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 1c27_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 0.000 177.605 177.584 0.035 0.000 1.274 2 A CA 0.000 52.053 52.037 0.026 0.000 0.836 2 A CB 0.000 19.015 19.000 0.025 0.000 0.831 3 I N 2.681 123.270 120.570 0.032 0.000 2.322 3 I HA 0.220 4.406 4.170 0.026 0.000 0.292 3 I C 0.976 177.127 176.117 0.055 0.000 1.060 3 I CA -0.214 61.112 61.300 0.043 0.000 1.309 3 I CB 1.519 39.538 38.000 0.032 0.000 1.415 3 I HN 0.375 nan 8.210 nan 0.000 0.492 4 S N 8.196 123.938 115.700 0.071 0.000 2.531 4 S HA 0.325 4.811 4.470 0.026 0.000 0.279 4 S C -0.275 174.379 174.600 0.089 0.000 1.305 4 S CA -0.568 57.679 58.200 0.079 0.000 1.058 4 S CB 0.374 63.627 63.200 0.089 0.000 0.899 4 S HN 0.390 nan 8.310 nan 0.000 0.493 5 I N 3.554 124.172 120.570 0.079 0.000 2.377 5 I HA 0.388 4.574 4.170 0.026 0.000 0.293 5 I C 0.028 176.194 176.117 0.082 0.000 0.987 5 I CA -0.808 60.538 61.300 0.077 0.000 1.185 5 I CB 1.566 39.601 38.000 0.059 0.000 1.341 5 I HN 0.639 nan 8.210 nan 0.000 0.455 6 K N 3.125 123.575 120.400 0.083 0.000 2.205 6 K HA 0.311 4.647 4.320 0.026 0.000 0.279 6 K C 0.270 176.899 176.600 0.049 0.000 1.027 6 K CA -0.192 56.145 56.287 0.083 0.000 0.932 6 K CB 0.850 33.399 32.500 0.081 0.000 1.032 6 K HN 0.557 nan 8.250 nan 0.000 0.466 7 T N 2.486 117.068 114.554 0.047 0.000 2.788 7 T HA 0.169 4.535 4.350 0.026 0.000 0.287 7 T C -1.626 173.069 174.700 -0.009 0.000 1.007 7 T CA -2.131 59.983 62.100 0.023 0.000 1.005 7 T CB 0.460 69.347 68.868 0.032 0.000 1.012 7 T HN 0.305 nan 8.240 nan 0.000 0.530 8 P HA -0.016 nan 4.420 nan 0.000 0.218 8 P C 0.905 178.166 177.300 -0.065 0.000 1.149 8 P CA 1.050 64.128 63.100 -0.037 0.000 0.817 8 P CB 0.143 31.828 31.700 -0.026 0.000 0.785 9 E N -0.335 119.830 120.200 -0.058 0.000 2.072 9 E HA -0.148 4.218 4.350 0.026 0.000 0.191 9 E C 1.780 178.273 176.600 -0.178 0.000 0.985 9 E CA 1.054 57.404 56.400 -0.084 0.000 0.801 9 E CB -1.034 28.642 29.700 -0.040 0.000 0.750 9 E HN 0.213 nan 8.360 nan 0.000 0.452 10 D N 0.363 120.665 120.400 -0.164 0.000 2.104 10 D HA -0.153 4.503 4.640 0.026 0.000 0.194 10 D C 1.903 177.922 176.300 -0.469 0.000 0.994 10 D CA 0.934 54.719 54.000 -0.358 0.000 0.830 10 D CB -0.223 40.559 40.800 -0.030 0.000 0.959 10 D HN 0.175 nan 8.370 nan 0.000 0.452 11 I N 0.815 121.251 120.570 -0.222 0.000 2.361 11 I HA -0.193 3.993 4.170 0.026 0.000 0.251 11 I C 2.294 178.297 176.117 -0.189 0.000 1.133 11 I CA 0.868 62.066 61.300 -0.171 0.000 1.413 11 I CB -0.002 37.944 38.000 -0.090 0.000 1.073 11 I HN -0.132 nan 8.210 nan 0.000 0.424 12 E N 1.084 121.168 120.200 -0.192 0.000 2.150 12 E HA -0.165 4.201 4.350 0.026 0.000 0.193 12 E C 2.059 178.543 176.600 -0.193 0.000 0.985 12 E CA 1.173 57.480 56.400 -0.155 0.000 0.814 12 E CB 0.041 29.669 29.700 -0.120 0.000 0.752 12 E HN 0.412 nan 8.360 nan 0.000 0.466 13 K N -0.386 119.811 120.400 -0.339 0.000 2.103 13 K HA 0.045 4.381 4.320 0.026 0.000 0.204 13 K C 2.147 178.584 176.600 -0.271 0.000 1.052 13 K CA 0.930 56.997 56.287 -0.366 0.000 0.945 13 K CB -0.026 32.078 32.500 -0.660 0.000 0.722 13 K HN 0.158 nan 8.250 nan 0.000 0.443 14 M N -0.080 119.335 119.600 -0.308 0.000 2.319 14 M HA -0.087 4.409 4.480 0.026 0.000 0.265 14 M C 2.083 178.353 176.300 -0.049 0.000 1.068 14 M CA 1.215 56.462 55.300 -0.088 0.000 1.118 14 M CB -0.318 32.256 32.600 -0.042 0.000 1.395 14 M HN 0.082 nan 8.290 nan 0.000 0.435 15 R N 0.306 120.757 120.500 -0.082 0.000 2.115 15 R HA -0.066 4.290 4.340 0.026 0.000 0.230 15 R C 2.092 178.371 176.300 -0.035 0.000 1.111 15 R CA 0.934 57.000 56.100 -0.057 0.000 0.976 15 R CB 0.038 30.295 30.300 -0.070 0.000 0.870 15 R HN 0.180 nan 8.270 nan 0.000 0.445 16 V N 0.261 120.151 119.914 -0.040 0.000 2.323 16 V HA -0.142 3.994 4.120 0.026 0.000 0.244 16 V C 2.295 178.391 176.094 0.003 0.000 1.041 16 V CA 1.828 64.117 62.300 -0.018 0.000 1.025 16 V CB -0.371 31.438 31.823 -0.023 0.000 0.656 16 V HN 0.449 nan 8.190 nan 0.000 0.451 17 A N 0.407 123.234 122.820 0.013 0.000 1.933 17 A HA -0.083 4.252 4.320 0.026 0.000 0.218 17 A C 2.356 179.959 177.584 0.031 0.000 1.175 17 A CA 1.906 53.960 52.037 0.028 0.000 0.628 17 A CB -1.077 17.960 19.000 0.062 0.000 0.814 17 A HN 0.534 nan 8.150 nan 0.000 0.444 18 G N -0.706 108.113 108.800 0.031 0.000 2.402 18 G HA2 -0.194 3.781 3.960 0.026 0.000 0.216 18 G HA3 -0.194 3.781 3.960 0.026 0.000 0.216 18 G C 1.704 176.630 174.900 0.044 0.000 1.162 18 G CA 1.094 46.217 45.100 0.039 0.000 0.777 18 G HN 0.476 nan 8.290 nan 0.000 0.539 19 R N 0.443 120.961 120.500 0.029 0.000 2.092 19 R HA 0.177 4.533 4.340 0.026 0.000 0.231 19 R C 2.540 178.874 176.300 0.057 0.000 1.119 19 R CA 0.857 56.979 56.100 0.037 0.000 0.970 19 R CB -0.834 29.479 30.300 0.022 0.000 0.864 19 R HN 0.392 nan 8.270 nan 0.000 0.440 20 L N -0.330 120.923 121.223 0.050 0.000 2.046 20 L HA -0.118 4.237 4.340 0.026 0.000 0.208 20 L C 2.400 179.320 176.870 0.084 0.000 1.077 20 L CA 1.535 56.414 54.840 0.064 0.000 0.747 20 L CB -0.712 41.366 42.059 0.033 0.000 0.896 20 L HN 0.298 nan 8.230 nan 0.000 0.432 21 A N -0.050 122.808 122.820 0.064 0.000 1.898 21 A HA -0.135 4.201 4.320 0.026 0.000 0.216 21 A C 2.523 180.159 177.584 0.088 0.000 1.181 21 A CA 1.608 53.685 52.037 0.067 0.000 0.620 21 A CB -0.620 18.411 19.000 0.051 0.000 0.819 21 A HN 0.408 nan 8.150 nan 0.000 0.442 22 A N -0.438 122.439 122.820 0.094 0.000 1.933 22 A HA -0.188 4.148 4.320 0.026 0.000 0.218 22 A C 1.986 179.629 177.584 0.098 0.000 1.175 22 A CA 1.782 53.883 52.037 0.106 0.000 0.628 22 A CB -0.520 18.544 19.000 0.107 0.000 0.814 22 A HN 0.654 nan 8.150 nan 0.000 0.444 23 E N -0.282 119.980 120.200 0.102 0.000 2.110 23 E HA -0.133 4.233 4.350 0.026 0.000 0.193 23 E C 1.842 178.482 176.600 0.066 0.000 0.988 23 E CA 1.293 57.760 56.400 0.110 0.000 0.804 23 E CB -0.114 29.689 29.700 0.172 0.000 0.745 23 E HN 0.364 nan 8.360 nan 0.000 0.458 24 V N 1.182 121.149 119.914 0.088 0.000 2.343 24 V HA -0.270 3.866 4.120 0.026 0.000 0.247 24 V C 2.330 178.426 176.094 0.004 0.000 1.051 24 V CA 1.426 63.732 62.300 0.009 0.000 1.036 24 V CB -0.402 31.469 31.823 0.081 0.000 0.654 24 V HN 0.349 nan 8.190 nan 0.000 0.451 25 L N -0.460 120.812 121.223 0.082 0.000 2.093 25 L HA -0.165 4.191 4.340 0.026 0.000 0.208 25 L C 2.528 179.507 176.870 0.180 0.000 1.085 25 L CA 1.567 56.509 54.840 0.170 0.000 0.755 25 L CB -0.592 41.565 42.059 0.164 0.000 0.904 25 L HN 0.391 nan 8.230 nan 0.000 0.435 26 E N -0.361 119.897 120.200 0.097 0.000 2.107 26 E HA -0.214 4.152 4.350 0.026 0.000 0.191 26 E C 2.225 178.852 176.600 0.045 0.000 0.982 26 E CA 0.866 57.317 56.400 0.084 0.000 0.809 26 E CB -0.098 29.637 29.700 0.058 0.000 0.756 26 E HN 0.334 nan 8.360 nan 0.000 0.459 27 M N 0.910 120.483 119.600 -0.044 0.000 2.117 27 M HA -0.141 4.355 4.480 0.026 0.000 0.262 27 M C 2.179 178.475 176.300 -0.007 0.000 1.065 27 M CA 1.330 56.552 55.300 -0.130 0.000 1.114 27 M CB -0.205 32.100 32.600 -0.491 0.000 1.361 27 M HN 0.146 nan 8.290 nan 0.000 0.408 28 I N 1.028 121.602 120.570 0.008 0.000 2.676 28 I HA -0.187 3.999 4.170 0.026 0.000 0.259 28 I C 2.172 178.321 176.117 0.053 0.000 1.194 28 I CA 1.053 62.391 61.300 0.062 0.000 1.473 28 I CB -0.497 37.447 38.000 -0.092 0.000 1.096 28 I HN 0.431 nan 8.210 nan 0.000 0.443 29 E N 1.231 121.468 120.200 0.062 0.000 2.086 29 E HA -0.256 4.109 4.350 0.026 0.000 0.205 29 E C -0.660 175.926 176.600 -0.023 0.000 1.027 29 E CA 2.117 58.568 56.400 0.084 0.000 0.830 29 E CB -0.954 28.902 29.700 0.260 0.000 0.751 29 E HN 0.363 nan 8.360 nan 0.000 0.456 30 P HA -0.149 nan 4.420 nan 0.000 0.225 30 P C 0.370 177.492 177.300 -0.297 0.000 1.148 30 P CA 1.314 64.272 63.100 -0.238 0.000 0.779 30 P CB -0.265 31.205 31.700 -0.383 0.000 0.780 31 Y N -1.076 119.157 120.300 -0.112 0.000 2.511 31 Y HA 0.072 4.638 4.550 0.026 0.000 0.279 31 Y C 1.189 177.005 175.900 -0.140 0.000 1.157 31 Y CA -0.196 57.834 58.100 -0.115 0.000 1.300 31 Y CB -0.192 38.192 38.460 -0.127 0.000 1.052 31 Y HN -0.324 nan 8.280 nan 0.000 0.529 32 V N 4.186 124.070 119.914 -0.049 0.000 2.326 32 V HA 0.100 4.236 4.120 0.026 0.000 0.249 32 V C -0.095 175.969 176.094 -0.049 0.000 1.114 32 V CA -0.179 62.050 62.300 -0.119 0.000 1.028 32 V CB -1.151 30.489 31.823 -0.305 0.000 1.170 32 V HN 0.234 nan 8.190 nan 0.000 0.494 33 K N 4.274 124.658 120.400 -0.026 0.000 2.533 33 K HA 0.691 5.026 4.320 0.026 0.000 0.272 33 K C -3.304 173.291 176.600 -0.008 0.000 0.985 33 K CA -2.377 53.903 56.287 -0.013 0.000 0.876 33 K CB 1.777 34.270 32.500 -0.013 0.000 1.452 33 K HN 0.054 nan 8.250 nan 0.000 0.439 34 P HA 0.010 nan 4.420 nan 0.000 0.265 34 P C 0.605 177.903 177.300 -0.003 0.000 1.193 34 P CA 1.202 64.301 63.100 -0.003 0.000 0.765 34 P CB 0.508 32.208 31.700 -0.000 0.000 0.823 35 G N 1.305 110.102 108.800 -0.004 0.000 2.232 35 G HA2 -0.226 3.750 3.960 0.026 0.000 0.226 35 G HA3 -0.226 3.750 3.960 0.026 0.000 0.226 35 G C 0.078 174.975 174.900 -0.005 0.000 0.996 35 G CA 0.007 45.105 45.100 -0.004 0.000 0.626 35 G HN 0.693 nan 