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 2q93_1_A DATA FIRST_RESID 2 DATA SEQUENCE AISIKTPEDI EKMRVAGRLA AEVLEMIEPY VKPGVSTGEL DRICNDYIVN DATA SEQUENCE EQHAVSACLG YHGYPKSVCI SINEVVCHGI PDDAKLLKDG DIVNIDVTVI DATA SEQUENCE KDGFHGDTSK MFIVGKPTIM GERLCRITQE SLYLALRMVK PGINLREIGA DATA SEQUENCE AIQKFVEAEG FSVVREYCGH GIGRGFHEEP QVLHYDSRET NVVLKPGMTF DATA SEQUENCE TIEPMVNAGK KEIRTMKDGW TVKTKDRSLS AQYEHTIVVT DNGCEILTLR DATA SEQUENCE KDDTIPAIIS HDE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.604 177.584 0.033 0.000 1.274 2 A CA 0.000 52.052 52.037 0.025 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 I N 2.537 123.124 120.570 0.028 0.000 2.494 3 I HA 0.276 4.596 4.170 0.249 0.000 0.289 3 I C 1.042 177.189 176.117 0.050 0.000 1.106 3 I CA 0.776 62.098 61.300 0.037 0.000 1.369 3 I CB 0.382 38.395 38.000 0.022 0.000 1.410 3 I HN 0.564 nan 8.210 nan 0.000 0.523 4 S N 7.008 122.748 115.700 0.068 0.000 2.562 4 S HA 0.601 5.220 4.470 0.249 0.000 0.275 4 S C -0.218 174.433 174.600 0.084 0.000 1.281 4 S CA -0.857 57.388 58.200 0.075 0.000 1.045 4 S CB 1.367 64.620 63.200 0.087 0.000 0.962 4 S HN 0.307 nan 8.310 nan 0.000 0.503 5 I N 2.333 122.946 120.570 0.073 0.000 2.330 5 I HA 0.367 4.686 4.170 0.249 0.000 0.289 5 I C 0.067 176.227 176.117 0.070 0.000 1.001 5 I CA -0.716 60.624 61.300 0.068 0.000 1.193 5 I CB 1.016 39.046 38.000 0.050 0.000 1.345 5 I HN 0.641 nan 8.210 nan 0.000 0.461 6 K N 3.988 124.432 120.400 0.074 0.000 2.326 6 K HA 0.206 4.675 4.320 0.249 0.000 0.275 6 K C 0.662 177.279 176.600 0.029 0.000 1.018 6 K CA -0.100 56.227 56.287 0.067 0.000 0.962 6 K CB 0.487 33.020 32.500 0.055 0.000 0.953 6 K HN 0.743 nan 8.250 nan 0.000 0.475 7 T N 0.262 114.830 114.554 0.022 0.000 2.813 7 T HA 0.175 4.674 4.350 0.249 0.000 0.297 7 T C -1.696 172.985 174.700 -0.032 0.000 1.036 7 T CA -1.547 60.554 62.100 0.002 0.000 1.044 7 T CB 0.803 69.676 68.868 0.009 0.000 0.993 7 T HN 0.265 nan 8.240 nan 0.000 0.535 8 P HA -0.074 nan 4.420 nan 0.000 0.215 8 P C 1.305 178.559 177.300 -0.076 0.000 1.153 8 P CA 1.038 64.109 63.100 -0.048 0.000 0.853 8 P CB 0.042 31.722 31.700 -0.033 0.000 0.788 9 E N -0.529 119.628 120.200 -0.071 0.000 2.051 9 E HA -0.174 4.325 4.350 0.249 0.000 0.192 9 E C 1.732 178.219 176.600 -0.188 0.000 0.991 9 E CA 1.313 57.656 56.400 -0.095 0.000 0.799 9 E CB -1.061 28.605 29.700 -0.057 0.000 0.748 9 E HN 0.280 nan 8.360 nan 0.000 0.449 10 D N -0.055 120.215 120.400 -0.216 0.000 2.144 10 D HA -0.079 4.710 4.640 0.249 0.000 0.200 10 D C 1.954 177.959 176.300 -0.492 0.000 0.978 10 D CA 0.653 54.360 54.000 -0.488 0.000 0.833 10 D CB -0.142 40.512 40.800 -0.243 0.000 0.961 10 D HN 0.200 nan 8.370 nan 0.000 0.470 11 I N 0.704 121.130 120.570 -0.240 0.000 2.286 11 I HA -0.244 4.075 4.170 0.249 0.000 0.248 11 I C 2.344 178.350 176.117 -0.185 0.000 1.115 11 I CA 0.932 62.128 61.300 -0.174 0.000 1.392 11 I CB -0.083 37.859 38.000 -0.097 0.000 1.065 11 I HN -0.085 nan 8.210 nan 0.000 0.418 12 E N 1.736 121.829 120.200 -0.179 0.000 2.110 12 E HA -0.214 4.286 4.350 0.249 0.000 0.193 12 E C 2.015 178.509 176.600 -0.177 0.000 0.988 12 E CA 1.582 57.895 56.400 -0.145 0.000 0.804 12 E CB -0.060 29.572 29.700 -0.114 0.000 0.745 12 E HN 0.300 nan 8.360 nan 0.000 0.458 13 K N -0.548 119.674 120.400 -0.296 0.000 2.148 13 K HA -0.064 4.405 4.320 0.249 0.000 0.204 13 K C 1.967 178.426 176.600 -0.234 0.000 1.050 13 K CA 1.213 57.312 56.287 -0.312 0.000 0.942 13 K CB -0.084 32.060 32.500 -0.593 0.000 0.724 13 K HN 0.231 nan 8.250 nan 0.000 0.446 14 M N 0.406 119.842 119.600 -0.273 0.000 2.319 14 M HA -0.061 4.568 4.480 0.249 0.000 0.265 14 M C 1.836 178.104 176.300 -0.054 0.000 1.068 14 M CA 1.377 56.621 55.300 -0.093 0.000 1.118 14 M CB -0.551 32.007 32.600 -0.070 0.000 1.395 14 M HN 0.102 nan 8.290 nan 0.000 0.435 15 R N -0.555 119.897 120.500 -0.080 0.000 2.075 15 R HA -0.063 4.427 4.340 0.249 0.000 0.232 15 R C 2.253 178.531 176.300 -0.036 0.000 1.126 15 R CA 1.076 57.142 56.100 -0.056 0.000 0.963 15 R CB -0.498 29.764 30.300 -0.064 0.000 0.858 15 R HN 0.196 nan 8.270 nan 0.000 0.435 16 V N 1.113 121.002 119.914 -0.042 0.000 2.261 16 V HA -0.244 4.025 4.120 0.249 0.000 0.246 16 V C 2.479 178.568 176.094 -0.007 0.000 1.047 16 V CA 2.068 64.354 62.300 -0.024 0.000 1.015 16 V CB -0.702 31.104 31.823 -0.028 0.000 0.642 16 V HN 0.396 nan 8.190 nan 0.000 0.446 17 A N 0.312 123.133 122.820 0.002 0.000 1.933 17 A HA -0.068 4.401 4.320 0.249 0.000 0.218 17 A C 2.388 179.983 177.584 0.018 0.000 1.175 17 A CA 1.884 53.929 52.037 0.014 0.000 0.628 17 A CB -1.155 17.875 19.000 0.049 0.000 0.814 17 A HN 0.540 nan 8.150 nan 0.000 0.444 18 G N -0.625 108.187 108.800 0.020 0.000 2.408 18 G HA2 -0.230 3.879 3.960 0.249 0.000 0.217 18 G HA3 -0.230 3.879 3.960 0.249 0.000 0.217 18 G C 1.726 176.645 174.900 0.033 0.000 1.150 18 G CA 0.976 46.093 45.100 0.028 0.000 0.776 18 G HN 0.568 nan 8.290 nan 0.000 0.542 19 R N -0.022 120.489 120.500 0.020 0.000 2.081 19 R HA 0.070 4.559 4.340 0.249 0.000 0.235 19 R C 2.504 178.833 176.300 0.048 0.000 1.131 19 R CA 0.941 57.059 56.100 0.029 0.000 0.960 19 R CB -0.345 29.964 30.300 0.014 0.000 0.856 19 R HN 0.383 nan 8.270 nan 0.000 0.436 20 L N 0.291 121.537 121.223 0.037 0.000 2.017 20 L HA -0.145 4.344 4.340 0.249 0.000 0.208 20 L C 2.770 179.684 176.870 0.074 0.000 1.073 20 L CA 1.391 56.260 54.840 0.047 0.000 0.745 20 L CB -0.673 41.389 42.059 0.005 0.000 0.894 20 L HN 0.332 nan 8.230 nan 0.000 0.432 21 A N 0.133 122.986 122.820 0.055 0.000 1.908 21 A HA -0.203 4.266 4.320 0.249 0.000 0.218 21 A C 2.529 180.169 177.584 0.092 0.000 1.181 21 A CA 1.900 53.975 52.037 0.064 0.000 0.627 21 A CB -0.747 18.283 19.000 0.051 0.000 0.818 21 A HN 0.419 nan 8.150 nan 0.000 0.445 22 A N -0.260 122.617 122.820 0.096 0.000 1.933 22 A HA -0.159 4.310 4.320 0.249 0.000 0.218 22 A C 1.872 179.521 177.584 0.108 0.000 1.175 22 A CA 1.574 53.677 52.037 0.109 0.000 0.628 22 A CB -0.508 18.555 19.000 0.106 0.000 0.814 22 A HN 0.651 nan 8.150 nan 0.000 0.444 23 E N -0.285 119.985 120.200 0.117 0.000 2.268 23 E HA -0.070 4.430 4.350 0.249 0.000 0.195 23 E C 1.816 178.500 176.600 0.140 0.000 0.995 23 E CA 0.885 57.367 56.400 0.138 0.000 0.836 23 E CB -0.168 29.639 29.700 0.179 0.000 0.763 23 E HN 0.445 nan 8.360 nan 0.000 0.491 24 V N 1.379 121.391 119.914 0.164 0.000 2.358 24 V HA -0.236 4.033 4.120 0.249 0.000 0.246 24 V C 2.223 178.351 176.094 0.057 0.000 1.047 24 V CA 1.361 63.733 62.300 0.120 0.000 1.035 24 V CB -0.366 31.544 31.823 0.146 0.000 0.658 24 V HN 0.285 nan 8.190 nan 0.000 0.452 25 L N -0.346 120.946 121.223 0.115 0.000 2.093 25 L HA -0.155 4.334 4.340 0.249 0.000 0.208 25 L C 2.553 179.536 176.870 0.189 0.000 1.085 25 L CA 1.567 56.524 54.840 0.195 0.000 0.755 25 L CB -0.614 41.553 42.059 0.180 0.000 0.904 25 L HN 0.391 nan 8.230 nan 0.000 0.435 26 E N -0.348 119.917 120.200 0.108 0.000 2.152 26 E HA -0.221 4.279 4.350 0.249 0.000 0.192 26 E C 2.197 178.823 176.600 0.044 0.000 0.983 26 E CA 0.895 57.345 56.400 0.083 0.000 0.818 26 E CB -0.087 29.651 29.700 0.062 0.000 0.758 26 E HN 0.363 nan 8.360 nan 0.000 0.467 27 M N 0.934 120.510 119.600 -0.040 0.000 2.156 27 M HA -0.101 4.528 4.480 0.249 0.000 0.264 27 M C 2.157 178.456 176.300 -0.001 0.000 1.067 27 M CA 1.257 56.468 55.300 -0.147 0.000 1.131 27 M CB -0.209 32.039 32.600 -0.586 0.000 1.368 27 M HN 0.132 nan 8.290 nan 0.000 0.416 28 I N 1.473 122.052 120.570 0.014 0.000 2.676 28 I HA -0.192 4.127 4.170 0.249 0.000 0.259 28 I C 2.042 178.236 176.117 0.129 0.000 1.194 28 I CA 1.251 62.597 61.300 0.076 0.000 1.473 28 I CB -0.584 37.373 38.000 -0.072 0.000 1.096 28 I HN 0.386 nan 8.210 nan 0.000 0.443 29 E N 1.787 122.086 120.200 0.164 0.000 2.095 29 E HA -0.253 4.246 4.350 0.249 0.000 0.212 29 E C -0.573 176.069 176.600 0.069 0.000 1.044 29 E CA 2.627 59.157 56.400 0.216 0.000 0.857 29 E CB -1.790 28.053 29.700 0.239 0.000 0.764 29 E HN 0.315 nan 8.360 nan 0.000 0.462 30 P HA -0.104 nan 4.420 nan 0.000 0.223 30 P C 0.491 177.625 177.300 -0.276 0.000 1.144 30 P CA 1.210 64.196 63.100 -0.190 0.000 0.783 30 P CB -0.175 31.328 31.700 -0.327 0.000 0.771 31 Y N -1.910 118.344 120.300 -0.077 0.000 2.510 31 Y HA 0.054 4.753 4.550 0.249 0.000 0.273 31 Y C 1.113 176.943 175.900 -0.117 0.000 1.119 31 Y CA -0.075 57.970 58.100 -0.093 0.000 1.286 31 Y CB -0.322 38.073 38.460 -0.109 0.000 1.061 31 Y HN -0.353 nan 8.280 nan 0.000 0.542 32 V N 3.375 123.274 119.914 -0.025 0.000 2.302 32 V HA 0.052 4.321 4.120 0.249 0.000 0.244 32 V C 0.020 176.091 176.094 -0.039 0.000 1.160 32 V CA 0.095 62.328 62.300 -0.111 0.000 1.127 32 V CB -1.037 30.609 31.823 -0.295 0.000 1.253 32 V HN 0.089 nan 8.190 nan 0.000 0.496 33 K N 4.202 124.589 120.400 -0.022 0.000 2.443 33 K HA 0.563 5.032 4.320 0.249 0.000 0.251 33 K C -2.915 173.680 176.600 -0.008 0.000 0.972 33 K CA -2.452 53.828 56.287 -0.011 0.000 0.833 33 K CB 2.091 34.584 32.500 -0.012 0.000 1.317 33 K HN 0.050 nan 8.250 nan 0.000 0.441 34 P HA 0.059 nan 4.420 nan 0.000 0.265 34 P C 0.622 177.920 177.300 -0.003 0.000 1.193 34 P CA 1.019 64.117 63.100 -0.003 0.000 0.765 