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 2p99_1_A DATA FIRST_RESID 2 DATA SEQUENCE AISIKTPEDI EKMRVAGRLA AEVLEMIEPY VKPGVSTGEL DRICNDYIVN DATA SEQUENCE EQHAVSACLG YHGYPKSVCI SINEVVCHGI PDDAKLLKDG DIVNIDVTVI DATA SEQUENCE KDGFHGDTSK MFIVGKPTIM GERLCRITQE SLYLALRMVK PGINLREIGA DATA SEQUENCE AIQKFVEAEG FSVVREYCGH GIGRGFHEEP QVLHYDSRET NVVLKPGMTF DATA SEQUENCE TIEPMVNAGK KEIRTMKDGW TVKTKDRSLS AQYEHTIVVT DNGCEILTLR DATA SEQUENCE KDDTIPAIIS H 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 0.000 177.594 177.584 0.017 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.008 19.000 0.013 0.000 0.831 3 I N 2.404 122.982 120.570 0.013 0.000 2.529 3 I HA 0.397 4.740 4.170 0.288 0.000 0.284 3 I C 1.142 177.280 176.117 0.035 0.000 1.082 3 I CA 0.783 62.097 61.300 0.023 0.000 1.406 3 I CB 1.476 39.481 38.000 0.009 0.000 1.405 3 I HN 0.677 nan 8.210 nan 0.000 0.548 4 S N 5.933 121.663 115.700 0.051 0.000 2.593 4 S HA 0.788 5.431 4.470 0.288 0.000 0.297 4 S C -0.346 174.298 174.600 0.072 0.000 1.112 4 S CA -0.884 57.350 58.200 0.057 0.000 1.043 4 S CB 1.347 64.582 63.200 0.059 0.000 1.054 4 S HN 0.376 nan 8.310 nan 0.000 0.516 5 I N 1.500 122.110 120.570 0.067 0.000 2.577 5 I HA 0.415 4.758 4.170 0.288 0.000 0.305 5 I C 0.133 176.298 176.117 0.080 0.000 0.986 5 I CA -0.991 60.351 61.300 0.071 0.000 1.189 5 I CB 1.255 39.288 38.000 0.054 0.000 1.355 5 I HN 0.455 nan 8.210 nan 0.000 0.476 6 K N 2.818 123.268 120.400 0.083 0.000 2.123 6 K HA 0.411 4.903 4.320 0.288 0.000 0.259 6 K C -0.143 176.490 176.600 0.056 0.000 0.960 6 K CA -0.531 55.810 56.287 0.091 0.000 0.872 6 K CB 1.714 34.274 32.500 0.101 0.000 1.079 6 K HN 0.750 nan 8.250 nan 0.000 0.440 7 T N -1.681 112.904 114.554 0.053 0.000 2.849 7 T HA 0.223 4.745 4.350 0.288 0.000 0.284 7 T C -1.803 172.892 174.700 -0.009 0.000 1.004 7 T CA -1.630 60.484 62.100 0.025 0.000 1.021 7 T CB 1.035 69.922 68.868 0.031 0.000 1.013 7 T HN 0.121 nan 8.240 nan 0.000 0.527 8 P HA -0.075 nan 4.420 nan 0.000 0.216 8 P C 1.212 178.475 177.300 -0.061 0.000 1.150 8 P CA 1.059 64.139 63.100 -0.033 0.000 0.843 8 P CB 0.082 31.768 31.700 -0.022 0.000 0.787 9 E N -0.690 119.474 120.200 -0.059 0.000 2.047 9 E HA -0.150 4.372 4.350 0.288 0.000 0.191 9 E C 1.756 178.243 176.600 -0.188 0.000 0.987 9 E CA 1.190 57.536 56.400 -0.090 0.000 0.799 9 E CB -0.931 28.738 29.700 -0.051 0.000 0.752 9 E HN 0.244 nan 8.360 nan 0.000 0.449 10 D N 0.190 120.476 120.400 -0.189 0.000 2.144 10 D HA -0.130 4.683 4.640 0.288 0.000 0.199 10 D C 1.945 177.972 176.300 -0.455 0.000 0.984 10 D CA 0.803 54.545 54.000 -0.430 0.000 0.834 10 D CB -0.176 40.594 40.800 -0.050 0.000 0.955 10 D HN 0.202 nan 8.370 nan 0.000 0.465 11 I N 0.608 121.056 120.570 -0.202 0.000 2.286 11 I HA -0.240 4.102 4.170 0.288 0.000 0.248 11 I C 2.335 178.350 176.117 -0.170 0.000 1.115 11 I CA 0.938 62.152 61.300 -0.143 0.000 1.392 11 I CB -0.095 37.861 38.000 -0.073 0.000 1.065 11 I HN -0.083 nan 8.210 nan 0.000 0.418 12 E N 1.643 121.739 120.200 -0.174 0.000 2.150 12 E HA -0.200 4.322 4.350 0.288 0.000 0.193 12 E C 1.993 178.480 176.600 -0.189 0.000 0.985 12 E CA 1.496 57.808 56.400 -0.147 0.000 0.814 12 E CB -0.020 29.610 29.700 -0.116 0.000 0.752 12 E HN 0.312 nan 8.360 nan 0.000 0.466 13 K N -0.597 119.605 120.400 -0.330 0.000 2.217 13 K HA -0.020 4.472 4.320 0.288 0.000 0.202 13 K C 1.907 178.337 176.600 -0.282 0.000 1.051 13 K CA 1.010 57.069 56.287 -0.380 0.000 0.952 13 K CB -0.032 32.014 32.500 -0.757 0.000 0.736 13 K HN 0.207 nan 8.250 nan 0.000 0.453 14 M N 0.489 119.918 119.600 -0.285 0.000 2.254 14 M HA -0.054 4.598 4.480 0.288 0.000 0.265 14 M C 1.839 178.109 176.300 -0.051 0.000 1.066 14 M CA 1.388 56.638 55.300 -0.083 0.000 1.123 14 M CB -0.540 32.037 32.600 -0.038 0.000 1.388 14 M HN 0.097 nan 8.290 nan 0.000 0.425 15 R N -0.533 119.919 120.500 -0.080 0.000 2.075 15 R HA -0.078 4.435 4.340 0.288 0.000 0.232 15 R C 2.231 178.508 176.300 -0.038 0.000 1.126 15 R CA 1.189 57.255 56.100 -0.056 0.000 0.963 15 R CB -0.551 29.711 30.300 -0.063 0.000 0.858 15 R HN 0.201 nan 8.270 nan 0.000 0.435 16 V N 1.087 120.972 119.914 -0.048 0.000 2.295 16 V HA -0.243 4.049 4.120 0.288 0.000 0.246 16 V C 2.473 178.561 176.094 -0.010 0.000 1.049 16 V CA 2.059 64.342 62.300 -0.029 0.000 1.024 16 V CB -0.736 31.065 31.823 -0.037 0.000 0.648 16 V HN 0.402 nan 8.190 nan 0.000 0.447 17 A N 0.351 123.171 122.820 0.000 0.000 1.930 17 A HA -0.043 4.450 4.320 0.288 0.000 0.217 17 A C 2.377 179.971 177.584 0.018 0.000 1.175 17 A CA 1.812 53.859 52.037 0.015 0.000 0.627 17 A CB -1.080 17.952 19.000 0.054 0.000 0.815 17 A HN 0.537 nan 8.150 nan 0.000 0.443 18 G N -0.809 108.003 108.800 0.020 0.000 2.402 18 G HA2 -0.207 3.926 3.960 0.288 0.000 0.216 18 G HA3 -0.207 3.926 3.960 0.288 0.000 0.216 18 G C 1.744 176.663 174.900 0.031 0.000 1.162 18 G CA 0.839 45.956 45.100 0.028 0.000 0.777 18 G HN 0.491 nan 8.290 nan 0.000 0.539 19 R N 0.012 120.522 120.500 0.018 0.000 2.081 19 R HA 0.055 4.568 4.340 0.288 0.000 0.235 19 R C 2.588 178.914 176.300 0.044 0.000 1.131 19 R CA 0.973 57.088 56.100 0.026 0.000 0.960 19 R CB -0.399 29.908 30.300 0.012 0.000 0.856 19 R HN 0.387 nan 8.270 nan 0.000 0.436 20 L N 0.262 121.505 121.223 0.033 0.000 2.042 20 L HA -0.178 4.335 4.340 0.288 0.000 0.210 20 L C 2.757 179.666 176.870 0.065 0.000 1.076 20 L CA 1.411 56.276 54.840 0.042 0.000 0.749 20 L CB -0.641 41.420 42.059 0.004 0.000 0.893 20 L HN 0.292 nan 8.230 nan 0.000 0.432 21 A N 0.143 122.991 122.820 0.047 0.000 1.883 21 A HA -0.205 4.288 4.320 0.288 0.000 0.217 21 A C 2.559 180.191 177.584 0.081 0.000 1.186 21 A CA 1.894 53.964 52.037 0.054 0.000 0.624 21 A CB -0.793 18.234 19.000 0.044 0.000 0.822 21 A HN 0.408 nan 8.150 nan 0.000 0.444 22 A N -0.100 122.772 122.820 0.087 0.000 1.908 22 A HA -0.204 4.288 4.320 0.288 0.000 0.218 22 A C 1.877 179.521 177.584 0.100 0.000 1.181 22 A CA 1.710 53.808 52.037 0.102 0.000 0.627 22 A CB -0.622 18.438 19.000 0.100 0.000 0.818 22 A HN 0.659 nan 8.150 nan 0.000 0.445 23 E N -0.343 119.921 120.200 0.107 0.000 2.268 23 E HA -0.082 4.441 4.350 0.288 0.000 0.195 23 E C 1.835 178.508 176.600 0.121 0.000 0.995 23 E CA 0.945 57.422 56.400 0.127 0.000 0.836 23 E CB -0.224 29.578 29.700 0.171 0.000 0.763 23 E HN 0.443 nan 8.360 nan 0.000 0.491 24 V N 1.326 121.321 119.914 0.135 0.000 2.358 24 V HA -0.225 4.067 4.120 0.288 0.000 0.246 24 V C 2.214 178.324 176.094 0.027 0.000 1.047 24 V CA 1.331 63.681 62.300 0.083 0.000 1.035 24 V CB -0.317 31.573 31.823 0.112 0.000 0.658 24 V HN 0.291 nan 8.190 nan 0.000 0.452 25 L N -0.402 120.876 121.223 0.092 0.000 2.141 25 L HA -0.150 4.363 4.340 0.288 0.000 0.209 25 L C 2.542 179.519 176.870 0.178 0.000 1.094 25 L CA 1.440 56.382 54.840 0.171 0.000 0.763 25 L CB -0.468 41.689 42.059 0.163 0.000 0.908 25 L HN 0.425 nan 8.230 nan 0.000 0.437 26 E N -0.495 119.765 120.200 0.099 0.000 2.112 26 E HA -0.208 4.314 4.350 0.288 0.000 0.190 26 E C 2.190 178.809 176.600 0.031 0.000 0.979 26 E CA 0.800 57.250 56.400 0.082 0.000 0.814 26 E CB -0.068 29.670 29.700 0.063 0.000 0.762 26 E HN 0.338 nan 8.360 nan 0.000 0.460 27 M N 1.067 120.625 119.600 -0.070 0.000 2.086 27 M HA -0.133 4.520 4.480 0.288 0.000 0.261 27 M C 2.185 178.453 176.300 -0.053 0.000 1.067 27 M CA 1.342 56.526 55.300 -0.193 0.000 1.116 27 M CB -0.280 31.912 32.600 -0.680 0.000 1.348 27 M HN 0.125 nan 8.290 nan 0.000 0.407 28 I N 1.134 121.674 120.570 -0.050 0.000 2.676 28 I HA -0.184 4.159 4.170 0.288 0.000 0.259 28 I C 2.183 178.314 176.117 0.023 0.000 1.194 28 I CA 1.150 62.446 61.300 -0.007 0.000 1.473 28 I CB -0.562 37.365 38.000 -0.122 0.000 1.096 28 I HN 0.450 nan 8.210 nan 0.000 0.443 29 E N 0.774 121.004 120.200 0.051 0.000 2.108 29 E HA -0.265 4.258 4.350 0.288 0.000 0.203 29 E C -0.630 175.967 176.600 -0.006 0.000 1.022 29 E CA 1.987 58.434 56.400 0.079 0.000 0.823 29 E CB -0.813 29.042 29.700 0.257 0.000 0.744 29 E HN 0.368 nan 8.360 nan 0.000 0.456 30 P HA -0.127 nan 4.420 nan 0.000 0.220 30 P C 0.289 177.440 177.300 -0.247 0.000 1.148 30 P CA 1.176 64.173 63.100 -0.172 0.000 0.803 30 P CB -0.095 31.428 31.700 -0.296 0.000 0.782 31 Y N -1.555 118.672 120.300 -0.121 0.000 2.544 31 Y HA 0.027 4.750 4.550 0.288 0.000 0.286 31 Y C 1.099 176.906 175.900 -0.155 0.000 1.141 31 Y CA 0.042 58.068 58.100 -0.124 0.000 1.299 31 Y CB -0.645 37.736 38.460 -0.130 0.000 1.030 31 Y HN -0.320 nan 8.280 nan 0.000 0.543 32 V N 2.964 122.826 119.914 -0.088 0.000 2.157 32 V HA 0.069 4.361 4.120 0.288 0.000 0.241 32 V C 0.018 176.060 176.094 -0.086 0.000 1.349 32 V CA 0.068 62.259 62.300 -0.181 0.000 1.319 32 V CB -1.151 30.401 31.823 -0.452 0.000 1.421 32 V HN 0.087 nan 8.190 nan 0.000 0.501 33 K N 3.157 123.527 120.400 -0.050 0.000 2.480 33 K HA 0.562 5.054 4.320 0.288 0.000 0.258 33 K C -2.959 173.629 176.600 -0.020 0.000 0.990 33 K CA -2.506 53.763 56.287 -0.030 0.000 0.857 33 K CB 1.833 34.313 32.500 -0.033 0.000 1.384 33 K HN -0.006 nan 8.250 nan 0.000 0.446 34 P HA 0.013 nan 4.420 nan 0.000 0.264 34 P C 0.679 177.974 177.300 -0.008 0.000 1.183 34 P CA 1.203 64.298 63.100 -0.008 0.000 0.763 34 P CB 0.320 32.017 31.700 -0.005 0.000 0.807 35 G N 1.170 109.966 108.800 -0.007 0.000 2.258 35 G HA2 -0.231 3.901 3.960 0.288 0.000 0.233 35 G HA3 -0.231 3.901 3.960 0.288 0.000 0.233 35 G C 0.171 175.068 174.900 -0.005 0.000 1.006 35 G CA 0.003 45.100 45.100 -0.005 0.000 0.620 35 G HN 0.683 nan 8.290 nan 0.000 0.511 36 V N 2.581 122.491 119.914 -0.007 0.000 2.732 36 V HA 0.651 4.944 4.120 0.288 0.000 0.297 36 V C 0.981 177.066 176.094 -0.015 0.000 1.060 36 V CA 0.616 62.913 62.300 -0.006 0.000 1.038 36 V CB 1.556 33.378 31.823 -0.001 0.000 1.003 36 V HN 1.300 nan 8.190 nan 0.000 0.481 37 S N 3.048 118.738 115.700 -0.017 0.000 2.616 37 S HA 0.248 4.890 4.470 0.288 0.000 0.277 37 S C 1.181 175.762 174.600 -0.031 0.000 1.234 37 S CA 0.112 58.300 58.200 -0.020 0.000 1.028 37 S CB 1.375 64.564 63.200 -0.018 0.000 0.988 37 S HN 1.081 nan 8.310 nan 0.000 0.522 38 T N -0.901 113.636 114.554 -0.028 0.000 2.962 38 T HA 0.055 4.578 4.350 0.288 0.000 0.270 38 T C 1.876 176.553 174.700 -0.037 0.000 1.088 38 T CA 0.971 63.051 62.100 -0.033 0.000 1.127 38 T CB -1.118 67.739 68.868 -0.017 0.000 0.883 38 T HN 0.809 nan 8.240 nan 0.000 0.493 39 G N 1.502 110.281 108.800 -0.033 0.000 2.404 39 G HA2 -0.200 3.932 3.960 0.288 0.000 0.215 39 G HA3 -0.200 3.932 3.960 0.288 0.000 0.215 39 G C 1.457 176.327 174.900 -0.049 0.000 1.174 39 G CA 0.970 46.048 45.100 -0.038 0.000 0.780 39 G HN 0.593 nan 8.290 nan 0.000 0.537 40 E N 0.600 120.769 120.200 -0.051 0.000 2.058 40 E HA -0.096 4.426 4.350 0.288 0.000 0.194 40 E C 2.482 179.017 176.600 -0.108 0.000 0.997 40 E CA 0.906 57.266 56.400 -0.067 0.000 0.801 40 E CB -0.509 29.161 29.700 -0.050 0.000 0.746 40 E HN 0.437 nan 8.360 nan 0.000 0.450 41 L N 0.358 121.516 121.223 -0.107 0.000 2.079 41 L HA -0.192 4.320 4.340 0.288 0.000 0.210 41 L C 2.315 179.107 176.870 -0.131 0.000 1.081 41 L CA 1.768 56.520 54.840 -0.147 0.000 0.752 41 L CB -0.561 41.423 42.059 -0.125 0.000 0.896 41 L HN 0.292 nan 8.230 nan 0.000 0.433 42 D N 0.029 120.378 120.400 -0.084 0.000 2.084 42 D HA -0.174 4.638 4.640 0.288 0.000 0.196 42 D C 2.305 178.566 176.300 -0.064 0.000 0.985 42 D CA 1.211 55.177 54.000 -0.057 0.000 0.826 42 D CB 0.133 40.912 40.800 -0.035 0.000 0.978 42 D HN 0.077 nan 8.370 nan 0.000 0.456 43 R N -0.080 120.377 120.500 -0.072 0.000 2.105 43 R HA -0.058 4.455 4.340 0.288 0.000 0.239 43 R C 2.505 178.752 176.300 -0.088 0.000 1.135 43 R CA 1.116 57.175 56.100 -0.067 0.000 0.967 43 R CB -0.322 29.941 30.300 -0.062 0.000 0.861 43 R HN 0.359 nan 8.270 nan 0.000 0.442 44 I N -0.046 120.435 120.570 -0.149 0.000 2.179 44 I HA -0.352 3.991 4.170 0.288 0.000 0.242 44 I C 2.326 178.361 176.117 -0.137 0.000 1.088 44 I CA 1.075 62.243 61.300 -0.220 0.000 1.357 44 I CB -0.334 37.389 38.000 -0.461 0.000 1.051 44 I HN 0.285 nan 8.210 nan 0.000 0.409 45 C N 0.425 119.656 119.300 -0.114 0.000 2.432 45 C HA -0.175 4.458 4.460 0.288 0.000 0.277 45 C C 2.675 177.678 174.990 0.023 0.000 1.249 45 C CA 1.509 60.506 59.018 -0.036 0.000 1.725 45 C CB -1.472 26.246 27.740 -0.037 0.000 2.028 45 C HN 0.565 nan 8.230 nan 0.000 0.477 46 N N 0.976 119.671 118.700 -0.008 0.000 2.142 46 N HA -0.122 4.791 4.740 0.288 0.000 0.186 46 N C 1.231 176.738 175.510 -0.005 0.000 1.023 46 N CA 1.557 54.604 53.050 -0.006 0.000 0.852 46 N CB -0.268 38.209 38.487 -0.016 0.000 0.998 46 N HN 0.400 nan 8.380 nan 0.000 0.424 47 D N -0.781 119.615 120.400 -0.006 0.000 2.104 47 D HA -0.191 4.621 4.640 0.288 0.000 0.194 47 D C 1.551 177.855 176.300 0.006 0.000 0.994 47 D CA 0.912 54.908 54.000 -0.007 0.000 0.830 47 D CB -0.492 40.302 40.800 -0.009 0.000 0.959 47 D HN 0.369 nan 8.370 nan 0.000 0.452 48 Y N 1.225 121.470 120.300 -0.092 0.000 2.145 48 Y HA -0.142 4.579 4.550 0.286 0.000 0.286 48 Y C 2.287 178.124 175.900 -0.104 0.000 1.145 48 Y CA 1.184 59.228 58.100 -0.093 0.000 1.148 48 Y CB -0.382 38.028 38.460 -0.082 0.000 0.981 48 Y HN -0.084 nan 8.280 nan 0.000 0.507 49 I N -1.243 119.309 120.570 -0.031 0.000 2.226 49 I HA -0.320 4.023 4.170 0.288 0.000 0.245 49 I C 2.082 178.096 176.117 -0.170 0.000 1.100 49 I CA 1.412 62.648 61.300 -0.107 0.000 1.374 49 I CB -0.457 37.526 38.000 -0.028 0.000 1.057 49 I HN 0.092 nan 8.210 nan 0.000 0.413 50 V N 0.681 120.521 119.914 -0.125 0.000 2.331 50 V HA -0.137 4.156 4.120 0.288 0.000 0.242 50 V C 1.928 177.928 176.094 -0.157 0.000 1.034 50 V CA 1.644 63.882 62.300 -0.104 0.000 1.027 50 V CB -0.698 31.097 31.823 -0.048 0.000 0.667 50 V HN 0.411 nan 8.190 nan 0.000 0.457 51 N N -0.277 118.318 118.700 -0.176 0.000 2.376 51 N HA -0.052 4.861 4.740 0.288 0.000 0.177 51 N C 1.702 176.953 175.510 -0.431 0.000 1.024 51 N CA 0.816 53.753 53.050 -0.188 0.000 0.893 51 N CB 0.137 38.574 38.487 -0.084 0.000 0.980 51 N HN 0.521 nan 8.380 nan 0.000 0.439 52 E N 0.740 120.611 120.200 -0.547 0.000 2.175 52 E HA 0.089 4.612 4.350 0.288 0.000 0.195 52 E C 1.518 177.640 176.600 -0.796 0.000 0.934 52 E CA 0.371 56.376 56.400 -0.658 0.000 0.870 52 E CB 0.035 29.286 29.700 -0.748 0.000 0.838 52 E HN 0.385 nan 8.360 nan 0.000 0.474 53 Q N 0.083 119.460 119.800 -0.704 0.000 2.398 53 Q HA -0.001 4.512 4.340 0.288 0.000 0.204 53 Q C -0.372 175.461 176.000 -0.280 0.000 0.932 53 Q CA 0.181 55.720 55.803 -0.440 0.000 0.916 53 Q CB 0.190 28.736 28.738 -0.321 0.000 1.024 53 Q HN 0.323 nan 8.270 nan 0.000 0.504 54 H N -1.333 117.658 119.070 -0.131 0.000 2.713 54 H HA -0.167 4.561 4.556 0.287 0.000 0.311 54 H C -0.200 175.084 175.328 -0.075 0.000 1.175 54 H CA 0.868 56.864 56.048 -0.087 0.000 1.143 54 H CB -1.784 27.936 29.762 -0.071 0.000 1.434 54 H HN 0.411 nan 8.280 nan 0.000 0.418 55 A N -0.568 122.230 122.820 -0.037 0.000 2.470 55 A HA 0.873 5.365 4.320 0.288 0.000 0.271 55 A C -0.170 177.379 177.584 -0.058 0.000 1.269 55 A CA -0.093 51.917 52.037 -0.045 0.000 0.828 55 A CB 2.041 21.000 19.000 -0.068 0.000 1.374 55 A HN 0.094 nan 8.150 nan 0.000 0.454 56 V N -0.374 119.493 119.914 -0.077 0.000 3.007 56 V HA 0.563 4.855 4.120 0.288 0.000 0.311 56 V C 0.262 176.294 176.094 -0.105 0.000 1.120 56 V CA -0.541 61.714 62.300 -0.076 0.000 0.980 56 V CB 1.957 33.741 31.823 -0.065 0.000 1.033 56 V HN 1.017 nan 8.190 nan 0.000 0.429 57 S N 1.743 117.396 115.700 -0.078 0.000 2.531 57 S HA 0.438 5.080 4.470 0.288 0.000 0.279 57 S C 1.110 175.634 174.600 -0.126 0.000 1.305 57 S CA 0.248 58.395 58.200 -0.089 0.000 1.058 57 S CB 1.311 64.492 63.200 -0.032 0.000 0.899 57 S HN 1.131 nan 8.310 nan 0.000 0.493 58 A N 3.862 126.539 122.820 -0.238 0.000 2.123 58 A HA 0.097 4.590 4.320 0.288 0.000 0.214 58 A C 2.060 179.551 177.584 -0.154 0.000 1.152 58 A CA 0.568 52.407 52.037 -0.329 0.000 0.728 58 A CB -0.842 17.726 19.000 -0.720 0.000 0.814 58 A HN 0.924 nan 8.150 nan 0.000 0.464 59 C N -1.163 118.099 119.300 -0.064 0.000 2.475 59 C HA 0.151 4.784 4.460 0.288 0.000 0.279 59 C C 1.165 176.303 174.990 0.247 0.000 1.322 59 C CA -0.416 58.661 59.018 0.099 0.000 1.734 59 C CB -1.439 26.267 27.740 -0.056 0.000 2.005 59 C HN 0.566 nan 8.230 nan 0.000 0.495 60 L N 2.065 123.395 121.223 0.179 0.000 2.745 60 L HA 0.342 4.854 4.340 0.288 0.000 0.273 60 L C 1.231 178.209 176.870 0.180 0.000 1.156 60 L CA 1.585 56.525 54.840 0.167 0.000 0.982 60 L CB -0.646 41.459 42.059 0.077 0.000 1.295 60 L HN 0.595 nan 8.230 nan 0.000 0.483 61 G N 3.136 112.053 108.800 0.195 0.000 2.217 61 G HA2 -0.361 3.772 3.960 0.288 0.000 0.246 61 G HA3 -0.361 3.772 3.960 0.288 0.000 0.246 61 G C 0.177 175.248 174.900 0.284 0.000 0.990 61 G CA 0.162 45.374 45.100 0.188 0.000 0.627 61 G HN 0.687 nan 8.290 nan 0.000 0.522 62 Y N 2.292 122.737 120.300 0.242 0.000 2.745 62 Y HA 0.338 5.035 4.550 0.245 0.000 0.335 62 Y C 1.466 177.643 175.900 0.461 0.000 1.212 62 Y CA 0.888 59.191 58.100 0.339 0.000 1.535 62 Y CB -0.365 38.348 38.460 0.420 0.000 1.220 62 Y HN 0.496 nan 8.280 nan 0.000 0.531 63 H N 2.662 121.672 119.070 -0.098 0.000 2.822 63 H HA -0.203 4.520 4.556 0.278 0.000 0.295 63 H C 1.273 176.801 175.328 0.332 0.000 1.151 63 H CA 1.299 57.363 56.048 0.027 0.000 1.151 63 H CB -1.301 28.458 29.762 -0.005 0.000 1.343 63 H HN 1.061 nan 8.280 nan 0.000 0.382 64 G N -1.574 107.433 108.800 0.345 0.000 2.136 64 G HA2 -0.372 3.760 3.960 0.288 0.000 0.242 64 G HA3 -0.372 3.760 3.960 0.288 0.000 0.242 64 G C 0.038 175.144 174.900 0.344 0.000 0.989 64 G CA -0.025 45.282 45.100 0.346 0.000 0.682 64 G HN 0.655 nan 8.290 nan 0.000 0.522 65 Y N 2.240 122.563 120.300 0.038 0.000 2.632 65 Y HA 0.338 5.067 4.550 0.298 0.000 0.329 65 Y C -0.162 175.584 175.900 -0.256 0.000 1.174 65 Y CA -0.763 57.021 58.100 -0.527 0.000 1.469 65 Y CB 1.066 39.204 38.460 -0.537 0.000 1.242 65 Y HN 0.088 nan 8.280 nan 0.000 0.540 66 P HA -0.083 nan 4.420 nan 0.000 0.225 66 P C -0.297 176.749 177.300 -0.423 0.000 1.156 66 P CA 1.279 64.076 63.100 -0.505 0.000 0.787 66 P CB 0.639 32.079 31.700 -0.432 0.000 0.802 67 K N -0.985 119.042 120.400 -0.622 0.000 2.316 67 K HA 0.394 4.887 4.320 0.288 0.000 0.234 67 K C 1.278 177.962 176.600 0.141 0.000 