024 0.000 0.330 105 F C 0.781 176.535 175.800 -0.076 0.000 1.082 105 F CA -0.962 57.047 58.000 0.016 0.000 0.995 105 F CB 1.331 40.349 39.000 0.031 0.000 1.170 105 F HN 0.043 nan 8.300 nan 0.000 0.478 106 H N 0.090 119.215 119.070 0.091 0.000 2.472 106 H HA 0.611 5.182 4.556 0.026 0.000 0.335 106 H C 0.155 175.498 175.328 0.025 0.000 1.136 106 H CA -0.809 55.226 56.048 -0.023 0.000 1.264 106 H CB 1.413 31.105 29.762 -0.117 0.000 1.486 106 H HN 0.732 nan 8.280 nan 0.000 0.517 107 G N 1.176 110.026 108.800 0.083 0.000 2.683 107 G HA2 0.377 4.352 3.960 0.025 0.000 0.299 107 G HA3 0.377 4.352 3.960 0.025 0.000 0.299 107 G C -1.342 173.594 174.900 0.059 0.000 1.432 107 G CA -0.478 44.667 45.100 0.074 0.000 0.978 107 G HN 0.578 nan 8.290 nan 0.000 0.513 108 D N 0.748 121.208 120.400 0.100 0.000 2.492 108 D HA 0.692 5.347 4.640 0.025 0.000 0.248 108 D C -0.483 175.896 176.300 0.132 0.000 1.101 108 D CA -0.186 53.892 54.000 0.130 0.000 0.840 108 D CB 2.160 43.104 40.800 0.240 0.000 1.209 108 D HN 0.362 nan 8.370 nan 0.000 0.524 109 T N 1.012 115.631 114.554 0.109 0.000 2.840 109 T HA 0.671 5.036 4.350 0.025 0.000 0.317 109 T C -1.673 173.050 174.700 0.040 0.000 1.401 109 T CA -0.392 61.753 62.100 0.075 0.000 1.028 109 T CB 0.906 69.833 68.868 0.098 0.000 1.317 109 T HN 0.438 nan 8.240 nan 0.000 0.495 110 S N 1.990 117.676 115.700 -0.024 0.000 2.596 110 S HA 0.895 5.380 4.470 0.025 0.000 0.270 110 S C -1.548 172.955 174.600 -0.163 0.000 1.155 110 S CA -0.882 57.286 58.200 -0.052 0.000 0.827 110 S CB 2.044 65.218 63.200 -0.042 0.000 1.130 110 S HN 1.142 nan 8.310 nan 0.000 0.467 111 K N 0.141 120.387 120.400 -0.258 0.000 2.555 111 K HA 0.624 4.959 4.320 0.025 0.000 0.279 111 K C -1.305 174.883 176.600 -0.686 0.000 0.986 111 K CA -1.110 54.828 56.287 -0.582 0.000 0.880 111 K CB 1.219 33.471 32.500 -0.413 0.000 1.474 111 K HN 0.478 nan 8.250 nan 0.000 0.433 112 M N 1.644 120.636 119.600 -1.013 0.000 2.318 112 M HA 0.448 4.943 4.480 0.025 0.000 0.347 112 M C -1.093 174.911 176.300 -0.493 0.000 1.175 112 M CA -0.406 54.553 55.300 -0.569 0.000 1.075 112 M CB 0.189 32.490 32.600 -0.498 0.000 1.614 112 M HN 0.595 nan 8.290 nan 0.000 0.456 113 F N 2.221 122.107 119.950 -0.107 0.000 2.532 113 F HA 0.593 5.137 4.527 0.027 0.000 0.321 113 F C 0.100 175.880 175.800 -0.033 0.000 1.089 113 F CA -0.676 57.297 58.000 -0.044 0.000 0.926 113 F CB 1.460 40.440 39.000 -0.034 0.000 1.168 113 F HN 0.345 nan 8.300 nan 0.000 0.459 114 I N 3.676 124.346 120.570 0.166 0.000 2.354 114 I HA 0.345 4.530 4.170 0.025 0.000 0.292 114 I C -0.727 175.446 176.117 0.093 0.000 0.989 114 I CA -0.966 60.391 61.300 0.095 0.000 1.188 114 I CB 1.481 39.516 38.000 0.059 0.000 1.342 114 I HN 0.176 nan 8.210 nan 0.000 0.457 115 V N 6.195 126.147 119.914 0.063 0.000 2.461 115 V HA 0.506 4.641 4.120 0.025 0.000 0.275 115 V C 1.070 177.182 176.094 0.030 0.000 1.047 115 V CA 0.290 62.616 62.300 0.042 0.000 0.955 115 V CB 0.366 32.204 31.823 0.024 0.000 0.988 115 V HN 1.136 nan 8.190 nan 0.000 0.471 116 G N 3.870 112.686 108.800 0.027 0.000 2.596 116 G HA2 -0.192 3.783 3.960 0.025 0.000 0.295 116 G HA3 -0.192 3.783 3.960 0.025 0.000 0.295 116 G C 0.360 175.273 174.900 0.022 0.000 1.240 116 G CA 0.288 45.400 45.100 0.020 0.000 0.985 116 G HN 1.290 nan 8.290 nan 0.000 0.555 117 K N 2.740 123.150 120.400 0.017 0.000 2.312 117 K HA 0.671 5.006 4.320 0.025 0.000 0.287 117 K C -1.468 175.144 176.600 0.019 0.000 1.062 117 K CA -0.595 55.703 56.287 0.018 0.000 0.934 117 K CB 0.259 32.768 32.500 0.014 0.000 1.027 117 K HN 0.725 nan 8.250 nan 0.000 0.478 118 P HA 0.180 nan 4.420 nan 0.000 0.274 118 P C 0.124 177.437 177.300 0.020 0.000 1.237 118 P CA -0.140 62.974 63.100 0.023 0.000 0.793 118 P CB 0.871 32.587 31.700 0.027 0.000 0.977 119 T N -2.661 111.905 114.554 0.020 0.000 2.927 119 T HA 0.303 4.669 4.350 0.025 0.000 0.281 119 T C 1.429 176.144 174.700 0.025 0.000 0.998 119 T CA -0.660 61.452 62.100 0.019 0.000 1.019 119 T CB 0.173 69.051 68.868 0.016 0.000 1.061 119 T HN 0.054 nan 8.240 nan 0.000 0.518 120 I N 0.932 121.519 120.570 0.028 0.000 2.179 120 I HA -0.102 4.083 4.170 0.025 0.000 0.242 120 I C 2.771 178.918 176.117 0.050 0.000 1.088 120 I CA 1.001 62.322 61.300 0.036 0.000 1.357 120 I CB -1.300 36.719 38.000 0.032 0.000 1.051 120 I HN 0.766 nan 8.210 nan 0.000 0.409 121 M N 1.162 120.793 119.600 0.051 0.000 2.080 121 M HA -0.099 4.396 4.480 0.025 0.000 0.260 121 M C 2.403 178.724 176.300 0.036 0.000 1.068 121 M CA 2.152 57.492 55.300 0.066 0.000 1.109 121 M CB -2.003 30.625 32.600 0.048 0.000 1.342 121 M HN 0.387 nan 8.290 nan 0.000 0.405 122 G N -0.974 107.835 108.800 0.015 0.000 2.421 122 G HA2 -0.261 3.714 3.960 0.025 0.000 0.216 122 G HA3 -0.261 3.714 3.960 0.025 0.000 0.216 122 G C 1.498 176.405 174.900 0.013 0.000 1.171 122 G CA 1.056 46.154 45.100 -0.003 0.000 0.775 122 G HN 0.595 nan 8.290 nan 0.000 0.543 123 E N 0.084 120.302 120.200 0.031 0.000 2.051 123 E HA -0.162 4.203 4.350 0.025 0.000 0.192 123 E C 2.494 179.129 176.600 0.057 0.000 0.991 123 E CA 0.944 57.368 56.400 0.040 0.000 0.799 123 E CB -0.127 29.596 29.700 0.039 0.000 0.748 123 E HN 0.423 nan 8.360 nan 0.000 0.449 124 R N 0.218 120.765 120.500 0.079 0.000 2.073 124 R HA -0.176 4.179 4.340 0.025 0.000 0.234 124 R C 2.553 178.949 176.300 0.161 0.000 1.134 124 R CA 1.438 57.617 56.100 0.132 0.000 0.952 124 R CB -0.377 30.030 30.300 0.178 0.000 0.850 124 R HN 0.250 nan 8.270 nan 0.000 0.433 125 L N 0.486 121.746 121.223 0.060 0.000 2.046 125 L HA -0.195 