34 P CB 0.411 32.111 31.700 0.000 0.000 0.823 35 G N 1.441 110.238 108.800 -0.004 0.000 2.258 35 G HA2 -0.229 3.880 3.960 0.249 0.000 0.233 35 G HA3 -0.229 3.880 3.960 0.249 0.000 0.233 35 G C 0.187 175.085 174.900 -0.004 0.000 1.006 35 G CA -0.044 45.055 45.100 -0.003 0.000 0.620 35 G HN 0.652 nan 8.290 nan 0.000 0.511 36 V N 2.603 122.514 119.914 -0.005 0.000 2.686 36 V HA 0.611 4.880 4.120 0.249 0.000 0.295 36 V C 1.088 177.171 176.094 -0.018 0.000 1.055 36 V CA 0.604 62.900 62.300 -0.006 0.000 1.050 36 V CB 1.523 33.346 31.823 -0.000 0.000 0.984 36 V HN 1.311 nan 8.190 nan 0.000 0.482 37 S N 3.167 118.854 115.700 -0.021 0.000 2.610 37 S HA 0.215 4.835 4.470 0.249 0.000 0.273 37 S C 1.205 175.781 174.600 -0.039 0.000 1.274 37 S CA 0.123 58.307 58.200 -0.026 0.000 1.023 37 S CB 1.420 64.606 63.200 -0.024 0.000 0.962 37 S HN 1.064 nan 8.310 nan 0.000 0.523 38 T N -0.478 114.054 114.554 -0.037 0.000 2.951 38 T HA 0.069 4.569 4.350 0.249 0.000 0.268 38 T C 1.926 176.596 174.700 -0.049 0.000 1.073 38 T CA 0.944 63.016 62.100 -0.046 0.000 1.134 38 T CB -1.135 67.715 68.868 -0.030 0.000 0.884 38 T HN 0.820 nan 8.240 nan 0.000 0.479 39 G N 1.329 110.103 108.800 -0.043 0.000 2.418 39 G HA2 -0.198 3.911 3.960 0.249 0.000 0.217 39 G HA3 -0.198 3.911 3.960 0.249 0.000 0.217 39 G C 1.506 176.370 174.900 -0.059 0.000 1.158 39 G CA 0.969 46.040 45.100 -0.049 0.000 0.771 39 G HN 0.572 nan 8.290 nan 0.000 0.545 40 E N 0.557 120.721 120.200 -0.060 0.000 2.077 40 E HA -0.030 4.469 4.350 0.249 0.000 0.193 40 E C 2.505 179.035 176.600 -0.116 0.000 0.989 40 E CA 0.689 57.043 56.400 -0.077 0.000 0.800 40 E CB -0.470 29.194 29.700 -0.060 0.000 0.746 40 E HN 0.432 nan 8.360 nan 0.000 0.452 41 L N 0.349 121.504 121.223 -0.114 0.000 2.083 41 L HA -0.173 4.316 4.340 0.249 0.000 0.209 41 L C 2.262 179.052 176.870 -0.134 0.000 1.083 41 L CA 1.780 56.529 54.840 -0.151 0.000 0.752 41 L CB -0.496 41.480 42.059 -0.139 0.000 0.899 41 L HN 0.263 nan 8.230 nan 0.000 0.433 42 D N -0.089 120.256 120.400 -0.092 0.000 2.117 42 D HA -0.175 4.614 4.640 0.249 0.000 0.198 42 D C 2.339 178.597 176.300 -0.070 0.000 0.982 42 D CA 1.108 55.070 54.000 -0.065 0.000 0.828 42 D CB 0.159 40.931 40.800 -0.047 0.000 0.967 42 D HN 0.079 nan 8.370 nan 0.000 0.464 43 R N -0.138 120.313 120.500 -0.081 0.000 2.081 43 R HA -0.037 4.452 4.340 0.249 0.000 0.235 43 R C 2.501 178.744 176.300 -0.095 0.000 1.131 43 R CA 1.063 57.117 56.100 -0.076 0.000 0.960 43 R CB -0.295 29.961 30.300 -0.073 0.000 0.856 43 R HN 0.360 nan 8.270 nan 0.000 0.436 44 I N 0.055 120.532 120.570 -0.155 0.000 2.179 44 I HA -0.359 3.960 4.170 0.249 0.000 0.242 44 I C 2.410 178.449 176.117 -0.129 0.000 1.088 44 I CA 1.075 62.242 61.300 -0.222 0.000 1.357 44 I CB -0.340 37.383 38.000 -0.460 0.000 1.051 44 I HN 0.269 nan 8.210 nan 0.000 0.409 45 C N 0.277 119.515 119.300 -0.104 0.000 2.432 45 C HA -0.162 4.447 4.460 0.249 0.000 0.277 45 C C 2.735 177.744 174.990 0.032 0.000 1.249 45 C CA 1.070 60.076 59.018 -0.020 0.000 1.725 45 C CB -1.438 26.286 27.740 -0.027 0.000 2.028 45 C HN 0.568 nan 8.230 nan 0.000 0.477 46 N N 0.827 119.523 118.700 -0.006 0.000 2.120 46 N HA -0.150 4.740 4.740 0.249 0.000 0.188 46 N C 1.095 176.600 175.510 -0.008 0.000 1.024 46 N CA 1.563 54.609 53.050 -0.007 0.000 0.852 46 N CB -0.289 38.186 38.487 -0.020 0.000 1.003 46 N HN 0.442 nan 8.380 nan 0.000 0.424 47 D N -0.231 120.163 120.400 -0.009 0.000 2.144 47 D HA -0.163 4.626 4.640 0.249 0.000 0.199 47 D C 1.613 177.917 176.300 0.007 0.000 0.984 47 D CA 0.777 54.770 54.000 -0.011 0.000 0.834 47 D CB -0.492 40.299 40.800 -0.015 0.000 0.955 47 D HN 0.377 nan 8.370 nan 0.000 0.465 48 Y N 1.187 121.432 120.300 -0.090 0.000 2.133 48 Y HA -0.123 4.575 4.550 0.247 0.000 0.287 48 Y C 2.209 178.051 175.900 -0.096 0.000 1.134 48 Y CA 1.154 59.201 58.100 -0.088 0.000 1.133 48 Y CB -0.443 37.974 38.460 -0.072 0.000 0.987 48 Y HN -0.094 nan 8.280 nan 0.000 0.502 49 I N -1.146 119.393 120.570 -0.050 0.000 2.163 49 I HA -0.345 3.974 4.170 0.249 0.000 0.243 49 I C 2.157 178.167 176.117 -0.178 0.000 1.085 49 I CA 1.517 62.740 61.300 -0.129 0.000 1.347 49 I CB -0.554 37.424 38.000 -0.037 0.000 1.044 49 I HN 0.100 nan 8.210 nan 0.000 0.408 50 V N 0.881 120.718 119.914 -0.128 0.000 2.273 50 V HA -0.180 4.089 4.120 0.249 0.000 0.242 50 V C 2.032 178.020 176.094 -0.177 0.000 1.035 50 V CA 1.837 64.070 62.300 -0.112 0.000 1.013 50 V CB -0.737 31.051 31.823 -0.058 0.000 0.652 50 V HN 0.414 nan 8.190 nan 0.000 0.452 51 N N -0.089 118.496 118.700 -0.192 0.000 2.300 51 N HA -0.086 4.803 4.740 0.249 0.000 0.179 51 N C 1.765 176.986 175.510 -0.482 0.000 1.016 51 N CA 1.163 54.075 53.050 -0.230 0.000 0.876 51 N CB 0.030 38.451 38.487 -0.111 0.000 0.979 51 N HN 0.610 nan 8.380 nan 0.000 0.432 52 E N 0.463 120.345 120.200 -0.530 0.000 2.175 52 E HA 0.088 4.587 4.350 0.249 0.000 0.195 52 E C 1.497 177.670 176.600 -0.712 0.000 0.934 52 E CA 0.223 56.256 56.400 -0.612 0.000 0.870 52 E CB 0.085 29.452 29.700 -0.554 0.000 0.838 52 E HN 0.321 nan 8.360 nan 0.000 0.474 53 Q N 0.070 119.474 119.800 -0.660 0.000 2.389 53 Q HA -0.007 4.482 4.340 0.249 0.000 0.204 53 Q C -0.389 175.483 176.000 -0.213 0.000 0.944 53 Q CA 0.286 55.849 55.803 -0.400 0.000 0.908 53 Q CB 0.288 28.826 28.738 -0.334 0.000 1.002 53 Q HN 0.321 nan 8.270 nan 0.000 0.493 54 H N -1.277 117.705 119.070 -0.147 0.000 2.770 54 H HA -0.163 4.542 4.556 0.248 0.000 0.309 54 H C -0.241 175.033 175.328 -0.089 0.000 1.206 54 H CA 0.822 56.811 56.048 -0.099 0.000 1.147 54 H CB -1.702 28.013 29.762 -0.079 0.000 1.422 54 H HN 0.423 nan 8.280 nan 0.000 0.420 55 A N -0.132 122.664 122.820 -0.040 0.000 2.464 55 A HA 0.901 5.370 4.320 0.249 0.000 0.268 55 A C 0.270 177.815 177.584 -0.066 0.000 1.244 55 A CA -0.023 51.981 52.037 -0.055 0.000 0.871 55 A CB 1.932 20.886 19.000 -0.078 0.000 1.400 55 A HN 0.571 nan 8.150 nan 0.000 0.455 56 V N -2.413 117.449 119.914 -0.087 0.000 2.888 56 V HA 0.757 5.026 4.120 0.249 0.000 0.309 56 V C -0.097 175.934 176.094 -0.105 0.000 1.114 56 V CA -0.225 62.026 62.300 -0.082 0.000 0.940 56 V CB 1.154 32.932 31.823 -0.075 0.000 1.021 56 V HN 1.277 nan 8.190 nan 0.000 0.426 57 S N 2.774 118.429 115.700 -0.075 0.000 2.510 57 S HA 0.559 5.178 4.470 0.249 0.000 0.279 57 S C 1.284 175.824 174.600 -0.099 0.000 1.284 57 S CA 0.161 58.313 58.200 -0.079 0.000 1.059 57 S CB 1.053 64.238 63.200 -0.026 0.000 0.901 57 S HN 1.836 nan 8.310 nan 0.000 0.491 58 A N 3.962 126.664 122.820 -0.196 0.000 2.167 58 A HA 0.088 4.558 4.320 0.249 0.000 0.214 58 A C 1.935 179.461 177.584 -0.097 0.000 1.151 58 A CA 0.531 52.422 52.037 -0.243 0.000 0.735 58 A CB -0.764 17.882 19.000 -0.589 0.000 0.802 58 A HN 0.918 nan 8.150 nan 0.000 0.467 59 C N -1.408 117.883 119.300 -0.015 0.000 2.504 59 C HA 0.232 4.841 4.460 0.249 0.000 0.279 59 C C 1.043 176.183 174.990 0.249 0.000 1.358 59 C CA -0.478 58.619 59.018 0.132 0.000 1.747 59 C CB -1.322 26.442 27.740 0.039 0.000 2.037 59 C HN 0.574 nan 8.230 nan 0.000 0.503 60 L N 1.886 123.208 121.223 0.164 0.000 2.597 60 L HA 0.425 4.914 4.340 0.249 0.000 0.271 60 L C 1.195 178.153 176.870 0.147 0.000 1.157 60 L CA 1.687 56.611 54.840 0.140 0.000 0.928 60 L CB -0.305 41.791 42.059 0.061 0.000 1.216 60 L HN 0.563 nan 8.230 nan 0.000 0.481 61 G N 3.320 112.216 108.800 0.159 0.000 2.241 61 G HA2 -0.363 3.746 3.960 0.249 0.000 0.244 61 G HA3 -0.363 3.746 3.960 0.249 0.000 0.244 61 G C 0.154 175.186 174.900 0.220 0.000 0.998 61 G CA 0.208 45.401 45.100 0.154 0.000 0.621 61 G HN 0.735 nan 8.290 nan 0.000 0.519 62 Y N 3.373 123.749 120.300 0.126 0.000 2.713 62 Y HA 0.340 5.024 4.550 0.223 0.000 0.341 62 Y C 1.438 177.470 175.900 0.219 0.000 1.167 62 Y CA 0.573 58.729 58.100 0.094 0.000 1.503 62 Y CB -0.501 38.045 38.460 0.144 0.000 1.199 62 Y HN 0.471 nan 8.280 nan 0.000 0.525 63 H N 3.394 122.404 119.070 -0.100 0.000 2.921 63 H HA -0.211 4.482 4.556 0.230 0.000 0.281 63 H C 1.450 176.955 175.328 0.296 0.000 1.165 63 H CA 1.199 57.239 56.048 -0.014 0.000 1.151 63 H CB -1.394 28.287 29.762 -0.134 0.000 1.311 63 H HN 1.118 nan 8.280 nan 0.000 0.361 64 G N -0.948 108.058 108.800 0.344 0.000 2.176 64 G HA2 -0.361 3.748 3.960 0.249 0.000 0.253 64 G HA3 -0.361 3.748 3.960 0.249 0.000 0.253 64 G C 0.089 175.211 174.900 0.371 0.000 0.979 64 G CA 0.200 45.514 45.100 0.355 0.000 0.641 64 G HN 0.594 nan 8.290 nan 0.000 0.530 65 Y N 2.829 123.167 120.300 0.064 0.000 2.721 65 Y HA 0.312 5.018 4.550 0.260 0.000 0.329 65 Y C -0.260 175.514 175.900 -0.211 0.000 1.211 65 Y CA -0.391 57.411 58.100 -0.498 0.000 1.512 65 Y CB 1.022 39.107 38.460 -0.625 0.000 1.249 65 Y HN 0.092 nan 8.280 nan 0.000 0.549 66 P HA -0.027 nan 4.420 nan 0.000 0.240 66 P C -0.416 176.642 177.300 -0.404 0.000 1.190 66 P CA 1.000 63.844 63.100 -0.426 0.000 0.781 66 P CB 0.654 32.149 31.700 -0.341 0.000 0.931 67 K N -0.925 119.099 120.400 -0.627 0.000 2.316 67 K HA 0.412 4.882 4.320 0.249 0.000 0.234 67 K C 1.160 177.801 176.600 0.068 0.000 1.054 67 K CA -0.704 55.442 56.287 -0.234 0.000 0.879 67 K CB 0.755 33.112 32.500 -0.238 0.000 1.252 67 K HN -0.284 nan 8.250 nan 0.000 