1.054 67 K CA -0.704 55.488 56.287 -0.159 0.000 0.879 67 K CB 0.656 33.081 32.500 -0.125 0.000 1.252 67 K HN -0.265 nan 8.250 nan 0.000 0.471 68 S N -0.259 115.501 115.700 0.101 0.000 2.458 68 S HA 0.033 4.675 4.470 0.288 0.000 0.223 68 S C 0.755 175.406 174.600 0.085 0.000 1.019 68 S CA -0.018 58.233 58.200 0.086 0.000 0.937 68 S CB 0.166 63.382 63.200 0.026 0.000 0.788 68 S HN 0.467 nan 8.310 nan 0.000 0.511 69 V N -1.924 118.055 119.914 0.108 0.000 3.078 69 V HA 0.648 4.941 4.120 0.288 0.000 0.311 69 V C -0.905 175.252 176.094 0.106 0.000 1.138 69 V CA -1.443 60.894 62.300 0.062 0.000 1.007 69 V CB 1.164 33.006 31.823 0.031 0.000 1.045 69 V HN 0.070 nan 8.190 nan 0.000 0.432 70 C N 2.940 122.262 119.300 0.037 0.000 2.319 70 C HA 0.758 5.390 4.460 0.288 0.000 0.335 70 C C 0.068 175.099 174.990 0.068 0.000 1.274 70 C CA -0.315 58.748 59.018 0.074 0.000 1.806 70 C CB -0.270 27.473 27.740 0.006 0.000 2.329 70 C HN 0.756 nan 8.230 nan 0.000 0.524 71 I N 2.949 123.566 120.570 0.077 0.000 2.439 71 I HA 0.303 4.646 4.170 0.288 0.000 0.285 71 I C -0.300 175.843 176.117 0.044 0.000 1.021 71 I CA 0.259 61.586 61.300 0.044 0.000 1.091 71 I CB 1.463 39.475 38.000 0.020 0.000 1.242 71 I HN 0.581 nan 8.210 nan 0.000 0.439 72 S N 7.044 122.761 115.700 0.028 0.000 2.478 72 S HA 0.659 5.302 4.470 0.288 0.000 0.312 72 S C -0.367 174.234 174.600 0.002 0.000 1.094 72 S CA -0.535 57.674 58.200 0.015 0.000 1.081 72 S CB 1.621 64.817 63.200 -0.005 0.000 1.007 72 S HN 0.358 nan 8.310 nan 0.000 0.475 73 I N 2.976 123.548 120.570 0.004 0.000 2.404 73 I HA 0.354 4.696 4.170 0.288 0.000 0.293 73 I C 0.727 176.839 176.117 -0.008 0.000 0.992 73 I CA -0.585 60.714 61.300 -0.001 0.000 1.149 73 I CB 1.308 39.310 38.000 0.003 0.000 1.315 73 I HN 0.796 nan 8.210 nan 0.000 0.446 74 N N 3.306 121.997 118.700 -0.014 0.000 1.866 74 N HA -0.339 4.573 4.740 0.288 0.000 0.151 74 N C 1.174 176.668 175.510 -0.025 0.000 0.464 74 N CA 1.972 55.011 53.050 -0.019 0.000 1.302 74 N CB -0.634 37.847 38.487 -0.009 0.000 1.343 74 N HN 0.864 nan 8.380 nan 0.000 0.418 75 E N 2.332 122.523 120.200 -0.015 0.000 2.427 75 E HA 0.030 4.552 4.350 0.288 0.000 0.196 75 E C 0.110 176.700 176.600 -0.016 0.000 1.028 75 E CA 0.525 56.915 56.400 -0.016 0.000 0.864 75 E CB -0.052 29.644 29.700 -0.006 0.000 0.813 75 E HN 0.366 nan 8.360 nan 0.000 0.514 76 V N 2.506 122.412 119.914 -0.014 0.000 2.479 76 V HA -0.040 4.252 4.120 0.288 0.000 0.281 76 V C 1.654 177.723 176.094 -0.042 0.000 1.031 76 V CA -0.124 62.168 62.300 -0.013 0.000 1.038 76 V CB 1.340 33.166 31.823 0.005 0.000 0.981 76 V HN 0.011 nan 8.190 nan 0.000 0.478 77 V N 4.088 123.962 119.914 -0.065 0.000 2.407 77 V HA -0.032 4.261 4.120 0.288 0.000 0.245 77 V C 0.823 176.810 176.094 -0.178 0.000 1.041 77 V CA 1.542 63.772 62.300 -0.115 0.000 1.040 77 V CB 0.011 31.759 31.823 -0.124 0.000 0.671 77 V HN 1.101 nan 8.190 nan 0.000 0.455 78 C N -3.174 115.996 119.300 -0.216 0.000 3.231 78 C HA 0.501 5.134 4.460 0.288 0.000 0.343 78 C C 0.341 175.284 174.990 -0.078 0.000 1.349 78 C CA -0.530 58.346 59.018 -0.238 0.000 1.209 78 C CB 0.658 28.058 27.740 -0.566 0.000 1.475 78 C HN 0.689 nan 8.230 nan 0.000 0.460 79 H N -0.705 118.346 119.070 -0.031 0.000 2.958 79 H HA -0.146 4.577 4.556 0.278 0.000 0.274 79 H C 0.979 176.416 175.328 0.182 0.000 1.184 79 H CA 0.534 56.635 56.048 0.089 0.000 1.143 79 H CB -1.335 28.561 29.762 0.223 0.000 1.297 79 H HN 1.266 nan 8.280 nan 0.000 0.356 80 G N 1.064 109.992 108.800 0.213 0.000 2.340 80 G HA2 0.335 4.468 3.960 0.288 0.000 0.245 80 G HA3 0.335 4.468 3.960 0.288 0.000 0.245 80 G C 0.323 175.330 174.900 0.179 0.000 1.294 80 G CA -0.289 44.910 45.100 0.164 0.000 0.896 80 G HN 0.332 nan 8.290 nan 0.000 0.522 81 I N 4.104 124.756 120.570 0.135 0.000 2.325 81 I HA 0.151 4.493 4.170 0.288 0.000 0.291 81 I C -1.886 174.239 176.117 0.013 0.000 1.019 81 I CA -1.847 59.481 61.300 0.045 0.000 1.302 81 I CB 1.824 39.796 38.000 -0.047 0.000 1.401 81 I HN 0.257 nan 8.210 nan 0.000 0.485 82 P HA 0.007 nan 4.420 nan 0.000 0.262 82 P C -1.117 176.166 177.300 -0.029 0.000 1.182 82 P CA 0.286 63.379 63.100 -0.012 0.000 0.761 82 P CB 0.416 32.107 31.700 -0.016 0.000 0.795 83 D N 1.286 121.675 120.400 -0.019 0.000 2.879 83 D HA 0.166 4.979 4.640 0.288 0.000 0.236 83 D C 0.147 176.436 176.300 -0.018 0.000 1.171 83 D CA -0.476 53.513 54.000 -0.019 0.000 0.868 83 D CB 0.996 41.792 40.800 -0.007 0.000 1.598 83 D HN 0.074 nan 8.370 nan 0.000 0.497 84 D N 2.060 122.448 120.400 -0.019 0.000 2.350 84 D HA 0.012 4.824 4.640 0.288 0.000 0.216 84 D C 1.246 177.539 176.300 -0.012 0.000 0.968 84 D CA 0.833 54.823 54.000 -0.017 0.000 0.894 84 D CB 0.215 41.005 40.800 -0.017 0.000 0.909 84 D HN 0.415 nan 8.370 nan 0.000 0.520 85 A N -0.285 122.530 122.820 -0.008 0.000 2.288 85 A HA 0.078 4.571 4.320 0.288 0.000 0.216 85 A C 1.171 178.753 177.584 -0.003 0.000 1.199 85 A CA -0.148 51.887 52.037 -0.005 0.000 0.891 85 A CB 0.238 19.236 19.000 -0.002 0.000 0.923 85 A HN -0.084 nan 8.150 nan 0.000 0.500 86 K N 2.000 122.397 120.400 -0.004 0.000 2.292 86 K HA 0.361 4.854 4.320 0.288 0.000 0.290 86 K C -0.761 175.836 176.600 -0.006 0.000 1.083 86 K CA -0.061 56.225 56.287 -0.002 0.000 0.918 86 K CB -0.193 32.307 32.500 0.001 0.000 1.089 86 K HN 0.102 nan 8.250 nan 0.000 0.473 87 L N 5.267 126.487 121.223 -0.005 0.000 2.343 87 L HA 0.455 4.968 4.340 0.288 0.000 0.275 87 L C 0.215 177.081 176.870 -0.007 0.000 1.056 87 L CA -0.819 54.016 54.840 -0.007 0.000 0.804 87 L CB 0.789 42.845 42.059 -0.005 0.000 1.203 87 L HN 0.573 nan 8.230 nan 0.000 0.440 88 L N 2.934 124.150 121.223 -0.011 0.000 2.371 88 L HA 0.432 4.944 4.340 0.288 0.000 0.272 88 L C 0.373 177.239 176.870 -0.006 0.000 1.124 88 L CA -0.393 54.441 54.840 -0.010 0.000 0.816 88 L CB 0.754 42.801 42.059 -0.020 0.000 1.129 88 L HN 0.687 nan 8.230 nan 0.000 0.448 89 K N 0.093 120.492 120.400 -0.002 0.000 2.480 89 K HA 0.418 4.910 4.320 0.288 0.000 0.258 89 K C -1.260 175.342 176.600 0.004 0.000 0.990 89 K CA -1.086 55.201 56.287 0.000 0.000 0.857 89 K CB 1.623 34.124 32.500 0.001 0.000 1.384 89 K HN 0.293 nan 8.250 nan 0.000 0.446 90 D N -0.214 120.189 120.400 0.004 0.000 2.571 90 D HA 0.133 4.946 4.640 0.288 0.000 0.231 90 D C 1.155 177.461 176.300 0.009 0.000 1.133 90 D CA 2.847 56.851 54.000 0.007 0.000 0.862 90 D CB 0.198 41.002 40.800 0.006 0.000 1.179 90 D HN 0.785 nan 8.370 nan 0.000 0.474 91 G N 2.939 111.746 108.800 0.012 0.000 2.284 91 G HA2 -0.282 3.851 3.960 0.288 0.000 0.247 91 G HA3 -0.282 3.851 3.960 0.288 0.000 0.247 91 G C 0.201 175.109 174.900 0.013 0.000 1.012 91 G CA 0.170 45.278 45.100 0.013 0.000 0.618 91 G HN 0.647 nan 8.290 nan 0.000 0.521 92 D N 1.207 121.615 120.400 0.012 0.000 2.423 92 D HA 0.456 5.269 4.640 0.288 0.000 0.238 92 D C 1.141 177.453 176.300 0.019 0.000 1.142 92 D CA 0.635 54.642 54.000 0.011 0.000 0.884 92 D CB 0.668 41.473 40.800 0.009 0.000 1.199 92 D HN 0.844 nan 8.370 nan 0.000 0.438 93 I N -1.391 119.186 120.570 0.011 0.000 2.433 93 I HA 0.634 4.976 4.170 0.288 0.000 0.292 93 I C -0.935 175.191 176.117 0.015 0.000 1.001 93 I CA -0.884 60.425 61.300 0.014 0.000 1.119 93 I CB 1.814 39.806 38.000 -0.013 0.000 1.289 93 I HN -0.100 nan 8.210 nan 0.000 0.438 94 V N 5.245 125.189 119.914 0.050 0.000 2.686 94 V HA 0.409 4.702 4.120 0.288 0.000 0.306 94 V C -0.528 175.624 176.094 0.097 0.000 1.065 94 V CA -0.582 61.754 62.300 0.059 0.000 0.894 94 V CB 1.848 33.706 31.823 0.058 0.000 1.004 94 V HN 0.887 nan 8.190 nan 0.000 0.424 95 N N 4.549 123.266 118.700 0.029 0.000 2.421 95 N HA 0.534 5.446 4.740 0.288 0.000 0.285 95 N C -1.312 174.239 175.510 0.068 0.000 1.027 95 N CA -0.373 52.678 53.050 0.002 0.000 0.918 95 N CB 1.613 40.045 38.487 -0.091 0.000 1.152 95 N HN 0.659 nan 8.380 nan 0.000 0.485 96 I N 2.087 122.741 120.570 0.139 0.000 2.382 96 I HA 0.141 4.484 4.170 0.288 0.000 0.286 96 I C -0.573 175.591 176.117 0.078 0.000 1.002 96 I CA -0.800 60.572 61.300 0.120 0.000 1.135 96 I CB 1.613 39.716 38.000 0.173 0.000 1.288 96 I HN 0.397 nan 8.210 nan 0.000 0.448 97 D N 6.600 127.029 120.400 0.050 0.000 2.373 97 D HA 0.416 5.229 4.640 0.288 0.000 0.227 97 D C -0.868 175.458 176.300 0.044 0.000 1.091 97 D CA -0.143 53.885 54.000 0.046 0.000 0.840 97 D CB 1.526 42.356 40.800 0.051 0.000 1.060 97 D HN 0.071 nan 8.370 nan 0.000 0.502 98 V N 3.249 123.192 119.914 0.048 0.000 2.581 98 V HA 0.646 4.939 4.120 0.288 0.000 0.303 98 V C 0.116 176.213 176.094 0.006 0.000 1.041 98 V CA -0.559 61.757 62.300 0.027 0.000 0.907 98 V CB 2.096 33.942 31.823 0.038 0.000 0.994 98 V HN 0.632 nan 8.190 nan 0.000 0.442 99 T N 3.262 117.777 114.554 -0.065 0.000 3.109 99 T HA 0.577 5.099 4.350 0.288 0.000 0.311 99 T C -0.790 173.775 174.700 -0.225 0.000 1.011 99 T CA -0.386 61.603 62.100 -0.184 0.000 1.026 99 T CB 1.645 70.260 68.868 -0.421 0.000 1.047 99 T HN 0.350 nan 8.240 nan 0.000 0.448 100 V N 4.053 123.848 119.914 -0.198 0.000 2.864 100 V HA 0.640 4.932 4.120 0.288 0.000 0.314 100 V C -0.523 175.400 176.094 -0.285 0.000 1.073 100 V CA -0.962 