4.160 4.340 0.025 0.000 0.208 125 L C 2.126 178.975 176.870 -0.036 0.000 1.077 125 L CA 1.740 56.490 54.840 -0.150 0.000 0.747 125 L CB -0.588 41.248 42.059 -0.373 0.000 0.896 125 L HN 0.333 nan 8.230 nan 0.000 0.432 126 C N -0.651 118.664 119.300 0.025 0.000 2.429 126 C HA -0.125 4.350 4.460 0.025 0.000 0.277 126 C C 2.883 177.945 174.990 0.120 0.000 1.262 126 C CA 1.034 60.127 59.018 0.125 0.000 1.733 126 C CB -1.013 26.797 27.740 0.116 0.000 2.010 126 C HN 0.585 nan 8.230 nan 0.000 0.483 127 R N 0.757 121.294 120.500 0.063 0.000 2.083 127 R HA -0.125 4.230 4.340 0.025 0.000 0.237 127 R C 1.988 178.304 176.300 0.027 0.000 1.137 127 R CA 1.687 57.794 56.100 0.012 0.000 0.951 127 R CB -0.236 30.091 30.300 0.046 0.000 0.851 127 R HN 0.338 nan 8.270 nan 0.000 0.434 128 I N 0.711 121.356 120.570 0.126 0.000 2.226 128 I HA -0.205 3.980 4.170 0.025 0.000 0.245 128 I C 2.124 178.370 176.117 0.214 0.000 1.100 128 I CA 1.537 62.968 61.300 0.219 0.000 1.374 128 I CB -1.433 36.737 38.000 0.284 0.000 1.057 128 I HN 0.246 nan 8.210 nan 0.000 0.413 129 T N 0.249 114.873 114.554 0.116 0.000 2.746 129 T HA -0.245 4.120 4.350 0.025 0.000 0.267 129 T C 1.865 176.528 174.700 -0.063 0.000 1.039 129 T CA 1.506 63.664 62.100 0.098 0.000 1.142 129 T CB -0.217 68.741 68.868 0.149 0.000 0.866 129 T HN 0.389 nan 8.240 nan 0.000 0.444 130 Q N 0.717 120.285 119.800 -0.387 0.000 2.084 130 Q HA -0.147 4.209 4.340 0.025 0.000 0.202 130 Q C 2.159 177.770 176.000 -0.648 0.000 0.978 130 Q CA 1.386 56.631 55.803 -0.931 0.000 0.844 130 Q CB -0.039 27.864 28.738 -1.392 0.000 0.898 130 Q HN 0.600 nan 8.270 nan 0.000 0.426 131 E N 0.062 120.064 120.200 -0.332 0.000 2.110 131 E HA -0.182 4.183 4.350 0.025 0.000 0.193 131 E C 2.102 178.603 176.600 -0.164 0.000 0.988 131 E CA 1.353 57.642 56.400 -0.185 0.000 0.804 131 E CB -0.052 29.678 29.700 0.050 0.000 0.745 131 E HN 0.451 nan 8.360 nan 0.000 0.458 132 S N 1.016 116.738 115.700 0.036 0.000 2.399 132 S HA -0.153 4.332 4.470 0.025 0.000 0.231 132 S C 2.060 176.675 174.600 0.025 0.000 1.022 132 S CA 0.802 59.048 58.200 0.077 0.000 0.983 132 S CB -0.204 63.199 63.200 0.339 0.000 0.803 132 S HN 0.206 nan 8.310 nan 0.000 0.480 133 L N 0.309 121.527 121.223 -0.008 0.000 2.072 133 L HA 0.102 4.457 4.340 0.025 0.000 0.205 133 L C 2.276 179.261 176.870 0.192 0.000 1.079 133 L CA 1.664 56.546 54.840 0.071 0.000 0.752 133 L CB -1.056 41.020 42.059 0.029 0.000 0.906 133 L HN 0.203 nan 8.230 nan 0.000 0.436 134 Y N -0.076 120.192 120.300 -0.054 0.000 2.181 134 Y HA -0.224 4.338 4.550 0.020 0.000 0.288 134 Y C 2.615 178.471 175.900 -0.072 0.000 1.146 134 Y CA 1.274 59.339 58.100 -0.058 0.000 1.164 134 Y CB -0.980 37.426 38.460 -0.090 0.000 0.982 134 Y HN 0.282 nan 8.280 nan 0.000 0.515 135 L N -0.200 121.043 121.223 0.033 0.000 2.013 135 L HA -0.251 4.104 4.340 0.025 0.000 0.212 135 L C 2.414 179.293 176.870 0.016 0.000 1.073 135 L CA 1.864 56.667 54.840 -0.062 0.000 0.753 135 L CB -0.541 41.366 42.059 -0.253 0.000 0.890 135 L HN 0.167 nan 8.230 nan 0.000 0.432 136 A N 0.190 123.046 122.820 0.060 0.000 1.902 136 A HA -0.200 4.135 4.320 0.025 0.000 0.217 136 A C 2.169 179.821 177.584 0.112 0.000 1.181 136 A CA 1.879 53.980 52.037 0.105 0.000 0.623 136 A CB -0.888 18.206 19.000 0.158 0.000 0.818 136 A HN 0.552 nan 8.150 nan 0.000 0.443 137 L N -1.122 120.167 121.223 0.111 0.000 2.083 137 L HA -0.183 4.172 4.340 0.025 0.000 0.209 137 L C 2.728 179.637 176.870 0.065 0.000 1.083 137 L CA 1.356 56.242 54.840 0.077 0.000 0.752 137 L CB -0.467 41.618 42.059 0.042 0.000 0.899 137 L HN 0.343 nan 8.230 nan 0.000 0.433 138 R N -0.502 120.032 120.500 0.056 0.000 2.237 138 R HA -0.058 4.297 4.340 0.025 0.000 0.219 138 R C 2.038 178.448 176.300 0.182 0.000 1.080 138 R CA 0.976 57.129 56.100 0.089 0.000 0.995 138 R CB -0.130 30.197 30.300 0.044 0.000 0.875 138 R HN 0.423 nan 8.270 nan 0.000 0.462 139 M N 0.026 119.689 119.600 0.104 0.000 2.510 139 M HA 0.044 4.539 4.480 0.025 0.000 0.256 139 M C 0.237 176.543 176.300 0.009 0.000 1.132 139 M CA 0.213 55.537 55.300 0.039 0.000 1.105 139 M CB 0.747 33.367 32.600 0.032 0.000 1.375 139 M HN -0.201 nan 8.290 nan 0.000 0.477 140 V N 4.064 124.032 119.914 0.090 0.000 2.493 140 V HA -0.013 4.122 4.120 0.025 0.000 0.292 140 V C 0.095 176.226 176.094 0.062 0.000 1.016 140 V CA 0.611 62.970 62.300 0.099 0.000 1.097 140 V CB -0.921 30.979 31.823 0.128 0.000 0.947 140 V HN 0.408 nan 8.190 nan 0.000 0.479 141 K N 4.995 125.406 120.400 0.019 0.000 2.642 141 K HA 0.545 4.880 4.320 0.025 0.000 0.290 141 K C -3.401 173.206 176.600 0.011 0.000 1.006 141 K CA -1.911 54.377 56.287 0.002 0.000 0.869 141 K CB 1.729 34.160 32.500 -0.115 0.000 1.499 141 K HN 0.212 nan 8.250 nan 0.000 0.403 142 P HA 0.074 nan 4.420 nan 0.000 0.268 142 P C 0.643 177.944 177.300 0.001 0.000 1.205 142 P CA 1.433 64.545 63.100 0.021 0.000 0.771 142 P CB 0.684 32.398 31.700 0.024 0.000 0.858 143 G N 0.727 109.530 108.800 0.004 0.000 2.241 143 G HA2 -0.264 3.711 3.960 0.025 0.000 0.244 143 G HA3 -0.264 3.711 3.960 0.025 0.000 0.244 143 G C 0.268 175.159 174.900 -0.015 0.000 0.998 143 G CA 0.065 45.160 45.100 -0.007 0.000 0.621 143 G HN 0.663 nan 8.290 nan 0.000 0.519 144 I N 1.455 122.015 120.570 -0.018 0.000 2.662 144 I HA 0.603 4.788 4.170 0.025 0.000 0.291 144 I C 0.608 176.712 176.117 -0.022 0.000 1.046 144 I CA -0.999 60.286 61.300 -0.024 0.000 1.361 144 I CB 1.390 39.371 38.000 -0.032 0.000 1.429 144 I HN 0.372 nan 8.210 nan 0.000 0.558 145 N N 4.594 123.277 118.700 -0.029 0.000 2.472 