0.471 68 S N -0.309 115.432 115.700 0.068 0.000 2.470 68 S HA 0.038 4.657 4.470 0.249 0.000 0.222 68 S C 0.835 175.493 174.600 0.096 0.000 1.024 68 S CA -0.031 58.216 58.200 0.078 0.000 0.931 68 S CB 0.168 63.380 63.200 0.021 0.000 0.791 68 S HN 0.480 nan 8.310 nan 0.000 0.513 69 V N -1.868 118.116 119.914 0.116 0.000 3.130 69 V HA 0.667 4.936 4.120 0.249 0.000 0.310 69 V C -0.908 175.264 176.094 0.130 0.000 1.158 69 V CA -1.430 60.920 62.300 0.084 0.000 1.029 69 V CB 1.206 33.054 31.823 0.042 0.000 1.057 69 V HN 0.094 nan 8.190 nan 0.000 0.436 70 C N 2.512 121.850 119.300 0.064 0.000 2.341 70 C HA 0.752 5.361 4.460 0.249 0.000 0.338 70 C C 0.043 175.074 174.990 0.068 0.000 1.257 70 C CA -0.323 58.743 59.018 0.080 0.000 1.883 70 C CB -0.188 27.556 27.740 0.007 0.000 2.334 70 C HN 0.755 nan 8.230 nan 0.000 0.524 71 I N 3.015 123.629 120.570 0.072 0.000 2.439 71 I HA 0.277 4.596 4.170 0.249 0.000 0.283 71 I C -0.312 175.827 176.117 0.037 0.000 1.023 71 I CA 0.297 61.616 61.300 0.033 0.000 1.100 71 I CB 1.353 39.355 38.000 0.003 0.000 1.238 71 I HN 0.590 nan 8.210 nan 0.000 0.445 72 S N 7.093 122.807 115.700 0.024 0.000 2.478 72 S HA 0.641 5.260 4.470 0.249 0.000 0.312 72 S C -0.317 174.285 174.600 0.003 0.000 1.094 72 S CA -0.521 57.689 58.200 0.017 0.000 1.081 72 S CB 1.543 64.744 63.200 0.002 0.000 1.007 72 S HN 0.357 nan 8.310 nan 0.000 0.475 73 I N 3.395 123.968 120.570 0.005 0.000 2.377 73 I HA 0.328 4.647 4.170 0.249 0.000 0.293 73 I C 0.673 176.787 176.117 -0.005 0.000 0.987 73 I CA -0.657 60.643 61.300 -0.000 0.000 1.185 73 I CB 1.080 39.081 38.000 0.002 0.000 1.341 73 I HN 0.597 nan 8.210 nan 0.000 0.455 74 N N 4.269 122.963 118.700 -0.010 0.000 1.691 74 N HA -0.320 4.569 4.740 0.249 0.000 0.146 74 N C 1.350 176.847 175.510 -0.022 0.000 0.436 74 N CA 2.328 55.368 53.050 -0.016 0.000 1.237 74 N CB -0.711 37.771 38.487 -0.009 0.000 1.356 74 N HN 0.832 nan 8.380 nan 0.000 0.422 75 E N 2.382 122.575 120.200 -0.013 0.000 2.418 75 E HA 0.011 4.511 4.350 0.249 0.000 0.197 75 E C 0.368 176.962 176.600 -0.010 0.000 1.026 75 E CA 0.417 56.809 56.400 -0.013 0.000 0.862 75 E CB -0.229 29.469 29.700 -0.004 0.000 0.799 75 E HN 0.367 nan 8.360 nan 0.000 0.518 76 V N 2.494 122.404 119.914 -0.006 0.000 2.479 76 V HA -0.050 4.219 4.120 0.249 0.000 0.281 76 V C 1.623 177.702 176.094 -0.025 0.000 1.031 76 V CA -0.117 62.181 62.300 -0.002 0.000 1.038 76 V CB 1.377 33.209 31.823 0.014 0.000 0.981 76 V HN 0.024 nan 8.190 nan 0.000 0.478 77 V N 4.148 124.039 119.914 -0.039 0.000 2.407 77 V HA -0.027 4.242 4.120 0.249 0.000 0.245 77 V C 0.823 176.837 176.094 -0.134 0.000 1.041 77 V CA 1.499 63.755 62.300 -0.074 0.000 1.040 77 V CB -0.013 31.774 31.823 -0.061 0.000 0.671 77 V HN 1.086 nan 8.190 nan 0.000 0.455 78 C N -3.090 116.104 119.300 -0.177 0.000 3.259 78 C HA 0.518 5.128 4.460 0.249 0.000 0.344 78 C C 0.352 175.277 174.990 -0.107 0.000 1.401 78 C CA -0.558 58.315 59.018 -0.241 0.000 1.219 78 C CB 0.696 28.079 27.740 -0.595 0.000 1.521 78 C HN 0.699 nan 8.230 nan 0.000 0.455 79 H N -0.664 118.375 119.070 -0.052 0.000 2.861 79 H HA -0.138 4.562 4.556 0.240 0.000 0.289 79 H C 0.980 176.387 175.328 0.132 0.000 1.176 79 H CA 0.495 56.556 56.048 0.021 0.000 1.146 79 H CB -1.364 28.473 29.762 0.126 0.000 1.330 79 H HN 1.240 nan 8.280 nan 0.000 0.379 80 G N 0.886 109.801 108.800 0.191 0.000 2.380 80 G HA2 0.351 4.460 3.960 0.249 0.000 0.242 80 G HA3 0.351 4.460 3.960 0.249 0.000 0.242 80 G C 0.288 175.300 174.900 0.187 0.000 1.298 80 G CA -0.312 44.884 45.100 0.160 0.000 0.878 80 G HN 0.340 nan 8.290 nan 0.000 0.542 81 I N 3.682 124.341 120.570 0.149 0.000 2.315 81 I HA 0.180 4.500 4.170 0.249 0.000 0.291 81 I C -1.959 174.164 176.117 0.010 0.000 1.006 81 I CA -1.894 59.443 61.300 0.061 0.000 1.265 81 I CB 1.853 39.841 38.000 -0.020 0.000 1.387 81 I HN 0.239 nan 8.210 nan 0.000 0.475 82 P HA -0.025 nan 4.420 nan 0.000 0.262 82 P C -0.904 176.371 177.300 -0.042 0.000 1.182 82 P CA 0.391 63.475 63.100 -0.026 0.000 0.761 82 P CB 0.466 32.144 31.700 -0.036 0.000 0.795 83 D N 2.011 122.394 120.400 -0.029 0.000 2.934 83 D HA 0.075 4.865 4.640 0.249 0.000 0.230 83 D C 0.027 176.313 176.300 -0.024 0.000 1.204 83 D CA -0.366 53.619 54.000 -0.026 0.000 0.873 83 D CB 1.477 42.270 40.800 -0.011 0.000 1.645 83 D HN 0.122 nan 8.370 nan 0.000 0.502 84 D N 2.115 122.500 120.400 -0.025 0.000 2.263 84 D HA -0.053 4.736 4.640 0.249 0.000 0.208 84 D C 1.486 177.777 176.300 -0.015 0.000 0.971 84 D CA 0.723 54.709 54.000 -0.022 0.000 0.867 84 D CB 0.209 40.996 40.800 -0.022 0.000 0.929 84 D HN 0.465 nan 8.370 nan 0.000 0.492 85 A N -0.101 122.712 122.820 -0.011 0.000 2.178 85 A HA 0.016 4.485 4.320 0.249 0.000 0.211 85 A C 1.218 178.799 177.584 -0.005 0.000 1.157 85 A CA 0.081 52.114 52.037 -0.006 0.000 0.780 85 A CB 0.065 19.063 19.000 -0.003 0.000 0.828 85 A HN -0.065 nan 8.150 nan 0.000 0.476 86 K N 1.154 121.551 120.400 -0.006 0.000 2.264 86 K HA 0.540 5.009 4.320 0.249 0.000 0.277 86 K C -1.019 175.575 176.600 -0.009 0.000 1.067 86 K CA -0.102 56.182 56.287 -0.004 0.000 0.900 86 K CB -0.046 32.453 32.500 -0.001 0.000 1.124 86 K HN 0.295 nan 8.250 nan 0.000 0.469 87 L N 5.645 126.863 121.223 -0.007 0.000 2.309 87 L HA 0.437 4.926 4.340 0.249 0.000 0.282 87 L C 0.078 176.943 176.870 -0.009 0.000 1.036 87 L CA -1.082 53.752 54.840 -0.009 0.000 0.806 87 L CB 1.062 43.117 42.059 -0.006 0.000 1.220 87 L HN 0.432 nan 8.230 nan 0.000 0.429 88 L N 3.324 124.539 121.223 -0.014 0.000 2.453 88 L HA 0.386 4.876 4.340 0.249 0.000 0.261 88 L C 0.089 176.956 176.870 -0.006 0.000 1.179 88 L CA -0.179 54.654 54.840 -0.013 0.000 0.813 88 L CB 0.804 42.850 42.059 -0.022 0.000 1.110 88 L HN 0.686 nan 8.230 nan 0.000 0.466 89 K N -0.453 119.946 120.400 -0.002 0.000 2.533 89 K HA 0.361 4.831 4.320 0.249 0.000 0.272 89 K C -1.427 175.176 176.600 0.005 0.000 0.985 89 K CA -1.008 55.279 56.287 0.001 0.000 0.876 89 K CB 1.483 33.984 32.500 0.002 0.000 1.452 89 K HN 0.311 nan 8.250 nan 0.000 0.439 90 D N 0.461 120.865 120.400 0.006 0.000 2.525 90 D HA 0.055 4.844 4.640 0.249 0.000 0.235 90 D C 0.999 177.306 176.300 0.011 0.000 1.137 90 D CA 2.694 56.700 54.000 0.009 0.000 0.868 90 D CB 0.813 41.618 40.800 0.008 0.000 1.180 90 D HN 0.900 nan 8.370 nan 0.000 0.465 91 G N 2.752 111.560 108.800 0.014 0.000 2.241 91 G HA2 -0.239 3.870 3.960 0.249 0.000 0.244 91 G HA3 -0.239 3.870 3.960 0.249 0.000 0.244 91 G C 0.184 175.092 174.900 0.014 0.000 0.998 91 G CA -0.094 45.014 45.100 0.014 0.000 0.621 91 G HN 0.533 nan 8.290 nan 0.000 0.519 92 D N 1.103 121.511 120.400 0.014 0.000 2.399 92 D HA 0.468 5.257 4.640 0.249 0.000 0.241 92 D C 1.169 177.482 176.300 0.021 0.000 1.133 92 D CA 0.497 54.505 54.000 0.012 0.000 0.890 92 D CB 0.777 41.582 40.800 0.009 0.000 1.201 92 D HN 0.802 nan 8.370 nan 0.000 0.432 93 I N -1.351 119.227 120.570 0.014 0.000 2.404 93 I HA 0.618 4.937 4.170 0.249 0.000 0.293 93 I C -0.878 175.250 176.117 0.019 0.000 0.992 93 I CA -0.865 60.446 61.300 0.019 0.000 1.149 93 I CB 1.739 39.736 38.000 -0.005 0.000 1.315 93 I HN -0.112 nan 8.210 nan 0.000 0.446 94 V N 5.284 125.230 119.914 0.052 0.000 2.686 94 V HA 0.413 4.682 4.120 0.249 0.000 0.306 94 V C -0.523 175.631 176.094 0.099 0.000 1.065 94 V CA -0.587 61.743 62.300 0.050 0.000 0.894 94 V CB 1.845 33.683 31.823 0.024 0.000 1.004 94 V HN 0.888 nan 8.190 nan 0.000 0.424 95 N N 4.493 123.215 118.700 0.037 0.000 2.400 95 N HA 0.549 5.438 4.740 0.249 0.000 0.288 95 N C -1.348 174.202 175.510 0.067 0.000 1.024 95 N CA -0.366 52.700 53.050 0.027 0.000 0.894 95 N CB 1.641 40.092 38.487 -0.060 0.000 1.173 95 N HN 0.667 nan 8.380 nan 0.000 0.487 96 I N 2.070 122.727 120.570 0.145 0.000 2.389 96 I HA 0.173 4.492 4.170 0.249 0.000 0.288 96 I C -0.556 175.619 176.117 0.095 0.000 0.999 96 I CA -0.800 60.562 61.300 0.104 0.000 1.129 96 I CB 1.674 39.731 38.000 0.094 0.000 1.288 96 I HN 0.373 nan 8.210 nan 0.000 0.444 97 D N 6.292 126.730 120.400 0.063 0.000 2.256 97 D HA 0.506 5.296 4.640 0.249 0.000 0.240 97 D C -1.037 175.301 176.300 0.064 0.000 1.062 97 D CA -0.203 53.837 54.000 0.066 0.000 0.832 97 D CB 2.063 42.907 40.800 0.073 0.000 1.135 97 D HN 0.088 nan 8.370 nan 0.000 0.484 98 V N 2.905 122.858 119.914 0.065 0.000 2.604 98 V HA 0.616 4.885 4.120 0.249 0.000 0.305 98 V C -0.039 176.064 176.094 0.014 0.000 1.043 98 V CA -0.595 61.729 62.300 0.041 0.000 0.888 98 V CB 2.220 34.075 31.823 0.052 0.000 0.995 98 V HN 0.636 nan 8.190 nan 0.000 0.429 99 T N 3.474 117.992 114.554 -0.060 0.000 3.031 99 T HA 0.539 5.038 4.350 0.249 0.000 0.305 99 T C -0.636 173.941 174.700 -0.204 0.000 0.985 99 T CA -0.446 61.547 62.100 -0.178 0.000 1.008 99 T CB 1.494 70.081 68.868 -0.469 0.000 1.005 99 T HN 0.756 nan 8.240 nan 0.000 0.444 100 V N 1.615 121.433 119.914 -0.159 0.000 2.815 100 V HA 0.807 5.076 4.120 0.249 0.000 0.314 100 V C -0.647 175.298 176.094 -0.249 0.000 1.064 100 V CA -1.120 61.080 62.300 -0.166 0.000 0.952 100 V CB 1.643 33.413 31.823 -0.088 0.000 1.020 100 V HN 0.833 nan 8.190 nan 0.000 0.439 101 I N 2.765 123.160 120.570 -0.292 0.000 2.406 101 I HA 0.711 5.030 4.170 0.249 