61.222 62.300 -0.194 0.000 0.956 100 V CB 2.128 33.892 31.823 -0.097 0.000 1.023 100 V HN 0.796 nan 8.190 nan 0.000 0.435 101 I N 3.327 123.713 120.570 -0.305 0.000 2.465 101 I HA 0.617 4.959 4.170 0.288 0.000 0.291 101 I C -0.632 175.389 176.117 -0.159 0.000 1.014 101 I CA -0.728 60.354 61.300 -0.363 0.000 1.093 101 I CB 1.961 39.668 38.000 -0.489 0.000 1.267 101 I HN 0.469 nan 8.210 nan 0.000 0.431 102 K N 4.458 124.817 120.400 -0.068 0.000 2.513 102 K HA 0.290 4.782 4.320 0.288 0.000 0.251 102 K C -0.478 176.166 176.600 0.073 0.000 0.939 102 K CA -0.398 55.886 56.287 -0.004 0.000 0.793 102 K CB 1.176 33.674 32.500 -0.002 0.000 1.241 102 K HN 0.516 nan 8.250 nan 0.000 0.431 103 D N 3.425 123.864 120.400 0.066 0.000 2.737 103 D HA -0.205 4.608 4.640 0.288 0.000 0.233 103 D C 0.741 177.177 176.300 0.227 0.000 1.155 103 D CA 2.654 56.724 54.000 0.118 0.000 0.667 103 D CB -1.010 39.853 40.800 0.106 0.000 1.060 103 D HN 1.023 nan 8.370 nan 0.000 0.427 104 G N -2.087 106.780 108.800 0.111 0.000 2.225 104 G HA2 -0.305 3.827 3.960 0.288 0.000 0.254 104 G HA3 -0.305 3.827 3.960 0.288 0.000 0.254 104 G C 0.285 175.113 174.900 -0.120 0.000 0.988 104 G CA 0.290 45.392 45.100 0.005 0.000 0.625 104 G HN 0.434 nan 8.290 nan 0.000 0.527 105 F N 0.672 120.627 119.950 0.010 0.000 2.470 105 F HA 0.773 5.475 4.527 0.291 0.000 0.329 105 F C 0.705 176.510 175.800 0.008 0.000 1.072 105 F CA -1.124 56.919 58.000 0.072 0.000 0.989 105 F CB 1.245 40.276 39.000 0.051 0.000 1.193 105 F HN 0.029 nan 8.300 nan 0.000 0.481 106 H N -0.393 118.723 119.070 0.076 0.000 2.472 106 H HA 0.631 5.390 4.556 0.338 0.000 0.335 106 H C 0.153 175.484 175.328 0.004 0.000 1.136 106 H CA -0.947 55.076 56.048 -0.041 0.000 1.264 106 H CB 1.355 31.035 29.762 -0.137 0.000 1.486 106 H HN 0.732 nan 8.280 nan 0.000 0.517 107 G N 1.203 110.036 108.800 0.055 0.000 2.666 107 G HA2 0.413 4.545 3.960 0.288 0.000 0.303 107 G HA3 0.413 4.545 3.960 0.288 0.000 0.303 107 G C -1.328 173.587 174.900 0.026 0.000 1.412 107 G CA -0.452 44.677 45.100 0.047 0.000 0.979 107 G HN 0.557 nan 8.290 nan 0.000 0.507 108 D N 0.464 120.906 120.400 0.069 0.000 2.696 108 D HA 0.713 5.525 4.640 0.288 0.000 0.251 108 D C -0.441 175.924 176.300 0.108 0.000 1.188 108 D CA -0.116 53.942 54.000 0.096 0.000 0.876 108 D CB 2.349 43.265 40.800 0.194 0.000 1.334 108 D HN 0.391 nan 8.370 nan 0.000 0.540 109 T N 0.789 115.399 114.554 0.092 0.000 2.769 109 T HA 0.741 5.264 4.350 0.288 0.000 0.306 109 T C -1.752 172.968 174.700 0.034 0.000 1.400 109 T CA -0.306 61.834 62.100 0.067 0.000 1.007 109 T CB 0.974 69.895 68.868 0.089 0.000 1.392 109 T HN 0.478 nan 8.240 nan 0.000 0.500 110 S N 1.224 116.906 115.700 -0.030 0.000 2.567 110 S HA 0.810 5.453 4.470 0.288 0.000 0.270 110 S C -1.729 172.761 174.600 -0.184 0.000 1.152 110 S CA -0.859 57.303 58.200 -0.063 0.000 0.835 110 S CB 1.736 64.908 63.200 -0.048 0.000 1.115 110 S HN 1.166 nan 8.310 nan 0.000 0.459 111 K N 0.227 120.449 120.400 -0.296 0.000 2.548 111 K HA 0.681 5.174 4.320 0.288 0.000 0.282 111 K C -1.294 174.843 176.600 -0.771 0.000 1.006 111 K CA -1.165 54.738 56.287 -0.640 0.000 0.892 111 K CB 1.094 33.327 32.500 -0.445 0.000 1.499 111 K HN 0.472 nan 8.250 nan 0.000 0.433 112 M N 1.329 120.274 119.600 -1.093 0.000 2.423 112 M HA 0.471 5.124 4.480 0.288 0.000 0.335 112 M C -1.171 174.833 176.300 -0.494 0.000 1.177 112 M CA -0.456 54.482 55.300 -0.603 0.000 1.038 112 M CB 0.397 32.690 32.600 -0.511 0.000 1.641 112 M HN 0.605 nan 8.290 nan 0.000 0.455 113 F N 2.300 122.187 119.950 -0.105 0.000 2.540 113 F HA 0.535 5.233 4.527 0.286 0.000 0.317 113 F C -0.043 175.739 175.800 -0.030 0.000 1.104 113 F CA -0.811 57.163 58.000 -0.042 0.000 0.913 113 F CB 1.482 40.462 39.000 -0.034 0.000 1.170 113 F HN 0.267 nan 8.300 nan 0.000 0.450 114 I N 4.173 124.839 120.570 0.161 0.000 2.315 114 I HA 0.300 4.643 4.170 0.288 0.000 0.291 114 I C -0.252 175.919 176.117 0.091 0.000 1.006 114 I CA -0.690 60.666 61.300 0.093 0.000 1.265 114 I CB 1.217 39.254 38.000 0.061 0.000 1.387 114 I HN 0.193 nan 8.210 nan 0.000 0.475 115 V N 6.129 126.080 119.914 0.061 0.000 2.465 115 V HA 0.644 4.937 4.120 0.288 0.000 0.279 115 V C 1.016 177.127 176.094 0.027 0.000 1.045 115 V CA 0.231 62.555 62.300 0.039 0.000 0.938 115 V CB 0.645 32.480 31.823 0.022 0.000 0.986 115 V HN 1.105 nan 8.190 nan 0.000 0.467 116 G N 4.453 113.266 108.800 0.021 0.000 2.582 116 G HA2 -0.314 3.818 3.960 0.288 0.000 0.288 116 G HA3 -0.314 3.818 3.960 0.288 0.000 0.288 116 G C 0.180 175.091 174.900 0.019 0.000 1.247 116 G CA 0.501 45.610 45.100 0.015 0.000 0.972 116 G HN 0.928 nan 8.290 nan 0.000 0.557 117 K N 2.682 123.091 120.400 0.015 0.000 2.412 117 K HA 0.310 4.802 4.320 0.288 0.000 0.284 117 K C -1.688 174.923 176.600 0.018 0.000 1.046 117 K CA -0.795 55.501 56.287 0.015 0.000 0.999 117 K CB 0.583 33.090 32.500 0.012 0.000 0.941 117 K HN 0.371 nan 8.250 nan 0.000 0.474 118 P HA 0.043 nan 4.420 nan 0.000 0.274 118 P C -0.793 176.519 177.300 0.020 0.000 1.231 118 P CA -0.370 62.744 63.100 0.023 0.000 0.790 118 P CB 1.050 32.766 31.700 0.026 0.000 0.951 119 T N -1.186 113.380 114.554 0.020 0.000 2.902 119 T HA 0.314 4.836 4.350 0.288 0.000 0.283 119 T C 1.446 176.161 174.700 0.025 0.000 1.009 119 T CA -0.707 61.406 62.100 0.020 0.000 1.051 119 T CB 0.478 69.357 68.868 0.018 0.000 0.999 119 T HN 0.042 nan 8.240 nan 0.000 0.474 120 I N 1.400 121.987 120.570 0.027 0.000 2.248 120 I HA -0.118 4.225 4.170 0.288 0.000 0.248 120 I C 2.425 178.570 176.117 0.046 0.000 1.107 120 I CA 1.470 62.791 61.300 0.034 0.000 1.373 120 I CB -0.711 37.308 38.000 0.032 0.000 1.055 120 I HN 0.647 nan 8.210 nan 0.000 0.418 121 M N 0.394 120.022 119.600 0.047 0.000 2.156 121 M HA 0.049 4.702 4.480 0.288 0.000 0.264 121 M C 2.212 178.534 176.300 0.036 0.000 1.067 121 M CA 1.822 57.161 55.300 0.064 0.000 1.131 121 M CB -1.206 31.432 32.600 0.063 0.000 1.368 121 M HN 0.198 nan 8.290 nan 0.000 0.416 122 G N -0.991 107.818 108.800 0.015 0.000 2.422 122 G HA2 -0.237 3.895 3.960 0.288 0.000 0.218 122 G HA3 -0.237 3.895 3.960 0.288 0.000 0.218 122 G C 1.479 176.379 174.900 0.001 0.000 1.140 122 G CA 0.987 46.082 45.100 -0.007 0.000 0.775 122 G HN 0.596 nan 8.290 nan 0.000 0.545 123 E N 0.121 120.334 120.200 0.022 0.000 2.072 123 E HA -0.105 4.417 4.350 0.288 0.000 0.191 123 E C 2.454 179.078 176.600 0.041 0.000 0.985 123 E CA 0.668 57.086 56.400 0.031 0.000 0.801 123 E CB -0.140 29.580 29.700 0.033 0.000 0.750 123 E HN 0.418 nan 8.360 nan 0.000 0.452 124 R N 0.281 120.817 120.500 0.061 0.000 2.075 124 R HA -0.133 4.379 4.340 0.288 0.000 0.232 124 R C 2.504 178.870 176.300 0.110 0.000 1.126 124 R CA 1.096 57.262 56.100 0.111 0.000 0.963 124 R CB -0.258 30.141 30.300 0.165 0.000 0.858 124 R HN 0.263 nan 8.270 nan 0.000 0.435 125 L N 0.718 121.929 121.223 -0.020 0.000 2.046 125 L HA -0.161 4.351 4.340 0.288 0.000 0.208 125 L C 2.098 178.890 176.870 -0.130 0.000 1.077 125 L CA 1.678 56.335 54.840 -0.305 0.000 0.747 125 L CB -0.628 41.174 42.059 -0.428 0.000 0.896 125 L HN 0.262 nan 8.230 nan 0.000 0.432 126 C N -0.525 118.763 119.300 -0.020 0.000 2.446 126 C HA -0.103 4.530 4.460 0.288 0.000 0.277 126 C C 2.883 177.924 174.990 0.084 0.000 1.275 126 C CA 0.990 60.074 59.018 0.110 0.000 1.727 126 C CB -0.997 26.815 27.740 0.120 0.000 2.010 126 C HN 0.601 nan 8.230 nan 0.000 0.486 127 R N 0.799 121.311 120.500 0.020 0.000 2.081 127 R HA -0.107 4.406 4.340 0.288 0.000 0.235 127 R C 1.948 178.241 176.300 -0.013 0.000 1.131 127 R CA 1.616 57.692 56.100 -0.039 0.000 0.960 127 R CB -0.208 30.098 30.300 0.011 0.000 0.856 127 R HN 0.340 nan 8.270 nan 0.000 0.436 128 I N 0.721 121.353 120.570 0.103 0.000 2.315 128 I HA -0.173 4.169 4.170 0.288 0.000 0.248 128 I C 2.011 178.258 176.117 0.216 0.000 1.117 128 I CA 1.387 62.834 61.300 0.246 0.000 1.404 128 I CB -1.267 36.949 38.000 0.360 0.000 1.071 128 I HN 0.242 nan 8.210 nan 0.000 0.419 129 T N 0.284 114.888 114.554 0.083 0.000 2.708 129 T HA -0.244 4.278 4.350 0.288 0.000 0.266 129 T C 1.863 176.517 174.700 -0.076 0.000 1.037 129 T CA 1.498 63.641 62.100 0.072 0.000 1.146 129 T CB -0.214 68.727 68.868 0.121 0.000 0.865 129 T HN 0.368 nan 8.240 nan 0.000 0.435 130 Q N 0.403 119.958 119.800 -0.409 0.000 2.084 130 Q HA -0.171 4.341 4.340 0.288 0.000 0.202 130 Q C 2.173 177.769 176.000 -0.674 0.000 0.978 130 Q CA 1.233 56.477 55.803 -0.932 0.000 0.844 130 Q CB 0.021 27.857 28.738 -1.504 0.000 0.898 130 Q HN 0.344 nan 8.270 nan 0.000 0.426 131 E N 0.199 120.165 120.200 -0.390 0.000 2.153 131 E HA -0.146 4.376 4.350 0.288 0.000 0.194 131 E C 2.098 178.518 176.600 -0.300 0.000 0.988 131 E CA 1.340 57.571 56.400 -0.282 0.000 0.811 131 E CB -0.196 29.456 29.700 -0.080 0.000 0.746 131 E HN 0.484 nan 8.360 nan 0.000 0.466 132 S N 0.737 116.358 115.700 -0.133 0.000 2.402 132 S HA -0.132 4.510 4.470 0.288 0.000 0.229 132 S C 2.045 176.624 174.600 -0.034 0.000 1.021 132 S CA 0.932 59.085 58.200 -0.079 0.000 0.974 132 S CB -0.307 63.020 63.200 0.211 0.000 0.800 132 S HN 0.203 nan 8.310 nan 0.000 