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 2q95_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 0.000 177.606 177.584 0.037 0.000 1.274 2 A CA 0.000 52.054 52.037 0.028 0.000 0.836 2 A CB 0.000 19.016 19.000 0.027 0.000 0.831 3 I N 3.144 123.733 120.570 0.032 0.000 2.421 3 I HA 0.202 4.537 4.170 0.276 0.000 0.291 3 I C 1.029 177.179 176.117 0.054 0.000 1.089 3 I CA 0.181 61.506 61.300 0.043 0.000 1.354 3 I CB 0.784 38.799 38.000 0.026 0.000 1.413 3 I HN 0.668 nan 8.210 nan 0.000 0.513 4 S N 7.302 123.046 115.700 0.072 0.000 2.586 4 S HA 0.537 5.173 4.470 0.276 0.000 0.274 4 S C -0.266 174.386 174.600 0.085 0.000 1.281 4 S CA -0.907 57.339 58.200 0.077 0.000 1.035 4 S CB 1.870 65.123 63.200 0.088 0.000 0.962 4 S HN 0.340 nan 8.310 nan 0.000 0.512 5 I N 2.250 122.864 120.570 0.073 0.000 2.312 5 I HA 0.347 4.683 4.170 0.276 0.000 0.290 5 I C 0.103 176.261 176.117 0.069 0.000 1.008 5 I CA -0.650 60.690 61.300 0.067 0.000 1.226 5 I CB 0.852 38.881 38.000 0.049 0.000 1.371 5 I HN 0.630 nan 8.210 nan 0.000 0.468 6 K N 4.076 124.519 120.400 0.071 0.000 2.326 6 K HA 0.216 4.701 4.320 0.276 0.000 0.275 6 K C 0.585 177.199 176.600 0.024 0.000 1.018 6 K CA -0.140 56.184 56.287 0.062 0.000 0.962 6 K CB 0.500 33.028 32.500 0.047 0.000 0.953 6 K HN 0.723 nan 8.250 nan 0.000 0.475 7 T N 0.218 114.782 114.554 0.016 0.000 2.868 7 T HA 0.201 4.717 4.350 0.276 0.000 0.292 7 T C -1.730 172.948 174.700 -0.037 0.000 1.028 7 T CA -1.736 60.362 62.100 -0.002 0.000 1.059 7 T CB 0.942 69.814 68.868 0.008 0.000 0.991 7 T HN 0.253 nan 8.240 nan 0.000 0.531 8 P HA -0.130 nan 4.420 nan 0.000 0.216 8 P C 1.253 178.507 177.300 -0.076 0.000 1.154 8 P CA 1.171 64.242 63.100 -0.049 0.000 0.865 8 P CB 0.051 31.731 31.700 -0.033 0.000 0.789 9 E N -0.553 119.605 120.200 -0.070 0.000 2.051 9 E HA -0.171 4.344 4.350 0.276 0.000 0.192 9 E C 1.797 178.287 176.600 -0.184 0.000 0.991 9 E CA 1.316 57.661 56.400 -0.091 0.000 0.799 9 E CB -1.111 28.558 29.700 -0.051 0.000 0.748 9 E HN 0.312 nan 8.360 nan 0.000 0.449 10 D N 0.200 120.470 120.400 -0.217 0.000 2.144 10 D HA -0.114 4.692 4.640 0.276 0.000 0.199 10 D C 2.044 178.027 176.300 -0.529 0.000 0.984 10 D CA 0.766 54.461 54.000 -0.508 0.000 0.834 10 D CB -0.194 40.441 40.800 -0.276 0.000 0.955 10 D HN 0.205 nan 8.370 nan 0.000 0.465 11 I N 0.846 121.261 120.570 -0.259 0.000 2.264 11 I HA -0.259 4.077 4.170 0.276 0.000 0.248 11 I C 2.408 178.412 176.117 -0.189 0.000 1.111 11 I CA 0.996 62.184 61.300 -0.187 0.000 1.382 11 I CB -0.102 37.836 38.000 -0.105 0.000 1.060 11 I HN -0.085 nan 8.210 nan 0.000 0.418 12 E N 1.620 