0.000 0.290 101 I C -0.439 175.562 176.117 -0.193 0.000 0.999 101 I CA -0.558 60.506 61.300 -0.393 0.000 1.124 101 I CB 1.887 39.578 38.000 -0.516 0.000 1.289 101 I HN 0.675 nan 8.210 nan 0.000 0.441 102 K N 4.896 125.227 120.400 -0.115 0.000 2.565 102 K HA 0.284 4.754 4.320 0.249 0.000 0.249 102 K C -0.385 176.233 176.600 0.030 0.000 0.958 102 K CA -0.291 55.973 56.287 -0.038 0.000 0.806 102 K CB 0.903 33.390 32.500 -0.021 0.000 1.194 102 K HN 0.509 nan 8.250 nan 0.000 0.434 103 D N 3.570 123.986 120.400 0.027 0.000 2.837 103 D HA -0.181 4.608 4.640 0.249 0.000 0.230 103 D C 0.639 177.028 176.300 0.149 0.000 1.152 103 D CA 2.549 56.595 54.000 0.078 0.000 0.736 103 D CB -1.104 39.749 40.800 0.090 0.000 1.084 103 D HN 1.063 nan 8.370 nan 0.000 0.429 104 G N -1.993 106.824 108.800 0.028 0.000 2.199 104 G HA2 -0.285 3.824 3.960 0.249 0.000 0.254 104 G HA3 -0.285 3.824 3.960 0.249 0.000 0.254 104 G C 0.243 174.969 174.900 -0.289 0.000 0.982 104 G CA 0.288 45.326 45.100 -0.103 0.000 0.632 104 G HN 0.427 nan 8.290 nan 0.000 0.529 105 F N 0.575 120.489 119.950 -0.061 0.000 2.492 105 F HA 0.745 5.421 4.527 0.249 0.000 0.327 105 F C 0.621 176.361 175.800 -0.101 0.000 1.079 105 F CA -1.075 56.924 58.000 -0.002 0.000 0.967 105 F CB 1.402 40.415 39.000 0.022 0.000 1.169 105 F HN 0.036 nan 8.300 nan 0.000 0.472 106 H N -0.094 119.024 119.070 0.079 0.000 2.487 106 H HA 0.596 5.329 4.556 0.295 0.000 0.333 106 H C 0.203 175.537 175.328 0.010 0.000 1.114 106 H CA -0.740 55.288 56.048 -0.033 0.000 1.310 106 H CB 1.259 30.945 29.762 -0.127 0.000 1.462 106 H HN 0.741 nan 8.280 nan 0.000 0.516 107 G N 1.432 110.268 108.800 0.060 0.000 2.557 107 G HA2 0.377 4.486 3.960 0.249 0.000 0.310 107 G HA3 0.377 4.486 3.960 0.249 0.000 0.310 107 G C -1.233 173.689 174.900 0.035 0.000 1.328 107 G CA -0.459 44.672 45.100 0.052 0.000 0.945 107 G HN 0.573 nan 8.290 nan 0.000 0.494 108 D N 0.671 121.118 120.400 0.077 0.000 2.593 108 D HA 0.686 5.476 4.640 0.249 0.000 0.251 108 D C -0.581 175.791 176.300 0.120 0.000 1.140 108 D CA -0.143 53.919 54.000 0.104 0.000 0.855 108 D CB 2.164 43.082 40.800 0.197 0.000 1.267 108 D HN 0.355 nan 8.370 nan 0.000 0.532 109 T N 0.912 115.529 114.554 0.106 0.000 2.886 109 T HA 0.651 5.150 4.350 0.249 0.000 0.330 109 T C -1.690 173.045 174.700 0.057 0.000 1.488 109 T CA -0.403 61.750 62.100 0.088 0.000 1.054 109 T CB 0.913 69.849 68.868 0.114 0.000 1.348 109 T HN 0.405 nan 8.240 nan 0.000 0.489 110 S N 2.182 117.884 115.700 0.003 0.000 2.596 110 S HA 0.888 5.507 4.470 0.249 0.000 0.270 110 S C -1.479 173.042 174.600 -0.131 0.000 1.155 110 S CA -0.874 57.313 58.200 -0.021 0.000 0.827 110 S CB 2.081 65.274 63.200 -0.011 0.000 1.130 110 S HN 1.135 nan 8.310 nan 0.000 0.467 111 K N 0.251 120.526 120.400 -0.209 0.000 2.555 111 K HA 0.633 5.103 4.320 0.249 0.000 0.279 111 K C -1.284 174.942 176.600 -0.624 0.000 0.986 111 K CA -1.103 54.868 56.287 -0.527 0.000 0.880 111 K CB 1.341 33.596 32.500 -0.409 0.000 1.474 111 K HN 0.494 nan 8.250 nan 0.000 0.433 112 M N 1.648 120.650 119.600 -0.997 0.000 2.367 112 M HA 0.451 5.081 4.480 0.249 0.000 0.339 112 M C -1.148 174.922 176.300 -0.383 0.000 1.177 112 M CA -0.412 54.578 55.300 -0.518 0.000 1.068 112 M CB 0.310 32.611 32.600 -0.499 0.000 1.602 112 M HN 0.595 nan 8.290 nan 0.000 0.457 113 F N 2.141 122.027 119.950 -0.107 0.000 2.540 113 F HA 0.580 5.255 4.527 0.246 0.000 0.317 113 F C -0.046 175.737 175.800 -0.029 0.000 1.104 113 F CA -0.620 57.355 58.000 -0.042 0.000 0.913 113 F CB 1.364 40.345 39.000 -0.033 0.000 1.170 113 F HN 0.353 nan 8.300 nan 0.000 0.450 114 I N 3.707 124.374 120.570 0.161 0.000 2.336 114 I HA 0.362 4.681 4.170 0.249 0.000 0.292 114 I C -0.730 175.443 176.117 0.094 0.000 0.991 114 I CA -0.991 60.367 61.300 0.096 0.000 1.227 114 I CB 1.512 39.549 38.000 0.061 0.000 1.366 114 I HN 0.200 nan 8.210 nan 0.000 0.466 115 V N 6.474 126.427 119.914 0.065 0.000 2.461 115 V HA 0.489 4.758 4.120 0.249 0.000 0.275 115 V C 1.071 177.184 176.094 0.031 0.000 1.047 115 V CA 0.218 62.544 62.300 0.044 0.000 0.955 115 V CB 0.291 32.127 31.823 0.023 0.000 0.988 115 V HN 1.118 nan 8.190 nan 0.000 0.471 116 G N 4.619 113.435 108.800 0.027 0.000 2.614 116 G HA2 -0.343 3.766 3.960 0.249 0.000 0.303 116 G HA3 -0.343 3.766 3.960 0.249 0.000 0.303 116 G C 0.280 175.192 174.900 0.021 0.000 1.270 116 G CA 0.624 45.736 45.100 0.019 0.000 0.988 116 G HN 0.948 nan 8.290 nan 0.000 0.551 117 K N 3.014 123.424 120.400 0.016 0.000 2.402 117 K HA 0.306 4.775 4.320 0.249 0.000 0.285 117 K C -1.675 174.936 176.600 0.019 0.000 1.054 117 K CA -0.775 55.522 56.287 0.016 0.000 1.001 117 K CB 0.612 33.120 32.500 0.012 0.000 0.946 117 K HN 0.357 nan 8.250 nan 0.000 0.473 118 P HA 0.039 nan 4.420 nan 0.000 0.274 118 P C -0.801 176.511 177.300 0.020 0.000 1.237 118 P CA -0.383 62.731 63.100 0.023 0.000 0.793 118 P CB 1.031 32.747 31.700 0.026 0.000 0.977 119 T N -1.306 113.260 114.554 0.020 0.000 2.859 119 T HA 0.296 4.795 4.350 0.249 0.000 0.281 119 T C 1.520 176.234 174.700 0.023 0.000 1.005 119 T CA -0.837 61.275 62.100 0.019 0.000 1.025 119 T CB 0.461 69.339 68.868 0.016 0.000 0.977 119 T HN 0.093 nan 8.240 nan 0.000 0.458 120 I N 1.644 122.229 120.570 0.025 0.000 2.208 120 I HA -0.110 4.209 4.170 0.249 0.000 0.245 120 I C 2.324 178.466 176.117 0.042 0.000 1.097 120 I CA 1.531 62.850 61.300 0.032 0.000 1.363 120 I CB -1.192 36.826 38.000 0.030 0.000 1.051 120 I HN 0.706 nan 8.210 nan 0.000 0.413 121 M N 1.100 120.725 119.600 0.041 0.000 2.229 121 M HA -0.053 4.576 4.480 0.249 0.000 0.264 121 M C 2.075 178.391 176.300 0.028 0.000 1.063 121 M CA 1.745 57.077 55.300 0.052 0.000 1.114 121 M CB -1.098 31.529 32.600 0.045 0.000 1.387 121 M HN 0.167 nan 8.290 nan 0.000 0.420 122 G N -0.676 108.132 108.800 0.014 0.000 2.404 122 G HA2 -0.188 3.921 3.960 0.249 0.000 0.215 122 G HA3 -0.188 3.921 3.960 0.249 0.000 0.215 122 G C 1.434 176.341 174.900 0.012 0.000 1.174 122 G CA 0.796 45.896 45.100 -0.000 0.000 0.780 122 G HN 0.576 nan 8.290 nan 0.000 0.537 123 E N -0.114 120.103 120.200 0.029 0.000 2.077 123 E HA -0.134 4.366 4.350 0.249 0.000 0.193 123 E C 2.503 179.134 176.600 0.052 0.000 0.989 123 E CA 0.727 57.150 56.400 0.039 0.000 0.800 123 E CB -0.114 29.608 29.700 0.036 0.000 0.746 123 E HN 0.377 nan 8.360 nan 0.000 0.452 124 R N 0.808 121.349 120.500 0.069 0.000 2.073 124 R HA -0.164 4.326 4.340 0.249 0.000 0.234 124 R C 2.466 178.849 176.300 0.139 0.000 1.134 124 R CA 1.022 57.195 56.100 0.122 0.000 0.952 124 R CB -0.270 30.132 30.300 0.170 0.000 0.850 124 R HN 0.131 nan 8.270 nan 0.000 0.433 125 L N 0.713 121.947 121.223 0.018 0.000 2.042 125 L HA -0.209 4.280 4.340 0.249 0.000 0.210 125 L C 2.145 178.981 176.870 -0.056 0.000 1.076 125 L CA 1.772 56.484 54.840 -0.214 0.000 0.749 125 L CB -0.664 41.181 42.059 -0.357 0.000 0.893 125 L HN 0.320 nan 8.230 nan 0.000 0.432 126 C N -0.644 118.670 119.300 0.023 0.000 2.446 126 C HA -0.104 4.505 4.460 0.249 0.000 0.277 126 C C 2.878 177.937 174.990 0.116 0.000 1.275 126 C CA 0.973 60.076 59.018 0.142 0.000 1.727 126 C CB -1.017 26.811 27.740 0.145 0.000 2.010 126 C HN 0.600 nan 8.230 nan 0.000 0.486 127 R N 0.877 121.408 120.500 0.052 0.000 2.073 127 R HA -0.112 4.377 4.340 0.249 0.000 0.234 127 R C 2.018 178.327 176.300 0.015 0.000 1.134 127 R CA 1.676 57.769 56.100 -0.011 0.000 0.952 127 R CB -0.258 30.058 30.300 0.027 0.000 0.850 127 R HN 0.323 nan 8.270 nan 0.000 0.433 128 I N 0.924 121.580 120.570 0.143 0.000 2.286 128 I HA -0.213 4.107 4.170 0.249 0.000 0.248 128 I C 2.078 178.350 176.117 0.260 0.000 1.115 128 I CA 1.546 63.012 61.300 0.277 0.000 1.392 128 I CB -1.335 36.898 38.000 0.387 0.000 1.065 128 I HN 0.281 nan 8.210 nan 0.000 0.418 129 T N 0.142 114.779 114.554 0.138 0.000 2.737 129 T HA -0.235 4.264 4.350 0.249 0.000 0.265 129 T C 1.865 176.532 174.700 -0.055 0.000 1.038 129 T CA 1.378 63.547 62.100 0.114 0.000 1.144 129 T CB -0.216 68.751 68.868 0.166 0.000 0.866 129 T HN 0.377 nan 8.240 nan 0.000 0.434 130 Q N 0.680 120.245 119.800 -0.393 0.000 2.124 130 Q HA -0.153 4.336 4.340 0.249 0.000 0.202 130 Q C 2.125 177.755 176.000 -0.617 0.000 0.977 130 Q CA 1.372 56.630 55.803 -0.908 0.000 0.850 130 Q CB -0.040 27.815 28.738 -1.472 0.000 0.901 130 Q HN 0.604 nan 8.270 nan 0.000 0.429 131 E N -0.072 119.918 120.200 -0.350 0.000 2.153 131 E HA -0.162 4.338 4.350 0.249 0.000 0.194 131 E C 2.084 178.525 176.600 -0.263 0.000 0.988 131 E CA 1.279 57.532 56.400 -0.245 0.000 0.811 131 E CB 0.010 29.699 29.700 -0.018 0.000 0.746 131 E HN 0.433 nan 8.360 nan 0.000 0.466 132 S N 0.910 116.566 115.700 -0.074 0.000 2.406 132 S HA -0.126 4.493 4.470 0.249 0.000 0.228 132 S C 2.046 176.645 174.600 -0.003 0.000 1.020 132 S CA 0.593 58.772 58.200 -0.034 0.000 0.965 132 S CB -0.169 63.183 63.200 0.253 0.000 0.798 132 S HN 0.184 nan 8.310 nan 0.000 0.488 133 L N 0.450 121.679 121.223 0.011 0.000 2.044 133 L HA 0.117 4.606 4.340 0.249 0.000 0.205 133 L C 2.222 179.221 176.870 0.216 0.000 1.075 133 L CA 1.687 56.593 54.840 0.110 0.000 0.747 133 L CB -1.215 40.906 42.059 0.104 0.000 0.903 133 L HN 0.201 nan 8.230 nan 