0.484 133 L N 0.439 121.644 121.223 -0.031 0.000 2.044 133 L HA 0.102 4.615 4.340 0.288 0.000 0.205 133 L C 2.259 179.239 176.870 0.184 0.000 1.075 133 L CA 1.688 56.570 54.840 0.070 0.000 0.747 133 L CB -1.214 40.873 42.059 0.048 0.000 0.903 133 L HN 0.203 nan 8.230 nan 0.000 0.435 134 Y N 0.079 120.334 120.300 -0.075 0.000 2.165 134 Y HA -0.235 4.486 4.550 0.285 0.000 0.286 134 Y C 2.643 178.493 175.900 -0.084 0.000 1.155 134 Y CA 1.379 59.435 58.100 -0.073 0.000 1.164 134 Y CB -1.009 37.388 38.460 -0.106 0.000 0.978 134 Y HN 0.308 nan 8.280 nan 0.000 0.513 135 L N -0.389 120.845 121.223 0.019 0.000 2.046 135 L HA -0.183 4.330 4.340 0.288 0.000 0.208 135 L C 2.299 179.170 176.870 0.001 0.000 1.077 135 L CA 1.856 56.652 54.840 -0.074 0.000 0.747 135 L CB -0.518 41.370 42.059 -0.284 0.000 0.896 135 L HN 0.158 nan 8.230 nan 0.000 0.432 136 A N 0.256 123.101 122.820 0.042 0.000 1.929 136 A HA -0.105 4.387 4.320 0.288 0.000 0.216 136 A C 2.169 179.815 177.584 0.103 0.000 1.176 136 A CA 1.371 53.462 52.037 0.091 0.000 0.628 136 A CB -0.708 18.378 19.000 0.142 0.000 0.816 136 A HN 0.533 nan 8.150 nan 0.000 0.444 137 L N -1.047 120.235 121.223 0.098 0.000 2.201 137 L HA -0.123 4.390 4.340 0.288 0.000 0.212 137 L C 2.638 179.543 176.870 0.057 0.000 1.105 137 L CA 0.971 55.851 54.840 0.067 0.000 0.775 137 L CB -0.362 41.718 42.059 0.036 0.000 0.913 137 L HN 0.335 nan 8.230 nan 0.000 0.440 138 R N -0.550 119.984 120.500 0.057 0.000 2.276 138 R HA 0.009 4.522 4.340 0.288 0.000 0.203 138 R C 1.932 178.345 176.300 0.188 0.000 1.017 138 R CA 0.758 56.915 56.100 0.096 0.000 1.010 138 R CB -0.024 30.304 30.300 0.047 0.000 0.900 138 R HN 0.404 nan 8.270 nan 0.000 0.469 139 M N 0.067 119.730 119.600 0.105 0.000 2.509 139 M HA 0.062 4.714 4.480 0.288 0.000 0.250 139 M C 0.171 176.484 176.300 0.020 0.000 1.132 139 M CA 0.217 55.545 55.300 0.047 0.000 1.080 139 M CB 0.849 33.473 32.600 0.041 0.000 1.408 139 M HN -0.215 nan 8.290 nan 0.000 0.484 140 V N 3.995 123.962 119.914 0.089 0.000 2.450 140 V HA 0.067 4.359 4.120 0.288 0.000 0.281 140 V C 0.050 176.181 176.094 0.061 0.000 1.019 140 V CA 0.412 62.773 62.300 0.102 0.000 1.062 140 V CB -0.805 31.093 31.823 0.125 0.000 0.979 140 V HN 0.415 nan 8.190 nan 0.000 0.477 141 K N 4.630 125.040 120.400 0.016 0.000 2.660 141 K HA 0.527 5.019 4.320 0.288 0.000 0.285 141 K C -3.436 173.164 176.600 0.000 0.000 0.997 141 K CA -1.900 54.377 56.287 -0.016 0.000 0.861 141 K CB 1.590 33.988 32.500 -0.170 0.000 1.469 141 K HN 0.187 nan 8.250 nan 0.000 0.395 142 P HA 0.072 nan 4.420 nan 0.000 0.266 142 P C 0.581 177.876 177.300 -0.009 0.000 1.195 142 P CA 1.660 64.767 63.100 0.011 0.000 0.768 142 P CB 0.733 32.441 31.700 0.014 0.000 0.838 143 G N 2.158 110.954 108.800 -0.007 0.000 2.258 143 G HA2 -0.260 3.872 3.960 0.288 0.000 0.233 143 G HA3 -0.260 3.872 3.960 0.288 0.000 0.233 143 G C 0.210 175.097 174.900 -0.022 0.000 1.006 143 G CA -0.165 44.926 45.100 -0.016 0.000 0.620 143 G HN 0.587 nan 8.290 nan 0.000 0.511 144 I N 1.458 122.013 120.570 -0.024 0.000 2.532 144 I HA 0.421 4.764 4.170 0.288 0.000 0.292 144 I C 0.159 176.260 176.117 -0.026 0.000 1.014 144 I CA -0.920 60.365 61.300 -0.026 0.000 1.340 144 I CB 0.853 38.836 38.000 -0.029 0.000 1.422 144 I HN 0.205 nan 8.210 nan 0.000 0.528 145 N N 5.649 124.330 118.700 -0.032 0.000 2.498 145 N HA 0.197 5.109 4.740 0.288 0.000 0.287 145 N C 0.744 176.220 175.510 -0.056 0.000 1.097 145 N CA -0.234 52.788 53.050 -0.046 0.000 0.973 145 N CB 1.648 40.110 38.487 -0.042 0.000 1.153 145 N HN 0.676 nan 8.380 nan 0.000 0.472 146 L N 2.515 123.683 121.223 -0.093 0.000 2.127 146 L HA -0.137 4.376 4.340 0.288 0.000 0.211 146 L C 2.495 179.310 176.870 -0.093 0.000 1.089 146 L CA 1.002 55.772 54.840 -0.116 0.000 0.757 146 L CB -0.228 41.714 42.059 -0.195 0.000 0.899 146 L HN 0.618 nan 8.230 nan 0.000 0.434 147 R N 0.541 120.988 120.500 -0.088 0.000 2.117 147 R HA -0.215 4.297 4.340 0.288 0.000 0.243 147 R C 2.025 178.300 176.300 -0.042 0.000 1.143 147 R CA 1.711 57.764 56.100 -0.079 0.000 0.968 147 R CB -0.046 30.215 30.300 -0.065 0.000 0.863 147 R HN 0.465 nan 8.270 nan 0.000 0.444 148 E N 0.162 120.346 120.200 -0.026 0.000 2.047 148 E HA -0.178 4.344 4.350 0.288 0.000 0.191 148 E C 2.078 178.686 176.600 0.015 0.000 0.987 148 E CA 1.497 57.896 56.400 -0.002 0.000 0.799 148 E CB -0.116 29.582 29.700 -0.003 0.000 0.752 148 E HN 0.407 nan 8.360 nan 0.000 0.449 149 I N 1.078 121.656 120.570 0.013 0.000 2.179 149 I HA -0.204 4.139 4.170 0.288 0.000 0.242 149 I C 2.596 178.748 176.117 0.059 0.000 1.088 149 I CA 1.284 62.611 61.300 0.045 0.000 1.357 149 I CB -0.666 37.370 38.000 0.060 0.000 1.051 149 I HN 0.180 nan 8.210 nan 0.000 0.409 150 G N 0.533 109.342 108.800 0.014 0.000 2.418 150 G HA2 -0.241 3.891 3.960 0.288 0.000 0.217 150 G HA3 -0.241 3.891 3.960 0.288 0.000 0.217 150 G C 1.882 176.826 174.900 0.073 0.000 1.158 150 G CA 0.869 45.978 45.100 0.016 0.000 0.771 150 G HN 0.496 nan 8.290 nan 0.000 0.545 151 A N 1.305 124.154 122.820 0.048 0.000 1.883 151 A HA 0.173 4.666 4.320 0.288 0.000 0.217 151 A C 2.845 180.492 177.584 0.105 0.000 1.186 151 A CA 2.561 54.643 52.037 0.076 0.000 0.624 151 A CB -0.932 18.097 19.000 0.048 0.000 0.822 151 A HN 0.863 nan 8.150 nan 0.000 0.444 152 A N -0.318 122.560 122.820 0.096 0.000 1.933 152 A HA -0.057 4.435 4.320 0.288 0.000 0.218 152 A C 2.131 179.813 177.584 0.164 0.000 1.175 152 A CA 1.493 53.598 52.037 0.113 0.000 0.628 152 A CB -0.600 18.447 19.000 0.079 0.000 0.814 152 A HN 0.515 nan 8.150 nan 0.000 0.444 153 I N -0.653 120.018 120.570 0.170 0.000 2.179 153 I HA -0.312 4.030 4.170 0.288 0.000 0.242 153 I C 2.825 179.101 176.117 0.266 0.000 1.088 153 I CA 1.868 63.300 61.300 0.221 0.000 1.357 153 I CB -0.388 37.753 38.000 0.234 0.000 1.051 153 I HN 0.553 nan 8.210 nan 0.000 0.409 154 Q N 1.600 121.540 119.800 0.234 0.000 2.050 154 Q HA -0.291 4.221 4.340 0.288 0.000 0.202 154 Q C 2.292 178.398 176.000 0.177 0.000 0.980 154 Q CA 1.928 57.861 55.803 0.216 0.000 0.840 154 Q CB -0.092 28.780 28.738 0.223 0.000 0.898 154 Q HN 0.337 nan 8.270 nan 0.000 0.424 155 K N -0.555 119.945 120.400 0.166 0.000 2.097 155 K HA -0.189 4.303 4.320 0.288 0.000 0.206 155 K C 1.926 178.616 176.600 0.149 0.000 1.049 155 K CA 1.350 57.716 56.287 0.133 0.000 0.933 155 K CB -0.280 32.292 32.500 0.121 0.000 0.717 155 K HN 0.248 nan 8.250 nan 0.000 0.442 156 F N 0.991 120.980 119.950 0.065 0.000 2.084 156 F HA -0.189 4.510 4.527 0.287 0.000 0.296 156 F C 1.867 177.706 175.800 0.064 0.000 1.111 156 F CA 1.257 59.292 58.000 0.058 0.000 1.224 156 F CB -0.491 38.549 39.000 0.068 0.000 0.991 156 F HN -0.223 nan 8.300 nan 0.000 0.471 157 V N 0.872 120.878 119.914 0.153 0.000 2.255 157 V HA -0.325 3.967 4.120 0.288 0.000 0.247 157 V C 2.270 178.362 176.094 -0.003 0.000 1.051 157 V CA 2.463 64.822 62.300 0.098 0.000 1.018 157 V CB -0.780 31.179 31.823 0.228 0.000 0.641 157 V HN 0.380 nan 8.190 nan 0.000 0.445 158 E N 0.225 120.435 120.200 0.018 0.000 2.204 158 E HA -0.154 4.369 4.350 0.288 0.000 0.195 158 E C 2.192 178.725 176.600 -0.111 0.000 0.990 158 E CA 1.116 57.503 56.400 -0.022 0.000 0.821 158 E CB -0.313 29.395 29.700 0.015 0.000 0.750 158 E HN 0.611 nan 8.360 nan 0.000 0.477 159 A N 1.334 124.068 122.820 -0.143 0.000 2.121 159 A HA -0.146 4.347 4.320 0.288 0.000 0.218 159 A C 1.665 179.076 177.584 -0.288 0.000 1.154 159 A CA 0.965 52.893 52.037 -0.182 0.000 0.679 159 A CB -0.013 18.889 19.000 -0.164 0.000 0.795 159 A HN 0.025 nan 8.150 nan 0.000 0.458 160 E N -1.413 118.544 120.200 -0.404 0.000 2.474 160 E HA 0.207 4.730 4.350 0.288 0.000 0.195 160 E C 1.201 177.316 176.600 -0.809 0.000 1.039 160 E CA 0.626 56.661 56.400 -0.609 0.000 0.881 160 E CB 0.046 29.324 29.700 -0.704 0.000 0.970 160 E HN 0.744 nan 8.360 nan 0.000 0.486 161 G N 1.041 109.544 108.800 -0.495 0.000 2.157 161 G HA2 -0.257 3.875 3.960 0.288 0.000 0.248 161 G HA3 -0.257 3.875 3.960 0.288 0.000 0.248 161 G C 0.036 174.787 174.900 -0.248 0.000 0.979 161 G CA 0.087 44.966 45.100 -0.368 0.000 0.650 161 G HN 0.129 nan 8.290 nan 0.000 0.529 162 F N 1.300 121.223 119.950 -0.045 0.000 2.461 162 F HA 0.828 5.527 4.527 0.288 0.000 0.337 162 F C 0.938 176.730 175.800 -0.012 0.000 1.079 162 F CA -1.176 56.809 58.000 -0.025 0.000 1.032 162 F CB 1.473 40.460 39.000 -0.022 0.000 1.327 162 F HN 0.366 nan 8.300 nan 0.000 0.491 163 S N -0.634 115.200 115.700 0.223 0.000 2.570 163 S HA 0.807 5.449 4.470 0.288 0.000 0.286 163 S C -1.403 173.259 174.600 0.103 0.000 1.099 163 S CA -0.841 57.429 58.200 0.118 0.000 0.913 163 S CB 1.542 64.783 63.200 0.070 0.000 1.085 163 S HN 0.329 nan 8.310 nan 0.000 0.480 164 V N 2.317 122.284 119.914 0.088 0.000 2.407 164 V HA 0.345 4.638 4.120 0.288 0.000 0.278 164 V C 0.066 176.199 176.094 0.065 0.000 1.037 164 V CA -0.799 61.565 62.300 0.107 0.000 0.900 164 V CB 1.395 33.324 31.823 0.176 0.000 0.983 164 V HN 0.823 nan 8.190 nan 0.000 0.459 165 V N 7.122 127.093 119.914 0.095 0.000 2.585 165 V HA 0.123 4.416 4.120 0.288 0.000 0.296 165 V C 1.500 