8.290 nan 0.000 0.509 36 V N 2.692 122.602 119.914 -0.007 0.000 2.686 36 V HA 0.648 4.784 4.120 0.026 0.000 0.295 36 V C 0.995 177.076 176.094 -0.021 0.000 1.055 36 V CA 0.659 62.953 62.300 -0.010 0.000 1.050 36 V CB 1.465 33.286 31.823 -0.003 0.000 0.984 36 V HN 1.296 nan 8.190 nan 0.000 0.482 37 S N 3.389 119.074 115.700 -0.025 0.000 2.672 37 S HA 0.264 4.750 4.470 0.026 0.000 0.276 37 S C 1.215 175.791 174.600 -0.040 0.000 1.207 37 S CA 0.108 58.291 58.200 -0.028 0.000 1.002 37 S CB 1.346 64.530 63.200 -0.027 0.000 0.998 37 S HN 1.083 nan 8.310 nan 0.000 0.542 38 T N -2.022 112.511 114.554 -0.035 0.000 2.951 38 T HA 0.099 4.465 4.350 0.026 0.000 0.268 38 T C 1.940 176.611 174.700 -0.047 0.000 1.073 38 T CA 0.869 62.945 62.100 -0.041 0.000 1.134 38 T CB -1.189 67.664 68.868 -0.025 0.000 0.884 38 T HN 0.813 nan 8.240 nan 0.000 0.479 39 G N 1.622 110.396 108.800 -0.044 0.000 2.422 39 G HA2 -0.143 3.833 3.960 0.026 0.000 0.218 39 G HA3 -0.143 3.833 3.960 0.026 0.000 0.218 39 G C 1.485 176.348 174.900 -0.061 0.000 1.146 39 G CA 0.688 45.758 45.100 -0.049 0.000 0.769 39 G HN 0.651 nan 8.290 nan 0.000 0.547 40 E N 0.074 120.234 120.200 -0.066 0.000 2.107 40 E HA 0.047 4.413 4.350 0.026 0.000 0.191 40 E C 2.514 179.036 176.600 -0.129 0.000 0.982 40 E CA 0.234 56.583 56.400 -0.086 0.000 0.809 40 E CB -0.162 29.494 29.700 -0.074 0.000 0.756 40 E HN 0.360 nan 8.360 nan 0.000 0.459 41 L N 1.085 122.234 121.223 -0.124 0.000 2.046 41 L HA -0.214 4.142 4.340 0.026 0.000 0.208 41 L C 2.341 179.128 176.870 -0.139 0.000 1.077 41 L CA 1.479 56.222 54.840 -0.161 0.000 0.747 41 L CB -0.346 41.630 42.059 -0.137 0.000 0.896 41 L HN 0.155 nan 8.230 nan 0.000 0.432 42 D N -0.029 120.315 120.400 -0.092 0.000 2.117 42 D HA -0.195 4.461 4.640 0.026 0.000 0.197 42 D C 2.314 178.571 176.300 -0.071 0.000 0.987 42 D CA 1.311 55.273 54.000 -0.063 0.000 0.829 42 D CB 0.160 40.935 40.800 -0.041 0.000 0.961 42 D HN 0.123 nan 8.370 nan 0.000 0.460 43 R N -0.134 120.315 120.500 -0.085 0.000 2.092 43 R HA -0.007 4.349 4.340 0.026 0.000 0.231 43 R C 2.565 178.804 176.300 -0.102 0.000 1.119 43 R CA 1.055 57.106 56.100 -0.081 0.000 0.970 43 R CB -0.336 29.918 30.300 -0.077 0.000 0.864 43 R HN 0.346 nan 8.270 nan 0.000 0.440 44 I N 0.356 120.825 120.570 -0.168 0.000 2.226 44 I HA -0.355 3.831 4.170 0.026 0.000 0.245 44 I C 2.429 178.470 176.117 -0.127 0.000 1.100 44 I CA 1.066 62.231 61.300 -0.224 0.000 1.374 44 I CB -0.403 37.309 38.000 -0.481 0.000 1.057 44 I HN 0.249 nan 8.210 nan 0.000 0.413 45 C N 0.367 119.600 119.300 -0.112 0.000 2.413 45 C HA -0.195 4.281 4.460 0.026 0.000 0.277 45 C C 2.766 177.770 174.990 0.023 0.000 1.228 45 C CA 1.307 60.303 59.018 -0.036 0.000 1.731 45 C CB -1.492 26.224 27.740 -0.039 0.000 2.042 45 C HN 0.582 nan 8.230 nan 0.000 0.468 46 N N 0.827 119.521 118.700 -0.010 0.000 2.104 46 N HA -0.177 4.579 4.740 0.026 0.000 0.190 46 N C 1.076 176.579 175.510 -0.012 0.000 1.024 46 N CA 1.898 54.942 53.050 -0.010 0.000 0.853 46 N CB -0.302 38.170 38.487 -0.024 0.000 1.008 46 N HN 0.480 nan 8.380 nan 0.000 0.424 47 D N -0.213 120.180 120.400 -0.012 0.000 2.097 47 D HA -0.156 4.500 4.640 0.026 0.000 0.195 47 D C 1.668 177.963 176.300 -0.009 0.000 0.989 47 D CA 0.823 54.812 54.000 -0.017 0.000 0.827 47 D CB -0.706 40.082 40.800 -0.020 0.000 0.966 47 D HN 0.405 nan 8.370 nan 0.000 0.456 48 Y N 1.167 121.413 120.300 -0.092 0.000 2.097 48 Y HA -0.236 4.330 4.550 0.026 0.000 0.282 48 Y C 2.310 178.150 175.900 -0.101 0.000 1.152 48 Y CA 1.430 59.479 58.100 -0.085 0.000 1.136 48 Y CB -0.225 38.198 38.460 -0.061 0.000 0.975 48 Y HN -0.095 nan 8.280 nan 0.000 0.498 49 I N -1.090 119.481 120.570 0.002 0.000 2.118 49 I HA -0.381 3.805 4.170 0.026 0.000 0.241 49 I C 2.158 178.170 176.117 -0.175 0.000 1.070 49 I CA 1.673 62.927 61.300 -0.077 0.000 1.327 49 I CB -0.603 37.390 38.000 -0.010 0.000 1.034 49 I HN 0.129 nan 8.210 nan 0.000 0.405 50 V N 0.963 120.789 119.914 -0.146 0.000 2.302 50 V HA -0.181 3.955 4.120 0.026 0.000 0.243 50 V C 1.974 177.884 176.094 -0.306 0.000 1.036 50 V CA 1.850 64.052 62.300 -0.163 0.000 1.020 50 V CB -0.687 31.083 31.823 -0.089 0.000 0.657 50 V HN 0.439 nan 8.190 nan 0.000 0.453 51 N N -0.449 118.069 118.700 -0.303 0.000 2.333 51 N HA -0.044 4.711 4.740 0.026 0.000 0.178 51 N C 1.712 176.863 175.510 -0.599 0.000 1.018 51 N CA 0.817 53.642 53.050 -0.374 0.000 0.882 51 N CB 0.061 38.448 38.487 -0.168 0.000 0.984 51 N HN 0.516 nan 8.380 nan 0.000 0.434 52 E N 1.086 120.943 120.200 -0.571 0.000 2.110 52 E HA 0.061 4.426 4.350 0.026 0.000 0.193 52 E C 1.737 177.982 176.600 -0.593 0.000 0.950 52 E CA 0.397 56.450 56.400 -0.577 0.000 0.840 52 E CB -0.162 29.118 29.700 -0.700 0.000 0.809 52 E HN 0.370 nan 8.360 nan 0.000 0.465 53 Q N 0.093 119.528 119.800 -0.608 0.000 2.297 53 Q HA -0.065 4.291 4.340 0.026 0.000 0.204 53 Q C -0.254 175.647 176.000 -0.166 0.000 0.962 53 Q CA 0.509 56.109 55.803 -0.338 0.000 0.879 53 Q CB 0.017 28.596 28.738 -0.266 0.000 0.947 53 Q HN 0.356 nan 8.270 nan 0.000 0.462 54 H N -1.948 117.044 119.070 -0.131 0.000 2.839 54 H HA -0.155 4.417 4.556 0.026 0.000 0.298 54 H C -0.188 175.098 175.328 -0.071 0.000 1.224 54 H CA 0.689 56.685 56.048 -0.086 0.000 1.144 54 H CB -1.740 27.980 29.762 -0.070 0.000 1.372 54 H HN 0.402 nan 8.280 nan 0.000 0.408 55 A N -0.357 122.440 122.820 -0.039 0.000 2.637 55 A HA 0.855 5.191 4.320 0.026 0.000 0.258 55 A C -0.038 177.515 177.584 -0.052 0.000 1.250 55 A CA -0.076 51.938 52.037 -0.039 0.000 0.931 55 A CB 2.037 21.007 19.000 -0.051 0.000 1.488 55 A HN 0.094 nan 8.150 nan 0.000 0.464 56 V N -0.289 119.583 119.914 -0.069 0.000 2.971 56 V HA 0.545 4.681 4.120 0.026 0.000 0.309 56 V C -0.017 176.019 176.094 -0.097 0.000 1.130 56 V CA -0.308 61.948 62.300 -0.073 0.000 0.964 56 V CB 2.173 33.955 31.823 -0.069 0.000 1.029 56 V HN 1.072 nan 8.190 nan 0.000 0.427 57 S N 3.150 118.805 115.700 -0.075 0.000 2.513 57 S HA 0.533 5.019 4.470 0.026 0.000 0.276 57 S C 1.061 175.592 174.600 -0.115 0.000 1.254 57 S CA 0.224 58.372 58.200 -0.088 0.000 1.053 57 S CB 1.583 64.758 63.200 -0.041 0.000 0.958 57 S HN 1.146 nan 8.310 nan 0.000 0.491 58 A N 3.717 126.407 122.820 -0.216 0.000 2.119 58 A HA 0.089 4.425 4.320 0.026 0.000 0.216 58 A C 2.032 179.547 177.584 -0.115 0.000 1.152 58 A CA 0.709 52.592 52.037 -0.258 0.000 0.708 58 A CB -1.001 17.649 19.000 -0.584 0.000 0.805 58 A HN 0.949 nan 8.150 nan 0.000 0.460 59 C N -1.082 118.166 119.300 -0.087 0.000 2.457 59 C HA 0.112 4.588 4.460 0.026 0.000 0.278 59 C C 1.163 176.268 174.990 0.192 0.000 1.309 59 C CA -0.397 58.627 59.018 0.010 0.000 1.735 59 C CB -1.436 26.215 27.740 -0.148 0.000 1.992 59 C HN 0.549 nan 8.230 nan 0.000 0.493 60 L N 2.122 123.434 121.223 0.149 0.000 2.742 60 L HA 0.368 4.724 4.340 0.026 0.000 0.275 60 L C 1.206 178.163 176.870 0.144 0.000 1.141 60 L CA 1.357 56.282 54.840 0.143 0.000 0.987 60 L CB -0.886 41.211 42.059 0.064 0.000 1.319 60 L HN 0.599 nan 8.230 nan 0.000 0.478 61 G N 3.537 112.437 108.800 0.168 0.000 2.213 61 G HA2 -0.346 3.630 3.960 0.026 0.000 0.236 61 G HA3 -0.346 3.630 3.960 0.026 0.000 0.236 61 G C 0.197 175.220 174.900 0.205 0.000 0.991 61 G CA 0.139 45.327 45.100 0.148 0.000 0.629 61 G HN 0.692 nan 8.290 nan 0.000 0.517 62 Y N 3.488 123.878 120.300 0.150 0.000 2.770 62 Y HA 0.306 4.871 4.550 0.026 0.000 0.342 62 Y C 1.541 177.613 175.900 0.287 0.000 1.221 62 Y CA 0.964 59.163 58.100 0.165 0.000 1.560 62 Y CB -0.393 38.228 38.460 0.268 0.000 1.213 62 Y HN 0.480 nan 8.280 nan 0.000 0.525 63 H N 3.463 122.476 119.070 -0.094 0.000 2.921 63 H HA -0.231 4.341 4.556 0.026 0.000 0.281 63 H C 1.443 176.950 175.328 0.299 0.000 1.165 63 H CA 1.286 57.354 56.048 0.034 0.000 1.151 63 H CB -1.402 28.350 29.762 -0.015 0.000 1.311 63 H HN 1.141 nan 8.280 nan 0.000 0.361 64 G N -0.879 108.097 108.800 0.293 0.000 2.176 64 G HA2 -0.346 3.630 3.960 0.026 0.000 0.232 64 G HA3 -0.346 3.630 3.960 0.026 0.000 0.232 64 G C 0.076 175.127 174.900 0.252 0.000 0.986 64 G CA 0.129 45.397 45.100 0.281 0.000 0.643 64 G HN 0.555 nan 8.290 nan 0.000 0.522 65 Y N 2.968 123.314 120.300 0.076 0.000 2.802 65 Y HA 0.307 4.873 4.550 0.028 0.000 0.333 65 Y C -0.543 175.259 175.900 -0.164 0.000 1.244 65 Y CA -0.108 57.794 58.100 -0.328 0.000 1.558 65 Y CB 1.048 39.191 38.460 -0.529 0.000 1.233 65 Y HN 0.102 nan 8.280 nan 0.000 0.547 66 P HA 0.026 nan 4.420 nan 0.000 0.251 66 P C -0.478 176.612 177.300 -0.350 0.000 1.223 66 P CA 0.822 63.700 63.100 -0.371 0.000 0.796 66 P CB 0.588 32.084 31.700 -0.341 0.000 1.068 67 K N -1.227 118.873 120.400 -0.499 0.000 2.279 67 K HA 0.446 4.782 4.320 0.026 0.000 0.238 67 K C 1.049 177.734 176.600 0.141 0.000 1.084 67 K CA -0.770 55.428 56.287 -0.149 0.000 0.885 67 K CB 0.536 32.934 32.500 -0.170 0.000 1.319 67 K HN -0.355 nan 8.250 nan 0.000 0.494 68 S N -0.327 115.432 115.700 0.098 0.000 2.470 68 S HA 0.055 4.541 4.470 0.026 0.000 0.222 68 S C 0.761 175.407 174.600 0.077 0.000 1.024 68 S CA 0.025 58.273 58.200 0.080 0.000 0.931 68 S CB 0.223 63.435 63.200 