0.000 0.435 134 Y N 0.310 120.569 120.300 -0.069 0.000 2.181 134 Y HA -0.184 4.513 4.550 0.246 0.000 0.288 134 Y C 2.453 178.305 175.900 -0.080 0.000 1.146 134 Y CA 1.539 59.598 58.100 -0.067 0.000 1.164 134 Y CB -1.282 37.119 38.460 -0.099 0.000 0.982 134 Y HN 0.401 nan 8.280 nan 0.000 0.515 135 L N -0.788 120.444 121.223 0.014 0.000 2.083 135 L HA 0.015 4.504 4.340 0.249 0.000 0.209 135 L C 2.299 179.171 176.870 0.003 0.000 1.083 135 L CA 2.044 56.846 54.840 -0.065 0.000 0.752 135 L CB -1.489 40.422 42.059 -0.246 0.000 0.899 135 L HN -0.025 nan 8.230 nan 0.000 0.433 136 A N 0.492 123.339 122.820 0.043 0.000 1.898 136 A HA -0.052 4.417 4.320 0.249 0.000 0.216 136 A C 2.317 179.961 177.584 0.100 0.000 1.181 136 A CA 1.968 54.060 52.037 0.091 0.000 0.620 136 A CB -1.018 18.070 19.000 0.147 0.000 0.819 136 A HN 0.518 nan 8.150 nan 0.000 0.442 137 L N -0.948 120.331 121.223 0.092 0.000 2.079 137 L HA -0.190 4.299 4.340 0.249 0.000 0.210 137 L C 2.708 179.608 176.870 0.050 0.000 1.081 137 L CA 1.378 56.250 54.840 0.054 0.000 0.752 137 L CB -0.448 41.608 42.059 -0.004 0.000 0.896 137 L HN 0.345 nan 8.230 nan 0.000 0.433 138 R N -0.552 119.974 120.500 0.044 0.000 2.285 138 R HA -0.062 4.427 4.340 0.249 0.000 0.213 138 R C 1.995 178.391 176.300 0.160 0.000 1.068 138 R CA 0.910 57.066 56.100 0.092 0.000 1.004 138 R CB -0.140 30.191 30.300 0.051 0.000 0.873 138 R HN 0.435 nan 8.270 nan 0.000 0.467 139 M N 0.038 119.686 119.600 0.080 0.000 2.510 139 M HA 0.047 4.676 4.480 0.249 0.000 0.256 139 M C 0.205 176.507 176.300 0.004 0.000 1.132 139 M CA 0.247 55.553 55.300 0.009 0.000 1.105 139 M CB 0.763 33.373 32.600 0.018 0.000 1.375 139 M HN -0.200 nan 8.290 nan 0.000 0.477 140 V N 3.909 123.877 119.914 0.091 0.000 2.485 140 V HA 0.061 4.330 4.120 0.249 0.000 0.287 140 V C 0.045 176.198 176.094 0.098 0.000 1.022 140 V CA 0.408 62.777 62.300 0.116 0.000 1.067 140 V CB -0.730 31.180 31.823 0.146 0.000 0.967 140 V HN 0.411 nan 8.190 nan 0.000 0.479 141 K N 4.424 124.860 120.400 0.060 0.000 2.660 141 K HA 0.484 4.953 4.320 0.249 0.000 0.285 141 K C -3.437 173.184 176.600 0.035 0.000 0.997 141 K CA -1.898 54.420 56.287 0.052 0.000 0.861 141 K CB 1.464 33.954 32.500 -0.017 0.000 1.469 141 K HN 0.200 nan 8.250 nan 0.000 0.395 142 P HA 0.025 nan 4.420 nan 0.000 0.264 142 P C 0.643 177.948 177.300 0.008 0.000 1.183 142 P CA 1.912 65.030 63.100 0.029 0.000 0.763 142 P CB 0.616 32.333 31.700 0.028 0.000 0.807 143 G N 2.049 110.852 108.800 0.005 0.000 2.268 143 G HA2 -0.274 3.835 3.960 0.249 0.000 0.240 143 G HA3 -0.274 3.835 3.960 0.249 0.000 0.240 143 G C 0.205 175.095 174.900 -0.016 0.000 1.010 143 G CA -0.084 45.012 45.100 -0.007 0.000 0.618 143 G HN 0.597 nan 8.290 nan 0.000 0.516 144 I N 1.911 122.470 120.570 -0.017 0.000 2.638 144 I HA 0.470 4.789 4.170 0.249 0.000 0.286 144 I C 0.334 176.436 176.117 -0.025 0.000 1.088 144 I CA -1.131 60.155 61.300 -0.025 0.000 1.397 144 I CB 0.859 38.842 38.000 -0.027 0.000 1.414 144 I HN 0.228 nan 8.210 nan 0.000 0.566 145 N N 5.820 124.501 118.700 -0.032 0.000 2.456 145 N HA 0.196 5.085 4.740 0.249 0.000 0.288 145 N C 0.782 176.257 175.510 -0.059 0.000 1.059 145 N CA -0.288 52.734 53.050 -0.046 0.000 0.946 145 N CB 1.347 39.810 38.487 -0.041 0.000 1.150 145 N HN 0.702 nan 8.380 nan 0.000 0.479 146 L N 2.582 123.747 121.223 -0.098 0.000 2.187 146 L HA -0.124 4.365 4.340 0.249 0.000 0.213 146 L C 2.501 179.311 176.870 -0.100 0.000 1.100 146 L CA 0.950 55.713 54.840 -0.127 0.000 0.765 146 L CB -0.188 41.745 42.059 -0.211 0.000 0.904 146 L HN 0.599 nan 8.230 nan 0.000 0.437 147 R N 0.559 121.007 120.500 -0.088 0.000 2.096 147 R HA -0.193 4.296 4.340 0.249 0.000 0.235 147 R C 2.060 178.336 176.300 -0.040 0.000 1.127 147 R CA 1.596 57.651 56.100 -0.075 0.000 0.968 147 R CB -0.047 30.217 30.300 -0.060 0.000 0.861 147 R HN 0.438 nan 8.270 nan 0.000 0.440 148 E N 0.223 120.407 120.200 -0.027 0.000 2.077 148 E HA -0.208 4.291 4.350 0.249 0.000 0.193 148 E C 2.049 178.655 176.600 0.010 0.000 0.989 148 E CA 1.541 57.937 56.400 -0.006 0.000 0.800 148 E CB -0.128 29.566 29.700 -0.010 0.000 0.746 148 E HN 0.442 nan 8.360 nan 0.000 0.452 149 I N 0.899 121.473 120.570 0.007 0.000 2.252 149 I HA -0.160 4.159 4.170 0.249 0.000 0.245 149 I C 2.602 178.752 176.117 0.055 0.000 1.102 149 I CA 1.121 62.444 61.300 0.038 0.000 1.385 149 I CB -0.625 37.404 38.000 0.050 0.000 1.064 149 I HN 0.159 nan 8.210 nan 0.000 0.414 150 G N 0.692 109.499 108.800 0.012 0.000 2.421 150 G HA2 -0.251 3.859 3.960 0.249 0.000 0.216 150 G HA3 -0.251 3.859 3.960 0.249 0.000 0.216 150 G C 1.879 176.825 174.900 0.077 0.000 1.171 150 G CA 0.873 45.982 45.100 0.016 0.000 0.775 150 G HN 0.485 nan 8.290 nan 0.000 0.543 151 A N 1.138 123.990 122.820 0.054 0.000 1.902 151 A HA 0.247 4.716 4.320 0.249 0.000 0.217 151 A C 2.813 180.460 177.584 0.104 0.000 1.181 151 A CA 2.319 54.405 52.037 0.081 0.000 0.623 151 A CB -0.771 18.260 19.000 0.052 0.000 0.818 151 A HN 0.804 nan 8.150 nan 0.000 0.443 152 A N -0.093 122.783 122.820 0.093 0.000 1.898 152 A HA -0.053 4.416 4.320 0.249 0.000 0.216 152 A C 2.119 179.797 177.584 0.157 0.000 1.181 152 A CA 1.446 53.546 52.037 0.106 0.000 0.620 152 A CB -0.580 18.462 19.000 0.071 0.000 0.819 152 A HN 0.501 nan 8.150 nan 0.000 0.442 153 I N -0.625 120.045 120.570 0.166 0.000 2.142 153 I HA -0.327 3.992 4.170 0.249 0.000 0.240 153 I C 2.841 179.117 176.117 0.265 0.000 1.078 153 I CA 1.951 63.383 61.300 0.221 0.000 1.343 153 I CB -0.437 37.706 38.000 0.238 0.000 1.046 153 I HN 0.551 nan 8.210 nan 0.000 0.405 154 Q N 1.557 121.496 119.800 0.232 0.000 2.061 154 Q HA -0.295 4.195 4.340 0.249 0.000 0.204 154 Q C 2.282 178.385 176.000 0.171 0.000 0.984 154 Q CA 2.001 57.931 55.803 0.212 0.000 0.846 154 Q CB -0.084 28.784 28.738 0.216 0.000 0.902 154 Q HN 0.345 nan 8.270 nan 0.000 0.421 155 K N -0.497 120.000 120.400 0.162 0.000 2.032 155 K HA -0.201 4.268 4.320 0.249 0.000 0.209 155 K C 1.957 178.644 176.600 0.146 0.000 1.048 155 K CA 1.486 57.850 56.287 0.129 0.000 0.927 155 K CB -0.361 32.211 32.500 0.120 0.000 0.712 155 K HN 0.257 nan 8.250 nan 0.000 0.441 156 F N 1.263 121.246 119.950 0.055 0.000 2.075 156 F HA -0.222 4.453 4.527 0.248 0.000 0.297 156 F C 1.871 177.699 175.800 0.047 0.000 1.113 156 F CA 1.463 59.491 58.000 0.046 0.000 1.218 156 F CB -0.492 38.543 39.000 0.058 0.000 0.984 156 F HN -0.191 nan 8.300 nan 0.000 0.472 157 V N 0.550 120.532 119.914 0.113 0.000 2.295 157 V HA -0.311 3.958 4.120 0.249 0.000 0.246 157 V C 2.286 178.355 176.094 -0.042 0.000 1.049 157 V CA 2.402 64.728 62.300 0.044 0.000 1.024 157 V CB -0.766 31.185 31.823 0.213 0.000 0.648 157 V HN 0.365 nan 8.190 nan 0.000 0.447 158 E N 0.044 120.244 120.200 0.000 0.000 2.150 158 E HA -0.147 4.352 4.350 0.249 0.000 0.193 158 E C 2.258 178.790 176.600 -0.114 0.000 0.985 158 E CA 1.099 57.483 56.400 -0.027 0.000 0.814 158 E CB -0.299 29.411 29.700 0.016 0.000 0.752 158 E HN 0.607 nan 8.360 nan 0.000 0.466 159 A N 1.302 124.033 122.820 -0.148 0.000 2.019 159 A HA -0.159 4.311 4.320 0.249 0.000 0.219 159 A C 1.695 179.106 177.584 -0.288 0.000 1.164 159 A CA 1.051 52.981 52.037 -0.179 0.000 0.644 159 A CB -0.068 18.840 19.000 -0.153 0.000 0.805 159 A HN 0.039 nan 8.150 nan 0.000 0.449 160 E N -1.142 118.797 120.200 -0.434 0.000 2.489 160 E HA 0.190 4.689 4.350 0.249 0.000 0.193 160 E C 1.170 177.288 176.600 -0.803 0.000 1.057 160 E CA 0.615 56.631 56.400 -0.639 0.000 0.866 160 E CB -0.187 29.023 29.700 -0.818 0.000 0.916 160 E HN 0.769 nan 8.360 nan 0.000 0.500 161 G N 0.986 109.503 108.800 -0.472 0.000 2.143 161 G HA2 -0.257 3.852 3.960 0.249 0.000 0.249 161 G HA3 -0.257 3.852 3.960 0.249 0.000 0.249 161 G C -0.007 174.812 174.900 -0.134 0.000 0.981 161 G CA 0.095 45.008 45.100 -0.312 0.000 0.665 161 G HN 0.128 nan 8.290 nan 0.000 0.528 162 F N 0.986 120.906 119.950 -0.050 0.000 2.525 162 F HA 0.864 5.540 4.527 0.249 0.000 0.346 162 F C 0.871 176.662 175.800 -0.013 0.000 1.072 162 F CA -1.388 56.596 58.000 -0.028 0.000 1.033 162 F CB 1.486 40.469 39.000 -0.027 0.000 1.324 162 F HN 0.387 nan 8.300 nan 0.000 0.491 163 S N -0.608 115.223 115.700 0.220 0.000 2.599 163 S HA 0.846 5.465 4.470 0.249 0.000 0.287 163 S C -1.438 173.225 174.600 0.105 0.000 1.105 163 S CA -0.796 57.475 58.200 0.118 0.000 0.899 163 S CB 1.651 64.892 63.200 0.069 0.000 1.100 163 S HN 0.326 nan 8.310 nan 0.000 0.482 164 V N 1.900 121.867 119.914 0.088 0.000 2.435 164 V HA 0.405 4.674 4.120 0.249 0.000 0.290 164 V C -0.095 176.035 176.094 0.061 0.000 1.030 164 V CA -0.826 61.540 62.300 0.110 0.000 0.881 164 V CB 1.602 33.535 31.823 0.184 0.000 0.983 164 V HN 0.826 nan 8.190 nan 0.000 0.445 165 V N 6.804 126.778 119.914 0.099 0.000 2.521 165 V HA 0.164 4.434 4.120 0.249 0.000 0.286 165 V C 1.362 177.520 176.094 0.107 0.000 1.034 165 V CA -0.167 62.191 62.300 0.096 0.000 1.045 165 V CB 0.887 32.803 31.823 0.154 0.000 0.974 165 V HN 0.827 nan 8.190 nan 0.000 0.480 166 R N 3.114 123.594 120.500 -0.034 0.000 2.189 166 R HA 0.049 4.538 4.340 0.249 0.000 0.203 166 R C 1.704 178.038 176.300 0.056 0.000 1.012 166 R CA 0.293 56.320 56.100 -0.122 0.000 1.015 166 R CB -0.136 29.931 30.300 -0.388 0.000 0.938 166 R HN 0.667 nan 8.270 nan 0.000 0.472 167 E N 0.102 120.291 120.200 -0.019 0.000 2.153 167 E HA -0.076 4.423 4.350 0.249 0.000 0.194 167 E C -0.118 176.234 176.600 -0.414 0.000 0.988 167 E CA 1.169 57.423 56.400 -0.243 0.000 0.811 167 E CB -0.113 29.355 29.700 -0.388 0.000 0.746 167 E HN 0.278 nan 8.360 nan 0.000 0.466 168 Y N -1.462 118.912 120.300 0.124 0.000 2.549 168 Y HA 0.506 5.195 4.550 0.231 0.000 0.339 168 Y C 0.213 176.250 175.900 0.229 0.000 1.053 168 Y CA -1.391 56.799 58.100 0.149 0.000 1.105 168 Y CB 1.549 40.083 38.460 0.123 0.000 1.258 168 Y HN 0.000 nan 8.280 nan 0.000 0.478 169 C N -1.279 118.245 119.300 0.373 0.000 3.318 169 C HA 0.947 5.556 4.460 0.249 0.000 0.322 169 C C 0.457 175.646 174.990 0.332 0.000 1.398 169 C CA -0.854 58.303 59.018 0.231 0.000 1.339 169 C CB 1.076 28.833 27.740 0.028 0.000 1.668 169 C HN 1.128 nan 8.230 nan 0.000 0.462 170 G N -0.129 108.765 108.800 0.157 0.000 2.653 170 G HA2 0.632 4.741 3.960 0.249 0.000 0.265 170 G HA3 0.632 4.741 3.960 0.249 0.000 0.265 170 G C -0.727 174.306 174.900 0.223 0.000 1.237 170 G CA 0.288 45.533 45.100 0.241 0.000 0.946 170 G HN 1.609 nan 8.290 nan 0.000 0.522 171 H N -3.799 115.406 119.070 0.226 0.000 3.003 171 H HA 0.566 5.292 4.556 0.284 0.000 0.327 171 H C 0.134 175.598 175.328 0.226 0.000 1.353 171 H CA -0.665 55.494 56.048 0.185 0.000 1.142 171 H CB 0.473 30.372 29.762 0.229 0.000 1.864 171 H HN 0.831 nan 8.280 nan 0.000 0.529 172 G N 0.260 109.219 108.800 0.265 0.000 2.594 172 G HA2 0.429 4.539 3.960 0.249 0.000 0.243 172 G HA3 0.429 4.539 3.960 0.249 0.000 0.243 172 G C -0.637 174.441 174.900 0.296 0.000 1.229 172 G CA -0.152 45.100 45.100 0.252 0.000 0.843 172 G HN 0.881 nan 8.290 nan 0.000 0.578 173 I N 0.075 120.779 120.570 0.224 0.000 2.842 173 I HA 0.661 4.981 4.170 0.249 0.000 0.297 173 I C 0.334 176.557 176.117 0.176 0.000 1.380 173 I CA 0.010 61.427 61.300 0.195 0.000 1.018 173 I CB 1.889 40.010 38.000 0.201 0.000 1.311 173 I HN 0.924 nan 8.210 nan 0.000 0.439 174 G N 5.126 114.013 108.800 0.144 0.000 3.019 174 G HA2 0.119 4.229 3.960 0.249 0.000 0.125 174 G HA3 0.119 4.229 3.960 0.249 0.000 0.125 174 G C 0.223 175.147 174.900 0.041 0.000 1.193 174 G CA -0.377 44.868 45.100 0.241 0.000 1.432 174 G HN 0.514 nan 8.290 nan 0.000 0.687 175 R N 0.601 120.957 120.500 -0.241 0.000 2.236 175 R HA 0.203 4.692 4.340 0.249 0.000 0.208 175 R C 1.154 177.425 176.300 -0.050 0.000 1.036 175 R CA 0.785 56.668 56.100 -0.361 0.000 1.001 175 R CB 0.052 30.102 30.300 -0.416 0.000 0.896 175 R HN 0.383 nan 8.270 nan 0.000 0.464 176 G N -1.031 107.701 108.800 -0.113 0.000 2.420 176 G HA2 0.193 4.302 3.960 0.249 0.000 0.331 176 G HA3 0.193 4.302 3.960 0.249 0.000 0.331 176 G C -0.184 174.406 174.900 -0.516 0.000 1.168 176 G CA -0.662 44.325 45.100 -0.188 0.000 0.936 176 G HN -0.058 nan 8.290 nan 0.000 0.479 177 F N 1.171 120.589 119.950 -0.886 0.000 2.046 177 F HA 0.007 4.708 4.527 0.289 0.000 0.297 177 F C 0.878 176.255 175.800 -0.705 0.000 1.123 177 F CA 0.926 58.343 58.000 -0.971 0.000 1.199 177 F CB -0.402 38.174 39.000 -0.707 0.000 0.972 177 F HN 0.425 nan 8.300 nan 0.000 0.474 178 H N 0.089 119.099 119.070 -0.101 0.000 2.638 178 H HA 0.470 5.015 4.556 -0.019 0.000 0.317 178 H C -0.536 174.801 175.328 0.015 0.000 1.006 178 H CA -0.678 55.274 56.048 -0.161 0.000 1.222 178 H CB 0.876 30.402 29.762 -0.392 0.000 1.419 178 H HN 0.190 nan 8.280 nan 0.000 0.489 179 E N 1.418 121.742 120.200 0.207 0.000 2.370 179 E HA 0.274 4.773 4.350 0.249 0.000 0.259 179 E C -0.338 176.352 176.600 0.152 0.000 0.947 179 E CA -1.267 55.221 56.400 0.147 0.000 0.809 179 E CB 1.648 31.421 29.700 0.121 0.000 1.300 179 E HN 0.427 nan 8.360 nan 0.000 0.419 180 E N 2.183 122.443 120.200 0.100 0.000 2.390 180 E HA 0.160 4.660 4.350 0.249 0.000 0.261 180 E C -2.020 174.621 176.600 0.070 0.000 1.076 180 E CA -1.350 55.091 56.400 0.069 0.000 0.905 180 E CB 0.341 30.065 29.700 0.041 0.000 0.984 180 E HN 0.282 nan 8.360 nan 0.000 0.427 181 P HA 0.211 nan 4.420 nan 0.000 0.286 181 P C -0.832 176.457 177.300 -0.017 0.000 1.292 181 P CA -0.650 62.432 63.100 -0.030 0.000 0.842 181 P CB 1.070 32.706 31.700 -0.108 0.000 1.207 182 Q N -0.431 119.347 119.800 -0.038 0.000 2.293 182 Q HA 0.377 4.866 4.340 0.249 0.000 0.251 182 Q C -0.637 175.290 176.000 -0.121 0.000 0.930 182 Q CA -0.552 55.234 55.803 -0.028 0.000 0.893 182 Q CB 1.114 29.828 28.738 -0.039 0.000 1.215 182 Q HN 0.163 nan 8.270 nan 0.000 0.425 183 V N 4.800 124.638 119.914 -0.127 0.000 2.235 183 V HA 0.222 4.491 4.120 0.249 0.000 0.266 183 V C -0.126 175.727 176.094 -0.402 0.000 1.055 183 V CA -0.407 61.750 62.300 -0.238 0.000 0.844 183 V CB 0.129 31.857 31.823 -0.160 0.000 1.097 183 V HN 0.657 nan 8.190 nan 0.000 0.453 184 L N 3.128 124.111 121.223 -0.400 0.000 2.456 184 L HA 0.275 4.765 4.340 0.249 0.000 0.272 184 L C 0.793 177.351 176.870 -0.520 0.000 1.189 184 L CA -0.074 54.442 54.840 -0.541 0.000 0.846 184 L CB 0.286 41.884 42.059 -0.768 0.000 1.111 184 L HN 0.662 nan 8.230 nan 0.000 0.475 185 H N 2.112 121.181 119.070 -0.002 0.000 2.605 185 H HA 0.243 4.948 4.556 0.250 0.000 0.308 185 H C -1.060 174.407 175.328 0.232 0.000 1.080 185 H CA -0.225 55.903 56.048 0.132 0.000 1.119 185 H CB -0.325 29.564 29.762 0.212 0.000 1.479 185 H HN 0.486 nan 8.280 nan 0.000 0.537 186 Y N -3.665 116.699 120.300 0.106 0.000 2.689 186 Y HA 0.326 5.025 4.550 0.249 0.000 0.333 186 Y C -1.316 174.612 175.900 0.047 0.000 1.208 186 Y CA -1.968 56.185 58.100 0.088 0.000 1.055 186 Y CB 0.772 39.284 38.460 0.087 0.000 1.304 186 Y HN -0.124 nan 8.280 nan 0.000 0.455 187 D N 1.223 121.737 120.400 0.190 0.000 2.390 187 D HA 0.433 5.223 4.640 0.249 0.000 0.249 187 D C -0.811 175.543 176.300 0.090 0.000 1.144 187 D CA 0.701 54.748 54.000 0.079 0.000 0.880 187 D CB 1.021 41.878 40.800 0.095 0.000 1.182 187 D HN 0.785 nan 8.370 nan 0.000 0.451 188 S N 2.636 118.322 115.700 -0.023 0.000 2.572 188 S HA 0.309 4.928 4.470 0.249 0.000 0.274 188 S C 0.494 175.083 174.600 -0.018 0.000 1.150 188 S CA -0.788 57.410 58.200 -0.005 0.000 0.944 188 S CB 1.048 64.195 63.200 -0.088 0.000 1.071 188 S HN 0.523 nan 8.310 nan 0.000 0.479 189 R N 2.026 122.530 120.500 0.006 0.000 2.285 189 R HA 0.055 4.544 4.340 0.249 0.000 0.213 189 R C 1.168 177.458 176.300 -0.016 0.000 1.068 189 R CA 1.024 57.122 56.100 -0.003 0.000 1.004 189 R CB 0.046 30.350 30.300 0.008 0.000 0.873 189 R HN 0.680 nan 8.270 nan 0.000 0.467 190 E N -0.099 120.088 120.200 -0.022 0.000 2.435 190 E HA -0.002 4.497 4.350 0.249 0.000 0.195 190 E C -0.178 176.391 176.600 -0.051 0.000 1.029 190 E CA 0.430 56.812 56.400 -0.030 0.000 0.865 190 E CB 0.482 30.167 29.700 -0.025 0.000 0.833 190 E HN 0.103 nan 8.360 nan 0.000 0.510 191 T N 1.844 116.357 114.554 -0.069 0.000 2.728 191 T HA 0.209 4.708 4.350 0.249 0.000 0.296 191 T C -0.065 174.593 174.700 -0.070 0.000 0.940 191 T CA -0.380 61.666 62.100 -0.089 0.000 1.013 191 T CB 0.467 69.258 68.868 -0.128 0.000 0.912 191 T HN -0.058 nan 8.240 nan 0.000 0.484 192 N N 3.380 122.041 118.700 -0.066 0.000 2.732 192 N HA 0.195 5.084 4.740 0.249 0.000 0.235 192 N C -1.680 173.796 175.510 -0.058 0.000 1.466 192 N CA -0.215 52.803 53.050 -0.054 0.000 0.751 192 N CB 0.731 39.195 38.487 -0.038 0.000 1.317 192 N HN 0.298 nan 8.380 nan 0.000 0.525 193 V N 1.720 121.589 119.914 -0.076 0.000 2.376 193 V HA 0.450 4.720 4.120 0.249 0.000 0.287 193 V C 0.145 176.194 176.094 -0.075 0.000 1.015 193 V CA -0.834 61.417 62.300 -0.082 0.000 0.834 193 V CB 1.747 33.497 31.823 -0.123 0.000 1.001 193 V HN 0.123 nan 8.190 nan 0.000 0.428 194 V N 6.113 125.997 119.914 -0.049 0.000 2.406 194 V HA 0.313 4.582 4.120 0.249 0.000 0.272 194 V C 0.194 176.274 176.094 -0.023 0.000 1.043 194 V CA -0.553 61.726 62.300 -0.033 0.000 0.915 194 V CB 1.264 33.075 31.823 -0.020 0.000 0.988 194 V HN 0.556 nan 8.190 nan 0.000 0.466 195 L N 6.629 127.845 121.223 -0.012 0.000 2.456 195 L HA 0.337 4.826 4.340 0.249 0.000 0.272 195 L C 0.429 177.323 176.870 0.040 0.000 1.189 195 L CA 0.683 55.539 54.840 0.027 0.000 0.846 195 L CB 0.173 42.273 42.059 0.069 0.000 1.111 195 L HN 0.563 nan 8.230 nan 0.000 0.475 196 K N 3.298 123.734 120.400 0.059 0.000 2.435 196 K HA 0.539 5.008 4.320 0.249 0.000 0.251 196 K C -2.561 174.078 176.600 0.065 0.000 0.954 196 K CA -2.055 54.263 56.287 0.050 0.000 0.820 196 K CB 1.571 34.095 32.500 0.040 0.000 1.292 196 K HN 0.163 nan 8.250 nan 0.000 0.436 197 P HA 0.076 nan 4.420 nan 0.000 0.268 197 P C 0.673 177.999 177.300 0.043 0.000 1.205 197 P CA 0.835 63.960 63.100 0.042 0.000 0.771 197 P CB 0.477 32.193 31.700 0.027 0.000 0.858 198 G N 1.417 110.240 108.800 0.039 0.000 2.234 198 G HA2 -0.251 3.858 3.960 0.249 0.000 0.235 198 G HA3 -0.251 3.858 3.960 0.249 0.000 0.235 198 G C 0.196 175.135 174.900 0.065 0.000 0.997 198 G CA -0.322 44.801 45.100 0.039 0.000 0.623 198 G HN 0.451 nan 8.290 nan 0.000 0.514 199 M N 2.371 122.032 119.600 0.101 0.000 2.228 199 M HA 0.453 5.082 4.480 0.249 0.000 0.351 199 M C 0.695 177.093 176.300 0.162 0.000 1.233 199 M CA 0.926 