121.712 120.200 -0.180 0.000 2.106 12 E HA -0.197 4.318 4.350 0.276 0.000 0.192 12 E C 2.018 178.518 176.600 -0.167 0.000 0.984 12 E CA 1.508 57.824 56.400 -0.140 0.000 0.806 12 E CB -0.030 29.605 29.700 -0.108 0.000 0.750 12 E HN 0.298 nan 8.360 nan 0.000 0.458 13 K N -0.519 119.715 120.400 -0.277 0.000 2.148 13 K HA -0.057 4.428 4.320 0.276 0.000 0.204 13 K C 1.978 178.449 176.600 -0.214 0.000 1.050 13 K CA 1.243 57.363 56.287 -0.278 0.000 0.942 13 K CB -0.085 32.111 32.500 -0.506 0.000 0.724 13 K HN 0.221 nan 8.250 nan 0.000 0.446 14 M N 0.472 119.903 119.600 -0.280 0.000 2.319 14 M HA -0.074 4.571 4.480 0.276 0.000 0.265 14 M C 1.846 178.112 176.300 -0.056 0.000 1.068 14 M CA 1.416 56.654 55.300 -0.102 0.000 1.118 14 M CB -0.564 31.981 32.600 -0.091 0.000 1.395 14 M HN 0.106 nan 8.290 nan 0.000 0.435 15 R N -0.640 119.811 120.500 -0.081 0.000 2.075 15 R HA -0.058 4.448 4.340 0.276 0.000 0.232 15 R C 2.248 178.528 176.300 -0.034 0.000 1.126 15 R CA 1.065 57.132 56.100 -0.055 0.000 0.963 15 R CB -0.493 29.770 30.300 -0.062 0.000 0.858 15 R HN 0.192 nan 8.270 nan 0.000 0.435 16 V N 1.161 121.051 119.914 -0.039 0.000 2.295 16 V HA -0.254 4.032 4.120 0.276 0.000 0.246 16 V C 2.469 178.561 176.094 -0.004 0.000 1.049 16 V CA 2.081 64.369 62.300 -0.020 0.000 1.024 16 V CB -0.686 31.123 31.823 -0.022 0.000 0.648 16 V HN 0.402 nan 8.190 nan 0.000 0.447 17 A N 0.280 123.103 122.820 0.005 0.000 1.930 17 A HA -0.050 4.435 4.320 0.276 0.000 0.217 17 A C 2.395 179.991 177.584 0.020 0.000 1.175 17 A CA 1.816 53.863 52.037 0.017 0.000 0.627 17 A CB -1.129 17.902 19.000 0.051 0.000 0.815 17 A HN 0.534 nan 8.150 nan 0.000 0.443 18 G N -0.599 108.214 108.800 0.022 0.000 2.408 18 G HA2 -0.236 3.890 3.960 0.276 0.000 0.217 18 G HA3 -0.236 3.890 3.960 0.276 0.000 0.217 18 G C 1.729 176.650 174.900 0.034 0.000 1.150 18 G CA 0.972 46.090 45.100 0.030 0.000 0.776 18 G HN 0.558 nan 8.290 nan 0.000 0.542 19 R N -0.039 120.473 120.500 0.021 0.000 2.081 19 R HA 0.061 4.567 4.340 0.276 0.000 0.235 19 R C 2.522 178.851 176.300 0.048 0.000 1.131 19 R CA 0.981 57.099 56.100 0.029 0.000 0.960 19 R CB -0.348 29.961 30.300 0.015 0.000 0.856 19 R HN 0.387 nan 8.270 nan 0.000 0.436 20 L N 0.289 121.533 121.223 0.036 0.000 2.017 20 L HA -0.145 4.360 4.340 0.276 0.000 0.208 20 L C 2.774 179.687 176.870 0.071 0.000 1.073 20 L CA 1.383 56.250 54.840 0.045 0.000 0.745 20 L CB -0.652 41.410 42.059 0.005 0.000 0.894 20 L HN 0.326 nan 8.230 nan 0.000 0.432 21 A N 0.112 122.963 122.820 0.053 0.000 1.908 21 A HA -0.213 4.273 4.320 0.276 0.000 0.218 21 A C 2.521 180.158 177.584 0.088 