0.021 0.000 0.791 68 S HN 0.453 nan 8.310 nan 0.000 0.513 69 V N -2.078 117.898 119.914 0.104 0.000 3.160 69 V HA 0.675 4.811 4.120 0.026 0.000 0.310 69 V C -1.104 175.050 176.094 0.100 0.000 1.181 69 V CA -1.361 60.971 62.300 0.055 0.000 1.047 69 V CB 1.324 33.163 31.823 0.027 0.000 1.068 69 V HN 0.061 nan 8.190 nan 0.000 0.441 70 C N 2.210 121.533 119.300 0.039 0.000 2.303 70 C HA 0.758 5.234 4.460 0.026 0.000 0.326 70 C C -0.017 175.018 174.990 0.076 0.000 1.285 70 C CA -0.340 58.724 59.018 0.077 0.000 1.675 70 C CB -0.260 27.503 27.740 0.037 0.000 2.289 70 C HN 0.740 nan 8.230 nan 0.000 0.512 71 I N 3.146 123.766 120.570 0.083 0.000 2.439 71 I HA 0.277 4.463 4.170 0.026 0.000 0.283 71 I C -0.256 175.890 176.117 0.049 0.000 1.023 71 I CA 0.285 61.615 61.300 0.050 0.000 1.100 71 I CB 1.279 39.292 38.000 0.021 0.000 1.238 71 I HN 0.586 nan 8.210 nan 0.000 0.445 72 S N 7.178 122.899 115.700 0.035 0.000 2.530 72 S HA 0.596 5.082 4.470 0.026 0.000 0.322 72 S C -0.269 174.333 174.600 0.003 0.000 1.085 72 S CA -0.496 57.717 58.200 0.020 0.000 1.096 72 S CB 1.114 64.318 63.200 0.005 0.000 0.988 72 S HN 0.353 nan 8.310 nan 0.000 0.466 73 I N 3.828 124.401 120.570 0.004 0.000 2.353 73 I HA 0.288 4.474 4.170 0.026 0.000 0.293 73 I C 0.814 176.924 176.117 -0.010 0.000 0.992 73 I CA -0.340 60.959 61.300 -0.002 0.000 1.268 73 I CB 0.627 38.628 38.000 0.001 0.000 1.387 73 I HN 0.588 nan 8.210 nan 0.000 0.478 74 N N 4.102 122.792 118.700 -0.017 0.000 1.758 74 N HA -0.317 4.439 4.740 0.026 0.000 0.152 74 N C 1.374 176.865 175.510 -0.032 0.000 0.558 74 N CA 2.058 55.093 53.050 -0.024 0.000 1.229 74 N CB -0.752 37.727 38.487 -0.015 0.000 1.337 74 N HN 0.825 nan 8.380 nan 0.000 0.432 75 E N 2.769 122.955 120.200 -0.024 0.000 2.478 75 E HA 0.010 4.376 4.350 0.026 0.000 0.198 75 E C 0.299 176.883 176.600 -0.026 0.000 1.046 75 E CA 0.417 56.802 56.400 -0.026 0.000 0.870 75 E CB -0.310 29.380 29.700 -0.016 0.000 0.818 75 E HN 0.377 nan 8.360 nan 0.000 0.527 76 V N 2.394 122.295 119.914 -0.022 0.000 2.508 76 V HA -0.044 4.092 4.120 0.026 0.000 0.281 76 V C 1.702 177.766 176.094 -0.049 0.000 1.041 76 V CA -0.172 62.114 62.300 -0.023 0.000 1.016 76 V CB 1.372 33.193 31.823 -0.002 0.000 0.984 76 V HN 0.011 nan 8.190 nan 0.000 0.478 77 V N 4.202 124.071 119.914 -0.074 0.000 2.283 77 V HA -0.072 4.063 4.120 0.026 0.000 0.243 77 V C 0.829 176.826 176.094 -0.161 0.000 1.039 77 V CA 1.695 63.927 62.300 -0.114 0.000 1.016 77 V CB -0.151 31.597 31.823 -0.125 0.000 0.650 77 V HN 1.085 nan 8.190 nan 0.000 0.449 78 C N -3.222 115.942 119.300 -0.227 0.000 3.306 78 C HA 0.549 5.024 4.460 0.026 0.000 0.335 78 C C 0.292 175.201 174.990 -0.135 0.000 1.382 78 C CA -0.619 58.244 59.018 -0.258 0.000 1.254 78 C CB 0.820 28.199 27.740 -0.601 0.000 1.555 78 C HN 0.740 nan 8.230 nan 0.000 0.463 79 H N -0.822 118.245 119.070 -0.006 0.000 2.861 79 H HA -0.133 4.439 4.556 0.026 0.000 0.289 79 H C 0.963 176.390 175.328 0.166 0.000 1.176 79 H CA 0.445 56.548 56.048 0.091 0.000 1.146 79 H CB -1.392 28.496 29.762 0.211 0.000 1.330 79 H HN 1.235 nan 8.280 nan 0.000 0.379 80 G N 0.805 109.731 108.800 0.210 0.000 2.380 80 G HA2 0.351 4.327 3.960 0.026 0.000 0.242 80 G HA3 0.351 4.327 3.960 0.026 0.000 0.242 80 G C 0.263 175.272 174.900 0.182 0.000 1.298 80 G CA -0.349 44.847 45.100 0.160 0.000 0.878 80 G HN 0.310 nan 8.290 nan 0.000 0.542 81 I N 4.038 124.691 120.570 0.139 0.000 2.352 81 I HA 0.188 4.374 4.170 0.026 0.000 0.290 81 I C -1.763 174.360 176.117 0.010 0.000 1.036 81 I CA -1.735 59.598 61.300 0.054 0.000 1.336 81 I CB 1.653 39.626 38.000 -0.045 0.000 1.407 81 I HN 0.269 nan 8.210 nan 0.000 0.497 82 P HA 0.085 nan 4.420 nan 0.000 0.267 82 P C -1.124 176.151 177.300 -0.041 0.000 1.200 82 P CA 0.118 63.206 63.100 -0.019 0.000 0.772 82 P CB 0.478 32.164 31.700 -0.022 0.000 0.855 83 D N 0.142 120.523 120.400 -0.032 0.000 2.836 83 D HA 0.084 4.740 4.640 0.026 0.000 0.215 83 D C 0.040 176.323 176.300 -0.029 0.000 1.255 83 D CA -0.410 53.571 54.000 -0.033 0.000 0.822 83 D CB 0.752 41.538 40.800 -0.023 0.000 1.656 83 D HN 0.058 nan 8.370 nan 0.000 0.511 84 D N 1.967 122.349 120.400 -0.030 0.000 2.218 84 D HA -0.071 4.584 4.640 0.026 0.000 0.204 84 D C 1.533 177.821 176.300 -0.020 0.000 0.976 84 D CA 1.297 55.281 54.000 -0.027 0.000 0.853 84 D CB 0.187 40.971 40.800 -0.027 0.000 0.939 84 D HN 0.485 nan 8.370 nan 0.000 0.481 85 A N -0.008 122.802 122.820 -0.017 0.000 2.081 85 A HA -0.036 4.299 4.320 0.026 0.000 0.214 85 A C 1.349 178.927 177.584 -0.010 0.000 1.158 85 A CA 0.337 52.367 52.037 -0.012 0.000 0.724 85 A CB 0.186 19.181 19.000 -0.009 0.000 0.826 85 A HN -0.163 nan 8.150 nan 0.000 0.463 86 K N 1.394 121.788 120.400 -0.011 0.000 2.292 86 K HA 0.423 4.759 4.320 0.026 0.000 0.290 86 K C -1.161 175.432 176.600 -0.012 0.000 1.083 86 K CA -0.016 56.266 56.287 -0.008 0.000 0.918 86 K CB -0.270 32.227 32.500 -0.005 0.000 1.089 86 K HN 0.121 nan 8.250 nan 0.000 0.473 87 L N 5.084 126.301 121.223 -0.009 0.000 2.334 87 L HA 0.538 4.894 4.340 0.026 0.000 0.275 87 L C 0.623 177.487 176.870 -0.009 0.000 1.036 87 L CA -1.011 53.822 54.840 -0.010 0.000 0.807 87 L CB 0.969 43.023 42.059 -0.008 0.000 1.231 87 L HN 0.512 nan 8.230 nan 0.000 0.438 88 L N 1.397 122.613 121.223 -0.011 0.000 2.371 88 L HA 0.518 4.874 4.340 0.026 0.000 0.272 88 L C 0.362 177.229 176.870 -0.005 0.000 1.124 88 L CA -0.411 54.423 54.840 -0.009 0.000 0.816 88 L CB 0.970 43.020 42.059 -0.015 0.000 1.129 88 L HN 0.602 nan 8.230 nan 0.000 0.448 89 K N 0.446 120.846 120.400 -0.001 0.000 2.352 89 K HA 0.300 4.636 4.320 0.026 0.000 0.240 89 K C -1.199 175.404 176.600 0.004 0.000 1.017 89 K CA -1.094 55.194 56.287 0.001 0.000 0.851 89 K CB 1.904 34.405 32.500 0.002 0.000 1.261 89 K HN 0.581 nan 8.250 nan 0.000 0.451 90 D N 0.029 120.432 120.400 0.005 0.000 2.455 90 D HA 0.353 5.008 4.640 0.026 0.000 0.241 90 D C 1.270 177.576 176.300 0.010 0.000 1.138 90 D CA 2.465 56.470 54.000 0.008 0.000 0.877 90 D CB 0.455 41.259 40.800 0.007 0.000 1.187 90 D HN 0.798 nan 8.370 nan 0.000 0.451 91 G N 2.504 111.312 108.800 0.013 0.000 2.199 91 G HA2 -0.262 3.713 3.960 0.026 0.000 0.254 91 G HA3 -0.262 3.713 3.960 0.026 0.000 0.254 91 G C 0.185 175.092 174.900 0.011 0.000 0.982 91 G CA 0.039 45.147 45.100 0.013 0.000 0.632 91 G HN 0.570 nan 8.290 nan 0.000 0.529 92 D N 0.731 121.138 120.400 0.011 0.000 2.382 92 D HA 0.498 5.154 4.640 0.026 0.000 0.240 92 D C 1.160 177.469 176.300 0.015 0.000 1.146 92 D CA 0.389 54.394 54.000 0.009 0.000 0.897 92 D CB 0.822 41.627 40.800 0.007 0.000 1.197 92 D HN 0.761 nan 8.370 nan 0.000 0.432 93 I N -1.131 119.443 120.570 0.007 0.000 2.406 93 I HA 0.602 4.788 4.170 0.026 0.000 0.290 93 I C -0.811 175.311 176.117 0.009 0.000 0.999 93 I CA -0.936 60.368 61.300 0.008 0.000 1.124 93 I CB 1.917 39.907 38.000 -0.018 0.000 1.289 93 I HN -0.020 nan 8.210 nan 0.000 0.441 94 V N 6.034 125.973 119.914 0.043 0.000 2.709 94 V HA 0.455 4.591 4.120 0.026 0.000 0.308 94 V C -1.094 175.048 176.094 0.079 0.000 1.062 94 V CA -0.435 61.894 62.300 0.049 0.000 0.901 94 V CB 2.024 33.876 31.823 0.048 0.000 1.003 94 V HN 0.940 nan 8.190 nan 0.000 0.425 95 N N 6.275 124.988 118.700 0.021 0.000 2.426 95 N HA 0.468 5.224 4.740 0.026 0.000 0.275 95 N C -1.136 174.415 175.510 0.068 0.000 1.019 95 N CA -0.316 52.733 53.050 -0.002 0.000 0.941 95 N CB 1.368 39.811 38.487 -0.074 0.000 1.123 95 N HN 0.695 nan 8.380 nan 0.000 0.486 96 I N 2.135 122.786 120.570 0.135 0.000 2.389 96 I HA 0.171 4.356 4.170 0.026 0.000 0.288 96 I C -0.514 175.656 176.117 0.089 0.000 0.999 96 I CA -0.789 60.586 61.300 0.126 0.000 1.129 96 I CB 1.639 39.740 38.000 0.167 0.000 1.288 96 I HN 0.356 nan 8.210 nan 0.000 0.444 97 D N 6.576 127.014 120.400 0.063 0.000 2.381 97 D HA 0.473 5.129 4.640 0.026 0.000 0.235 97 D C -1.030 175.298 176.300 0.046 0.000 1.068 97 D CA -0.221 53.814 54.000 0.060 0.000 0.832 97 D CB 1.918 42.766 40.800 0.079 0.000 1.101 97 D HN 0.092 nan 8.370 nan 0.000 0.515 98 V N 3.006 122.949 119.914 0.048 0.000 2.628 98 V HA 0.624 4.760 4.120 0.026 0.000 0.306 98 V C 0.059 176.154 176.094 0.000 0.000 1.045 98 V CA -0.596 61.718 62.300 0.022 0.000 0.905 98 V CB 2.174 34.020 31.823 0.037 0.000 0.997 98 V HN 0.635 nan 8.190 nan 0.000 0.436 99 T N 3.296 117.807 114.554 -0.072 0.000 2.965 99 T HA 0.504 4.870 4.350 0.026 0.000 0.306 99 T C -0.615 173.960 174.700 -0.208 0.000 0.991 99 T CA -0.318 61.677 62.100 -0.176 0.000 1.001 99 T CB 1.432 70.041 68.868 -0.432 0.000 0.984 99 T HN 0.332 nan 8.240 nan 0.000 0.446 100 V N 4.546 124.370 119.914 -0.150 0.000 2.630 100 V HA 0.593 4.729 4.120 0.026 0.000 0.305 100 V C -0.139 175.819 176.094 -0.227 0.000 1.046 100 V CA -0.942 61.268 62.300 -0.149 0.000 0.934 100 V CB 1.818 33.603 31.823 -0.063 0.000 1.003 100 V HN 0.767 nan 8.190 nan 0.000 0.451 101 I N 3.659 124.074 120.570 -0.258 0.000 2.378 101 I HA 0.585 4.771 4.170 0.026 0.000 0.291 101 I C -0.486 175.544 176.117 -0.145 0.000 0.992 101 I CA -0.729 60.381 61.300 -0.316 0.000 1.154 101 I CB 1.731 39.471 