145 N HA 0.226 4.981 4.740 0.025 0.000 0.277 145 N C 0.969 176.448 175.510 -0.052 0.000 1.081 145 N CA -0.192 52.833 53.050 -0.041 0.000 0.973 145 N CB 1.378 39.841 38.487 -0.040 0.000 1.105 145 N HN 0.811 nan 8.380 nan 0.000 0.470 146 L N 3.011 124.184 121.223 -0.085 0.000 2.129 146 L HA -0.185 4.170 4.340 0.025 0.000 0.212 146 L C 2.538 179.353 176.870 -0.091 0.000 1.087 146 L CA 1.119 55.892 54.840 -0.112 0.000 0.757 146 L CB -0.180 41.764 42.059 -0.192 0.000 0.896 146 L HN 0.632 nan 8.230 nan 0.000 0.434 147 R N 0.455 120.903 120.500 -0.088 0.000 2.117 147 R HA -0.222 4.134 4.340 0.025 0.000 0.243 147 R C 1.985 178.256 176.300 -0.047 0.000 1.143 147 R CA 1.809 57.859 56.100 -0.083 0.000 0.968 147 R CB -0.108 30.148 30.300 -0.073 0.000 0.863 147 R HN 0.474 nan 8.270 nan 0.000 0.444 148 E N 0.144 120.326 120.200 -0.029 0.000 2.110 148 E HA -0.202 4.164 4.350 0.025 0.000 0.193 148 E C 2.066 178.673 176.600 0.012 0.000 0.988 148 E CA 1.440 57.836 56.400 -0.006 0.000 0.804 148 E CB -0.130 29.565 29.700 -0.008 0.000 0.745 148 E HN 0.450 nan 8.360 nan 0.000 0.458 149 I N 0.960 121.538 120.570 0.012 0.000 2.252 149 I HA -0.161 4.024 4.170 0.025 0.000 0.245 149 I C 2.573 178.730 176.117 0.066 0.000 1.102 149 I CA 1.148 62.477 61.300 0.048 0.000 1.385 149 I CB -0.460 37.577 38.000 0.062 0.000 1.064 149 I HN 0.150 nan 8.210 nan 0.000 0.414 150 G N 0.405 109.218 108.800 0.023 0.000 2.418 150 G HA2 -0.243 3.733 3.960 0.025 0.000 0.217 150 G HA3 -0.243 3.733 3.960 0.025 0.000 0.217 150 G C 1.855 176.803 174.900 0.081 0.000 1.158 150 G CA 0.812 45.933 45.100 0.034 0.000 0.771 150 G HN 0.484 nan 8.290 nan 0.000 0.545 151 A N 1.193 124.042 122.820 0.048 0.000 1.902 151 A HA 0.246 4.581 4.320 0.025 0.000 0.217 151 A C 2.822 180.467 177.584 0.103 0.000 1.181 151 A CA 2.307 54.388 52.037 0.073 0.000 0.623 151 A CB -0.800 18.226 19.000 0.043 0.000 0.818 151 A HN 0.786 nan 8.150 nan 0.000 0.443 152 A N -0.062 122.814 122.820 0.094 0.000 1.902 152 A HA -0.080 4.255 4.320 0.025 0.000 0.217 152 A C 2.131 179.814 177.584 0.166 0.000 1.181 152 A CA 1.499 53.602 52.037 0.109 0.000 0.623 152 A CB -0.612 18.433 19.000 0.075 0.000 0.818 152 A HN 0.499 nan 8.150 nan 0.000 0.443 153 I N -0.636 120.041 120.570 0.178 0.000 2.127 153 I HA -0.346 3.839 4.170 0.025 0.000 0.241 153 I C 2.860 179.135 176.117 0.263 0.000 1.075 153 I CA 2.019 63.461 61.300 0.236 0.000 1.334 153 I CB -0.424 37.723 38.000 0.245 0.000 1.040 153 I HN 0.553 nan 8.210 nan 0.000 0.405 154 Q N 1.025 120.960 119.800 0.226 0.000 2.061 154 Q HA -0.261 4.094 4.340 0.025 0.000 0.204 154 Q C 2.458 178.558 176.000 0.166 0.000 0.984 154 Q CA 2.295 58.219 55.803 0.202 0.000 0.846 154 Q CB 0.017 28.882 28.738 0.211 0.000 0.902 154 Q HN 0.185 nan 8.270 nan 0.000 0.421 155 K N -0.156 120.342 120.400 0.163 0.000 2.063 155 K HA -0.165 4.170 4.320 0.025 0.000 0.208 155 K C 1.740 178.433 176.600 0.155 0.000 1.048 155 K CA 1.436 57.804 56.287 0.136 0.000 0.928 155 K CB -0.867 31.709 32.500 0.127 0.000 0.713 155 K HN 0.498 nan 8.250 nan 0.000 0.442 156 F N 0.675 120.661 119.950 0.060 0.000 2.075 156 F HA -0.153 4.382 4.527 0.014 0.000 0.297 156 F C 2.115 177.948 175.800 0.055 0.000 1.113 156 F CA 1.524 59.555 58.000 0.052 0.000 1.218 156 F CB -0.710 38.326 39.000 0.061 0.000 0.984 156 F HN -0.101 nan 8.300 nan 0.000 0.472 157 V N 0.788 120.698 119.914 -0.007 0.000 2.287 157 V HA -0.311 3.824 4.120 0.025 0.000 0.248 157 V C 2.300 178.342 176.094 -0.086 0.000 1.053 157 V CA 2.423 64.684 62.300 -0.065 0.000 1.027 157 V CB -0.761 31.142 31.823 0.133 0.000 0.646 157 V HN 0.379 nan 8.190 nan 0.000 0.447 158 E N 0.220 120.406 120.200 -0.024 0.000 2.150 158 E HA -0.143 4.222 4.350 0.025 0.000 0.193 158 E C 2.250 178.788 176.600 -0.103 0.000 0.985 158 E CA 1.134 57.514 56.400 -0.034 0.000 0.814 158 E CB -0.309 29.398 29.700 0.011 0.000 0.752 158 E HN 0.604 nan 8.360 nan 0.000 0.466 159 A N 1.466 124.210 122.820 -0.127 0.000 2.067 159 A HA -0.151 4.184 4.320 0.025 0.000 0.219 159 A C 1.677 179.115 177.584 -0.244 0.000 1.158 159 A CA 1.009 52.959 52.037 -0.146 0.000 0.661 159 A CB -0.038 18.900 19.000 -0.103 0.000 0.801 159 A HN 0.038 nan 8.150 nan 0.000 0.452 160 E N -1.151 118.828 120.200 -0.369 0.000 2.463 160 E HA 0.220 4.585 4.350 0.025 0.000 0.193 160 E C 1.074 177.278 176.600 -0.660 0.000 1.041 160 E CA 0.557 56.660 56.400 -0.495 0.000 0.879 160 E CB -0.100 29.245 29.700 -0.591 0.000 0.997 160 E HN 0.744 nan 8.360 nan 0.000 0.478 161 G N 1.133 109.667 108.800 -0.444 0.000 2.143 161 G HA2 -0.266 3.709 3.960 0.025 0.000 0.249 161 G HA3 -0.266 3.709 3.960 0.025 0.000 0.249 161 G C -0.009 174.725 174.900 -0.278 0.000 0.981 161 G CA 0.128 45.003 45.100 -0.375 0.000 0.665 161 G HN 0.142 nan 8.290 nan 0.000 0.528 162 F N 0.881 120.788 119.950 -0.070 0.000 2.585 162 F HA 0.856 5.396 4.527 0.022 0.000 0.350 162 F C 0.883 176.661 175.800 -0.035 0.000 1.074 162 F CA -1.219 56.751 58.000 -0.050 0.000 1.032 162 F CB 1.500 40.468 39.000 -0.054 0.000 1.330 162 F HN 0.378 nan 8.300 nan 0.000 0.495 163 S N -0.389 115.433 115.700 0.205 0.000 2.599 163 S HA 0.757 5.242 4.470 0.025 0.000 0.294 163 S C -1.329 173.316 174.600 0.075 0.000 1.094 163 S CA -0.815 57.443 58.200 0.097 0.000 0.931 163 S CB 1.648 64.882 63.200 0.055 0.000 1.093 163 S HN 0.680 nan 8.310 nan 0.000 0.488 164 V N 1.939 121.889 119.914 0.059 0.000 2.483 164 V HA 0.626 4.761 4.120 0.025 0.000 0.295 164 V C -0.549 175.564 176.094 0.032 0.000 1.035 164 V CA -0.685 61.659 62.300 0.073 0.000 0.896 164 V CB 