56.325 55.300 0.165 0.000 1.129 199 M CB 0.919 33.660 32.600 0.235 0.000 1.604 199 M HN 0.421 nan 8.290 nan 0.000 0.457 200 T N 1.328 115.986 114.554 0.174 0.000 2.824 200 T HA 0.811 5.310 4.350 0.249 0.000 0.282 200 T C -0.776 174.038 174.700 0.190 0.000 0.993 200 T CA -0.764 61.380 62.100 0.073 0.000 0.967 200 T CB 0.953 69.860 68.868 0.065 0.000 0.960 200 T HN 0.601 nan 8.240 nan 0.000 0.441 201 F N -1.018 118.942 119.950 0.016 0.000 2.779 201 F HA 0.831 5.497 4.527 0.231 0.000 0.316 201 F C -0.553 175.214 175.800 -0.055 0.000 1.164 201 F CA -1.124 56.861 58.000 -0.026 0.000 0.924 201 F CB 0.934 39.925 39.000 -0.015 0.000 1.348 201 F HN 0.739 nan 8.300 nan 0.000 0.467 202 T N -0.477 114.135 114.554 0.097 0.000 2.940 202 T HA 0.833 5.332 4.350 0.249 0.000 0.288 202 T C -0.902 173.949 174.700 0.252 0.000 1.033 202 T CA -0.676 61.440 62.100 0.026 0.000 1.033 202 T CB 1.740 70.510 68.868 -0.163 0.000 1.079 202 T HN 0.739 nan 8.240 nan 0.000 0.496 203 I N 1.883 122.602 120.570 0.248 0.000 2.499 203 I HA 0.383 4.703 4.170 0.249 0.000 0.288 203 I C -0.461 175.833 176.117 0.294 0.000 1.048 203 I CA -0.698 60.825 61.300 0.372 0.000 1.062 203 I CB 1.969 40.164 38.000 0.325 0.000 1.238 203 I HN 0.955 nan 8.210 nan 0.000 0.426 204 E N 6.557 126.963 120.200 0.343 0.000 3.428 204 E HA 0.264 4.763 4.350 0.249 0.000 0.286 204 E C -2.922 173.481 176.600 -0.329 0.000 1.204 204 E CA -1.558 54.887 56.400 0.075 0.000 1.015 204 E CB 0.846 30.665 29.700 0.198 0.000 1.370 204 E HN 0.198 nan 8.360 nan 0.000 0.391 205 P HA 0.003 nan 4.420 nan 0.000 0.268 205 P C -0.394 176.795 177.300 -0.185 0.000 1.204 205 P CA 0.123 62.799 63.100 -0.707 0.000 0.768 205 P CB 0.859 32.351 31.700 -0.346 0.000 0.842 206 M N 2.938 122.501 119.600 -0.062 0.000 2.101 206 M HA 0.306 4.936 4.480 0.249 0.000 0.340 206 M C -0.632 175.686 176.300 0.029 0.000 1.057 206 M CA -0.755 54.548 55.300 0.004 0.000 0.984 206 M CB 1.727 34.352 32.600 0.041 0.000 1.560 206 M HN 0.056 nan 8.290 nan 0.000 0.435 207 V N 3.935 123.851 119.914 0.003 0.000 2.448 207 V HA 0.448 4.717 4.120 0.249 0.000 0.295 207 V C -0.407 175.643 176.094 -0.074 0.000 1.025 207 V CA -0.993 61.307 62.300 -0.000 0.000 0.859 207 V CB 1.852 33.685 31.823 0.016 0.000 0.988 207 V HN 0.732 nan 8.190 nan 0.000 0.431 208 N N 2.598 121.270 118.700 -0.048 0.000 2.443 208 N HA 0.540 5.429 4.740 0.249 0.000 0.295 208 N C 0.869 176.301 175.510 -0.130 0.000 1.076 208 N CA -0.120 52.883 53.050 -0.079 0.000 0.919 208 N CB 2.044 40.521 38.487 -0.016 0.000 1.176 208 N HN 0.719 nan 8.380 nan 0.000 0.487 209 A N 1.206 123.904 122.820 -0.204 0.000 2.014 209 A HA 0.148 4.617 4.320 0.249 0.000 0.218 209 A C 1.252 178.899 177.584 0.106 0.000 1.163 209 A CA 1.599 53.526 52.037 -0.182 0.000 0.652 209 A CB -0.503 18.393 19.000 -0.173 0.000 0.808 209 A HN 0.640 nan 8.150 nan 0.000 0.449 210 G N -0.575 108.253 108.800 0.046 0.000 3.271 210 G HA2 0.424 4.534 3.960 0.249 0.000 0.174 210 G HA3 0.424 4.534 3.960 0.249 0.000 0.174 210 G C -0.201 174.733 174.900 0.056 0.000 1.385 210 G CA -0.619 44.518 45.100 0.061 0.000 0.979 210 G HN 0.331 nan 8.290 nan 0.000 0.610 211 K N 0.558 120.978 120.400 0.033 0.000 2.168 211 K HA 0.164 4.633 4.320 0.249 0.000 0.258 211 K C 1.420 178.031 176.600 0.018 0.000 1.010 211 K CA -0.061 56.240 56.287 0.024 0.000 0.929 211 K CB 1.462 33.970 32.500 0.013 0.000 0.998 211 K HN 0.566 nan 8.250 nan 0.000 0.479 212 K N 0.463 120.869 120.400 0.010 0.000 2.217 212 K HA -0.062 4.407 4.320 0.249 0.000 0.202 212 K C -0.254 176.345 176.600 -0.002 0.000 1.051 212 K CA 0.925 57.213 56.287 0.001 0.000 0.952 212 K CB 0.076 32.562 32.500 -0.023 0.000 0.736 212 K HN 0.348 nan 8.250 nan 0.000 0.453 213 E N 1.959 122.156 120.200 -0.005 0.000 2.452 213 E HA 0.063 4.562 4.350 0.249 0.000 0.261 213 E C 0.192 176.797 176.600 0.009 0.000 0.987 213 E CA 0.267 56.664 56.400 -0.004 0.000 0.926 213 E CB 0.421 30.117 29.700 -0.006 0.000 0.934 213 E HN 0.466 nan 8.360 nan 0.000 0.452 214 I N -0.967 119.613 120.570 0.016 0.000 3.170 214 I HA 0.718 5.037 4.170 0.249 0.000 0.312 214 I C -0.409 175.724 176.117 0.027 0.000 1.085 214 I CA -1.380 59.939 61.300 0.031 0.000 0.999 214 I CB 2.260 40.300 38.000 0.065 0.000 1.233 214 I HN 0.301 nan 8.210 nan 0.000 0.467 215 R N 0.727 121.248 120.500 0.035 0.000 2.626 215 R HA 0.511 5.000 4.340 0.249 0.000 0.274 215 R C -1.658 174.667 176.300 0.043 0.000 1.031 215 R CA -0.376 55.742 56.100 0.029 0.000 0.898 215 R CB 2.509 32.820 30.300 0.019 0.000 1.222 215 R HN 0.872 nan 8.270 nan 0.000 0.455 216 T N 4.977 119.554 114.554 0.038 0.000 2.767 216 T HA 0.345 4.844 4.350 0.249 0.000 0.284 216 T C 0.400 175.121 174.700 0.035 0.000 0.973 216 T CA -0.682 61.448 62.100 0.050 0.000 0.996 216 T CB 0.891 69.784 68.868 0.042 0.000 0.927 216 T HN 0.329 nan 8.240 nan 0.000 0.456 217 M N 2.318 121.950 119.600 0.052 0.000 2.167 217 M HA 0.235 4.864 4.480 0.249 0.000 0.300 217 M C 1.414 177.728 176.300 0.025 0.000 1.171 217 M CA 0.058 55.384 55.300 0.043 0.000 1.171 217 M CB -0.039 32.599 32.600 0.064 0.000 1.396 217 M HN 0.557 nan 8.290 nan 0.000 0.466 218 K N 0.632 121.043 120.400 0.017 0.000 2.525 218 K HA -0.101 4.368 4.320 0.249 0.000 0.192 218 K C 0.575 177.176 176.600 0.003 0.000 1.029 218 K CA 0.635 56.922 56.287 -0.000 0.000 1.029 218 K CB -0.179 32.321 32.500 0.000 0.000 0.814 218 K HN 0.577 nan 8.250 nan 0.000 0.503 219 D N -0.442 119.979 120.400 0.035 0.000 2.349 219 D HA -0.011 4.778 4.640 0.249 0.000 0.224 219 D C 1.157 177.467 176.300 0.016 0.000 1.029 219 D CA 0.648 54.687 54.000 0.065 0.000 0.879 219 D CB 0.011 40.890 40.800 0.131 0.000 0.906 219 D HN 0.172 nan 8.370 nan 0.000 0.528 220 G N -0.834 107.921 108.800 -0.074 0.000 2.184 220 G HA2 -0.322 3.787 3.960 0.249 0.000 0.264 220 G HA3 -0.322 3.787 3.960 0.249 0.000 0.264 220 G C 0.510 175.136 174.900 -0.457 0.000 0.975 220 G CA 0.467 45.388 45.100 -0.299 0.000 0.642 220 G HN 0.446 nan 8.290 nan 0.000 0.536 221 W N -0.773 120.598 121.300 0.118 0.000 4.545 221 W HA 0.290 5.092 4.660 0.236 0.000 0.198 221 W C 1.090 177.727 176.519 0.198 0.000 1.012 221 W CA 0.390 57.849 57.345 0.191 0.000 1.903 221 W CB -0.010 29.593 29.460 0.239 0.000 0.746 221 W HN 0.143 nan 8.180 nan 0.000 0.948 222 T N 3.188 117.976 114.554 0.390 0.000 2.829 222 T HA 0.248 4.747 4.350 0.249 0.000 0.293 222 T C -0.094 174.700 174.700 0.158 0.000 0.970 222 T CA 0.328 62.574 62.100 0.244 0.000 1.168 222 T CB 0.624 69.594 68.868 0.172 0.000 0.911 222 T HN -0.317 nan 8.240 nan 0.000 0.535 223 V N 5.406 125.384 119.914 0.106 0.000 2.398 223 V HA 0.460 4.729 4.120 0.249 0.000 0.286 223 V C 0.241 176.351 176.094 0.027 0.000 1.026 223 V CA -0.693 61.640 62.300 0.056 0.000 0.868 223 V CB 1.444 33.265 31.823 -0.004 0.000 0.982 223 V HN 0.762 nan 8.190 nan 0.000 0.443 224 K N 1.600 122.020 120.400 0.033 0.000 2.400 224 K HA 0.622 5.091 4.320 0.249 0.000 0.246 224 K C -0.181 176.430 176.600 0.018 0.000 0.995 224 K CA -0.825 55.474 56.287 0.019 0.000 0.840 224 K CB 2.146 34.660 32.500 0.023 0.000 1.293 224 K HN 0.755 nan 8.250 nan 0.000 0.445 225 T N -1.295 113.264 114.554 0.008 0.000 2.919 225 T HA 0.066 4.565 4.350 0.249 0.000 0.302 225 T C 1.053 175.759 174.700 0.010 0.000 1.031 225 T CA -0.396 61.709 62.100 0.008 0.000 1.127 225 T CB 1.192 70.059 68.868 -0.001 0.000 0.952 225 T HN 0.672 nan 8.240 nan 0.000 0.540 226 K N 1.294 121.701 120.400 0.010 0.000 2.097 226 K HA -0.167 4.302 4.320 0.249 0.000 0.206 226 K C 1.211 177.815 176.600 0.007 0.000 1.049 226 K CA 1.829 58.121 56.287 0.008 0.000 0.933 226 K CB -0.190 32.314 32.500 0.006 0.000 0.717 226 K HN 0.849 nan 8.250 nan 0.000 0.442 227 D N -0.451 119.953 120.400 0.007 0.000 2.328 227 D HA -0.033 4.756 4.640 0.249 0.000 0.221 227 D C -0.041 176.263 176.300 0.006 0.000 1.072 227 D CA -0.086 53.918 54.000 0.007 0.000 0.850 227 D CB 0.201 41.006 40.800 0.009 0.000 0.922 227 D HN 0.052 nan 8.370 nan 0.000 0.516 228 R N -0.236 120.266 120.500 0.005 0.000 3.875 228 R HA -0.146 4.343 4.340 0.249 0.000 0.321 228 R C -0.010 176.289 176.300 -0.001 0.000 1.196 228 R CA 0.954 57.056 56.100 0.003 0.000 0.868 228 R CB -3.116 27.187 30.300 0.005 0.000 1.333 228 R HN 0.579 nan 8.270 nan 0.000 0.522 229 S N -0.338 115.360 115.700 -0.004 0.000 2.645 229 S HA 0.555 5.174 4.470 0.249 0.000 0.266 229 S C 1.011 175.593 174.600 -0.029 0.000 1.258 229 S CA -0.963 57.231 58.200 -0.011 0.000 0.990 229 S CB 1.557 64.754 63.200 -0.005 0.000 0.967 229 S HN 0.254 nan 8.310 nan 0.000 0.556 230 L N 1.601 122.796 121.223 -0.047 0.000 2.467 230 L HA 0.398 4.887 4.340 0.249 0.000 0.270 230 L C 0.684 177.496 176.870 -0.097 0.000 1.205 230 L CA -0.109 54.690 54.840 -0.068 0.000 0.828 230 L CB 0.970 42.979 42.059 -0.083 0.000 1.101 230 L HN 0.799 nan 8.230 nan 0.000 0.479 231 S N 1.005 116.653 115.700 -0.086 0.000 2.541 231 S HA 0.852 5.471 4.470 0.249 0.000 0.280 231 S C -1.012 173.533 174.600 -0.090 0.000 1.112 231 S CA -0.388 57.758 58.200 -0.090 0.000 0.925 231 S CB 1.720 64.886 63.200 -0.058 0.000 1.067 231 S HN 0.729 nan 8.310 nan 0.000 0.479 232 A N 2.914 125.678 122.820 -0.093 0.000 2.454 232 A HA 0.885 5.354 