38.000 -0.433 0.000 1.315 101 I HN 0.436 nan 8.210 nan 0.000 0.448 102 K N 5.197 125.554 120.400 -0.070 0.000 2.565 102 K HA 0.308 4.644 4.320 0.026 0.000 0.249 102 K C -0.774 175.865 176.600 0.066 0.000 0.958 102 K CA -0.307 55.978 56.287 -0.004 0.000 0.806 102 K CB 0.854 33.358 32.500 0.007 0.000 1.194 102 K HN 0.513 nan 8.250 nan 0.000 0.434 103 D N 3.687 124.121 120.400 0.057 0.000 2.772 103 D HA -0.183 4.473 4.640 0.026 0.000 0.233 103 D C 0.628 177.026 176.300 0.165 0.000 1.143 103 D CA 2.000 56.068 54.000 0.112 0.000 0.700 103 D CB -1.191 39.692 40.800 0.137 0.000 1.076 103 D HN 1.066 nan 8.370 nan 0.000 0.430 104 G N -1.341 107.475 108.800 0.026 0.000 2.189 104 G HA2 -0.350 3.625 3.960 0.026 0.000 0.267 104 G HA3 -0.350 3.625 3.960 0.026 0.000 0.267 104 G C 0.196 174.948 174.900 -0.247 0.000 0.975 104 G CA 0.482 45.518 45.100 -0.106 0.000 0.644 104 G HN 0.450 nan 8.290 nan 0.000 0.537 105 F N 0.308 120.240 119.950 -0.029 0.000 2.450 105 F HA 0.685 5.228 4.527 0.025 0.000 0.332 105 F C 0.813 176.585 175.800 -0.047 0.000 1.093 105 F CA -0.950 57.071 58.000 0.035 0.000 1.003 105 F CB 1.302 40.325 39.000 0.038 0.000 1.151 105 F HN 0.050 nan 8.300 nan 0.000 0.474 106 H N 0.267 119.397 119.070 0.100 0.000 2.481 106 H HA 0.610 5.183 4.556 0.027 0.000 0.339 106 H C 0.173 175.520 175.328 0.031 0.000 1.131 106 H CA -0.802 55.241 56.048 -0.009 0.000 1.301 106 H CB 1.405 31.115 29.762 -0.087 0.000 1.476 106 H HN 0.728 nan 8.280 nan 0.000 0.529 107 G N 1.267 110.117 108.800 0.083 0.000 2.702 107 G HA2 0.369 4.344 3.960 0.026 0.000 0.295 107 G HA3 0.369 4.344 3.960 0.026 0.000 0.295 107 G C -1.382 173.548 174.900 0.051 0.000 1.446 107 G CA -0.502 44.640 45.100 0.070 0.000 0.983 107 G HN 0.584 nan 8.290 nan 0.000 0.520 108 D N 0.811 121.268 120.400 0.094 0.000 2.492 108 D HA 0.703 5.359 4.640 0.026 0.000 0.248 108 D C -0.429 175.948 176.300 0.128 0.000 1.101 108 D CA -0.209 53.864 54.000 0.120 0.000 0.840 108 D CB 2.189 43.134 40.800 0.242 0.000 1.209 108 D HN 0.348 nan 8.370 nan 0.000 0.524 109 T N 1.063 115.680 114.554 0.106 0.000 2.840 109 T HA 0.679 5.045 4.350 0.026 0.000 0.317 109 T C -1.732 172.995 174.700 0.044 0.000 1.401 109 T CA -0.421 61.726 62.100 0.078 0.000 1.028 109 T CB 0.894 69.825 68.868 0.105 0.000 1.317 109 T HN 0.465 nan 8.240 nan 0.000 0.495 110 S N 2.093 117.784 115.700 -0.015 0.000 2.550 110 S HA 0.859 5.345 4.470 0.026 0.000 0.270 110 S C -1.533 172.976 174.600 -0.153 0.000 1.145 110 S CA -0.904 57.270 58.200 -0.042 0.000 0.852 110 S CB 1.941 65.128 63.200 -0.022 0.000 1.119 110 S HN 1.130 nan 8.310 nan 0.000 0.465 111 K N 0.584 120.837 120.400 -0.245 0.000 2.533 111 K HA 0.653 4.989 4.320 0.026 0.000 0.272 111 K C -1.259 174.950 176.600 -0.652 0.000 0.985 111 K CA -1.105 54.853 56.287 -0.549 0.000 0.876 111 K CB 1.291 33.557 32.500 -0.390 0.000 1.452 111 K HN 0.464 nan 8.250 nan 0.000 0.439 112 M N 1.713 120.740 119.600 -0.957 0.000 2.314 112 M HA 0.445 4.941 4.480 0.026 0.000 0.342 112 M C -1.086 174.965 176.300 -0.415 0.000 1.171 112 M CA -0.520 54.457 55.300 -0.538 0.000 1.098 112 M CB 0.143 32.440 32.600 -0.505 0.000 1.559 112 M HN 0.622 nan 8.290 nan 0.000 0.459 113 F N 2.241 122.128 119.950 -0.105 0.000 2.551 113 F HA 0.573 5.117 4.527 0.028 0.000 0.316 113 F C 0.029 175.810 175.800 -0.031 0.000 1.089 113 F CA -0.686 57.288 58.000 -0.043 0.000 0.915 113 F CB 1.547 40.527 39.000 -0.033 0.000 1.186 113 F HN 0.313 nan 8.300 nan 0.000 0.456 114 I N 3.968 124.639 120.570 0.167 0.000 2.321 114 I HA 0.308 4.494 4.170 0.026 0.000 0.291 114 I C -0.626 175.545 176.117 0.090 0.000 0.998 114 I CA -0.854 60.503 61.300 0.095 0.000 1.227 114 I CB 1.426 39.461 38.000 0.060 0.000 1.368 114 I HN 0.173 nan 8.210 nan 0.000 0.466 115 V N 6.302 126.253 119.914 0.061 0.000 2.432 115 V HA 0.473 4.609 4.120 0.026 0.000 0.271 115 V C 1.143 177.254 176.094 0.028 0.000 1.046 115 V CA 0.337 62.660 62.300 0.039 0.000 0.945 115 V CB 0.271 32.107 31.823 0.021 0.000 0.992 115 V HN 1.135 nan 8.190 nan 0.000 0.471 116 G N 3.907 112.722 108.800 0.025 0.000 2.611 116 G HA2 -0.214 3.762 3.960 0.026 0.000 0.301 116 G HA3 -0.214 3.762 3.960 0.026 0.000 0.301 116 G C 0.386 175.299 174.900 0.021 0.000 1.233 116 G CA 0.329 45.440 45.100 0.018 0.000 0.993 116 G HN 1.302 nan 8.290 nan 0.000 0.553 117 K N 2.963 123.374 120.400 0.017 0.000 2.316 117 K HA 0.679 5.015 4.320 0.026 0.000 0.289 117 K C -1.414 175.197 176.600 0.019 0.000 1.070 117 K CA -0.621 55.676 56.287 0.017 0.000 0.928 117 K CB 0.384 32.892 32.500 0.013 0.000 1.039 117 K HN 0.746 nan 8.250 nan 0.000 0.480 118 P HA 0.213 nan 4.420 nan 0.000 0.274 118 P C -0.032 177.280 177.300 0.020 0.000 1.237 118 P CA -0.214 62.899 63.100 0.022 0.000 0.793 118 P CB 1.160 32.876 31.700 0.026 0.000 0.977 119 T N -0.278 114.287 114.554 0.019 0.000 2.934 119 T HA 0.263 4.628 4.350 0.026 0.000 0.283 119 T C 1.588 176.302 174.700 0.024 0.000 1.005 119 T CA -0.622 61.489 62.100 0.019 0.000 1.041 119 T CB 0.190 69.067 68.868 0.015 0.000 1.042 119 T HN 0.058 nan 8.240 nan 0.000 0.505 120 I N 2.906 123.493 120.570 0.028 0.000 2.202 120 I HA -0.102 4.084 4.170 0.026 0.000 0.242 120 I C 2.712 178.858 176.117 0.049 0.000 1.091 120 I CA 0.977 62.298 61.300 0.036 0.000 1.368 120 I CB -0.965 37.055 38.000 0.034 0.000 1.058 120 I HN 0.762 nan 8.210 nan 0.000 0.410 121 M N 0.885 120.514 119.600 0.048 0.000 2.086 121 M HA -0.093 4.403 4.480 0.026 0.000 0.261 121 M C 2.479 178.794 176.300 0.025 0.000 1.067 121 M CA 2.180 57.516 55.300 0.060 0.000 1.116 121 M CB -1.997 30.631 32.600 0.046 0.000 1.348 121 M HN 0.415 nan 8.290 nan 0.000 0.407 122 G N -0.558 108.248 108.800 0.009 0.000 2.459 122 G HA2 -0.274 3.702 3.960 0.026 0.000 0.217 122 G HA3 -0.274 3.702 3.960 0.026 0.000 0.217 122 G C 1.457 176.360 174.900 0.006 0.000 1.183 122 G CA 1.123 46.218 45.100 -0.007 0.000 0.776 122 G HN 0.586 nan 8.290 nan 0.000 0.552 123 E N 0.191 120.406 120.200 0.025 0.000 2.038 123 E HA -0.223 4.143 4.350 0.026 0.000 0.195 123 E C 2.515 179.144 176.600 0.049 0.000 1.000 123 E CA 1.219 57.640 56.400 0.035 0.000 0.803 123 E CB -0.176 29.546 29.700 0.036 0.000 0.750 123 E HN 0.415 nan 8.360 nan 0.000 0.448 124 R N 0.188 120.730 120.500 0.069 0.000 2.080 124 R HA -0.201 4.154 4.340 0.026 0.000 0.236 124 R C 2.678 179.054 176.300 0.128 0.000 1.137 124 R CA 1.709 57.881 56.100 0.120 0.000 0.943 124 R CB -0.486 29.919 30.300 0.174 0.000 0.846 124 R HN 0.265 nan 8.270 nan 0.000 0.431 125 L N 0.508 121.741 121.223 0.018 0.000 2.042 125 L HA -0.222 4.134 4.340 0.026 0.000 0.210 125 L C 2.175 179.007 176.870 -0.064 0.000 1.076 125 L CA 1.789 56.505 54.840 -0.206 0.000 0.749 125 L CB -0.575 41.228 42.059 -0.426 0.000 0.893 125 L HN 0.357 nan 8.230 nan 0.000 0.432 126 C N -0.695 118.610 119.300 0.010 0.000 2.429 126 C HA -0.130 4.346 4.460 0.026 0.000 0.277 126 C C 2.871 177.930 174.990 0.114 0.000 1.262 126 C CA 1.040 60.126 59.018 0.112 0.000 1.733 126 C CB -1.046 26.759 27.740 0.109 0.000 2.010 126 C HN 0.573 nan 8.230 nan 0.000 0.483 127 R N 0.671 121.205 120.500 0.056 0.000 2.083 127 R HA -0.117 4.239 4.340 0.026 0.000 0.237 127 R C 1.969 178.287 176.300 0.031 0.000 1.137 127 R CA 1.597 57.703 56.100 0.011 0.000 0.951 127 R CB -0.222 30.104 30.300 0.044 0.000 0.851 127 R HN 0.347 nan 8.270 nan 0.000 0.434 128 I N 0.589 121.236 120.570 0.128 0.000 2.315 128 I HA -0.188 3.998 4.170 0.026 0.000 0.248 128 I C 2.091 178.345 176.117 0.227 0.000 1.117 128 I CA 1.462 62.901 61.300 0.233 0.000 1.404 128 I CB -1.378 36.796 38.000 0.290 0.000 1.071 128 I HN 0.219 nan 8.210 nan 0.000 0.419 129 T N 0.172 114.795 114.554 0.115 0.000 2.737 129 T HA -0.234 4.132 4.350 0.026 0.000 0.265 129 T C 1.874 176.538 174.700 -0.059 0.000 1.038 129 T CA 1.432 63.592 62.100 0.100 0.000 1.144 129 T CB -0.178 68.781 68.868 0.152 0.000 0.866 129 T HN 0.368 nan 8.240 nan 0.000 0.434 130 Q N 0.742 120.318 119.800 -0.373 0.000 2.050 130 Q HA -0.150 4.205 4.340 0.026 0.000 0.202 130 Q C 2.205 177.820 176.000 -0.643 0.000 0.980 130 Q CA 1.454 56.712 55.803 -0.908 0.000 0.840 130 Q CB -0.046 27.944 28.738 -1.246 0.000 0.898 130 Q HN 0.591 nan 8.270 nan 0.000 0.424 131 E N -0.072 119.924 120.200 -0.340 0.000 2.118 131 E HA -0.195 4.171 4.350 0.026 0.000 0.195 131 E C 2.075 178.558 176.600 -0.196 0.000 0.992 131 E CA 1.370 57.651 56.400 -0.198 0.000 0.804 131 E CB -0.058 29.661 29.700 0.032 0.000 0.741 131 E HN 0.441 nan 8.360 nan 0.000 0.458 132 S N 0.887 116.579 115.700 -0.013 0.000 2.402 132 S HA -0.132 4.354 4.470 0.026 0.000 0.229 132 S C 2.056 176.665 174.600 0.016 0.000 1.021 132 S CA 0.738 58.953 58.200 0.026 0.000 0.974 132 S CB -0.167 63.215 63.200 0.304 0.000 0.800 132 S HN 0.235 nan 8.310 nan 0.000 0.484 133 L N 0.086 121.308 121.223 -0.002 0.000 2.109 133 L HA 0.137 4.493 4.340 0.026 0.000 0.207 133 L C 2.241 179.241 176.870 0.218 0.000 1.086 133 L CA 1.565 56.459 54.840 0.091 0.000 0.760 133 L CB -0.930 41.165 42.059 0.060 0.000 0.910 133 L HN 0.171 nan 8.230 nan 0.000 0.437 134 Y N -0.002 120.261 120.300 -0.062 0.000 