0.000 1.181 21 A CA 1.934 54.007 52.037 0.060 0.000 0.627 21 A CB -0.751 18.277 19.000 0.047 0.000 0.818 21 A HN 0.423 nan 8.150 nan 0.000 0.445 22 A N -0.245 122.631 122.820 0.094 0.000 1.930 22 A HA -0.150 4.336 4.320 0.276 0.000 0.217 22 A C 1.866 179.514 177.584 0.107 0.000 1.175 22 A CA 1.533 53.634 52.037 0.107 0.000 0.627 22 A CB -0.506 18.558 19.000 0.107 0.000 0.815 22 A HN 0.650 nan 8.150 nan 0.000 0.443 23 E N -0.246 120.023 120.200 0.115 0.000 2.268 23 E HA -0.072 4.444 4.350 0.276 0.000 0.195 23 E C 1.807 178.491 176.600 0.140 0.000 0.995 23 E CA 0.890 57.372 56.400 0.136 0.000 0.836 23 E CB -0.182 29.625 29.700 0.177 0.000 0.763 23 E HN 0.440 nan 8.360 nan 0.000 0.491 24 V N 1.379 121.389 119.914 0.160 0.000 2.358 24 V HA -0.232 4.053 4.120 0.276 0.000 0.246 24 V C 2.222 178.349 176.094 0.054 0.000 1.047 24 V CA 1.360 63.731 62.300 0.118 0.000 1.035 24 V CB -0.343 31.564 31.823 0.140 0.000 0.658 24 V HN 0.281 nan 8.190 nan 0.000 0.452 25 L N -0.358 120.931 121.223 0.110 0.000 2.093 25 L HA -0.154 4.351 4.340 0.276 0.000 0.208 25 L C 2.543 179.527 176.870 0.189 0.000 1.085 25 L CA 1.526 56.478 54.840 0.186 0.000 0.755 25 L CB -0.582 41.582 42.059 0.175 0.000 0.904 25 L HN 0.397 nan 8.230 nan 0.000 0.435 26 E N -0.361 119.904 120.200 0.109 0.000 2.152 26 E HA -0.223 4.293 4.350 0.276 0.000 0.192 26 E C 2.193 178.820 176.600 0.045 0.000 0.983 26 E CA 0.900 57.352 56.400 0.086 0.000 0.818 26 E CB -0.095 29.643 29.700 0.064 0.000 0.758 26 E HN 0.360 nan 8.360 nan 0.000 0.467 27 M N 0.901 120.477 119.600 -0.041 0.000 2.156 27 M HA -0.093 4.552 4.480 0.276 0.000 0.264 27 M C 2.110 178.406 176.300 -0.007 0.000 1.067 27 M CA 1.231 56.442 55.300 -0.149 0.000 1.131 27 M CB -0.164 32.087 32.600 -0.582 0.000 1.368 27 M HN 0.129 nan 8.290 nan 0.000 0.416 28 I N 1.365 121.940 120.570 0.007 0.000 2.676 28 I HA -0.174 4.162 4.170 0.276 0.000 0.259 28 I C 2.008 178.187 176.117 0.104 0.000 1.194 28 I CA 1.127 62.463 61.300 0.060 0.000 1.473 28 I CB -0.535 37.412 38.000 -0.088 0.000 1.096 28 I HN 0.377 nan 8.210 nan 0.000 0.443 29 E N 1.769 122.056 120.200 0.145 0.000 2.082 29 E HA -0.261 4.255 4.350 0.276 0.000 0.215 29 E C -0.572 176.062 176.600 0.056 0.000 1.048 29 E CA 2.659 59.176 56.400 0.195 0.000 0.869 29 E CB -1.713 28.127 29.700 0.234 0.000 0.773 29 E HN 0.303 nan 8.360 nan 0.000 0.466 30 P HA -0.122 nan 4.420 nan 0.000 0.223 30 P C 0.502 177.648 177.300 -0.257 0.000 1.144 30 P CA 1.290 64.281 63.100 -0.182 0.000 0.783 30 P CB -0.167 31.337 31.700 -0.326 0.000 0.771 31 Y N -1.955 118.292 120.300 -0.087 0.000 2.490 31 Y HA 0.041 4.757 4.550 