1.484 33.394 31.823 0.144 0.000 0.986 164 V HN 0.897 nan 8.190 nan 0.000 0.447 165 V N 9.057 129.008 119.914 0.061 0.000 2.572 165 V HA 0.313 4.448 4.120 0.025 0.000 0.291 165 V C 1.436 177.576 176.094 0.076 0.000 1.039 165 V CA -0.180 62.158 62.300 0.062 0.000 1.055 165 V CB 0.894 32.781 31.823 0.106 0.000 0.969 165 V HN 0.973 nan 8.190 nan 0.000 0.482 166 R N 3.315 123.783 120.500 -0.053 0.000 2.100 166 R HA -0.014 4.341 4.340 0.025 0.000 0.220 166 R C 1.798 178.142 176.300 0.073 0.000 1.091 166 R CA 0.699 56.708 56.100 -0.151 0.000 0.986 166 R CB -0.059 29.983 30.300 -0.430 0.000 0.888 166 R HN 0.723 nan 8.270 nan 0.000 0.444 167 E N -0.116 120.096 120.200 0.020 0.000 2.204 167 E HA -0.089 4.276 4.350 0.025 0.000 0.195 167 E C -0.139 176.283 176.600 -0.295 0.000 0.990 167 E CA 1.040 57.357 56.400 -0.138 0.000 0.821 167 E CB -0.094 29.456 29.700 -0.250 0.000 0.750 167 E HN 0.280 nan 8.360 nan 0.000 0.477 168 Y N -0.973 119.388 120.300 0.101 0.000 2.468 168 Y HA 0.469 5.033 4.550 0.023 0.000 0.342 168 Y C 0.146 176.174 175.900 0.213 0.000 1.021 168 Y CA -1.295 56.877 58.100 0.119 0.000 1.079 168 Y CB 1.510 40.017 38.460 0.079 0.000 1.226 168 Y HN 0.023 nan 8.280 nan 0.000 0.460 169 C N -0.793 118.711 119.300 0.339 0.000 3.323 169 C HA 0.954 5.429 4.460 0.025 0.000 0.324 169 C C 0.517 175.718 174.990 0.351 0.000 1.428 169 C CA -0.932 58.237 59.018 0.251 0.000 1.368 169 C CB 1.027 28.778 27.740 0.018 0.000 1.731 169 C HN 1.089 nan 8.230 nan 0.000 0.455 170 G N -0.172 108.757 108.800 0.214 0.000 2.651 170 G HA2 0.618 4.593 3.960 0.025 0.000 0.260 170 G HA3 0.618 4.593 3.960 0.025 0.000 0.260 170 G C -0.754 174.302 174.900 0.260 0.000 1.216 170 G CA 0.191 45.465 45.100 0.289 0.000 0.913 170 G HN 1.482 nan 8.290 nan 0.000 0.535 171 H N -3.454 115.752 119.070 0.226 0.000 3.014 171 H HA 0.594 5.165 4.556 0.026 0.000 0.337 171 H C 0.205 175.668 175.328 0.225 0.000 1.320 171 H CA -0.700 55.461 56.048 0.188 0.000 1.128 171 H CB 0.573 30.486 29.762 0.252 0.000 1.862 171 H HN 0.809 nan 8.280 nan 0.000 0.536 172 G N 0.176 109.129 108.800 0.256 0.000 2.636 172 G HA2 0.423 4.398 3.960 0.025 0.000 0.246 172 G HA3 0.423 4.398 3.960 0.025 0.000 0.246 172 G C -0.667 174.402 174.900 0.282 0.000 1.216 172 G CA -0.149 45.097 45.100 0.243 0.000 0.854 172 G HN 0.867 nan 8.290 nan 0.000 0.572 173 I N -0.179 120.517 120.570 0.209 0.000 2.842 173 I HA 0.655 4.840 4.170 0.025 0.000 0.297 173 I C 0.332 176.542 176.117 0.156 0.000 1.380 173 I CA 0.096 61.501 61.300 0.176 0.000 1.018 173 I CB 1.858 39.963 38.000 0.174 0.000 1.311 173 I HN 0.949 nan 8.210 nan 0.000 0.439 174 G N 3.795 112.672 108.800 0.129 0.000 2.680 174 G HA2 0.028 4.003 3.960 0.025 0.000 0.092 174 G HA3 0.028 4.003 3.960 0.025 0.000 0.092 174 G C -0.059 174.920 174.900 0.132 0.000 1.097 174 G CA -0.048 45.191 45.100 0.231 0.000 1.368 174 G HN 0.464 nan 8.290 nan 0.000 0.619 175 Q N 0.514 120.255 119.800 -0.098 0.000 2.230 175 Q HA 0.114 4.469 4.340 0.025 0.000 0.202 175 Q C 1.271 177.273 176.000 0.005 0.000 0.963 175 Q CA 1.054 56.709 55.803 -0.247 0.000 0.866 175 Q CB 0.100 28.655 28.738 -0.305 0.000 0.931 175 Q HN 0.429 nan 8.270 nan 0.000 0.452 176 G N -0.681 108.086 108.800 -0.055 0.000 2.412 176 G HA2 0.235 4.210 3.960 0.025 0.000 0.318 176 G HA3 0.235 4.210 3.960 0.025 0.000 0.318 176 G C -0.253 174.387 174.900 -0.433 0.000 1.146 176 G CA -0.555 44.483 45.100 -0.104 0.000 0.882 176 G HN 0.022 nan 8.290 nan 0.000 0.501 177 F N 0.654 120.188 119.950 -0.694 0.000 2.098 177 F HA 0.119 4.661 4.527 0.025 0.000 0.294 177 F C 0.860 176.276 175.800 -0.640 0.000 1.107 177 F CA 0.681 58.151 58.000 -0.882 0.000 1.234 177 F CB -0.334 38.251 39.000 -0.691 0.000 1.002 177 F HN 0.423 nan 8.300 nan 0.000 0.472 178 H N 0.422 119.515 119.070 0.037 0.000 2.725 178 H HA 0.370 4.941 4.556 0.024 0.000 0.283 178 H C -0.468 174.914 175.328 0.089 0.000 1.110 178 H CA -0.527 55.495 56.048 -0.044 0.000 1.289 178 H CB 0.523 30.139 29.762 -0.243 0.000 1.400 178 H HN 0.181 nan 8.280 nan 0.000 0.493 179 E N 1.380 121.723 120.200 0.238 0.000 2.285 179 E HA 0.248 4.613 4.350 0.025 0.000 0.254 179 E C -0.248 176.451 176.600 0.164 0.000 1.011 179 E CA -1.033 55.469 56.400 0.171 0.000 0.873 179 E CB 1.643 31.428 29.700 0.141 0.000 1.229 179 E HN 0.503 nan 8.360 nan 0.000 0.422 180 E N 1.592 121.856 120.200 0.107 0.000 2.390 180 E HA 0.125 4.490 4.350 0.025 0.000 0.261 180 E C -2.075 174.565 176.600 0.068 0.000 1.076 180 E CA -1.396 55.047 56.400 0.071 0.000 0.905 180 E CB 0.593 30.317 29.700 0.040 0.000 0.984 180 E HN 0.203 nan 8.360 nan 0.000 0.427 181 P HA 0.135 nan 4.420 nan 0.000 0.289 181 P C -1.166 176.126 177.300 -0.014 0.000 1.300 181 P CA -0.703 62.379 63.100 -0.031 0.000 0.828 181 P CB 0.752 32.376 31.700 -0.126 0.000 1.235 182 Q N -0.315 119.462 119.800 -0.037 0.000 2.288 182 Q HA 0.335 4.690 4.340 0.025 0.000 0.258 182 Q C -0.730 175.199 176.000 -0.117 0.000 0.957 182 Q CA -0.427 55.358 55.803 -0.030 0.000 0.919 182 Q CB 0.894 29.605 28.738 -0.044 0.000 1.185 182 Q HN 0.145 nan 8.270 nan 0.000 0.408 183 V N 5.280 125.121 119.914 -0.122 0.000 2.277 183 V HA 0.145 4.280 4.120 0.025 0.000 0.269 183 V C -0.287 175.588 176.094 -0.365 0.000 1.036 183 V CA -0.566 61.596 62.300 -0.230 0.000 0.821 183 V CB 0.572 32.294 31.823 -0.168 0.000 1.052 183 V HN 0.606 nan 8.190 nan 0.000 0.462 184 L N 4.238 125.258 121.223 -0.339 0.000 2.416 184 L HA 0.283 4.638 4.340 0.025 0.000 0.272 184 L C 1.019 177.662 176.870 -0.379 0.000 1.161 184 L CA 0.540 55.150 54.840 -0.384 0.000 0.845 184 L CB 0.165 41.920 42.059 -0.507 0.000 1.119 184 L HN 0.587 nan 8.230 nan 0.000 0.464 185 H N 2.646 121.799 119.070 0.139 0.000 2.567 185 H HA 0.240 4.808 4.556 0.021 0.000 0.294 185 H C -0.984 174.514 175.328 0.283 0.000 1.050 185 H CA -0.087 56.080 56.048 0.198 0.000 1.168 185 H CB -0.314 29.578 29.762 0.217 0.000 1.422 185 H HN 0.569 nan 8.280 nan 0.000 0.562 186 Y N -3.599 116.762 120.300 0.102 0.000 2.689 186 Y HA 0.388 4.953 4.550 0.025 0.000 0.333 186 Y C -1.094 174.833 175.900 0.046 0.000 1.190 186 Y CA -1.931 56.219 58.100 0.084 0.000 1.063 186 Y CB 0.944 39.452 38.460 0.080 0.000 1.294 186 Y HN -0.224 nan 8.280 nan 0.000 0.466 187 D N 1.506 121.991 120.400 0.141 0.000 2.383 187 D HA 0.353 5.008 4.640 0.025 0.000 0.252 187 D C -0.991 175.298 176.300 -0.017 0.000 1.166 187 D CA 0.733 54.749 54.000 0.027 0.000 0.879 187 D CB 1.180 42.029 40.800 0.081 0.000 1.164 187 D HN 0.701 nan 8.370 nan 0.000 0.462 188 S N 3.140 118.763 115.700 -0.129 0.000 2.572 188 S HA 0.298 4.784 4.470 0.025 0.000 0.274 188 S C 0.723 175.279 174.600 -0.073 0.000 1.150 188 S CA -0.781 57.358 58.200 -0.101 0.000 0.944 188 S CB 0.870 63.920 63.200 -0.249 0.000 1.071 188 S HN 0.470 nan 8.310 nan 0.000 0.479 189 R N 2.410 122.894 120.500 -0.026 0.000 2.241 189 R HA -0.018 4.337 4.340 0.025 0.000 0.224 189 R C 1.342 177.619 176.300 -0.037 0.000 1.101 189 R CA 1.394 57.479 56.100 -0.024 0.000 0.995 189 R CB -0.052 30.244 30.300 -0.006 0.000 0.870 189 R HN 0.696 nan 8.270 nan 0.000 0.463 190 E N 0.216 120.388 120.200 -0.047 0.000 2.274 190 E HA -0.043 4.322 4.350 0.025 0.000 0.194 190 E C 0.017 176.574 176.600 -0.072 0.000 0.996 190 E CA 0.671 57.040 56.400 -0.052 0.000 0.840 190 E CB 0.151 29.822 29.700 -0.048 0.000 0.772 190 E HN 0.153 nan 8.360 nan 0.000 0.491 191 T N 1.415 115.909 114.554 -0.099 0.000 2.814 191 T HA 0.180 4.545 4.350 0.025 0.000 0.297 191 T C -0.167 174.482 174.700 -0.085 0.000 0.956 191 T CA -0.093 61.941 62.100 -0.112 0.000 1.123 191 T CB 0.356 69.131 68.868 -0.155 0.000 0.902 191 T HN 0.080 nan 8.240 nan 0.000 0.528 192 N N 2.717 121.370 118.700 -0.078 0.000 2.751 192 N HA 0.399 5.154 4.740 0.025 0.000 0.238 192 N C -1.755 173.718 175.510 -0.063 0.000 1.351 192 N CA -0.236 52.777 53.050 -0.061 0.000 0.751 192 N CB 0.691 39.151 38.487 -0.045 0.000 1.342 192 N HN 0.277 nan 8.380 nan 0.000 0.540 193 V N 2.338 122.208 119.914 -0.075 0.000 2.569 193 V HA 0.391 4.526 4.120 0.025 0.000 0.301 193 V C -0.134 175.920 176.094 -0.068 0.000 1.044 193 V CA -0.723 61.531 62.300 -0.077 0.000 0.874 193 V CB 1.808 33.562 31.823 -0.115 0.000 1.002 193 V HN 0.127 nan 8.190 nan 0.000 0.424 194 V N 5.784 125.671 119.914 -0.044 0.000 2.439 194 V HA 0.401 4.536 4.120 0.025 0.000 0.282 194 V C 0.005 176.089 176.094 -0.017 0.000 1.039 194 V CA -0.604 61.679 62.300 -0.029 0.000 0.913 194 V CB 1.548 33.361 31.823 -0.018 0.000 0.983 194 V HN 0.534 nan 8.190 nan 0.000 0.460 195 L N 5.551 126.772 121.223 -0.002 0.000 2.417 195 L HA 0.470 4.825 4.340 0.025 0.000 0.268 195 L C 0.225 177.123 176.870 0.046 0.000 1.158 195 L CA 0.191 55.054 54.840 0.039 0.000 0.819 195 L CB 0.727 42.836 42.059 0.083 0.000 1.112 195 L HN 0.825 nan 8.230 nan 0.000 0.458 196 K N 1.770 122.210 120.400 0.068 0.000 2.508 196 K HA 0.700 5.035 4.320 0.025 0.000 0.260 196 K C -2.963 173.678 176.600 0.067 0.000 0.949 196 K CA -1.935 54.385 56.287 0.055 0.000 0.834 196 K CB 1.813 34.336 32.500 0.039 0.000 1.365 196 K HN 0.128 nan 8.250 nan 0.000 0.437 197 P HA 0.061 nan 4.420 nan 0.000 0.268 197 P C 0.561 177.889 177.300 0.046 0.000 1.205 197 P CA 1.006 64.132 63.100 0.044 0.000 0.771 197 P CB 0.703 32.420 31.700 0.029 0.000 0.858 198 G N 1.065 109.891 108.800 0.042 0.000 2.194 198 G HA2 -0.238 3.737 3.960 0.025 0.000 0.236 198 G HA3 -0.238 3.737 3.960 0.025 0.000 0.236 198 G C 0.141 175.084 174.900 0.072 0.000 0.987 198 G CA -0.273 44.854 45.100 0.045 0.000 0.635 198 G HN 0.459 nan 8.290 nan 0.000 0.520 199 M N 2.000 121.662 119.600 0.103 0.000 2.235 199 M HA 0.493 4.988 4.480 0.025 0.000 0.351 199 M C 0.606 176.994 176.300 0.147 0.000 1.178 199 M CA 0.663 56.064 55.300 0.169 0.000 1.143 199 M CB 1.169 33.924 32.600 0.259 0.000 1.530 199 M HN 0.404 nan 8.290 nan 0.000 0.461 200 T N 0.989 115.646 114.554 0.173 0.000 2.841 200 T HA 0.803 5.168 4.350 0.025 0.000 0.285 200 T C -0.831 173.970 174.700 0.168 0.000 0.991 200 T CA -0.759 61.373 62.100 0.053 0.000 0.966 200 T CB 0.948 69.851 68.868 0.058 0.000 0.962 200 T HN 0.609 nan 8.240 nan 0.000 0.438 201 F N -1.080 118.880 119.950 0.016 0.000 2.779 201 F HA 0.829 5.369 4.527 0.023 0.000 0.316 201 F C -0.471 175.299 175.800 -0.050 0.000 1.164 201 F CA -1.174 56.810 58.000 -0.027 0.000 0.924 201 F CB 0.940 39.932 39.000 -0.014 0.000 1.348 201 F HN 0.718 nan 8.300 nan 0.000 0.467 202 T N -0.370 114.247 114.554 0.105 0.000 2.945 202 T HA 0.817 5.182 4.350 0.025 0.000 0.286 202 T C -0.801 174.058 174.700 0.264 0.000 1.025 202 T CA -0.656 61.470 62.100 0.043 0.000 1.039 202 T CB 1.617 70.383 68.868 -0.169 0.000 1.068 202 T HN 0.716 nan 8.240 nan 0.000 0.497 203 I N 2.097 122.825 120.570 0.263 0.000 2.466 203 I HA 0.402 4.587 4.170 0.025 0.000 0.289 203 I C -0.283 176.009 176.117 0.291 0.000 1.026 203 I CA -0.736 60.789 61.300 0.376 0.000 1.078 203 I CB 1.899 40.099 38.000 0.333 0.000 1.249 203 I HN 0.968 nan 8.210 nan 0.000 0.429 204 E N 6.028 126.413 120.200 0.310 0.000 3.711 204 E HA 0.269 4.634 4.350 0.025 0.000 0.267 204 E C -2.905 173.506 176.600 -0.315 0.000 1.198 204 