2.181 134 Y HA -0.235 4.328 4.550 0.022 0.000 0.288 134 Y C 2.583 178.437 175.900 -0.076 0.000 1.146 134 Y CA 1.399 59.460 58.100 -0.065 0.000 1.164 134 Y CB -0.963 37.437 38.460 -0.100 0.000 0.982 134 Y HN 0.281 nan 8.280 nan 0.000 0.515 135 L N -0.178 121.068 121.223 0.038 0.000 2.013 135 L HA -0.258 4.097 4.340 0.026 0.000 0.212 135 L C 2.449 179.327 176.870 0.013 0.000 1.073 135 L CA 1.930 56.732 54.840 -0.064 0.000 0.753 135 L CB -0.571 41.336 42.059 -0.255 0.000 0.890 135 L HN 0.157 nan 8.230 nan 0.000 0.432 136 A N -0.093 122.762 122.820 0.059 0.000 1.902 136 A HA -0.190 4.146 4.320 0.026 0.000 0.217 136 A C 2.175 179.825 177.584 0.109 0.000 1.181 136 A CA 1.905 54.004 52.037 0.103 0.000 0.623 136 A CB -0.896 18.198 19.000 0.155 0.000 0.818 136 A HN 0.545 nan 8.150 nan 0.000 0.443 137 L N -1.215 120.070 121.223 0.103 0.000 2.083 137 L HA -0.166 4.189 4.340 0.026 0.000 0.209 137 L C 2.739 179.641 176.870 0.053 0.000 1.083 137 L CA 1.331 56.211 54.840 0.066 0.000 0.752 137 L CB -0.465 41.608 42.059 0.022 0.000 0.899 137 L HN 0.337 nan 8.230 nan 0.000 0.433 138 R N -0.468 120.057 120.500 0.042 0.000 2.237 138 R HA -0.074 4.282 4.340 0.026 0.000 0.219 138 R C 2.062 178.468 176.300 0.176 0.000 1.080 138 R CA 1.033 57.173 56.100 0.067 0.000 0.995 138 R CB -0.123 30.194 30.300 0.028 0.000 0.875 138 R HN 0.419 nan 8.270 nan 0.000 0.462 139 M N -0.077 119.591 119.600 0.114 0.000 2.510 139 M HA 0.045 4.541 4.480 0.026 0.000 0.256 139 M C 0.239 176.562 176.300 0.039 0.000 1.132 139 M CA 0.196 55.531 55.300 0.059 0.000 1.105 139 M CB 0.743 33.366 32.600 0.038 0.000 1.375 139 M HN -0.193 nan 8.290 nan 0.000 0.477 140 V N 4.105 124.091 119.914 0.120 0.000 2.493 140 V HA -0.012 4.124 4.120 0.026 0.000 0.292 140 V C 0.111 176.275 176.094 0.116 0.000 1.016 140 V CA 0.640 63.017 62.300 0.127 0.000 1.097 140 V CB -0.781 31.130 31.823 0.146 0.000 0.947 140 V HN 0.410 nan 8.190 nan 0.000 0.479 141 K N 4.973 125.404 120.400 0.051 0.000 2.660 141 K HA 0.499 4.835 4.320 0.026 0.000 0.285 141 K C -3.413 173.201 176.600 0.024 0.000 0.997 141 K CA -1.838 54.469 56.287 0.034 0.000 0.861 141 K CB 1.714 34.174 32.500 -0.067 0.000 1.469 141 K HN 0.228 nan 8.250 nan 0.000 0.395 142 P HA 0.076 nan 4.420 nan 0.000 0.268 142 P C 0.665 177.967 177.300 0.003 0.000 1.205 142 P CA 1.479 64.595 63.100 0.027 0.000 0.771 142 P CB 0.698 32.416 31.700 0.030 0.000 0.858 143 G N 0.811 109.613 108.800 0.004 0.000 2.258 143 G HA2 -0.261 3.715 3.960 0.026 0.000 0.233 143 G HA3 -0.261 3.715 3.960 0.026 0.000 0.233 143 G C 0.256 175.146 174.900 -0.017 0.000 1.006 143 G CA 0.044 45.140 45.100 -0.008 0.000 0.620 143 G HN 0.663 nan 8.290 nan 0.000 0.511 144 I N 1.627 122.186 120.570 -0.019 0.000 2.662 144 I HA 0.599 4.785 4.170 0.026 0.000 0.291 144 I C 0.573 176.675 176.117 -0.024 0.000 1.046 144 I CA -0.950 60.335 61.300 -0.025 0.000 1.361 144 I CB 1.383 39.364 38.000 -0.033 0.000 1.429 144 I HN 0.388 nan 8.210 nan 0.000 0.558 145 N N 4.728 123.408 118.700 -0.032 0.000 2.455 145 N HA 0.228 4.984 4.740 0.026 0.000 0.280 145 N C 0.972 176.447 175.510 -0.057 0.000 1.055 145 N CA -0.195 52.828 53.050 -0.045 0.000 0.961 145 N CB 1.372 39.833 38.487 -0.042 0.000 1.121 145 N HN 0.816 nan 8.380 nan 0.000 0.476 146 L N 3.083 124.251 121.223 -0.092 0.000 2.129 146 L HA -0.214 4.142 4.340 0.026 0.000 0.212 146 L C 2.544 179.357 176.870 -0.094 0.000 1.087 146 L CA 1.225 55.993 54.840 -0.120 0.000 0.757 146 L CB -0.181 41.758 42.059 -0.200 0.000 0.896 146 L HN 0.649 nan 8.230 nan 0.000 0.434 147 R N 0.446 120.891 120.500 -0.091 0.000 2.119 147 R HA -0.247 4.109 4.340 0.026 0.000 0.246 147 R C 2.000 178.271 176.300 -0.048 0.000 1.146 147 R CA 2.087 58.138 56.100 -0.083 0.000 0.962 147 R CB -0.165 30.091 30.300 -0.073 0.000 0.863 147 R HN 0.467 nan 8.270 nan 0.000 0.442 148 E N 0.006 120.188 120.200 -0.030 0.000 2.153 148 E HA -0.196 4.170 4.350 0.026 0.000 0.194 148 E C 2.044 178.652 176.600 0.012 0.000 0.988 148 E CA 1.429 57.825 56.400 -0.007 0.000 0.811 148 E CB -0.110 29.585 29.700 -0.008 0.000 0.746 148 E HN 0.468 nan 8.360 nan 0.000 0.466 149 I N 0.775 121.351 120.570 0.010 0.000 2.202 149 I HA -0.152 4.034 4.170 0.026 0.000 0.242 149 I C 2.561 178.717 176.117 0.065 0.000 1.091 149 I CA 1.107 62.434 61.300 0.045 0.000 1.368 149 I CB -0.452 37.583 38.000 0.059 0.000 1.058 149 I HN 0.151 nan 8.210 nan 0.000 0.410 150 G N 0.446 109.258 108.800 0.021 0.000 2.418 150 G HA2 -0.243 3.733 3.960 0.026 0.000 0.217 150 G HA3 -0.243 3.733 3.960 0.026 0.000 0.217 150 G C 1.849 176.799 174.900 0.084 0.000 1.158 150 G CA 0.830 45.950 45.100 0.035 0.000 0.771 150 G HN 0.483 nan 8.290 nan 0.000 0.545 151 A N 1.147 123.997 122.820 0.050 0.000 1.902 151 A HA 0.284 4.620 4.320 0.026 0.000 0.217 151 A C 2.809 180.455 177.584 0.104 0.000 1.181 151 A CA 2.226 54.309 52.037 0.076 0.000 0.623 151 A CB -0.758 18.269 19.000 0.045 0.000 0.818 151 A HN 0.774 nan 8.150 nan 0.000 0.443 152 A N -0.118 122.759 122.820 0.095 0.000 1.930 152 A HA -0.048 4.288 4.320 0.026 0.000 0.217 152 A C 2.111 179.796 177.584 0.168 0.000 1.175 152 A CA 1.406 53.510 52.037 0.111 0.000 0.627 152 A CB -0.575 18.471 19.000 0.077 0.000 0.815 152 A HN 0.498 nan 8.150 nan 0.000 0.443 153 I N -0.750 119.926 120.570 0.176 0.000 2.127 153 I HA -0.336 3.849 4.170 0.026 0.000 0.241 153 I C 2.849 179.124 176.117 0.263 0.000 1.075 153 I CA 1.979 63.418 61.300 0.232 0.000 1.334 153 I CB -0.424 37.720 38.000 0.240 0.000 1.040 153 I HN 0.520 nan 8.210 nan 0.000 0.405 154 Q N 0.884 120.820 119.800 0.227 0.000 2.061 154 Q HA -0.278 4.078 4.340 0.026 0.000 0.204 154 Q C 2.488 178.588 176.000 0.167 0.000 0.984 154 Q CA 2.418 58.343 55.803 0.203 0.000 0.846 154 Q CB -0.009 28.855 28.738 0.209 0.000 0.902 154 Q HN 0.182 nan 8.270 nan 0.000 0.421 155 K N -0.206 120.292 120.400 0.163 0.000 2.063 155 K HA -0.177 4.159 4.320 0.026 0.000 0.208 155 K C 1.775 178.465 176.600 0.150 0.000 1.048 155 K CA 1.477 57.844 56.287 0.134 0.000 0.928 155 K CB -0.858 31.717 32.500 0.126 0.000 0.713 155 K HN 0.496 nan 8.250 nan 0.000 0.442 156 F N 0.581 120.568 119.950 0.062 0.000 2.075 156 F HA -0.127 4.408 4.527 0.014 0.000 0.297 156 F C 2.125 177.961 175.800 0.059 0.000 1.113 156 F CA 1.770 59.803 58.000 0.056 0.000 1.218 156 F CB -0.700 38.339 39.000 0.065 0.000 0.984 156 F HN -0.067 nan 8.300 nan 0.000 0.472 157 V N 0.794 120.726 119.914 0.030 0.000 2.287 157 V HA -0.317 3.819 4.120 0.026 0.000 0.248 157 V C 2.294 178.341 176.094 -0.079 0.000 1.053 157 V CA 2.429 64.708 62.300 -0.035 0.000 1.027 157 V CB -0.775 31.139 31.823 0.152 0.000 0.646 157 V HN 0.383 nan 8.190 nan 0.000 0.447 158 E N 0.222 120.410 120.200 -0.020 0.000 2.150 158 E HA -0.156 4.210 4.350 0.026 0.000 0.193 158 E C 2.241 178.774 176.600 -0.111 0.000 0.985 158 E CA 1.172 57.549 56.400 -0.038 0.000 0.814 158 E CB -0.313 29.391 29.700 0.007 0.000 0.752 158 E HN 0.608 nan 8.360 nan 0.000 0.466 159 A N 1.401 124.141 122.820 -0.134 0.000 2.067 159 A HA -0.142 4.194 4.320 0.026 0.000 0.219 159 A C 1.682 179.116 177.584 -0.250 0.000 1.158 159 A CA 0.942 52.886 52.037 -0.154 0.000 0.661 159 A CB -0.033 18.897 19.000 -0.117 0.000 0.801 159 A HN 0.035 nan 8.150 nan 0.000 0.452 160 E N -1.116 118.862 120.200 -0.371 0.000 2.465 160 E HA 0.198 4.564 4.350 0.026 0.000 0.191 160 E C 1.158 177.362 176.600 -0.660 0.000 1.053 160 E CA 0.595 56.703 56.400 -0.486 0.000 0.869 160 E CB -0.081 29.279 29.700 -0.567 0.000 0.977 160 E HN 0.749 nan 8.360 nan 0.000 0.483 161 G N 0.908 109.423 108.800 -0.476 0.000 2.157 161 G HA2 -0.265 3.711 3.960 0.026 0.000 0.248 161 G HA3 -0.265 3.711 3.960 0.026 0.000 0.248 161 G C 0.064 174.721 174.900 -0.405 0.000 0.979 161 G CA 0.138 44.966 45.100 -0.454 0.000 0.650 161 G HN 0.155 nan 8.290 nan 0.000 0.529 162 F N 0.986 120.897 119.950 -0.066 0.000 2.535 162 F HA 0.855 5.395 4.527 0.023 0.000 0.367 162 F C 0.884 176.666 175.800 -0.030 0.000 1.096 162 F CA -1.083 56.891 58.000 -0.044 0.000 1.088 162 F CB 1.359 40.334 39.000 -0.042 0.000 1.387 162 F HN 0.395 nan 8.300 nan 0.000 0.494 163 S N -0.325 115.516 115.700 0.234 0.000 2.570 163 S HA 0.731 5.217 4.470 0.026 0.000 0.286 163 S C -1.448 173.205 174.600 0.088 0.000 1.099 163 S CA -0.770 57.498 58.200 0.112 0.000 0.913 163 S CB 1.609 64.849 63.200 0.066 0.000 1.085 163 S HN 0.677 nan 8.310 nan 0.000 0.480 164 V N 2.660 122.615 119.914 0.069 0.000 2.483 164 V HA 0.605 4.741 4.120 0.026 0.000 0.295 164 V C -0.524 175.591 176.094 0.035 0.000 1.035 164 V CA -0.644 61.703 62.300 0.079 0.000 0.896 164 V CB 1.485 33.395 31.823 0.146 0.000 0.986 164 V HN 0.907 nan 8.190 nan 0.000 0.447 165 V N 9.183 129.134 119.914 0.062 0.000 2.521 165 V HA 0.306 4.442 4.120 0.026 0.000 0.286 165 V C 1.460 177.601 176.094 0.080 0.000 1.034 165 V CA -0.117 62.219 62.300 0.061 0.000 1.045 165 V CB 0.832 32.713 31.823 0.098 0.000 0.974 165 V HN 0.970 nan 8.190 nan 0.000 0.480 166 R N 3.312 123.781 120.500 -0.051 0.000 2.100 166 R HA -0.030 4.326 4.340 0.026 0.000 0.220 166 R C 1.768 178.127 176.300 0.098 0.000 1.091 