177.668 176.094 0.124 0.000 1.035 165 V CA 0.029 62.389 62.300 0.100 0.000 1.084 165 V CB 0.695 32.605 31.823 0.145 0.000 0.953 165 V HN 0.822 nan 8.190 nan 0.000 0.483 166 R N 3.071 123.577 120.500 0.009 0.000 2.112 166 R HA 0.007 4.520 4.340 0.288 0.000 0.216 166 R C 1.859 178.204 176.300 0.075 0.000 1.080 166 R CA 0.552 56.623 56.100 -0.049 0.000 0.996 166 R CB -0.025 30.115 30.300 -0.267 0.000 0.902 166 R HN 0.708 nan 8.270 nan 0.000 0.449 167 E N 0.036 120.228 120.200 -0.013 0.000 2.160 167 E HA -0.111 4.412 4.350 0.288 0.000 0.195 167 E C -0.114 176.225 176.600 -0.435 0.000 0.991 167 E CA 1.204 57.452 56.400 -0.253 0.000 0.810 167 E CB -0.149 29.293 29.700 -0.429 0.000 0.742 167 E HN 0.268 nan 8.360 nan 0.000 0.466 168 Y N -1.108 119.243 120.300 0.086 0.000 2.487 168 Y HA 0.485 5.199 4.550 0.274 0.000 0.337 168 Y C 0.286 176.308 175.900 0.203 0.000 1.076 168 Y CA -1.514 56.649 58.100 0.104 0.000 1.115 168 Y CB 1.399 39.895 38.460 0.060 0.000 1.235 168 Y HN 0.005 nan 8.280 nan 0.000 0.468 169 C N -0.981 118.519 119.300 0.334 0.000 3.285 169 C HA 0.978 5.610 4.460 0.288 0.000 0.320 169 C C 0.577 175.784 174.990 0.362 0.000 1.411 169 C CA -0.834 58.338 59.018 0.257 0.000 1.429 169 C CB 1.141 28.910 27.740 0.048 0.000 1.812 169 C HN 1.116 nan 8.230 nan 0.000 0.454 170 G N -0.170 108.759 108.800 0.215 0.000 2.653 170 G HA2 0.625 4.758 3.960 0.288 0.000 0.265 170 G HA3 0.625 4.758 3.960 0.288 0.000 0.265 170 G C -0.733 174.325 174.900 0.263 0.000 1.237 170 G CA 0.243 45.507 45.100 0.273 0.000 0.946 170 G HN 1.550 nan 8.290 nan 0.000 0.522 171 H N -3.875 115.339 119.070 0.241 0.000 3.003 171 H HA 0.562 5.307 4.556 0.316 0.000 0.327 171 H C 0.140 175.609 175.328 0.235 0.000 1.353 171 H CA -0.676 55.490 56.048 0.196 0.000 1.142 171 H CB 0.461 30.364 29.762 0.236 0.000 1.864 171 H HN 0.833 nan 8.280 nan 0.000 0.529 172 G N 0.258 109.222 108.800 0.274 0.000 2.594 172 G HA2 0.425 4.558 3.960 0.288 0.000 0.243 172 G HA3 0.425 4.558 3.960 0.288 0.000 0.243 172 G C -0.618 174.443 174.900 0.268 0.000 1.229 172 G CA -0.106 45.141 45.100 0.244 0.000 0.843 172 G HN 0.888 nan 8.290 nan 0.000 0.578 173 I N 0.088 120.775 120.570 0.195 0.000 2.842 173 I HA 0.644 4.986 4.170 0.288 0.000 0.297 173 I C 0.318 176.505 176.117 0.116 0.000 1.380 173 I CA 0.017 61.403 61.300 0.144 0.000 1.018 173 I CB 1.833 39.924 38.000 0.152 0.000 1.311 173 I HN 0.928 nan 8.210 nan 0.000 0.439 174 G N 5.217 114.048 108.800 0.051 0.000 3.019 174 G HA2 0.134 4.267 3.960 0.288 0.000 0.125 174 G HA3 0.134 4.267 3.960 0.288 0.000 0.125 174 G C 0.241 175.099 174.900 -0.071 0.000 1.193 174 G CA -0.346 44.818 45.100 0.107 0.000 1.432 174 G HN 0.514 nan 8.290 nan 0.000 0.687 175 R N 0.595 120.940 120.500 -0.259 0.000 2.236 175 R HA 0.209 4.722 4.340 0.288 0.000 0.208 175 R C 1.233 177.466 176.300 -0.113 0.000 1.036 175 R CA 0.749 56.664 56.100 -0.308 0.000 1.001 175 R CB 0.087 30.174 30.300 -0.353 0.000 0.896 175 R HN 0.379 nan 8.270 nan 0.000 0.464 176 G N -0.938 107.742 108.800 -0.200 0.000 2.417 176 G HA2 0.189 4.321 3.960 0.288 0.000 0.334 176 G HA3 0.189 4.321 3.960 0.288 0.000 0.334 176 G C -0.217 174.330 174.900 -0.589 0.000 1.150 176 G CA -0.644 44.319 45.100 -0.228 0.000 0.923 176 G HN -0.060 nan 8.290 nan 0.000 0.485 177 F N 0.806 120.299 119.950 -0.762 0.000 2.039 177 F HA 0.065 4.776 4.527 0.308 0.000 0.294 177 F C 0.958 176.355 175.800 -0.671 0.000 1.130 177 F CA 0.827 58.308 58.000 -0.865 0.000 1.189 177 F CB -0.411 38.139 39.000 -0.750 0.000 0.983 177 F HN 0.417 nan 8.300 nan 0.000 0.471 178 H N 0.376 119.454 119.070 0.012 0.000 2.725 178 H HA 0.374 4.938 4.556 0.013 0.000 0.283 178 H C -0.308 175.057 175.328 0.063 0.000 1.110 178 H CA -0.565 55.435 56.048 -0.080 0.000 1.289 178 H CB 0.438 30.008 29.762 -0.320 0.000 1.400 178 H HN 0.221 nan 8.280 nan 0.000 0.493 179 E N 1.488 121.808 120.200 0.200 0.000 2.446 179 E HA 0.270 4.792 4.350 0.288 0.000 0.251 179 E C -0.178 176.511 176.600 0.149 0.000 1.087 179 E CA -1.034 55.453 56.400 0.144 0.000 0.937 179 E CB 1.482 31.248 29.700 0.110 0.000 1.254 179 E HN 0.511 nan 8.360 nan 0.000 0.479 180 E N 1.617 121.875 120.200 0.097 0.000 2.318 180 E HA 0.220 4.742 4.350 0.288 0.000 0.265 180 E C -2.087 174.545 176.600 0.053 0.000 1.069 180 E CA -1.639 54.799 56.400 0.063 0.000 0.893 180 E CB 0.916 30.636 29.700 0.033 0.000 1.076 180 E HN 0.263 nan 8.360 nan 0.000 0.414 181 P HA 0.127 nan 4.420 nan 0.000 0.284 181 P C -1.047 176.238 177.300 -0.026 0.000 1.287 181 P CA -0.591 62.482 63.100 -0.045 0.000 0.824 181 P CB 0.892 32.517 31.700 -0.125 0.000 1.180 182 Q N -0.423 119.353 119.800 -0.040 0.000 2.288 182 Q HA 0.366 4.878 4.340 0.288 0.000 0.254 182 Q C -0.617 175.315 176.000 -0.113 0.000 0.932 182 Q CA -0.534 55.253 55.803 -0.026 0.000 0.902 182 Q CB 1.035 29.751 28.738 -0.038 0.000 1.203 182 Q HN 0.164 nan 8.270 nan 0.000 0.415 183 V N 4.579 124.428 119.914 -0.109 0.000 2.250 183 V HA 0.150 4.442 4.120 0.288 0.000 0.268 183 V C -0.471 175.398 176.094 -0.376 0.000 1.043 183 V CA -0.563 61.609 62.300 -0.214 0.000 0.814 183 V CB 0.317 32.069 31.823 -0.119 0.000 1.072 183 V HN 0.588 nan 8.190 nan 0.000 0.451 184 L N 3.403 124.405 121.223 -0.368 0.000 2.461 184 L HA 0.279 4.792 4.340 0.288 0.000 0.272 184 L C 0.943 177.531 176.870 -0.470 0.000 1.197 184 L CA 0.586 55.148 54.840 -0.463 0.000 0.836 184 L CB -0.073 41.614 42.059 -0.621 0.000 1.105 184 L HN 0.565 nan 8.230 nan 0.000 0.477 185 H N 2.219 121.325 119.070 0.059 0.000 2.550 185 H HA 0.318 5.045 4.556 0.286 0.000 0.304 185 H C -1.099 174.371 175.328 0.237 0.000 1.086 185 H CA -0.184 55.952 56.048 0.147 0.000 1.089 185 H CB -0.319 29.562 29.762 0.199 0.000 1.528 185 H HN 0.539 nan 8.280 nan 0.000 0.539 186 Y N -3.393 116.971 120.300 0.107 0.000 2.689 186 Y HA 0.349 5.071 4.550 0.287 0.000 0.333 186 Y C -1.361 174.567 175.900 0.047 0.000 1.208 186 Y CA -1.974 56.179 58.100 0.088 0.000 1.055 186 Y CB 0.848 39.360 38.460 0.086 0.000 1.304 186 Y HN -0.124 nan 8.280 nan 0.000 0.455 187 D N 1.366 121.865 120.400 0.164 0.000 2.383 187 D HA 0.410 5.222 4.640 0.288 0.000 0.252 187 D C -0.816 175.510 176.300 0.044 0.000 1.166 187 D CA 0.632 54.661 54.000 0.049 0.000 0.879 187 D CB 0.936 41.791 40.800 0.091 0.000 1.164 187 D HN 0.779 nan 8.370 nan 0.000 0.462 188 S N 2.836 118.483 115.700 -0.087 0.000 2.575 188 S HA 0.301 4.944 4.470 0.288 0.000 0.278 188 S C 0.617 175.193 174.600 -0.039 0.000 1.139 188 S CA -0.856 57.313 58.200 -0.052 0.000 0.954 188 S CB 1.045 64.131 63.200 -0.190 0.000 1.054 188 S HN 0.513 nan 8.310 nan 0.000 0.483 189 R N 2.426 122.925 120.500 -0.001 0.000 2.316 189 R HA 0.052 4.565 4.340 0.288 0.000 0.202 189 R C 1.328 177.615 176.300 -0.021 0.000 1.029 189 R CA 0.544 56.639 56.100 -0.008 0.000 1.018 189 R CB 0.052 30.356 30.300 0.006 0.000 0.888 189 R HN 0.705 nan 8.270 nan 0.000 0.471 190 E N 0.940 121.122 120.200 -0.030 0.000 2.385 190 E HA -0.000 4.522 4.350 0.288 0.000 0.194 190 E C -0.351 176.213 176.600 -0.059 0.000 1.013 190 E CA 0.347 56.725 56.400 -0.037 0.000 0.866 190 E CB 0.514 30.196 29.700 -0.030 0.000 0.832 190 E HN 0.078 nan 8.360 nan 0.000 0.500 191 T N 1.314 115.819 114.554 -0.082 0.000 2.780 191 T HA 0.223 4.745 4.350 0.288 0.000 0.294 191 T C -0.188 174.465 174.700 -0.078 0.000 0.949 191 T CA -0.457 61.584 62.100 -0.099 0.000 1.074 191 T CB 0.727 69.508 68.868 -0.144 0.000 0.910 191 T HN -0.031 nan 8.240 nan 0.000 0.501 192 N N 3.008 121.664 118.700 -0.074 0.000 2.839 192 N HA 0.246 5.158 4.740 0.288 0.000 0.230 192 N C -1.853 173.618 175.510 -0.066 0.000 1.388 192 N CA -0.279 52.735 53.050 -0.060 0.000 0.747 192 N CB 0.829 39.290 38.487 -0.044 0.000 1.411 192 N HN 0.328 nan 8.380 nan 0.000 0.556 193 V N 2.251 122.117 119.914 -0.081 0.000 2.488 193 V HA 0.394 4.686 4.120 0.288 0.000 0.293 193 V C -0.102 175.942 176.094 -0.083 0.000 1.027 193 V CA -0.815 61.432 62.300 -0.089 0.000 0.862 193 V CB 1.855 33.598 31.823 -0.132 0.000 1.008 193 V HN 0.204 nan 8.190 nan 0.000 0.428 194 V N 6.132 126.012 119.914 -0.057 0.000 2.432 194 V HA 0.320 4.613 4.120 0.288 0.000 0.271 194 V C 0.278 176.353 176.094 -0.032 0.000 1.046 194 V CA -0.492 61.784 62.300 -0.041 0.000 0.945 194 V CB 1.171 32.978 31.823 -0.026 0.000 0.992 194 V HN 0.610 nan 8.190 nan 0.000 0.471 195 L N 5.975 127.184 121.223 -0.022 0.000 2.499 195 L HA 0.237 4.749 4.340 0.288 0.000 0.281 195 L C 0.409 177.298 176.870 0.030 0.000 1.234 195 L CA 0.983 55.834 54.840 0.017 0.000 0.839 195 L CB -0.095 42.003 42.059 0.066 0.000 1.104 195 L HN 0.622 nan 8.230 nan 0.000 0.500 196 K N 2.356 122.788 120.400 0.054 0.000 2.502 196 K HA 0.490 4.983 4.320 0.288 0.000 0.257 196 K C -2.588 174.049 176.600 0.062 0.000 0.938 196 K CA -1.827 54.487 56.287 0.045 0.000 0.819 196 K CB 1.764 34.285 32.500 0.034 0.000 1.333 196 K HN 0.210 nan 8.250 nan 0.000 0.434 197 P HA -0.023 nan 4.420 nan 0.000 0.267 197 P C 0.563 177.893 177.300 0.050 0.000 1.200 197 P CA 0.982 64.109 63.100 0.044 0.000 0.772 197 P CB 0.539 32.257 31.700 0.030 0.000 0.855 198 G N 1.277 110.107 108.800 