E CA -1.575 54.861 56.400 0.059 0.000 1.150 204 E CB 0.626 30.447 29.700 0.201 0.000 1.297 204 E HN 0.188 nan 8.360 nan 0.000 0.399 205 P HA -0.003 nan 4.420 nan 0.000 0.265 205 P C -0.440 176.732 177.300 -0.214 0.000 1.193 205 P CA 0.294 62.973 63.100 -0.702 0.000 0.765 205 P CB 0.683 32.187 31.700 -0.327 0.000 0.823 206 M N 2.662 122.197 119.600 -0.108 0.000 2.167 206 M HA 0.374 4.869 4.480 0.025 0.000 0.333 206 M C -0.623 175.668 176.300 -0.015 0.000 1.030 206 M CA -0.796 54.480 55.300 -0.040 0.000 0.963 206 M CB 1.880 34.471 32.600 -0.015 0.000 1.589 206 M HN 0.009 nan 8.290 nan 0.000 0.431 207 V N 3.146 123.036 119.914 -0.040 0.000 2.604 207 V HA 0.500 4.635 4.120 0.025 0.000 0.305 207 V C -0.509 175.511 176.094 -0.123 0.000 1.043 207 V CA -0.955 61.316 62.300 -0.047 0.000 0.888 207 V CB 2.028 33.828 31.823 -0.038 0.000 0.995 207 V HN 0.747 nan 8.190 nan 0.000 0.429 208 N N 2.171 120.811 118.700 -0.100 0.000 2.405 208 N HA 0.576 5.331 4.740 0.025 0.000 0.299 208 N C 0.837 176.234 175.510 -0.188 0.000 1.075 208 N CA -0.116 52.858 53.050 -0.127 0.000 0.884 208 N CB 2.052 40.511 38.487 -0.047 0.000 1.194 208 N HN 0.735 nan 8.380 nan 0.000 0.491 209 A N 1.402 124.067 122.820 -0.258 0.000 1.969 209 A HA 0.106 4.441 4.320 0.025 0.000 0.218 209 A C 1.296 178.939 177.584 0.099 0.000 1.169 209 A CA 1.723 53.633 52.037 -0.211 0.000 0.635 209 A CB -0.629 18.276 19.000 -0.158 0.000 0.810 209 A HN 0.637 nan 8.150 nan 0.000 0.445 210 G N -0.634 108.187 108.800 0.034 0.000 3.182 210 G HA2 0.451 4.426 3.960 0.025 0.000 0.167 210 G HA3 0.451 4.426 3.960 0.025 0.000 0.167 210 G C -0.276 174.654 174.900 0.049 0.000 1.537 210 G CA -0.447 44.684 45.100 0.053 0.000 1.046 210 G HN 0.305 nan 8.290 nan 0.000 0.580 211 K N 0.087 120.502 120.400 0.025 0.000 2.107 211 K HA 0.266 4.602 4.320 0.025 0.000 0.251 211 K C 1.467 178.071 176.600 0.007 0.000 1.012 211 K CA -0.147 56.150 56.287 0.016 0.000 0.920 211 K CB 1.411 33.916 32.500 0.008 0.000 1.033 211 K HN 0.513 nan 8.250 nan 0.000 0.478 212 K N 0.039 120.438 120.400 -0.001 0.000 2.288 212 K HA -0.032 4.304 4.320 0.025 0.000 0.201 212 K C -0.408 176.185 176.600 -0.012 0.000 1.048 212 K CA 0.874 57.154 56.287 -0.011 0.000 0.956 212 K CB 0.059 32.538 32.500 -0.034 0.000 0.746 212 K HN 0.356 nan 8.250 nan 0.000 0.461 213 E N 1.971 122.164 120.200 -0.010 0.000 2.452 213 E HA 0.089 4.454 4.350 0.025 0.000 0.261 213 E C 0.097 176.699 176.600 0.004 0.000 0.987 213 E CA 0.206 56.603 56.400 -0.006 0.000 0.926 213 E CB 0.450 30.145 29.700 -0.008 0.000 0.934 213 E HN 0.459 nan 8.360 nan 0.000 0.452 214 I N -2.330 118.249 120.570 0.015 0.000 3.108 214 I HA 0.925 5.110 4.170 0.025 0.000 0.312 214 I C -0.281 175.854 176.117 0.029 0.000 1.095 214 I CA -1.430 59.887 61.300 0.028 0.000 1.000 214 I CB 2.022 40.057 38.000 0.059 0.000 1.229 214 I HN 0.346 nan 8.210 nan 0.000 0.454 215 R N 1.171 121.689 120.500 0.031 0.000 2.584 215 R HA 0.673 5.028 4.340 0.025 0.000 0.276 215 R C -0.919 175.404 176.300 0.038 0.000 1.046 215 R CA -0.636 55.481 56.100 0.029 0.000 0.906 215 R CB 0.882 31.192 30.300 0.016 0.000 1.215 215 R HN 0.773 nan 8.270 nan 0.000 0.449 216 T N 4.731 119.311 114.554 0.044 0.000 2.780 216 T HA 0.433 4.798 4.350 0.025 0.000 0.294 216 T C 0.710 175.431 174.700 0.035 0.000 0.949 216 T CA -0.405 61.725 62.100 0.050 0.000 1.074 216 T CB 0.413 69.310 68.868 0.049 0.000 0.910 216 T HN 0.554 nan 8.240 nan 0.000 0.501 217 M N 2.728 122.357 119.600 0.048 0.000 2.163 217 M HA 0.254 4.749 4.480 0.025 0.000 0.305 217 M C 1.861 178.181 176.300 0.034 0.000 1.166 217 M CA -0.255 55.071 55.300 0.043 0.000 1.132 217 M CB -0.131 32.506 32.600 0.061 0.000 1.413 217 M HN 0.773 nan 8.290 nan 0.000 0.478 218 K N 0.842 121.259 120.400 0.029 0.000 2.362 218 K HA -0.133 4.202 4.320 0.025 0.000 0.200 218 K C 0.960 177.576 176.600 0.027 0.000 1.046 218 K CA 1.856 58.154 56.287 0.018 0.000 0.952 218 K CB -1.271 31.238 32.500 0.014 0.000 0.753 218 K HN 0.835 nan 8.250 nan 0.000 0.466 219 D N -1.631 118.805 120.400 0.061 0.000 2.350 219 D HA 0.056 4.711 4.640 0.025 0.000 0.216 219 D C 1.275 177.630 176.300 0.092 0.000 0.968 219 D CA 1.026 55.088 54.000 0.104 0.000 0.894 219 D CB -0.471 40.424 40.800 0.157 0.000 0.909 219 D HN 0.691 nan 8.370 nan 0.000 0.520 220 G N -1.110 107.694 108.800 0.007 0.000 2.148 220 G HA2 -0.304 3.671 3.960 0.025 0.000 0.254 220 G HA3 -0.304 3.671 3.960 0.025 0.000 0.254 220 G C 0.392 175.104 174.900 -0.314 0.000 0.981 220 G CA 0.457 45.454 45.100 -0.172 0.000 0.670 220 G HN 0.428 nan 8.290 nan 0.000 0.528 221 W N -0.806 120.564 121.300 0.116 0.000 4.545 221 W HA 0.286 4.960 4.660 0.024 0.000 0.198 221 W C 1.262 177.897 176.519 0.193 0.000 1.012 221 W CA 0.521 57.980 57.345 0.189 0.000 1.903 221 W CB -0.072 29.519 29.460 0.219 0.000 0.746 221 W HN 0.165 nan 8.180 nan 0.000 0.948 222 T N 2.919 117.700 114.554 0.377 0.000 2.908 222 T HA 0.252 4.617 4.350 0.025 0.000 0.301 222 T C -0.141 174.627 174.700 0.115 0.000 1.019 222 T CA 0.377 62.607 62.100 0.216 0.000 1.152 222 T CB 0.762 69.723 68.868 0.155 0.000 0.966 222 T HN -0.310 nan 8.240 nan 0.000 0.540 223 V N 4.483 124.412 119.914 0.025 0.000 2.555 223 V HA 0.529 4.664 4.120 0.025 0.000 0.302 223 V C 0.046 176.120 176.094 -0.034 0.000 1.038 223 V CA -0.784 61.502 62.300 -0.023 0.000 0.887 223 V CB 1.976 33.714 31.823 -0.142 0.000 0.991 223 V HN 0.762 nan 8.190 nan 0.000 0.434 224 K N 1.256 121.650 120.400 -0.010 0.000 2.444 224 K HA 0.644 4.979 4.320 0.025 0.000 0.252 224 K C -0.237 176.356 176.600 -0.011 0.000 0.993 224 K CA -0.758 55.520 56.287 -0.015 0.000 0.847 224 K CB 2.146 34.645 32.500 -0.002 0.000 1.340 224 K HN 0.814 nan 8.250 nan 0.000 0.446 225 T N -1.080 113.463 114.554 -0.017 0.000 2.918 225 T HA 0.164 4.529 4.350 0.025 0.000 0.302 225 T C 1.314 176.012 174.700 -0.005 0.000 1.045 225 T CA -0.125 61.967 62.100 -0.013 0.000 1.114 225 T CB 1.227 70.082 68.868 -0.021 0.000 0.965 225 T HN 0.669 nan 8.240 nan 0.000 0.540 226 K N 1.442 121.842 120.400 -0.001 0.000 2.097 226 K HA -0.073 4.262 4.320 0.025 0.000 0.205 226 K C 1.532 178.132 176.600 -0.000 0.000 1.050 226 K CA 1.629 57.917 56.287 0.001 0.000 0.938 226 K CB -1.062 31.438 32.500 0.001 0.000 0.718 226 K HN 0.964 nan 8.250 nan 0.000 0.442 227 D N -1.621 118.779 120.400 -0.001 0.000 2.328 227 D HA 0.030 4.685 4.640 0.025 0.000 0.221 227 D C 0.213 176.512 176.300 -0.001 0.000 1.072 227 D CA 0.223 54.223 54.000 0.000 0.000 0.850 227 D CB 0.118 40.919 40.800 0.003 0.000 0.922 227 D HN 0.120 nan 8.370 nan 0.000 0.516 228 R N -1.173 119.325 120.500 -0.005 0.000 3.953 228 R HA -0.160 4.195 4.340 0.025 0.000 0.340 228 R C 0.782 177.075 176.300 -0.011 0.000 1.195 228 R CA 0.790 56.886 56.100 -0.007 0.000 0.929 228 R CB -3.465 26.833 30.300 -0.003 0.000 1.402 228 R HN 0.785 nan 8.270 nan 0.000 0.540 229 S N -0.371 115.320 115.700 -0.014 0.000 2.624 229 S HA 0.641 5.126 4.470 0.025 0.000 0.263 229 S C 0.829 175.403 174.600 -0.043 0.000 1.287 229 S CA -0.953 57.235 58.200 -0.021 0.000 0.990 229 S CB 0.845 64.035 63.200 -0.015 0.000 0.950 229 S HN 0.422 nan 8.310 nan 0.000 0.561 230 L N 1.519 122.705 121.223 -0.061 0.000 2.452 230 L HA 0.430 4.785 4.340 0.025 0.000 0.267 230 L C 0.668 177.466 176.870 -0.120 0.000 1.188 230 L CA -0.224 54.566 54.840 -0.084 0.000 0.821 230 L CB 1.078 43.080 42.059 -0.095 0.000 1.102 230 L HN 0.805 nan 8.230 nan 0.000 0.470 231 S N 1.048 116.681 115.700 -0.112 0.000 2.541 231 S HA 0.847 5.332 4.470 0.025 0.000 0.280 231 S C -0.938 173.587 174.600 -0.125 0.000 1.112 231 S CA -0.393 57.733 58.200 -0.124 0.000 0.925 231 S CB 1.741 64.884 63.200 -0.094 0.000 1.067 231 S HN 0.729 nan 8.310 nan 0.000 0.479 232 A N 2.899 125.639 122.820 -0.134 0.000 2.469 232 A HA 0.894 5.229 4.320 0.025 0.000 0.299 232 A C -0.992 176.534 177.584 -0.097 0.000 1.098 232 A CA -0.638 51.326 52.037 -0.122 0.000 0.737 232 A CB 1.933 20.872 19.000 -0.103 0.000 1.312 232 A HN 0.799 nan 8.150 nan 0.000 0.414 233 Q N -0.025 119.693 119.800 -0.138 0.000 2.391 233 Q HA 0.626 4.981 4.340 0.025 0.000 0.279 233 Q C -2.370 173.511 176.000 -0.200 0.000 1.028 233 Q CA -0.440 55.303 55.803 -0.100 0.000 0.836 233 Q CB 1.937 30.613 28.738 -0.104 0.000 1.414 233 Q HN 0.748 nan 8.270 nan 0.000 0.397 234 Y N 0.356 120.587 120.300 -0.115 0.000 2.553 234 Y HA 0.496 5.061 4.550 0.026 0.000 0.347 234 Y C -0.773 175.054 175.900 -0.121 0.000 1.019 234 Y CA -0.666 57.347 58.100 -0.145 0.000 1.032 234 Y CB 2.603 40.950 38.460 -0.188 0.000 1.284 234 Y HN 0.661 nan 8.280 nan 0.000 0.466 235 E N 1.729 121.929 120.200 0.000 0.000 2.308 235 E HA 0.424 4.789 4.350 0.025 0.000 0.275 235 E C -1.986 174.549 176.600 -0.108 0.000 0.890 235 E CA -0.676 55.726 56.400 0.005 0.000 0.754 235 E CB 1.447 31.185 29.700 0.064 0.000 1.207 235 E HN 0.671 nan 8.360 nan 0.000 0.426 236 H N 1.248 120.387 119.070 0.115 0.000 2.895 236 H HA 0.387 4.957 4.556 0.023 0.000 0.373 236 H C -0.982 174.366 175.328 0.033 0.000 1.174 236 H CA -0.550 55.545 56.048 0.079 0.000 1.144 236 H CB 2.400 32.206 29.762 0.074 0.000 1.793 236 H HN 0.425 nan 8.280 nan 0.000 0.551 237 T N 3.926 118.580 114.554 0.168 0.000 2.795 237 T HA 0.533 4.898 4.350 0.025 0.000 0.282 237 T C 0.633 175.299 174.700 -0.057 0.000 0.980 237 T CA -0.567 61.553 62.100 0.033 0.000 1.012 237 T CB 0.220 69.119 68.868 0.052 0.000 0.936 237 T HN 0.458 nan 8.240 nan 0.000 0.457 238 I N 0.023 120.476 120.570 -0.194 0.000 3.145 238 I HA 0.907 5.092 4.170 0.025 0.000 0.313 238 I C -1.127 174.816 176.117 -0.291 0.000 1.122 238 I CA -1.381 59.768 61.300 -0.251 0.000 0.987 238 I CB 2.121 39.922 38.000 -0.333 0.000 1.236 238 I HN 0.367 nan 8.210 nan 0.000 0.453 239 V N 3.727 123.514 119.914 -0.211 0.000 2.540 239 V HA 0.500 4.635 4.120 0.025 0.000 0.302 239 V C -0.438 175.582 176.094 -0.124 0.000 1.035 239 V CA -0.554 61.658 62.300 -0.147 0.000 0.873 239 V CB 1.997 33.773 31.823 -0.079 0.000 0.992 239 V HN 0.605 nan 8.190 nan 0.000 0.428 240 V N 6.936 126.809 119.914 -0.070 0.000 2.508 240 V HA 0.373 4.508 4.120 0.025 0.000 0.281 240 V C 0.906 177.004 176.094 0.006 0.000 1.041 240 V CA 0.580 62.878 62.300 -0.002 0.000 1.016 240 V CB 1.060 32.935 31.823 0.085 0.000 0.984 240 V HN 1.101 nan 8.190 nan 0.000 0.478 241 T N 0.378 114.936 114.554 0.007 0.000 2.893 241 T HA 0.286 4.651 4.350 0.025 0.000 0.279 241 T C 0.800 175.512 174.700 0.021 0.000 0.991 241 T CA -0.637 61.466 62.100 0.006 0.000 0.950 241 T CB 1.130 69.994 68.868 -0.006 0.000 1.223 241 T HN 0.487 nan 8.240 nan 0.000 0.585 242 D N 1.126 121.535 120.400 0.015 0.000 2.178 242 D HA -0.095 4.560 4.640 0.025 0.000 0.201 242 D C 1.307 177.626 176.300 0.031 0.000 0.980 242 D CA 1.342 55.354 54.000 0.019 0.000 0.842 242 D CB -0.075 40.732 40.800 0.012 0.000 0.948 242 D HN 0.775 nan 8.370 nan 0.000 0.472 243 N N -0.956 117.768 118.700 0.040 0.000 2.305 243 N HA 0.192 4.947 4.740 0.025 0.000 0.248 243 N C 0.702 176.299 175.510 0.145 0.000 1.290 243 N CA 0.107 53.201 53.050 0.073 0.000 0.873 243 N CB 1.514 40.033 38.487 0.053 0.000 1.261 243 N HN 0.165 nan 8.380 nan 