166 R CA 0.721 56.745 56.100 -0.127 0.000 0.986 166 R CB 0.009 30.037 30.300 -0.454 0.000 0.888 166 R HN 0.700 nan 8.270 nan 0.000 0.444 167 E N 0.273 120.493 120.200 0.033 0.000 2.160 167 E HA -0.109 4.257 4.350 0.026 0.000 0.195 167 E C -0.036 176.402 176.600 -0.271 0.000 0.991 167 E CA 1.204 57.535 56.400 -0.115 0.000 0.810 167 E CB -0.170 29.423 29.700 -0.179 0.000 0.742 167 E HN 0.319 nan 8.360 nan 0.000 0.466 168 Y N -1.130 119.233 120.300 0.105 0.000 2.487 168 Y HA 0.495 5.060 4.550 0.025 0.000 0.337 168 Y C 0.194 176.234 175.900 0.234 0.000 1.076 168 Y CA -1.276 56.900 58.100 0.127 0.000 1.115 168 Y CB 1.567 40.069 38.460 0.070 0.000 1.235 168 Y HN 0.034 nan 8.280 nan 0.000 0.468 169 C N -1.077 118.448 119.300 0.375 0.000 3.332 169 C HA 0.919 5.395 4.460 0.026 0.000 0.329 169 C C 0.516 175.740 174.990 0.390 0.000 1.434 169 C CA -1.004 58.194 59.018 0.300 0.000 1.314 169 C CB 0.933 28.686 27.740 0.023 0.000 1.664 169 C HN 1.105 nan 8.230 nan 0.000 0.457 170 G N -0.126 108.824 108.800 0.249 0.000 2.684 170 G HA2 0.589 4.565 3.960 0.026 0.000 0.255 170 G HA3 0.589 4.565 3.960 0.026 0.000 0.255 170 G C -0.707 174.348 174.900 0.259 0.000 1.219 170 G CA 0.310 45.581 45.100 0.286 0.000 0.901 170 G HN 1.473 nan 8.290 nan 0.000 0.548 171 H N -3.399 115.806 119.070 0.224 0.000 3.003 171 H HA 0.586 5.158 4.556 0.027 0.000 0.327 171 H C 0.202 175.660 175.328 0.216 0.000 1.353 171 H CA -0.719 55.439 56.048 0.183 0.000 1.142 171 H CB 0.543 30.447 29.762 0.237 0.000 1.864 171 H HN 0.805 nan 8.280 nan 0.000 0.529 172 G N 0.120 109.071 108.800 0.253 0.000 2.636 172 G HA2 0.435 4.411 3.960 0.026 0.000 0.246 172 G HA3 0.435 4.411 3.960 0.026 0.000 0.246 172 G C -0.685 174.374 174.900 0.266 0.000 1.216 172 G CA -0.222 45.022 45.100 0.240 0.000 0.854 172 G HN 0.856 nan 8.290 nan 0.000 0.572 173 I N -0.186 120.504 120.570 0.200 0.000 2.842 173 I HA 0.650 4.836 4.170 0.026 0.000 0.297 173 I C 0.335 176.542 176.117 0.148 0.000 1.380 173 I CA 0.068 61.470 61.300 0.170 0.000 1.018 173 I CB 1.864 39.967 38.000 0.171 0.000 1.311 173 I HN 0.934 nan 8.210 nan 0.000 0.439 174 G N 3.857 112.725 108.800 0.112 0.000 3.019 174 G HA2 0.024 4.000 3.960 0.026 0.000 0.125 174 G HA3 0.024 4.000 3.960 0.026 0.000 0.125 174 G C 0.003 174.955 174.900 0.086 0.000 1.193 174 G CA -0.041 45.184 45.100 0.209 0.000 1.432 174 G HN 0.468 nan 8.290 nan 0.000 0.687 175 Q N 0.504 120.225 119.800 -0.131 0.000 2.230 175 Q HA 0.104 4.460 4.340 0.026 0.000 0.202 175 Q C 1.264 177.240 176.000 -0.040 0.000 0.963 175 Q CA 1.069 56.708 55.803 -0.273 0.000 0.866 175 Q CB 0.051 28.608 28.738 -0.300 0.000 0.931 175 Q HN 0.420 nan 8.270 nan 0.000 0.452 176 G N -0.601 108.141 108.800 -0.097 0.000 2.389 176 G HA2 0.223 4.199 3.960 0.026 0.000 0.317 176 G HA3 0.223 4.199 3.960 0.026 0.000 0.317 176 G C -0.185 174.457 174.900 -0.431 0.000 1.137 176 G CA -0.559 44.455 45.100 -0.143 0.000 0.870 176 G HN 0.029 nan 8.290 nan 0.000 0.496 177 F N 1.150 120.683 119.950 -0.695 0.000 2.060 177 F HA 0.068 4.611 4.527 0.026 0.000 0.295 177 F C 0.859 176.336 175.800 -0.538 0.000 1.120 177 F CA 0.785 58.321 58.000 -0.772 0.000 1.205 177 F CB -0.385 38.338 39.000 -0.461 0.000 0.986 177 F HN 0.426 nan 8.300 nan 0.000 0.470 178 H N 0.472 119.545 119.070 0.006 0.000 2.725 178 H HA 0.373 4.944 4.556 0.025 0.000 0.283 178 H C -0.435 174.940 175.328 0.078 0.000 1.110 178 H CA -0.519 55.490 56.048 -0.066 0.000 1.289 178 H CB 0.478 30.069 29.762 -0.286 0.000 1.400 178 H HN 0.202 nan 8.280 nan 0.000 0.493 179 E N 1.317 121.652 120.200 0.226 0.000 2.285 179 E HA 0.252 4.618 4.350 0.026 0.000 0.254 179 E C -0.273 176.425 176.600 0.164 0.000 1.011 179 E CA -1.024 55.474 56.400 0.164 0.000 0.873 179 E CB 1.555 31.335 29.700 0.132 0.000 1.229 179 E HN 0.492 nan 8.360 nan 0.000 0.422 180 E N 1.635 121.899 120.200 0.107 0.000 2.383 180 E HA 0.128 4.494 4.350 0.026 0.000 0.264 180 E C -2.096 174.545 176.600 0.068 0.000 1.050 180 E CA -1.412 55.030 56.400 0.071 0.000 0.896 180 E CB 0.690 30.414 29.700 0.040 0.000 0.982 180 E HN 0.192 nan 8.360 nan 0.000 0.424 181 P HA 0.145 nan 4.420 nan 0.000 0.292 181 P C -1.218 176.081 177.300 -0.002 0.000 1.304 181 P CA -0.747 62.338 63.100 -0.024 0.000 0.848 181 P CB 0.763 32.392 31.700 -0.118 0.000 1.260 182 Q N -0.275 119.511 119.800 -0.024 0.000 2.288 182 Q HA 0.328 4.684 4.340 0.026 0.000 0.258 182 Q C -0.726 175.213 176.000 -0.100 0.000 0.957 182 Q CA -0.398 55.396 55.803 -0.015 0.000 0.919 182 Q CB 0.773 29.488 28.738 -0.038 0.000 1.185 182 Q HN 0.142 nan 8.270 nan 0.000 0.408 183 V N 5.392 125.243 119.914 -0.104 0.000 2.294 183 V HA 0.144 4.280 4.120 0.026 0.000 0.272 183 V C -0.272 175.603 176.094 -0.365 0.000 1.027 183 V CA -0.561 61.610 62.300 -0.216 0.000 0.823 183 V CB 0.672 32.409 31.823 -0.143 0.000 1.030 183 V HN 0.603 nan 8.190 nan 0.000 0.457 184 L N 4.598 125.615 121.223 -0.343 0.000 2.397 184 L HA 0.321 4.677 4.340 0.026 0.000 0.271 184 L C 0.923 177.562 176.870 -0.385 0.000 1.148 184 L CA 0.454 55.056 54.840 -0.398 0.000 0.825 184 L CB 0.354 42.101 42.059 -0.519 0.000 1.117 184 L HN 0.604 nan 8.230 nan 0.000 0.456 185 H N 2.562 121.701 119.070 0.116 0.000 2.537 185 H HA 0.259 4.828 4.556 0.022 0.000 0.295 185 H C -1.019 174.473 175.328 0.274 0.000 1.054 185 H CA -0.137 56.024 56.048 0.187 0.000 1.156 185 H CB -0.288 29.605 29.762 0.218 0.000 1.468 185 H HN 0.558 nan 8.280 nan 0.000 0.551 186 Y N -3.542 116.821 120.300 0.105 0.000 2.689 186 Y HA 0.390 4.955 4.550 0.026 0.000 0.333 186 Y C -0.981 174.947 175.900 0.048 0.000 1.190 186 Y CA -1.919 56.233 58.100 0.087 0.000 1.063 186 Y CB 0.966 39.476 38.460 0.083 0.000 1.294 186 Y HN -0.216 nan 8.280 nan 0.000 0.466 187 D N 1.620 122.105 120.400 0.141 0.000 2.343 187 D HA 0.311 4.967 4.640 0.026 0.000 0.255 187 D C -1.001 175.299 176.300 -0.000 0.000 1.187 187 D CA 0.731 54.750 54.000 0.033 0.000 0.875 187 D CB 1.135 41.983 40.800 0.081 0.000 1.136 187 D HN 0.673 nan 8.370 nan 0.000 0.469 188 S N 3.304 118.929 115.700 -0.125 0.000 2.548 188 S HA 0.341 4.827 4.470 0.026 0.000 0.276 188 S C 0.744 175.302 174.600 -0.071 0.000 1.129 188 S CA -0.761 57.381 58.200 -0.097 0.000 0.931 188 S CB 1.073 64.121 63.200 -0.255 0.000 1.068 188 S HN 0.461 nan 8.310 nan 0.000 0.480 189 R N 2.111 122.595 120.500 -0.027 0.000 2.235 189 R HA 0.063 4.419 4.340 0.026 0.000 0.213 189 R C 1.382 177.660 176.300 -0.037 0.000 1.059 189 R CA 1.083 57.168 56.100 -0.025 0.000 0.997 189 R CB 0.002 30.297 30.300 -0.008 0.000 0.884 189 R HN 0.694 nan 8.270 nan 0.000 0.462 190 E N -0.049 120.123 120.200 -0.046 0.000 2.347 190 E HA -0.040 4.326 4.350 0.026 0.000 0.196 190 E C -0.146 176.410 176.600 -0.074 0.000 1.008 190 E CA 0.634 57.003 56.400 -0.052 0.000 0.852 190 E CB 0.276 29.947 29.700 -0.048 0.000 0.783 190 E HN 0.148 nan 8.360 nan 0.000 0.505 191 T N 1.008 115.504 114.554 -0.097 0.000 2.780 191 T HA 0.236 4.602 4.350 0.026 0.000 0.294 191 T C -0.220 174.430 174.700 -0.084 0.000 0.949 191 T CA -0.285 61.749 62.100 -0.110 0.000 1.074 191 T CB 0.563 69.340 68.868 -0.152 0.000 0.910 191 T HN 0.052 nan 8.240 nan 0.000 0.501 192 N N 2.683 121.336 118.700 -0.077 0.000 2.751 192 N HA 0.402 5.158 4.740 0.026 0.000 0.238 192 N C -1.728 173.743 175.510 -0.064 0.000 1.351 192 N CA -0.213 52.800 53.050 -0.062 0.000 0.751 192 N CB 0.661 39.120 38.487 -0.046 0.000 1.342 192 N HN 0.279 nan 8.380 nan 0.000 0.540 193 V N 2.370 122.238 119.914 -0.078 0.000 2.569 193 V HA 0.388 4.524 4.120 0.026 0.000 0.301 193 V C -0.140 175.909 176.094 -0.074 0.000 1.044 193 V CA -0.700 61.550 62.300 -0.082 0.000 0.874 193 V CB 1.795 33.546 31.823 -0.120 0.000 1.002 193 V HN 0.126 nan 8.190 nan 0.000 0.424 194 V N 6.041 125.925 119.914 -0.050 0.000 2.465 194 V HA 0.375 4.511 4.120 0.026 0.000 0.279 194 V C 0.008 176.088 176.094 -0.023 0.000 1.045 194 V CA -0.569 61.711 62.300 -0.034 0.000 0.938 194 V CB 1.519 33.330 31.823 -0.021 0.000 0.986 194 V HN 0.534 nan 8.190 nan 0.000 0.467 195 L N 5.877 127.095 121.223 -0.008 0.000 2.397 195 L HA 0.452 4.808 4.340 0.026 0.000 0.271 195 L C 0.238 177.135 176.870 0.044 0.000 1.148 195 L CA 0.241 55.100 54.840 0.032 0.000 0.825 195 L CB 0.745 42.850 42.059 0.077 0.000 1.117 195 L HN 0.796 nan 8.230 nan 0.000 0.456 196 K N 2.478 122.918 120.400 0.067 0.000 2.477 196 K HA 0.708 5.044 4.320 0.026 0.000 0.255 196 K C -2.968 173.674 176.600 0.070 0.000 0.952 196 K CA -1.960 54.361 56.287 0.056 0.000 0.826 196 K CB 1.975 34.499 32.500 0.041 0.000 1.331 196 K HN 0.133 nan 8.250 nan 0.000 0.437 197 P HA 0.051 nan 4.420 nan 0.000 0.268 197 P C 0.550 177.880 177.300 0.049 0.000 1.205 197 P CA 1.039 64.167 63.100 0.047 0.000 0.771 197 P CB 0.636 32.354 31.700 0.031 0.000 0.858 198 G N 1.032 109.859 108.800 0.044 0.000 2.175 198 G HA2 -0.243 3.733 3.960 0.026 0.000 0.244 198 G HA3 -0.243 3.733 3.960 0.026 0.000 0.244 198 G C 0.114 175.059 174.900 0.075 0.000 0.982 198 G CA -0.254 44.874 45.100 0.046 0.000 0.641 198 G HN 0.456 nan 8.290 nan 0.000 0.527 199 M N 1.857 121.521 119.600 0.106 0.000 2.235 