0.276 0.000 0.285 31 Y C 1.130 176.954 175.900 -0.127 0.000 1.117 31 Y CA -0.047 57.992 58.100 -0.102 0.000 1.262 31 Y CB -0.417 37.973 38.460 -0.117 0.000 1.043 31 Y HN -0.355 nan 8.280 nan 0.000 0.553 32 V N 3.468 123.361 119.914 -0.035 0.000 2.324 32 V HA 0.043 4.328 4.120 0.276 0.000 0.244 32 V C -0.001 176.067 176.094 -0.044 0.000 1.144 32 V CA 0.115 62.340 62.300 -0.123 0.000 1.158 32 V CB -1.065 30.559 31.823 -0.331 0.000 1.254 32 V HN 0.094 nan 8.190 nan 0.000 0.492 33 K N 4.232 124.618 120.400 -0.024 0.000 2.443 33 K HA 0.558 5.044 4.320 0.276 0.000 0.251 33 K C -2.897 173.698 176.600 -0.008 0.000 0.972 33 K CA -2.411 53.869 56.287 -0.011 0.000 0.833 33 K CB 2.144 34.636 32.500 -0.012 0.000 1.317 33 K HN 0.057 nan 8.250 nan 0.000 0.441 34 P HA 0.021 nan 4.420 nan 0.000 0.266 34 P C 0.692 177.990 177.300 -0.003 0.000 1.195 34 P CA 1.087 64.186 63.100 -0.002 0.000 0.768 34 P CB 0.402 32.102 31.700 0.001 0.000 0.838 35 G N 1.005 109.803 108.800 -0.004 0.000 2.268 35 G HA2 -0.243 3.883 3.960 0.276 0.000 0.240 35 G HA3 -0.243 3.883 3.960 0.276 0.000 0.240 35 G C 0.238 175.136 174.900 -0.005 0.000 1.010 35 G CA 0.039 45.137 45.100 -0.003 0.000 0.618 35 G HN 0.674 nan 8.290 nan 0.000 0.516 36 V N 2.455 122.366 119.914 -0.006 0.000 2.775 36 V HA 0.616 4.902 4.120 0.276 0.000 0.299 36 V C 1.025 177.108 176.094 -0.020 0.000 1.062 36 V CA 0.632 62.928 62.300 -0.008 0.000 1.063 36 V CB 1.550 33.371 31.823 -0.003 0.000 0.994 36 V HN 1.339 nan 8.190 nan 0.000 0.483 37 S N 2.997 118.683 115.700 -0.024 0.000 2.585 37 S HA 0.246 4.882 4.470 0.276 0.000 0.277 37 S C 1.165 175.740 174.600 -0.042 0.000 1.241 37 S CA 0.111 58.294 58.200 -0.028 0.000 1.041 37 S CB 1.423 64.607 63.200 -0.026 0.000 0.987 37 S HN 1.082 nan 8.310 nan 0.000 0.512 38 T N -0.193 114.338 114.554 -0.039 0.000 2.915 38 T HA 0.040 4.555 4.350 0.276 0.000 0.269 38 T C 1.942 176.611 174.700 -0.052 0.000 1.071 38 T CA 1.053 63.124 62.100 -0.048 0.000 1.132 38 T CB -1.185 67.664 68.868 -0.031 0.000 0.878 38 T HN 0.827 nan 8.240 nan 0.000 0.479 39 G N 1.267 110.039 108.800 -0.046 0.000 2.418 39 G HA2 -0.224 3.901 3.960 0.276 0.000 0.217 39 G HA3 -0.224 3.901 3.960 0.276 0.000 0.217 39 G C 1.435 176.299 174.900 -0.061 0.000 1.158 39 G CA 0.916 45.986 45.100 -0.050 0.000 0.771 39 G HN 0.663 nan 8.290 nan 0.000 0.545 40 E N -0.057 120.105 120.200 -0.063 0.000 2.107 40 E HA 0.002 4.518 4.350 0.276 0.000 0.191 40 E C 2.510 179.037 176.600 -0.121 0.000 0.982 40 E CA 0.261 56.612 56.400 -0.081 0.000 0.809 40 E CB -0.196 29.463 29.700 -0.067 0.000 0.756 40 E HN 0.440 nan 8.360 nan 0.000 0.459 