0.000 0.504 244 G N 0.285 109.160 108.800 0.125 0.000 2.601 244 G HA2 0.299 4.274 3.960 0.025 0.000 0.080 244 G HA3 0.299 4.274 3.960 0.025 0.000 0.080 244 G C -1.590 173.357 174.900 0.079 0.000 1.046 244 G CA 0.099 45.317 45.100 0.197 0.000 1.143 244 G HN 0.749 nan 8.290 nan 0.000 0.507 245 C N -0.959 118.355 119.300 0.024 0.000 3.318 245 C HA 0.898 5.373 4.460 0.025 0.000 0.322 245 C C -1.052 173.897 174.990 -0.069 0.000 1.398 245 C CA -0.522 58.477 59.018 -0.032 0.000 1.339 245 C CB 1.312 29.023 27.740 -0.049 0.000 1.668 245 C HN 1.123 nan 8.230 nan 0.000 0.462 246 E N 0.825 120.969 120.200 -0.093 0.000 2.234 246 E HA 0.655 5.020 4.350 0.025 0.000 0.266 246 E C -1.421 175.100 176.600 -0.132 0.000 0.877 246 E CA -0.634 55.704 56.400 -0.104 0.000 0.758 246 E CB 1.506 31.155 29.700 -0.085 0.000 1.170 246 E HN 0.704 nan 8.360 nan 0.000 0.415 247 I N 6.268 126.744 120.570 -0.157 0.000 2.301 247 I HA 0.085 4.270 4.170 0.025 0.000 0.292 247 I C 1.127 177.148 176.117 -0.161 0.000 1.046 247 I CA -0.160 61.020 61.300 -0.201 0.000 1.282 247 I CB 0.858 38.666 38.000 -0.320 0.000 1.409 247 I HN 0.639 nan 8.210 nan 0.000 0.484 248 L N 4.317 125.475 121.223 -0.109 0.000 2.313 248 L HA -0.052 4.303 4.340 0.025 0.000 0.214 248 L C 1.703 178.562 176.870 -0.019 0.000 1.119 248 L CA 0.900 55.705 54.840 -0.058 0.000 0.809 248 L CB -0.531 41.507 42.059 -0.035 0.000 0.933 248 L HN 0.736 nan 8.230 nan 0.000 0.449 249 T N -2.572 111.986 114.554 0.007 0.000 3.243 249 T HA 0.280 4.645 4.350 0.025 0.000 0.264 249 T C 0.097 174.867 174.700 0.117 0.000 1.000 249 T CA -0.404 61.767 62.100 0.119 0.000 0.901 249 T CB -0.189 68.842 68.868 0.272 0.000 1.083 249 T HN -0.074 nan 8.240 nan 0.000 0.559 250 L N 2.388 123.568 121.223 -0.072 0.000 2.485 250 L HA 0.390 4.746 4.340 0.025 0.000 0.275 250 L C 0.384 177.292 176.870 0.063 0.000 1.207 250 L CA 0.311 55.106 54.840 -0.074 0.000 0.855 250 L CB 0.384 42.356 42.059 -0.145 0.000 1.114 250 L HN 0.251 nan 8.230 nan 0.000 0.485 251 R N 1.996 122.570 120.500 0.122 0.000 2.875 251 R HA 0.334 4.689 4.340 0.025 0.000 0.251 251 R C 1.138 177.479 176.300 0.069 0.000 1.123 251 R CA -0.844 55.317 56.100 0.102 0.000 1.064 251 R CB 1.249 31.624 30.300 0.125 0.000 1.205 251 R HN 0.388 nan 8.270 nan 0.000 0.503 252 K N 0.697 121.131 120.400 0.057 0.000 2.209 252 K HA -0.115 4.220 4.320 0.025 0.000 0.204 252 K C 1.115 177.742 176.600 0.046 0.000 1.048 252 K CA 1.867 58.179 56.287 0.042 0.000 0.940 252 K CB -0.575 31.947 32.500 0.037 0.000 0.729 252 K HN 0.751 nan 8.250 nan 0.000 0.451 253 D N -0.265 120.171 120.400 0.061 0.000 2.340 253 D HA -0.027 4.628 4.640 0.025 0.000 0.220 253 D C -0.079 176.276 176.300 0.091 0.000 1.039 253 D CA -0.002 54.035 54.000 0.062 0.000 0.866 253 D CB -0.204 40.626 40.800 0.050 0.000 0.913 253 D HN 0.172 nan 8.370 nan 0.000 0.523 254 D N 1.249 121.721 120.400 0.120 0.000 2.372 254 D HA 0.039 4.694 4.640 0.025 0.000 0.243 254 D C 0.980 177.346 176.300 0.111 0.000 1.121 254 D CA 0.575 54.691 54.000 0.193 0.000 0.898 254 D CB 1.619 42.532 40.800 0.188 0.000 1.202 254 D HN 0.157 nan 8.370 nan 0.000 0.428 255 T N -0.504 114.144 114.554 0.157 0.000 3.215 255 T HA 0.328 4.693 4.350 0.025 0.000 0.271 255 T C 0.590 175.215 174.700 -0.125 0.000 1.012 255 T CA -0.441 61.687 62.100 0.047 0.000 0.899 255 T CB -0.065 68.872 68.868 0.115 0.000 1.089 255 T HN 0.272 nan 8.240 nan 0.000 0.552 256 I N 2.066 122.439 120.570 -0.328 0.000 2.562 256 I HA 0.556 4.741 4.170 0.025 0.000 0.301 256 I C -2.495 173.450 176.117 -0.286 0.000 1.003 256 I CA -2.946 58.066 61.300 -0.479 0.000 1.127 256 I CB 2.229 39.614 38.000 -1.026 0.000 1.304 256 I HN -0.061 nan 8.210 nan 0.000 0.446 257 P HA 0.213 nan 4.420 nan 0.000 0.274 257 P C -0.153 177.037 177.300 -0.184 0.000 1.231 257 P CA -0.319 62.679 63.100 -0.170 0.000 0.790 257 P CB 1.054 32.668 31.700 -0.143 0.000 0.951 258 A N 2.856 125.587 122.820 -0.148 0.000 1.930 258 A HA -0.013 4.322 4.320 0.025 0.000 0.217 258 A C 0.961 178.462 177.584 -0.138 0.000 1.175 258 A CA 1.264 53.212 52.037 -0.148 0.000 0.627 258 A CB -0.510 18.424 19.000 -0.111 0.000 0.815 258 A HN 0.470 nan 8.150 nan 0.000 0.443 259 I N 0.537 121.034 120.570 -0.122 0.000 2.362 259 I HA 0.404 4.589 4.170 0.025 0.000 0.289 259 I C -0.896 175.144 176.117 -0.129 0.000 0.994 259 I CA -0.516 60.717 61.300 -0.110 0.000 1.158 259 I CB 1.198 39.146 38.000 -0.088 0.000 1.315 259 I HN 0.079 nan 8.210 nan 0.000 0.451 260 I N 4.888 125.377 120.570 -0.135 0.000 2.339 260 I HA 0.297 4.482 4.170 0.025 0.000 0.290 260 I C 0.262 176.246 176.117 -0.221 0.000 0.994 260 I CA -0.098 61.089 61.300 -0.188 0.000 1.191 260 I CB 1.612 39.507 38.000 -0.175 0.000 1.343 260 I HN 0.455 nan 8.210 nan 0.000 0.458 261 S N 4.862 120.392 115.700 -0.284 0.000 2.482 261 S HA 0.535 5.020 4.470 0.025 0.000 0.303 261 S C -0.727 173.648 174.600 -0.375 0.000 1.091 261 S CA -0.626 57.436 58.200 -0.231 0.000 1.057 261 S CB 0.959 64.082 63.200 -0.127 0.000 1.031 261 S HN 0.436 nan 8.310 nan 0.000 0.485 262 H N 1.326 120.383 119.070 -0.023 0.000 2.529 262 H HA 0.732 5.306 4.556 0.031 0.000 0.348 262 H C 0.127 175.447 175.328 -0.014 0.000 1.152 262 H CA -0.193 55.845 56.048 -0.017 0.000 1.202 262 H CB 1.630 31.384 29.762 -0.012 0.000 1.562 262 H HN 0.850 nan 8.280 nan 0.000 0.515 263 D N 0.000 120.460 120.400 0.099 0.000 6.856 263 D HA 0.000 4.655 4.640 0.025 0.000 0.175 263 D CA 0.000 54.031 54.000 0.051 0.000 0.868 263 D CB 0.000 40.812 40.800 0.021 0.000 0.688 263 D HN 0.000 nan 8.370 nan 0.000 0.683