4.320 0.249 0.000 0.302 232 A C -1.030 176.524 177.584 -0.050 0.000 1.079 232 A CA -0.619 51.372 52.037 -0.078 0.000 0.731 232 A CB 1.949 20.914 19.000 -0.058 0.000 1.299 232 A HN 0.788 nan 8.150 nan 0.000 0.413 233 Q N 0.188 119.935 119.800 -0.089 0.000 2.391 233 Q HA 0.630 5.119 4.340 0.249 0.000 0.279 233 Q C -2.401 173.502 176.000 -0.161 0.000 1.028 233 Q CA -0.449 55.320 55.803 -0.057 0.000 0.836 233 Q CB 1.922 30.620 28.738 -0.066 0.000 1.414 233 Q HN 0.731 nan 8.270 nan 0.000 0.397 234 Y N 0.477 120.725 120.300 -0.086 0.000 2.524 234 Y HA 0.476 5.174 4.550 0.246 0.000 0.347 234 Y C -0.789 175.051 175.900 -0.100 0.000 1.005 234 Y CA -0.634 57.395 58.100 -0.118 0.000 1.025 234 Y CB 2.520 40.889 38.460 -0.151 0.000 1.275 234 Y HN 0.675 nan 8.280 nan 0.000 0.460 235 E N 1.980 122.188 120.200 0.013 0.000 2.331 235 E HA 0.469 4.969 4.350 0.249 0.000 0.275 235 E C -1.980 174.579 176.600 -0.069 0.000 0.895 235 E CA -0.691 55.723 56.400 0.024 0.000 0.753 235 E CB 1.508 31.255 29.700 0.078 0.000 1.216 235 E HN 0.681 nan 8.360 nan 0.000 0.434 236 H N 1.191 120.326 119.070 0.108 0.000 2.851 236 H HA 0.395 5.098 4.556 0.245 0.000 0.372 236 H C -1.046 174.289 175.328 0.011 0.000 1.158 236 H CA -0.525 55.561 56.048 0.063 0.000 1.159 236 H CB 2.378 32.172 29.762 0.053 0.000 1.757 236 H HN 0.437 nan 8.280 nan 0.000 0.546 237 T N 3.955 118.591 114.554 0.138 0.000 2.794 237 T HA 0.574 5.073 4.350 0.249 0.000 0.280 237 T C 0.552 175.196 174.700 -0.092 0.000 0.987 237 T CA -0.602 61.500 62.100 0.004 0.000 0.993 237 T CB 0.404 69.290 68.868 0.030 0.000 0.939 237 T HN 0.493 nan 8.240 nan 0.000 0.449 238 I N -0.030 120.401 120.570 -0.232 0.000 3.174 238 I HA 0.913 5.232 4.170 0.249 0.000 0.313 238 I C -1.353 174.572 176.117 -0.320 0.000 1.155 238 I CA -1.299 59.827 61.300 -0.290 0.000 0.977 238 I CB 2.194 39.973 38.000 -0.368 0.000 1.248 238 I HN 0.401 nan 8.210 nan 0.000 0.453 239 V N 4.097 123.877 119.914 -0.224 0.000 2.656 239 V HA 0.526 4.795 4.120 0.249 0.000 0.307 239 V C -0.461 175.566 176.094 -0.112 0.000 1.051 239 V CA -0.524 61.687 62.300 -0.147 0.000 0.893 239 V CB 2.076 33.849 31.823 -0.083 0.000 0.999 239 V HN 0.629 nan 8.190 nan 0.000 0.426 240 V N 6.446 126.333 119.914 -0.044 0.000 2.614 240 V HA 0.442 4.712 4.120 0.249 0.000 0.291 240 V C 0.833 176.934 176.094 0.011 0.000 1.049 240 V CA 0.512 62.822 62.300 0.016 0.000 1.038 240 V CB 1.213 33.099 31.823 0.105 0.000 0.980 240 V HN 1.099 nan 8.190 nan 0.000 0.481 241 T N -0.029 114.531 114.554 0.011 0.000 2.870 241 T HA 0.330 4.829 4.350 0.249 0.000 0.277 241 T C 0.655 175.367 174.700 0.021 0.000 1.000 241 T CA -0.682 61.421 62.100 0.005 0.000 0.982 241 T CB 1.357 70.218 68.868 -0.011 0.000 1.249 241 T HN 0.500 nan 8.240 nan 0.000 0.589 242 D N 1.043 121.451 120.400 0.013 0.000 2.219 242 D HA -0.074 4.715 4.640 0.249 0.000 0.205 242 D C 1.263 177.581 176.300 0.030 0.000 0.970 242 D CA 1.319 55.330 54.000 0.019 0.000 0.851 242 D CB -0.115 40.691 40.800 0.010 0.000 0.943 242 D HN 0.738 nan 8.370 nan 0.000 0.488 243 N N -0.831 117.889 118.700 0.034 0.000 2.200 243 N HA 0.202 5.091 4.740 0.249 0.000 0.224 243 N C 0.768 176.350 175.510 0.120 0.000 1.179 243 N CA 0.261 53.347 53.050 0.060 0.000 0.877 243 N CB 1.234 39.739 38.487 0.030 0.000 1.072 243 N HN 0.149 nan 8.380 nan 0.000 0.519 244 G N -0.449 108.417 108.800 0.110 0.000 2.419 244 G HA2 0.273 4.383 3.960 0.249 0.000 0.061 244 G HA3 0.273 4.383 3.960 0.249 0.000 0.061 244 G C -1.515 173.429 174.900 0.073 0.000 0.907 244 G CA -0.048 45.160 45.100 0.179 0.000 1.174 244 G HN 0.888 nan 8.290 nan 0.000 0.468 245 C N -1.040 118.266 119.300 0.010 0.000 3.321 245 C HA 0.881 5.490 4.460 0.249 0.000 0.329 245 C C -1.155 173.785 174.990 -0.083 0.000 1.394 245 C CA -0.587 58.407 59.018 -0.040 0.000 1.291 245 C CB 1.342 29.051 27.740 -0.052 0.000 1.606 245 C HN 1.057 nan 8.230 nan 0.000 0.463 246 E N 0.869 121.005 120.200 -0.106 0.000 2.218 246 E HA 0.604 5.103 4.350 0.249 0.000 0.263 246 E C -1.166 175.343 176.600 -0.152 0.000 0.879 246 E CA -0.554 55.774 56.400 -0.120 0.000 0.762 246 E CB 1.350 30.991 29.700 -0.097 0.000 1.166 246 E HN 0.693 nan 8.360 nan 0.000 0.415 247 I N 6.245 126.706 120.570 -0.182 0.000 2.396 247 I HA 0.037 4.356 4.170 0.249 0.000 0.289 247 I C 1.134 177.140 176.117 -0.185 0.000 1.056 247 I CA -0.007 61.152 61.300 -0.235 0.000 1.365 247 I CB 0.774 38.557 38.000 -0.362 0.000 1.407 247 I HN 0.627 nan 8.210 nan 0.000 0.509 248 L N 4.626 125.765 121.223 -0.140 0.000 2.446 248 L HA 0.016 4.505 4.340 0.249 0.000 0.219 248 L C 1.501 178.345 176.870 -0.043 0.000 1.116 248 L CA 0.573 55.364 54.840 -0.082 0.000 0.844 248 L CB -0.424 41.601 42.059 -0.057 0.000 0.970 248 L HN 0.730 nan 8.230 nan 0.000 0.457 249 T N -2.423 112.112 114.554 -0.031 0.000 3.248 249 T HA 0.278 4.777 4.350 0.249 0.000 0.271 249 T C 0.066 174.818 174.700 0.087 0.000 1.005 249 T CA -0.377 61.773 62.100 0.083 0.000 0.902 249 T CB -0.107 68.898 68.868 0.228 0.000 1.102 249 T HN -0.081 nan 8.240 nan 0.000 0.548 250 L N 2.550 123.721 121.223 -0.087 0.000 2.485 250 L HA 0.386 4.875 4.340 0.249 0.000 0.275 250 L C 0.296 177.199 176.870 0.055 0.000 1.207 250 L CA 0.361 55.153 54.840 -0.080 0.000 0.855 250 L CB 0.328 42.301 42.059 -0.145 0.000 1.114 250 L HN 0.264 nan 8.230 nan 0.000 0.485 251 R N 2.426 122.992 120.500 0.110 0.000 2.902 251 R HA 0.282 4.771 4.340 0.249 0.000 0.258 251 R C 0.506 176.843 176.300 0.062 0.000 1.071 251 R CA -0.981 55.174 56.100 0.092 0.000 1.024 251 R CB 1.070 31.438 30.300 0.113 0.000 1.184 251 R HN 0.447 nan 8.270 nan 0.000 0.492 252 K N 1.393 121.822 120.400 0.048 0.000 2.103 252 K HA -0.173 4.297 4.320 0.249 0.000 0.207 252 K C 1.199 177.822 176.600 0.039 0.000 1.048 252 K CA 2.245 58.552 56.287 0.034 0.000 0.930 252 K CB -0.125 32.393 32.500 0.030 0.000 0.716 252 K HN 0.684 nan 8.250 nan 0.000 0.444 253 D N -0.507 119.922 120.400 0.048 0.000 2.347 253 D HA -0.110 4.680 4.640 0.249 0.000 0.215 253 D C -0.355 175.993 176.300 0.079 0.000 0.976 253 D CA 0.201 54.229 54.000 0.048 0.000 0.884 253 D CB -0.323 40.493 40.800 0.028 0.000 0.915 253 D HN 0.149 nan 8.370 nan 0.000 0.526 254 D N 1.222 121.690 120.400 0.115 0.000 2.423 254 D HA 0.009 4.798 4.640 0.249 0.000 0.238 254 D C 0.844 177.224 176.300 0.134 0.000 1.142 254 D CA 0.795 54.911 54.000 0.193 0.000 0.884 254 D CB 1.377 42.290 40.800 0.189 0.000 1.199 254 D HN 0.209 nan 8.370 nan 0.000 0.438 255 T N -0.645 114.037 114.554 0.214 0.000 3.331 255 T HA 0.398 4.898 4.350 0.249 0.000 0.282 255 T C 0.394 175.102 174.700 0.013 0.000 1.010 255 T CA -0.490 61.684 62.100 0.124 0.000 0.928 255 T CB -0.168 68.794 68.868 0.157 0.000 1.154 255 T HN 0.303 nan 8.240 nan 0.000 0.516 256 I N 1.426 121.884 120.570 -0.187 0.000 2.608 256 I HA 0.557 4.876 4.170 0.249 0.000 0.295 256 I C -2.688 173.276 176.117 -0.256 0.000 1.049 256 I CA -2.948 58.131 61.300 -0.369 0.000 1.063 256 I CB 2.445 39.889 38.000 -0.926 0.000 1.248 256 I HN -0.060 nan 8.210 nan 0.000 0.424 257 P HA 0.147 nan 4.420 nan 0.000 0.267 257 P C -0.017 177.173 177.300 -0.183 0.000 1.200 257 P CA -0.063 62.940 63.100 -0.161 0.000 0.772 257 P CB 0.936 32.551 31.700 -0.141 0.000 0.855 258 A N 3.515 126.245 122.820 -0.150 0.000 1.898 258 A HA -0.038 4.431 4.320 0.249 0.000 0.216 258 A C 0.959 178.454 177.584 -0.150 0.000 1.181 258 A CA 1.171 53.114 52.037 -0.158 0.000 0.620 258 A CB -0.652 18.276 19.000 -0.120 0.000 0.819 258 A HN 0.543 nan 8.150 nan 0.000 0.442 259 I N 0.796 121.289 120.570 -0.128 0.000 2.355 259 I HA 0.334 4.653 4.170 0.249 0.000 0.288 259 I C -1.088 174.947 176.117 -0.136 0.000 0.999 259 I CA -0.274 60.955 61.300 -0.119 0.000 1.163 259 I CB 1.502 39.446 38.000 -0.094 0.000 1.316 259 I HN 0.109 nan 8.210 nan 0.000 0.454 260 I N 5.940 126.420 120.570 -0.150 0.000 2.354 260 I HA 0.284 4.603 4.170 0.249 0.000 0.292 260 I C 0.175 176.145 176.117 -0.244 0.000 0.989 260 I CA -0.223 60.952 61.300 -0.208 0.000 1.188 260 I CB 1.670 39.550 38.000 -0.201 0.000 1.342 260 I HN 0.565 nan 8.210 nan 0.000 0.457 261 S N 4.433 119.951 115.700 -0.304 0.000 2.503 261 S HA 0.491 5.110 4.470 0.249 0.000 0.301 261 S C -0.016 174.344 174.600 -0.400 0.000 1.087 261 S CA -0.699 57.350 58.200 -0.252 0.000 1.042 261 S CB 1.545 64.666 63.200 -0.132 0.000 1.043 261 S HN 0.594 nan 8.310 nan 0.000 0.489 262 H N 0.373 119.430 119.070 -0.021 0.000 2.784 262 H HA 0.328 5.033 4.556 0.248 0.000 0.273 262 H C -0.652 174.669 175.328 -0.013 0.000 1.112 262 H CA -0.274 55.764 56.048 -0.016 0.000 1.162 262 H CB 0.334 30.089 29.762 -0.012 0.000 1.586 262 H HN 0.602 nan 8.280 nan 0.000 0.548 263 D N 1.130 121.564 120.400 0.056 0.000 2.348 263 D HA 0.122 4.911 4.640 0.249 0.000 0.249 263 D C 0.887 177.195 176.300 0.014 0.000 1.110 263 D CA -0.088 53.932 54.000 0.034 0.000 0.967 263 D CB 1.614 42.424 40.800 0.017 0.000 1.139 263 D HN 0.056 nan 8.370 nan 0.000 0.466 264 E N 0.000 120.207 120.200 0.012 0.000 2.725 264 E HA 0.000 4.499 4.350 0.249 0.000 0.291 264 E CA 0.000 56.403 56.400 0.005 0.000 0.976 264 E CB 0.000 29.704 29.700 0.007 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440