41 L N 0.839 121.990 121.223 -0.120 0.000 2.042 41 L HA -0.218 4.287 4.340 0.276 0.000 0.210 41 L C 2.384 179.170 176.870 -0.139 0.000 1.076 41 L CA 1.783 56.528 54.840 -0.158 0.000 0.749 41 L CB -0.507 41.466 42.059 -0.143 0.000 0.893 41 L HN 0.285 nan 8.230 nan 0.000 0.432 42 D N -0.020 120.324 120.400 -0.094 0.000 2.097 42 D HA -0.194 4.612 4.640 0.276 0.000 0.195 42 D C 2.308 178.565 176.300 -0.072 0.000 0.989 42 D CA 1.283 55.244 54.000 -0.066 0.000 0.827 42 D CB 0.105 40.876 40.800 -0.048 0.000 0.966 42 D HN 0.080 nan 8.370 nan 0.000 0.456 43 R N -0.179 120.272 120.500 -0.082 0.000 2.096 43 R HA -0.053 4.452 4.340 0.276 0.000 0.235 43 R C 2.518 178.761 176.300 -0.095 0.000 1.127 43 R CA 1.086 57.140 56.100 -0.077 0.000 0.968 43 R CB -0.311 29.945 30.300 -0.073 0.000 0.861 43 R HN 0.379 nan 8.270 nan 0.000 0.440 44 I N -0.027 120.450 120.570 -0.155 0.000 2.252 44 I HA -0.328 4.007 4.170 0.276 0.000 0.245 44 I C 2.349 178.391 176.117 -0.126 0.000 1.102 44 I CA 1.004 62.175 61.300 -0.216 0.000 1.385 44 I CB -0.298 37.428 38.000 -0.455 0.000 1.064 44 I HN 0.256 nan 8.210 nan 0.000 0.414 45 C N 0.254 119.493 119.300 -0.103 0.000 2.446 45 C HA -0.153 4.472 4.460 0.276 0.000 0.277 45 C C 2.692 177.701 174.990 0.031 0.000 1.275 45 C CA 1.001 60.008 59.018 -0.019 0.000 1.727 45 C CB -1.507 26.218 27.740 -0.026 0.000 2.010 45 C HN 0.570 nan 8.230 nan 0.000 0.486 46 N N 0.919 119.615 118.700 -0.006 0.000 2.084 46 N HA -0.161 4.745 4.740 0.276 0.000 0.190 46 N C 1.074 176.582 175.510 -0.005 0.000 1.030 46 N CA 1.629 54.675 53.050 -0.006 0.000 0.849 46 N CB -0.241 38.235 38.487 -0.019 0.000 1.012 46 N HN 0.427 nan 8.380 nan 0.000 0.423 47 D N -0.184 120.213 120.400 -0.005 0.000 2.123 47 D HA -0.166 4.639 4.640 0.276 0.000 0.196 47 D C 1.620 177.929 176.300 0.015 0.000 0.992 47 D CA 0.853 54.851 54.000 -0.004 0.000 0.833 47 D CB -0.528 40.267 40.800 -0.008 0.000 0.954 47 D HN 0.372 nan 8.370 nan 0.000 0.455 48 Y N 1.143 121.391 120.300 -0.087 0.000 2.114 48 Y HA -0.139 4.575 4.550 0.274 0.000 0.284 48 Y C 2.206 178.048 175.900 -0.097 0.000 1.143 48 Y CA 1.190 59.239 58.100 -0.086 0.000 1.135 48 Y CB -0.457 37.960 38.460 -0.071 0.000 0.980 48 Y HN -0.078 nan 8.280 nan 0.000 0.499 49 I N -1.206 119.341 120.570 -0.039 0.000 2.163 49 I HA -0.349 3.987 4.170 0.276 0.000 0.243 49 I C 2.162 178.175 176.117 -0.173 0.000 1.085 49 I CA 1.535 62.763 61.300 -0.120 0.000 1.347 49 I CB -0.580 37.401 38.000 -0.033 0.000 1.044 49 I HN 0.094 nan 8.210 nan 0.000 0.408 50 V N 0.856 120.697 119.914 -0.121 0.000 2.302 50 V HA -0.164 4.122 4.120 0.276 0.000 0.243 50 V C 