199 M HA 0.498 4.994 4.480 0.026 0.000 0.351 199 M C 0.522 176.914 176.300 0.153 0.000 1.178 199 M CA 0.544 55.949 55.300 0.176 0.000 1.143 199 M CB 1.250 34.010 32.600 0.267 0.000 1.530 199 M HN 0.382 nan 8.290 nan 0.000 0.461 200 T N 1.015 115.676 114.554 0.177 0.000 2.881 200 T HA 0.778 5.144 4.350 0.026 0.000 0.291 200 T C -0.834 173.962 174.700 0.159 0.000 0.990 200 T CA -0.755 61.374 62.100 0.048 0.000 0.976 200 T CB 0.747 69.647 68.868 0.053 0.000 0.970 200 T HN 0.601 nan 8.240 nan 0.000 0.438 201 F N -0.903 119.054 119.950 0.012 0.000 2.745 201 F HA 0.857 5.399 4.527 0.024 0.000 0.316 201 F C -0.484 175.283 175.800 -0.055 0.000 1.155 201 F CA -1.187 56.793 58.000 -0.033 0.000 0.937 201 F CB 0.989 39.977 39.000 -0.020 0.000 1.361 201 F HN 0.672 nan 8.300 nan 0.000 0.472 202 T N -0.362 114.230 114.554 0.064 0.000 2.918 202 T HA 0.815 5.181 4.350 0.026 0.000 0.286 202 T C -0.833 174.009 174.700 0.236 0.000 1.026 202 T CA -0.641 61.469 62.100 0.017 0.000 1.031 202 T CB 1.568 70.329 68.868 -0.179 0.000 1.046 202 T HN 0.717 nan 8.240 nan 0.000 0.479 203 I N 2.244 122.964 120.570 0.250 0.000 2.436 203 I HA 0.419 4.605 4.170 0.026 0.000 0.289 203 I C -0.266 176.031 176.117 0.301 0.000 1.010 203 I CA -0.757 60.758 61.300 0.360 0.000 1.098 203 I CB 1.880 40.074 38.000 0.323 0.000 1.266 203 I HN 0.956 nan 8.210 nan 0.000 0.434 204 E N 5.979 126.390 120.200 0.352 0.000 3.286 204 E HA 0.266 4.632 4.350 0.026 0.000 0.309 204 E C -2.913 173.504 176.600 -0.305 0.000 1.174 204 E CA -1.605 54.852 56.400 0.094 0.000 0.984 204 E CB 0.661 30.490 29.700 0.216 0.000 1.401 204 E HN 0.185 nan 8.360 nan 0.000 0.388 205 P HA 0.020 nan 4.420 nan 0.000 0.267 205 P C -0.519 176.650 177.300 -0.219 0.000 1.205 205 P CA 0.220 62.909 63.100 -0.684 0.000 0.765 205 P CB 0.682 32.222 31.700 -0.268 0.000 0.828 206 M N 2.945 122.464 119.600 -0.134 0.000 2.167 206 M HA 0.353 4.849 4.480 0.026 0.000 0.333 206 M C -0.551 175.742 176.300 -0.011 0.000 1.030 206 M CA -0.724 54.552 55.300 -0.040 0.000 0.963 206 M CB 1.824 34.420 32.600 -0.006 0.000 1.589 206 M HN 0.019 nan 8.290 nan 0.000 0.431 207 V N 3.188 123.084 119.914 -0.030 0.000 2.555 207 V HA 0.508 4.644 4.120 0.026 0.000 0.302 207 V C -0.491 175.540 176.094 -0.105 0.000 1.038 207 V CA -0.974 61.305 62.300 -0.035 0.000 0.887 207 V CB 2.046 33.849 31.823 -0.032 0.000 0.991 207 V HN 0.739 nan 8.190 nan 0.000 0.434 208 N N 2.235 120.888 118.700 -0.077 0.000 2.399 208 N HA 0.544 5.300 4.740 0.026 0.000 0.295 208 N C 0.811 176.243 175.510 -0.130 0.000 1.048 208 N CA -0.129 52.865 53.050 -0.094 0.000 0.886 208 N CB 2.027 40.500 38.487 -0.023 0.000 1.185 208 N HN 0.745 nan 8.380 nan 0.000 0.487 209 A N 1.605 124.304 122.820 -0.201 0.000 1.969 209 A HA 0.087 4.423 4.320 0.026 0.000 0.218 209 A C 1.326 178.991 177.584 0.136 0.000 1.169 209 A CA 1.759 53.710 52.037 -0.144 0.000 0.635 209 A CB -0.564 18.366 19.000 -0.116 0.000 0.810 209 A HN 0.640 nan 8.150 nan 0.000 0.445 210 G N -0.688 108.147 108.800 0.058 0.000 3.365 210 G HA2 0.453 4.429 3.960 0.026 0.000 0.185 210 G HA3 0.453 4.429 3.960 0.026 0.000 0.185 210 G C -0.464 174.474 174.900 0.064 0.000 1.565 210 G CA -0.419 44.722 45.100 0.069 0.000 0.984 210 G HN 0.242 nan 8.290 nan 0.000 0.604 211 K N 0.573 120.993 120.400 0.034 0.000 2.118 211 K HA 0.257 4.592 4.320 0.026 0.000 0.264 211 K C 1.424 178.031 176.600 0.013 0.000 1.000 211 K CA -0.429 55.871 56.287 0.022 0.000 0.929 211 K CB 1.749 34.256 32.500 0.012 0.000 1.021 211 K HN 0.526 nan 8.250 nan 0.000 0.463 212 K N 0.580 120.982 120.400 0.005 0.000 2.209 212 K HA -0.109 4.227 4.320 0.026 0.000 0.204 212 K C -0.481 176.114 176.600 -0.009 0.000 1.048 212 K CA 1.128 57.411 56.287 -0.007 0.000 0.940 212 K CB 0.040 32.522 32.500 -0.031 0.000 0.729 212 K HN 0.470 nan 8.250 nan 0.000 0.451 213 E N 1.768 121.963 120.200 -0.008 0.000 2.442 213 E HA 0.110 4.476 4.350 0.026 0.000 0.262 213 E C 0.114 176.718 176.600 0.006 0.000 1.004 213 E CA 0.252 56.649 56.400 -0.005 0.000 0.928 213 E CB 0.476 30.172 29.700 -0.007 0.000 0.937 213 E HN 0.474 nan 8.360 nan 0.000 0.446 214 I N -2.830 117.750 120.570 0.016 0.000 3.042 214 I HA 0.914 5.100 4.170 0.026 0.000 0.310 214 I C -0.388 175.746 176.117 0.029 0.000 1.117 214 I CA -1.397 59.920 61.300 0.028 0.000 1.003 214 I CB 2.109 40.145 38.000 0.060 0.000 1.228 214 I HN 0.341 nan 8.210 nan 0.000 0.443 215 R N 1.442 121.960 120.500 0.029 0.000 2.564 215 R HA 0.700 5.056 4.340 0.026 0.000 0.284 215 R C -0.845 175.474 176.300 0.033 0.000 1.031 215 R CA -0.642 55.473 56.100 0.026 0.000 0.904 215 R CB 0.918 31.227 30.300 0.015 0.000 1.199 215 R HN 0.778 nan 8.270 nan 0.000 0.443 216 T N 4.820 119.397 114.554 0.037 0.000 2.832 216 T HA 0.411 4.777 4.350 0.026 0.000 0.296 216 T C 0.739 175.456 174.700 0.028 0.000 0.968 216 T CA -0.383 61.740 62.100 0.039 0.000 1.107 216 T CB 0.396 69.288 68.868 0.039 0.000 0.916 216 T HN 0.557 nan 8.240 nan 0.000 0.517 217 M N 2.752 122.376 119.600 0.040 0.000 2.157 217 M HA 0.241 4.737 4.480 0.026 0.000 0.304 217 M C 1.880 178.200 176.300 0.033 0.000 1.171 217 M CA -0.243 55.081 55.300 0.041 0.000 1.157 217 M CB -0.247 32.390 32.600 0.062 0.000 1.403 217 M HN 0.772 nan 8.290 nan 0.000 0.473 218 K N 0.884 121.303 120.400 0.031 0.000 2.360 218 K HA -0.139 4.197 4.320 0.026 0.000 0.201 218 K C 0.947 177.569 176.600 0.036 0.000 1.046 218 K CA 1.885 58.187 56.287 0.024 0.000 0.945 218 K CB -1.248 31.265 32.500 0.021 0.000 0.750 218 K HN 0.836 nan 8.250 nan 0.000 0.464 219 D N -1.625 118.817 120.400 0.070 0.000 2.347 219 D HA 0.066 4.722 4.640 0.026 0.000 0.215 219 D C 1.288 177.658 176.300 0.117 0.000 0.976 219 D CA 0.927 55.002 54.000 0.127 0.000 0.884 219 D CB -0.526 40.384 40.800 0.183 0.000 0.915 219 D HN 0.653 nan 8.370 nan 0.000 0.526 220 G N -0.699 108.108 108.800 0.012 0.000 2.168 220 G HA2 -0.313 3.663 3.960 0.026 0.000 0.257 220 G HA3 -0.313 3.663 3.960 0.026 0.000 0.257 220 G C 0.375 175.063 174.900 -0.354 0.000 0.997 220 G CA 0.662 45.660 45.100 -0.169 0.000 0.708 220 G HN 0.440 nan 8.290 nan 0.000 0.520 221 W N -0.857 120.519 121.300 0.127 0.000 4.271 221 W HA 0.291 4.966 4.660 0.025 0.000 0.208 221 W C 1.313 177.925 176.519 0.156 0.000 0.940 221 W CA 0.549 58.012 57.345 0.196 0.000 2.040 221 W CB -0.194 29.425 29.460 0.266 0.000 0.875 221 W HN 0.143 nan 8.180 nan 0.000 0.877 222 T N 3.081 117.847 114.554 0.353 0.000 2.871 222 T HA 0.247 4.613 4.350 0.026 0.000 0.296 222 T C -0.145 174.602 174.700 0.079 0.000 0.998 222 T CA 0.370 62.583 62.100 0.189 0.000 1.162 222 T CB 0.459 69.418 68.868 0.150 0.000 0.947 222 T HN -0.305 nan 8.240 nan 0.000 0.536 223 V N 5.043 124.955 119.914 -0.004 0.000 2.495 223 V HA 0.502 4.638 4.120 0.026 0.000 0.298 223 V C 0.122 176.190 176.094 -0.043 0.000 1.031 223 V CA -0.815 61.453 62.300 -0.054 0.000 0.871 223 V CB 1.824 33.524 31.823 -0.205 0.000 0.988 223 V HN 0.758 nan 8.190 nan 0.000 0.432 224 K N 1.434 121.825 120.400 -0.014 0.000 2.400 224 K HA 0.640 4.976 4.320 0.026 0.000 0.246 224 K C -0.222 176.374 176.600 -0.008 0.000 0.995 224 K CA -0.794 55.486 56.287 -0.012 0.000 0.840 224 K CB 2.248 34.748 32.500 0.000 0.000 1.293 224 K HN 0.801 nan 8.250 nan 0.000 0.445 225 T N -1.091 113.456 114.554 -0.012 0.000 2.919 225 T HA 0.163 4.529 4.350 0.026 0.000 0.302 225 T C 1.309 176.009 174.700 -0.001 0.000 1.031 225 T CA -0.239 61.857 62.100 -0.007 0.000 1.127 225 T CB 1.282 70.141 68.868 -0.014 0.000 0.952 225 T HN 0.681 nan 8.240 nan 0.000 0.540 226 K N 1.694 122.096 120.400 0.002 0.000 2.097 226 K HA -0.088 4.248 4.320 0.026 0.000 0.205 226 K C 1.509 178.110 176.600 0.002 0.000 1.050 226 K CA 1.675 57.964 56.287 0.003 0.000 0.938 226 K CB -1.080 31.422 32.500 0.003 0.000 0.718 226 K HN 0.964 nan 8.250 nan 0.000 0.442 227 D N -1.639 118.763 120.400 0.002 0.000 2.325 227 D HA 0.039 4.695 4.640 0.026 0.000 0.225 227 D C 0.275 176.576 176.300 0.002 0.000 1.096 227 D CA 0.208 54.210 54.000 0.003 0.000 0.844 227 D CB 0.145 40.949 40.800 0.006 0.000 0.925 227 D HN 0.126 nan 8.370 nan 0.000 0.513 228 R N -1.217 119.283 120.500 -0.001 0.000 4.000 228 R HA -0.169 4.187 4.340 0.026 0.000 0.362 228 R C 0.830 177.126 176.300 -0.006 0.000 1.183 228 R CA 0.838 56.936 56.100 -0.003 0.000 1.011 228 R CB -3.373 26.927 30.300 -0.000 0.000 1.501 228 R HN 0.789 nan 8.270 nan 0.000 0.553 229 S N -0.286 115.410 115.700 -0.007 0.000 2.608 229 S HA 0.612 5.098 4.470 0.026 0.000 0.261 229 S C 0.808 175.388 174.600 -0.032 0.000 1.314 229 S CA -0.888 57.305 58.200 -0.013 0.000 0.992 229 S CB 0.799 63.996 63.200 -0.004 0.000 0.935 229 S HN 0.424 nan 8.310 nan 0.000 0.564 230 L N 1.538 122.732 121.223 -0.048 0.000 2.439 230 L HA 0.424 4.780 4.340 0.026 0.000 0.269 230 L C 0.674 177.483 176.870 -0.102 0.000 1.179 230 L CA -0.219 54.579 54.840 -0.069 0.000 0.828 230 L CB 1.124 43.134 42.059 -0.082 0.000 1.106 230 L HN 0.786 nan 8.230 nan 0.000 0.467 231 S N 1.165 116.808 115.700 -0.095 0.000 2.536 231 S HA 0.849 5.335 4.470 0.026 0.000 0.287 231 S C -0.877 173.656 174.600 -0.112 0.000 1.101 231 