0.049 0.000 2.241 198 G HA2 -0.278 3.855 3.960 0.288 0.000 0.244 198 G HA3 -0.278 3.855 3.960 0.288 0.000 0.244 198 G C 0.237 175.185 174.900 0.080 0.000 0.998 198 G CA -0.211 44.920 45.100 0.052 0.000 0.621 198 G HN 0.458 nan 8.290 nan 0.000 0.519 199 M N 2.218 121.886 119.600 0.113 0.000 2.228 199 M HA 0.440 5.092 4.480 0.288 0.000 0.351 199 M C 0.678 177.094 176.300 0.192 0.000 1.233 199 M CA 1.058 56.465 55.300 0.179 0.000 1.129 199 M CB 0.838 33.581 32.600 0.238 0.000 1.604 199 M HN 0.424 nan 8.290 nan 0.000 0.457 200 T N 1.490 116.169 114.554 0.208 0.000 2.840 200 T HA 0.778 5.301 4.350 0.288 0.000 0.287 200 T C -0.791 174.044 174.700 0.225 0.000 0.991 200 T CA -0.778 61.389 62.100 0.112 0.000 0.964 200 T CB 0.749 69.670 68.868 0.089 0.000 0.954 200 T HN 0.599 nan 8.240 nan 0.000 0.438 201 F N -0.817 119.144 119.950 0.018 0.000 2.789 201 F HA 0.859 5.546 4.527 0.267 0.000 0.319 201 F C -0.475 175.296 175.800 -0.048 0.000 1.168 201 F CA -1.179 56.809 58.000 -0.020 0.000 0.934 201 F CB 0.974 39.968 39.000 -0.009 0.000 1.375 201 F HN 0.682 nan 8.300 nan 0.000 0.480 202 T N -0.534 114.065 114.554 0.076 0.000 2.940 202 T HA 0.826 5.348 4.350 0.288 0.000 0.288 202 T C -0.906 173.922 174.700 0.214 0.000 1.033 202 T CA -0.667 61.431 62.100 -0.003 0.000 1.033 202 T CB 1.712 70.474 68.868 -0.176 0.000 1.079 202 T HN 0.722 nan 8.240 nan 0.000 0.496 203 I N 1.934 122.630 120.570 0.210 0.000 2.466 203 I HA 0.397 4.739 4.170 0.288 0.000 0.289 203 I C -0.399 175.878 176.117 0.265 0.000 1.026 203 I CA -0.726 60.781 61.300 0.344 0.000 1.078 203 I CB 1.975 40.151 38.000 0.294 0.000 1.249 203 I HN 0.962 nan 8.210 nan 0.000 0.429 204 E N 6.225 126.607 120.200 0.302 0.000 3.711 204 E HA 0.249 4.771 4.350 0.288 0.000 0.267 204 E C -2.898 173.485 176.600 -0.362 0.000 1.198 204 E CA -1.540 54.882 56.400 0.037 0.000 1.150 204 E CB 0.667 30.462 29.700 0.159 0.000 1.297 204 E HN 0.206 nan 8.360 nan 0.000 0.399 205 P HA -0.051 nan 4.420 nan 0.000 0.264 205 P C -0.380 176.783 177.300 -0.229 0.000 1.183 205 P CA 0.343 63.007 63.100 -0.727 0.000 0.763 205 P CB 0.757 32.261 31.700 -0.326 0.000 0.807 206 M N 2.871 122.407 119.600 -0.107 0.000 2.167 206 M HA 0.326 4.979 4.480 0.288 0.000 0.333 206 M C -0.603 175.696 176.300 -0.002 0.000 1.030 206 M CA -0.821 54.457 55.300 -0.037 0.000 0.963 206 M CB 1.918 34.516 32.600 -0.004 0.000 1.589 206 M HN 0.045 nan 8.290 nan 0.000 0.431 207 V N 3.763 123.660 119.914 -0.029 0.000 2.495 207 V HA 0.470 4.762 4.120 0.288 0.000 0.298 207 V C -0.427 175.616 176.094 -0.084 0.000 1.031 207 V CA -0.996 61.288 62.300 -0.026 0.000 0.871 207 V CB 1.856 33.658 31.823 -0.036 0.000 0.988 207 V HN 0.748 nan 8.190 nan 0.000 0.432 208 N N 2.506 121.183 118.700 -0.038 0.000 2.405 208 N HA 0.542 5.455 4.740 0.288 0.000 0.299 208 N C 0.874 176.359 175.510 -0.041 0.000 1.075 208 N CA -0.128 52.892 53.050 -0.050 0.000 0.884 208 N CB 2.132 40.620 38.487 0.001 0.000 1.194 208 N HN 0.710 nan 8.380 nan 0.000 0.491 209 A N 1.479 124.249 122.820 -0.084 0.000 1.930 209 A HA 0.101 4.593 4.320 0.288 0.000 0.217 209 A C 1.296 178.994 177.584 0.191 0.000 1.175 209 A CA 1.720 53.788 52.037 0.051 0.000 0.627 209 A CB -0.618 18.384 19.000 0.004 0.000 0.815 209 A HN 0.645 nan 8.150 nan 0.000 0.443 210 G N -0.540 108.313 108.800 0.087 0.000 3.182 210 G HA2 0.408 4.541 3.960 0.288 0.000 0.167 210 G HA3 0.408 4.541 3.960 0.288 0.000 0.167 210 G C -0.122 174.815 174.900 0.061 0.000 1.537 210 G CA -0.601 44.543 45.100 0.073 0.000 1.046 210 G HN 0.360 nan 8.290 nan 0.000 0.580 211 K N 0.570 120.992 120.400 0.036 0.000 2.202 211 K HA 0.157 4.649 4.320 0.288 0.000 0.264 211 K C 1.385 177.997 176.600 0.020 0.000 1.010 211 K CA -0.131 56.170 56.287 0.025 0.000 0.940 211 K CB 1.570 34.078 32.500 0.014 0.000 0.983 211 K HN 0.575 nan 8.250 nan 0.000 0.475 212 K N 0.427 120.833 120.400 0.011 0.000 2.211 212 K HA -0.079 4.413 4.320 0.288 0.000 0.203 212 K C -0.232 176.370 176.600 0.004 0.000 1.050 212 K CA 0.978 57.267 56.287 0.004 0.000 0.945 212 K CB 0.035 32.521 32.500 -0.023 0.000 0.732 212 K HN 0.350 nan 8.250 nan 0.000 0.451 213 E N 1.607 121.807 120.200 -0.000 0.000 2.502 213 E HA 0.057 4.580 4.350 0.288 0.000 0.261 213 E C -0.219 176.390 176.600 0.016 0.000 0.974 213 E CA 0.239 56.641 56.400 0.003 0.000 0.936 213 E CB 0.311 30.010 29.700 -0.001 0.000 0.926 213 E HN 0.425 nan 8.360 nan 0.000 0.459 214 I N -0.810 119.776 120.570 0.026 0.000 2.892 214 I HA 0.616 4.959 4.170 0.288 0.000 0.306 214 I C -0.533 175.605 176.117 0.036 0.000 1.078 214 I CA -0.905 60.419 61.300 0.040 0.000 1.032 214 I CB 2.097 40.144 38.000 0.079 0.000 1.229 214 I HN 0.192 nan 8.210 nan 0.000 0.435 215 R N 1.625 122.147 120.500 0.036 0.000 2.575 215 R HA 0.644 5.156 4.340 0.288 0.000 0.293 215 R C -1.102 175.222 176.300 0.041 0.000 0.983 215 R CA -0.827 55.291 56.100 0.031 0.000 0.887 215 R CB 2.488 32.800 30.300 0.020 0.000 1.184 215 R HN 0.792 nan 8.270 nan 0.000 0.445 216 T N 4.059 118.638 114.554 0.041 0.000 2.889 216 T HA 0.277 4.799 4.350 0.288 0.000 0.291 216 T C 0.737 175.460 174.700 0.038 0.000 0.995 216 T CA -0.481 61.649 62.100 0.050 0.000 1.092 216 T CB 0.700 69.592 68.868 0.041 0.000 0.954 216 T HN 0.166 nan 8.240 nan 0.000 0.506 217 M N 1.990 121.621 119.600 0.053 0.000 2.055 217 M HA 0.288 4.940 4.480 0.288 0.000 0.279 217 M C 1.263 177.583 176.300 0.034 0.000 1.236 217 M CA -0.123 55.204 55.300 0.046 0.000 1.074 217 M CB 0.002 32.641 32.600 0.064 0.000 1.394 217 M HN 0.536 nan 8.290 nan 0.000 0.492 218 K N 0.322 120.740 120.400 0.030 0.000 2.437 218 K HA -0.009 4.484 4.320 0.288 0.000 0.198 218 K C 0.236 176.851 176.600 0.025 0.000 1.024 218 K CA 0.265 56.562 56.287 0.016 0.000 1.148 218 K CB -0.186 32.322 32.500 0.012 0.000 0.860 218 K HN 0.552 nan 8.250 nan 0.000 0.515 219 D N -0.686 119.748 120.400 0.057 0.000 2.340 219 D HA 0.040 4.853 4.640 0.288 0.000 0.220 219 D C 1.160 177.502 176.300 0.070 0.000 1.039 219 D CA 0.358 54.417 54.000 0.098 0.000 0.866 219 D CB 0.253 41.145 40.800 0.155 0.000 0.913 219 D HN 0.119 nan 8.370 nan 0.000 0.523 220 G N -0.803 107.980 108.800 -0.028 0.000 2.184 220 G HA2 -0.329 3.804 3.960 0.288 0.000 0.264 220 G HA3 -0.329 3.804 3.960 0.288 0.000 0.264 220 G C 0.468 175.126 174.900 -0.403 0.000 0.975 220 G CA 0.544 45.505 45.100 -0.231 0.000 0.642 220 G HN 0.449 nan 8.290 nan 0.000 0.536 221 W N -0.609 120.763 121.300 0.120 0.000 4.271 221 W HA 0.305 5.128 4.660 0.272 0.000 0.208 221 W C 1.234 177.871 176.519 0.197 0.000 0.940 221 W CA 0.462 57.924 57.345 0.195 0.000 2.040 221 W CB -0.187 29.401 29.460 0.213 0.000 0.875 221 W HN 0.133 nan 8.180 nan 0.000 0.877 222 T N 3.070 117.854 114.554 0.384 0.000 2.866 222 T HA 0.211 4.734 4.350 0.288 0.000 0.293 222 T C -0.145 174.643 174.700 0.147 0.000 1.005 222 T CA 0.389 62.630 62.100 0.235 0.000 1.162 222 T CB 0.522 69.487 68.868 0.162 0.000 0.968 222 T HN -0.305 nan 8.240 nan 0.000 0.530 223 V N 5.367 125.334 119.914 0.087 0.000 2.448 223 V HA 0.444 4.736 4.120 0.288 0.000 0.295 223 V C 0.204 176.299 176.094 0.003 0.000 1.025 223 V CA -0.720 61.597 62.300 0.028 0.000 0.859 223 V CB 1.640 33.420 31.823 -0.071 0.000 0.988 223 V HN 0.763 nan 8.190 nan 0.000 0.431 224 K N 1.649 122.060 120.400 0.017 0.000 2.350 224 K HA 0.647 5.139 4.320 0.288 0.000 0.241 224 K C -0.147 176.459 176.600 0.009 0.000 0.994 224 K CA -0.801 55.491 56.287 0.008 0.000 0.839 224 K CB 2.120 34.630 32.500 0.016 0.000 1.244 224 K HN 0.754 nan 8.250 nan 0.000 0.443 225 T N -1.424 113.132 114.554 0.003 0.000 2.907 225 T HA 0.102 4.625 4.350 0.288 0.000 0.298 225 T C 1.071 175.777 174.700 0.010 0.000 1.017 225 T CA -0.482 61.622 62.100 0.006 0.000 1.118 225 T CB 1.366 70.234 68.868 0.000 0.000 0.948 225 T HN 0.653 nan 8.240 nan 0.000 0.531 226 K N 1.319 121.727 120.400 0.012 0.000 2.032 226 K HA -0.181 4.312 4.320 0.288 0.000 0.209 226 K C 1.491 178.096 176.600 0.009 0.000 1.048 226 K CA 2.008 58.302 56.287 0.011 0.000 0.927 226 K CB -0.327 32.178 32.500 0.009 0.000 0.712 226 K HN 0.855 nan 8.250 nan 0.000 0.441 227 D N -0.015 120.391 120.400 0.009 0.000 2.363 227 D HA -0.111 4.702 4.640 0.288 0.000 0.226 227 D C -0.115 176.190 176.300 0.009 0.000 1.020 227 D CA 0.206 54.212 54.000 0.009 0.000 0.892 227 D CB 0.070 40.877 40.800 0.012 0.000 0.900 227 D HN 0.138 nan 8.370 nan 0.000 0.531 228 R N -0.539 119.966 120.500 0.008 0.000 3.878 228 R HA -0.144 4.368 4.340 0.288 0.000 0.330 228 R C 0.011 176.313 176.300 0.004 0.000 1.186 228 R CA 0.932 57.036 56.100 0.006 0.000 0.885 228 R CB -3.340 26.964 30.300 0.007 0.000 1.377 228 R HN 0.577 nan 8.270 nan 0.000 0.523 229 S N -0.231 115.471 115.700 0.004 0.000 2.645 229 S HA 0.584 5.226 4.470 0.288 0.000 0.266 229 S C 1.018 175.610 174.600 -0.014 0.000 1.258 229 S CA -1.000 57.202 58.200 0.002 0.000 0.990 229 S CB 1.541 64.749 63.200 0.013 0.000 0.967 229 S HN 0.257 nan 8.310 nan 0.000 0.556 230 L N 1.536 122.743 121.223 -0.026 0.000 2.467 230 L HA 0.427 4.940 4.340 0.288 0.000 0.270 230 L C 0.676 177.498 176.870 -0.081 0.000 1.205 230 L CA -0.132 54.678 