S CA -0.445 57.692 58.200 -0.106 0.000 0.950 231 S CB 1.704 64.857 63.200 -0.077 0.000 1.056 231 S HN 0.704 nan 8.310 nan 0.000 0.481 232 A N 2.953 125.700 122.820 -0.122 0.000 2.413 232 A HA 0.873 5.209 4.320 0.026 0.000 0.307 232 A C -0.931 176.603 177.584 -0.084 0.000 1.087 232 A CA -0.626 51.344 52.037 -0.112 0.000 0.750 232 A CB 1.855 20.795 19.000 -0.099 0.000 1.296 232 A HN 0.791 nan 8.150 nan 0.000 0.423 233 Q N 0.264 119.989 119.800 -0.126 0.000 2.391 233 Q HA 0.633 4.988 4.340 0.026 0.000 0.279 233 Q C -2.329 173.554 176.000 -0.194 0.000 1.028 233 Q CA -0.452 55.298 55.803 -0.088 0.000 0.836 233 Q CB 1.914 30.603 28.738 -0.083 0.000 1.414 233 Q HN 0.752 nan 8.270 nan 0.000 0.397 234 Y N 0.323 120.565 120.300 -0.097 0.000 2.553 234 Y HA 0.523 5.089 4.550 0.027 0.000 0.347 234 Y C -0.738 175.105 175.900 -0.095 0.000 1.019 234 Y CA -0.716 57.308 58.100 -0.126 0.000 1.032 234 Y CB 2.647 41.003 38.460 -0.174 0.000 1.284 234 Y HN 0.651 nan 8.280 nan 0.000 0.466 235 E N 1.461 121.681 120.200 0.033 0.000 2.321 235 E HA 0.424 4.789 4.350 0.026 0.000 0.278 235 E C -1.992 174.566 176.600 -0.070 0.000 0.902 235 E CA -0.670 55.751 56.400 0.035 0.000 0.758 235 E CB 1.460 31.212 29.700 0.088 0.000 1.213 235 E HN 0.665 nan 8.360 nan 0.000 0.426 236 H N 1.039 120.178 119.070 0.116 0.000 2.895 236 H HA 0.401 4.972 4.556 0.024 0.000 0.373 236 H C -1.059 174.283 175.328 0.024 0.000 1.174 236 H CA -0.525 55.567 56.048 0.075 0.000 1.144 236 H CB 2.383 32.189 29.762 0.073 0.000 1.793 236 H HN 0.407 nan 8.280 nan 0.000 0.551 237 T N 3.820 118.468 114.554 0.156 0.000 2.771 237 T HA 0.553 4.919 4.350 0.026 0.000 0.281 237 T C 0.559 175.213 174.700 -0.076 0.000 0.982 237 T CA -0.568 61.542 62.100 0.016 0.000 0.978 237 T CB 0.172 69.064 68.868 0.040 0.000 0.930 237 T HN 0.468 nan 8.240 nan 0.000 0.447 238 I N 0.163 120.607 120.570 -0.210 0.000 3.145 238 I HA 0.917 5.103 4.170 0.026 0.000 0.313 238 I C -1.146 174.787 176.117 -0.307 0.000 1.122 238 I CA -1.386 59.757 61.300 -0.261 0.000 0.987 238 I CB 2.152 39.957 38.000 -0.326 0.000 1.236 238 I HN 0.373 nan 8.210 nan 0.000 0.453 239 V N 3.918 123.701 119.914 -0.219 0.000 2.540 239 V HA 0.520 4.656 4.120 0.026 0.000 0.302 239 V C -0.427 175.595 176.094 -0.120 0.000 1.035 239 V CA -0.571 61.637 62.300 -0.153 0.000 0.873 239 V CB 1.984 33.757 31.823 -0.083 0.000 0.992 239 V HN 0.627 nan 8.190 nan 0.000 0.428 240 V N 6.769 126.647 119.914 -0.059 0.000 2.508 240 V HA 0.369 4.505 4.120 0.026 0.000 0.281 240 V C 0.922 177.022 176.094 0.011 0.000 1.041 240 V CA 0.625 62.931 62.300 0.010 0.000 1.016 240 V CB 0.995 32.878 31.823 0.100 0.000 0.984 240 V HN 1.101 nan 8.190 nan 0.000 0.478 241 T N 0.244 114.804 114.554 0.010 0.000 2.889 241 T HA 0.280 4.646 4.350 0.026 0.000 0.278 241 T C 0.826 175.540 174.700 0.023 0.000 0.995 241 T CA -0.627 61.477 62.100 0.007 0.000 0.966 241 T CB 1.233 70.096 68.868 -0.009 0.000 1.237 241 T HN 0.533 nan 8.240 nan 0.000 0.591 242 D N 1.254 121.664 120.400 0.016 0.000 2.149 242 D HA -0.116 4.540 4.640 0.026 0.000 0.198 242 D C 1.220 177.541 176.300 0.035 0.000 0.990 242 D CA 1.465 55.478 54.000 0.021 0.000 0.839 242 D CB -0.062 40.745 40.800 0.012 0.000 0.948 242 D HN 0.773 nan 8.370 nan 0.000 0.460 243 N N -0.721 118.005 118.700 0.043 0.000 2.365 243 N HA 0.198 4.954 4.740 0.026 0.000 0.257 243 N C 0.597 176.199 175.510 0.153 0.000 1.287 243 N CA 0.105 53.202 53.050 0.079 0.000 0.882 243 N CB 1.398 39.917 38.487 0.053 0.000 1.250 243 N HN 0.170 nan 8.380 nan 0.000 0.507 244 G N 0.058 108.941 108.800 0.139 0.000 2.579 244 G HA2 0.265 4.241 3.960 0.026 0.000 0.080 244 G HA3 0.265 4.241 3.960 0.026 0.000 0.080 244 G C -1.577 173.369 174.900 0.078 0.000 1.040 244 G CA -0.002 45.218 45.100 0.201 0.000 1.118 244 G HN 0.836 nan 8.290 nan 0.000 0.485 245 C N -0.969 118.335 119.300 0.007 0.000 3.318 245 C HA 0.896 5.372 4.460 0.026 0.000 0.322 245 C C -1.021 173.920 174.990 -0.081 0.000 1.398 245 C CA -0.498 58.497 59.018 -0.038 0.000 1.339 245 C CB 1.340 29.052 27.740 -0.048 0.000 1.668 245 C HN 1.134 nan 8.230 nan 0.000 0.462 246 E N 0.836 120.976 120.200 -0.100 0.000 2.234 246 E HA 0.652 5.018 4.350 0.026 0.000 0.266 246 E C -1.429 175.086 176.600 -0.141 0.000 0.877 246 E CA -0.620 55.712 56.400 -0.113 0.000 0.758 246 E CB 1.450 31.095 29.700 -0.092 0.000 1.170 246 E HN 0.683 nan 8.360 nan 0.000 0.415 247 I N 6.185 126.654 120.570 -0.168 0.000 2.301 247 I HA 0.075 4.261 4.170 0.026 0.000 0.292 247 I C 1.191 177.200 176.117 -0.179 0.000 1.046 247 I CA -0.091 61.079 61.300 -0.217 0.000 1.282 247 I CB 0.834 38.630 38.000 -0.339 0.000 1.409 247 I HN 0.637 nan 8.210 nan 0.000 0.484 248 L N 4.204 125.349 121.223 -0.130 0.000 2.217 248 L HA -0.062 4.294 4.340 0.026 0.000 0.211 248 L C 1.715 178.561 176.870 -0.040 0.000 1.107 248 L CA 1.004 55.799 54.840 -0.075 0.000 0.783 248 L CB -0.539 41.490 42.059 -0.049 0.000 0.919 248 L HN 0.739 nan 8.230 nan 0.000 0.442 249 T N -2.514 112.024 114.554 -0.026 0.000 3.243 249 T HA 0.255 4.621 4.350 0.026 0.000 0.264 249 T C 0.176 174.925 174.700 0.083 0.000 1.000 249 T CA -0.434 61.725 62.100 0.098 0.000 0.901 249 T CB -0.211 68.828 68.868 0.284 0.000 1.083 249 T HN -0.098 nan 8.240 nan 0.000 0.559 250 L N 2.535 123.692 121.223 -0.110 0.000 2.525 250 L HA 0.319 4.675 4.340 0.026 0.000 0.278 250 L C 0.462 177.367 176.870 0.058 0.000 1.218 250 L CA 0.549 55.332 54.840 -0.096 0.000 0.878 250 L CB 0.212 42.183 42.059 -0.146 0.000 1.127 250 L HN 0.268 nan 8.230 nan 0.000 0.492 251 R N 2.092 122.665 120.500 0.122 0.000 2.856 251 R HA 0.307 4.662 4.340 0.026 0.000 0.258 251 R C 1.179 177.520 176.300 0.069 0.000 1.066 251 R CA -0.853 55.308 56.100 0.102 0.000 1.045 251 R CB 1.415 31.789 30.300 0.125 0.000 1.178 251 R HN 0.395 nan 8.270 nan 0.000 0.499 252 K N 0.701 121.134 120.400 0.055 0.000 2.152 252 K HA -0.131 4.205 4.320 0.026 0.000 0.206 252 K C 1.180 177.807 176.600 0.045 0.000 1.048 252 K CA 1.952 58.263 56.287 0.040 0.000 0.933 252 K CB -0.572 31.949 32.500 0.036 0.000 0.721 252 K HN 0.761 nan 8.250 nan 0.000 0.447 253 D N -0.152 120.283 120.400 0.058 0.000 2.349 253 D HA -0.050 4.606 4.640 0.026 0.000 0.215 253 D C -0.078 176.273 176.300 0.086 0.000 1.016 253 D CA 0.088 54.123 54.000 0.057 0.000 0.870 253 D CB -0.246 40.579 40.800 0.042 0.000 0.917 253 D HN 0.189 nan 8.370 nan 0.000 0.524 254 D N 1.271 121.741 120.400 0.116 0.000 2.414 254 D HA 0.032 4.688 4.640 0.026 0.000 0.242 254 D C 0.873 177.240 176.300 0.112 0.000 1.129 254 D CA 0.607 54.717 54.000 0.183 0.000 0.885 254 D CB 1.539 42.451 40.800 0.186 0.000 1.198 254 D HN 0.168 nan 8.370 nan 0.000 0.437 255 T N -0.266 114.389 114.554 0.168 0.000 3.248 255 T HA 0.371 4.737 4.350 0.026 0.000 0.271 255 T C 0.531 175.187 174.700 -0.072 0.000 1.005 255 T CA -0.465 61.678 62.100 0.072 0.000 0.902 255 T CB -0.091 68.853 68.868 0.127 0.000 1.102 255 T HN 0.277 nan 8.240 nan 0.000 0.548 256 I N 1.754 122.176 120.570 -0.247 0.000 2.646 256 I HA 0.546 4.731 4.170 0.026 0.000 0.299 256 I C -2.550 173.407 176.117 -0.266 0.000 1.036 256 I CA -3.041 58.002 61.300 -0.428 0.000 1.074 256 I CB 2.627 40.019 38.000 -1.013 0.000 1.258 256 I HN -0.027 nan 8.210 nan 0.000 0.430 257 P HA 0.226 nan 4.420 nan 0.000 0.274 257 P C -0.062 177.129 177.300 -0.182 0.000 1.231 257 P CA -0.293 62.708 63.100 -0.165 0.000 0.790 257 P CB 1.030 32.646 31.700 -0.140 0.000 0.951 258 A N 2.780 125.511 122.820 -0.148 0.000 1.969 258 A HA -0.016 4.320 4.320 0.026 0.000 0.218 258 A C 0.964 178.461 177.584 -0.144 0.000 1.169 258 A CA 1.271 53.217 52.037 -0.151 0.000 0.635 258 A CB -0.525 18.406 19.000 -0.115 0.000 0.810 258 A HN 0.470 nan 8.150 nan 0.000 0.445 259 I N 0.460 120.952 120.570 -0.129 0.000 2.389 259 I HA 0.398 4.584 4.170 0.026 0.000 0.288 259 I C -1.036 174.997 176.117 -0.141 0.000 0.999 259 I CA -0.495 60.733 61.300 -0.120 0.000 1.129 259 I CB 1.267 39.210 38.000 -0.096 0.000 1.288 259 I HN 0.057 nan 8.210 nan 0.000 0.444 260 I N 5.710 126.187 120.570 -0.155 0.000 2.339 260 I HA 0.226 4.412 4.170 0.026 0.000 0.290 260 I C 0.266 176.218 176.117 -0.276 0.000 0.994 260 I CA -0.131 61.039 61.300 -0.216 0.000 1.191 260 I CB 1.545 39.418 38.000 -0.211 0.000 1.343 260 I HN 0.567 nan 8.210 nan 0.000 0.458 261 S N 5.073 120.586 115.700 -0.313 0.000 2.472 261 S HA 0.557 5.043 4.470 0.026 0.000 0.303 261 S C -0.644 173.717 174.600 -0.398 0.000 1.099 261 S CA -0.875 57.160 58.200 -0.275 0.000 1.077 261 S CB 1.108 64.226 63.200 -0.138 0.000 1.031 261 S HN 0.444 nan 8.310 nan 0.000 0.487 262 H N 1.182 120.239 119.070 -0.022 0.000 2.466 262 H HA 0.767 5.343 4.556 0.032 0.000 0.338 262 H C 0.179 175.499 175.328 -0.014 0.000 1.091 262 H CA 0.074 56.112 56.048 -0.017 0.000 1.207 262 H CB 1.481 31.236 29.762 -0.012 0.000 1.466 262 H HN 1.000 nan 8.280 nan 0.000 0.493 263 D N 0.000 120.456 120.400 0.094 0.000 6.856 263 D HA 0.000 4.656 4.640 0.026 0.000 0.175 263 D CA 0.000 54.030 54.000 0.049 0.000 0.868 263 D CB 0.000 40.811 40.800 0.018 0.000 0.688 263 D HN 0.000 nan 8.370 nan 0.000 0.683