54.840 -0.051 0.000 0.828 230 L CB 0.981 43.003 42.059 -0.061 0.000 1.101 230 L HN 0.786 nan 8.230 nan 0.000 0.479 231 S N 0.970 116.619 115.700 -0.085 0.000 2.549 231 S HA 0.876 5.518 4.470 0.288 0.000 0.280 231 S C -1.070 173.463 174.600 -0.112 0.000 1.109 231 S CA -0.356 57.785 58.200 -0.099 0.000 0.905 231 S CB 1.800 64.958 63.200 -0.071 0.000 1.081 231 S HN 0.740 nan 8.310 nan 0.000 0.477 232 A N 2.627 125.373 122.820 -0.124 0.000 2.498 232 A HA 0.863 5.356 4.320 0.288 0.000 0.298 232 A C -1.109 176.413 177.584 -0.103 0.000 1.075 232 A CA -0.612 51.351 52.037 -0.123 0.000 0.714 232 A CB 1.941 20.874 19.000 -0.111 0.000 1.299 232 A HN 0.788 nan 8.150 nan 0.000 0.407 233 Q N 0.164 119.871 119.800 -0.154 0.000 2.377 233 Q HA 0.668 5.181 4.340 0.288 0.000 0.279 233 Q C -2.379 173.472 176.000 -0.248 0.000 1.049 233 Q CA -0.470 55.259 55.803 -0.123 0.000 0.825 233 Q CB 1.999 30.668 28.738 -0.114 0.000 1.401 233 Q HN 0.732 nan 8.270 nan 0.000 0.404 234 Y N 0.414 120.637 120.300 -0.129 0.000 2.492 234 Y HA 0.464 5.186 4.550 0.285 0.000 0.346 234 Y C -0.796 175.020 175.900 -0.140 0.000 0.997 234 Y CA -0.621 57.381 58.100 -0.163 0.000 1.025 234 Y CB 2.525 40.863 38.460 -0.203 0.000 1.263 234 Y HN 0.672 nan 8.280 nan 0.000 0.454 235 E N 1.989 122.173 120.200 -0.026 0.000 2.356 235 E HA 0.469 4.992 4.350 0.288 0.000 0.275 235 E C -1.964 174.569 176.600 -0.111 0.000 0.904 235 E CA -0.704 55.688 56.400 -0.013 0.000 0.757 235 E CB 1.604 31.332 29.700 0.046 0.000 1.232 235 E HN 0.685 nan 8.360 nan 0.000 0.442 236 H N 0.982 120.104 119.070 0.087 0.000 2.930 236 H HA 0.358 5.084 4.556 0.284 0.000 0.371 236 H C -1.065 174.260 175.328 -0.005 0.000 1.169 236 H CA -0.477 55.600 56.048 0.048 0.000 1.157 236 H CB 2.321 32.111 29.762 0.047 0.000 1.789 236 H HN 0.421 nan 8.280 nan 0.000 0.547 237 T N 4.141 118.770 114.554 0.126 0.000 2.829 237 T HA 0.574 5.096 4.350 0.288 0.000 0.282 237 T C 0.700 175.347 174.700 -0.089 0.000 0.990 237 T CA -0.579 61.519 62.100 -0.003 0.000 1.028 237 T CB 0.425 69.307 68.868 0.024 0.000 0.951 237 T HN 0.491 nan 8.240 nan 0.000 0.460 238 I N -0.288 120.147 120.570 -0.226 0.000 3.239 238 I HA 0.911 5.253 4.170 0.288 0.000 0.314 238 I C -1.282 174.671 176.117 -0.273 0.000 1.126 238 I CA -1.363 59.779 61.300 -0.265 0.000 0.973 238 I CB 2.205 40.000 38.000 -0.341 0.000 1.252 238 I HN 0.396 nan 8.210 nan 0.000 0.463 239 V N 3.638 123.438 119.914 -0.191 0.000 2.577 239 V HA 0.487 4.780 4.120 0.288 0.000 0.303 239 V C -0.496 175.547 176.094 -0.084 0.000 1.042 239 V CA -0.514 61.719 62.300 -0.111 0.000 0.872 239 V CB 1.878 33.664 31.823 -0.061 0.000 0.998 239 V HN 0.617 nan 8.190 nan 0.000 0.423 240 V N 7.019 126.919 119.914 -0.024 0.000 2.572 240 V HA 0.349 4.641 4.120 0.288 0.000 0.291 240 V C 1.037 177.146 176.094 0.024 0.000 1.039 240 V CA 0.679 62.997 62.300 0.029 0.000 1.055 240 V CB 1.024 32.917 31.823 0.117 0.000 0.969 240 V HN 1.093 nan 8.190 nan 0.000 0.482 241 T N 0.573 115.140 114.554 0.021 0.000 2.893 241 T HA 0.270 4.793 4.350 0.288 0.000 0.281 241 T C 0.800 175.516 174.700 0.028 0.000 1.027 241 T CA -0.515 61.594 62.100 0.017 0.000 0.953 241 T CB 0.846 69.718 68.868 0.006 0.000 1.434 241 T HN 0.519 nan 8.240 nan 0.000 0.597 242 D N 1.394 121.807 120.400 0.022 0.000 2.144 242 D HA -0.076 4.737 4.640 0.288 0.000 0.200 242 D C 1.165 177.483 176.300 0.031 0.000 0.978 242 D CA 1.258 55.272 54.000 0.023 0.000 0.833 242 D CB -0.127 40.682 40.800 0.016 0.000 0.961 242 D HN 0.750 nan 8.370 nan 0.000 0.470 243 N N -0.602 118.127 118.700 0.048 0.000 2.451 243 N HA 0.224 5.136 4.740 0.288 0.000 0.271 243 N C 0.593 176.210 175.510 0.179 0.000 1.410 243 N CA -0.010 53.087 53.050 0.078 0.000 0.884 243 N CB 1.314 39.845 38.487 0.074 0.000 1.332 243 N HN 0.164 nan 8.380 nan 0.000 0.498 244 G N -0.044 108.845 108.800 0.148 0.000 2.579 244 G HA2 0.305 4.437 3.960 0.288 0.000 0.080 244 G HA3 0.305 4.437 3.960 0.288 0.000 0.080 244 G C -1.514 173.446 174.900 0.100 0.000 1.040 244 G CA 0.068 45.309 45.100 0.234 0.000 1.118 244 G HN 0.921 nan 8.290 nan 0.000 0.485 245 C N -1.244 118.084 119.300 0.047 0.000 3.295 245 C HA 0.866 5.498 4.460 0.288 0.000 0.341 245 C C -1.306 173.647 174.990 -0.061 0.000 1.418 245 C CA -0.470 58.538 59.018 -0.017 0.000 1.240 245 C CB 1.254 28.973 27.740 -0.035 0.000 1.562 245 C HN 1.155 nan 8.230 nan 0.000 0.457 246 E N 0.819 120.966 120.200 -0.089 0.000 2.241 246 E HA 0.601 5.124 4.350 0.288 0.000 0.263 246 E C -1.179 175.338 176.600 -0.139 0.000 0.882 246 E CA -0.587 55.749 56.400 -0.107 0.000 0.769 246 E CB 1.393 31.042 29.700 -0.085 0.000 1.185 246 E HN 0.689 nan 8.360 nan 0.000 0.415 247 I N 6.318 126.783 120.570 -0.175 0.000 2.436 247 I HA 0.022 4.365 4.170 0.288 0.000 0.289 247 I C 1.145 177.155 176.117 -0.179 0.000 1.083 247 I CA 0.044 61.206 61.300 -0.231 0.000 1.372 247 I CB 0.660 38.434 38.000 -0.377 0.000 1.408 247 I HN 0.628 nan 8.210 nan 0.000 0.516 248 L N 4.715 125.861 121.223 -0.128 0.000 2.446 248 L HA -0.003 4.509 4.340 0.288 0.000 0.219 248 L C 1.600 178.448 176.870 -0.036 0.000 1.116 248 L CA 0.603 55.399 54.840 -0.073 0.000 0.844 248 L CB -0.429 41.602 42.059 -0.048 0.000 0.970 248 L HN 0.742 nan 8.230 nan 0.000 0.457 249 T N -2.664 111.877 114.554 -0.022 0.000 3.248 249 T HA 0.269 4.791 4.350 0.288 0.000 0.271 249 T C 0.110 174.872 174.700 0.103 0.000 1.005 249 T CA -0.386 61.769 62.100 0.092 0.000 0.902 249 T CB -0.130 68.876 68.868 0.230 0.000 1.102 249 T HN -0.068 nan 8.240 nan 0.000 0.548 250 L N 2.571 123.742 121.223 -0.086 0.000 2.485 250 L HA 0.355 4.868 4.340 0.288 0.000 0.275 250 L C 0.344 177.250 176.870 0.059 0.000 1.207 250 L CA 0.391 55.181 54.840 -0.083 0.000 0.855 250 L CB 0.337 42.304 42.059 -0.153 0.000 1.114 250 L HN 0.253 nan 8.230 nan 0.000 0.485 251 R N 2.751 123.322 120.500 0.118 0.000 2.856 251 R HA 0.298 4.811 4.340 0.288 0.000 0.258 251 R C 0.648 176.987 176.300 0.065 0.000 1.066 251 R CA -1.040 55.119 56.100 0.099 0.000 1.045 251 R CB 0.895 31.268 30.300 0.122 0.000 1.178 251 R HN 0.451 nan 8.270 nan 0.000 0.499 252 K N 1.540 121.972 120.400 0.054 0.000 2.147 252 K HA -0.149 4.344 4.320 0.288 0.000 0.205 252 K C 0.806 177.432 176.600 0.044 0.000 1.049 252 K CA 1.950 58.261 56.287 0.039 0.000 0.936 252 K CB -0.093 32.429 32.500 0.037 0.000 0.722 252 K HN 0.713 nan 8.250 nan 0.000 0.446 253 D N -0.304 120.130 120.400 0.058 0.000 2.340 253 D HA -0.065 4.748 4.640 0.288 0.000 0.220 253 D C -0.211 176.140 176.300 0.084 0.000 1.039 253 D CA -0.119 53.916 54.000 0.058 0.000 0.866 253 D CB -0.140 40.688 40.800 0.047 0.000 0.913 253 D HN 0.000 nan 8.370 nan 0.000 0.523 254 D N 1.342 121.810 120.400 0.112 0.000 2.414 254 D HA 0.032 4.844 4.640 0.288 0.000 0.242 254 D C 0.701 177.071 176.300 0.115 0.000 1.129 254 D CA 0.624 54.733 54.000 0.183 0.000 0.885 254 D CB 1.467 42.374 40.800 0.177 0.000 1.198 254 D HN 0.156 nan 8.370 nan 0.000 0.437 255 T N -0.015 114.651 114.554 0.186 0.000 3.313 255 T HA 0.454 4.976 4.350 0.288 0.000 0.263 255 T C 0.334 174.983 174.700 -0.084 0.000 0.983 255 T CA -0.566 61.585 62.100 0.084 0.000 0.963 255 T CB -0.323 68.631 68.868 0.143 0.000 1.141 255 T HN 0.319 nan 8.240 nan 0.000 0.526 256 I N 0.828 121.226 120.570 -0.287 0.000 2.722 256 I HA 0.537 4.880 4.170 0.288 0.000 0.295 256 I C -2.832 173.108 176.117 -0.295 0.000 1.161 256 I CA -2.978 58.042 61.300 -0.467 0.000 1.032 256 I CB 2.610 39.986 38.000 -1.040 0.000 1.244 256 I HN -0.034 nan 8.210 nan 0.000 0.421 257 P HA 0.196 nan 4.420 nan 0.000 0.268 257 P C 0.133 177.317 177.300 -0.194 0.000 1.204 257 P CA -0.075 62.919 63.100 -0.178 0.000 0.768 257 P CB 1.158 32.764 31.700 -0.157 0.000 0.842 258 A N 4.288 127.013 122.820 -0.159 0.000 1.883 258 A HA -0.117 4.376 4.320 0.288 0.000 0.217 258 A C 0.954 178.446 177.584 -0.153 0.000 1.186 258 A CA 1.295 53.234 52.037 -0.162 0.000 0.624 258 A CB -0.882 18.045 19.000 -0.121 0.000 0.822 258 A HN 0.566 nan 8.150 nan 0.000 0.444 259 I N 0.384 120.877 120.570 -0.129 0.000 2.339 259 I HA 0.308 4.651 4.170 0.288 0.000 0.290 259 I C -0.943 175.093 176.117 -0.135 0.000 0.994 259 I CA -0.255 60.976 61.300 -0.116 0.000 1.191 259 I CB 1.563 39.509 38.000 -0.090 0.000 1.343 259 I HN 0.113 nan 8.210 nan 0.000 0.458 260 I N 5.802 126.286 120.570 -0.143 0.000 2.306 260 I HA 0.217 4.560 4.170 0.288 0.000 0.288 260 I C -0.093 175.883 176.117 -0.234 0.000 1.036 260 I CA -0.001 61.179 61.300 -0.201 0.000 1.221 260 I CB 0.831 38.722 38.000 -0.182 0.000 1.385 260 I HN 0.508 nan 8.210 nan 0.000 0.472 261 S N 4.790 120.333 115.700 -0.262 0.000 2.462 261 S HA 0.505 5.147 4.470 0.288 0.000 0.294 261 S C -0.473 173.932 174.600 -0.326 0.000 1.144 261 S CA -0.618 57.460 58.200 -0.204 0.000 1.088 261 S CB 0.870 64.003 63.200 -0.113 0.000 1.009 261 S HN 0.480 nan 8.310 nan 0.000 0.484 262 H N 0.000 119.056 119.070 -0.023 0.000 2.539 262 H HA 0.000 4.728 4.556 0.286 0.000 0.296 262 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 262 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 262 H HN 0.000 nan 8.280 nan 0.000 0.496