1.990 177.996 176.094 -0.146 0.000 1.036 50 V CA 1.788 64.029 62.300 -0.099 0.000 1.020 50 V CB -0.695 31.100 31.823 -0.048 0.000 0.657 50 V HN 0.420 nan 8.190 nan 0.000 0.453 51 N N -0.395 118.206 118.700 -0.164 0.000 2.354 51 N HA -0.061 4.844 4.740 0.276 0.000 0.179 51 N C 1.722 176.984 175.510 -0.413 0.000 1.021 51 N CA 0.871 53.814 53.050 -0.178 0.000 0.887 51 N CB 0.094 38.532 38.487 -0.082 0.000 0.974 51 N HN 0.532 nan 8.380 nan 0.000 0.437 52 E N 0.790 120.673 120.200 -0.528 0.000 2.152 52 E HA 0.087 4.602 4.350 0.276 0.000 0.195 52 E C 1.554 177.665 176.600 -0.815 0.000 0.934 52 E CA 0.326 56.333 56.400 -0.656 0.000 0.869 52 E CB 0.024 29.311 29.700 -0.688 0.000 0.842 52 E HN 0.370 nan 8.360 nan 0.000 0.472 53 Q N 0.134 119.506 119.800 -0.714 0.000 2.389 53 Q HA -0.020 4.486 4.340 0.276 0.000 0.204 53 Q C -0.423 175.421 176.000 -0.260 0.000 0.944 53 Q CA 0.270 55.807 55.803 -0.443 0.000 0.908 53 Q CB 0.125 28.657 28.738 -0.345 0.000 1.002 53 Q HN 0.318 nan 8.270 nan 0.000 0.493 54 H N -1.267 117.718 119.070 -0.143 0.000 2.756 54 H HA -0.153 4.568 4.556 0.275 0.000 0.315 54 H C -0.294 174.983 175.328 -0.085 0.000 1.210 54 H CA 0.831 56.822 56.048 -0.095 0.000 1.150 54 H CB -1.776 27.940 29.762 -0.076 0.000 1.463 54 H HN 0.421 nan 8.280 nan 0.000 0.427 55 A N -0.538 122.259 122.820 -0.038 0.000 2.470 55 A HA 0.871 5.356 4.320 0.276 0.000 0.271 55 A C -0.288 177.260 177.584 -0.061 0.000 1.269 55 A CA -0.163 51.843 52.037 -0.051 0.000 0.828 55 A CB 2.109 21.064 19.000 -0.074 0.000 1.374 55 A HN 0.102 nan 8.150 nan 0.000 0.454 56 V N -0.078 119.788 119.914 -0.080 0.000 2.925 56 V HA 0.561 4.846 4.120 0.276 0.000 0.311 56 V C 0.198 176.235 176.094 -0.095 0.000 1.104 56 V CA -0.536 61.720 62.300 -0.074 0.000 0.954 56 V CB 1.977 33.761 31.823 -0.066 0.000 1.022 56 V HN 0.996 nan 8.190 nan 0.000 0.427 57 S N 2.385 118.047 115.700 -0.064 0.000 2.505 57 S HA 0.433 5.069 4.470 0.276 0.000 0.276 57 S C 1.152 175.706 174.600 -0.077 0.000 1.274 57 S CA 0.175 58.335 58.200 -0.067 0.000 1.053 57 S CB 1.266 64.457 63.200 -0.015 0.000 0.919 57 S HN 1.111 nan 8.310 nan 0.000 0.490 58 A N 4.028 126.745 122.820 -0.171 0.000 2.167 58 A HA 0.071 4.557 4.320 0.276 0.000 0.214 58 A C 1.994 179.568 177.584 -0.017 0.000 1.151 58 A CA 0.637 52.564 52.037 -0.183 0.000 0.735 58 A CB -0.832 17.863 19.000 -0.508 0.000 0.802 58 A HN 0.926 nan 8.150 nan 0.000 0.467 59 C N -1.346 117.973 119.300 0.031 0.000 2.492 59 C HA 0.184 4.809 4.460 0.276 0.000 0.279 59 C C 1.112 176.282 174.990 0.300 0.000 1.335 59 C CA -0.440 58.690 59.018 0.186 0.000 1.734 59 C CB -1.374 26.407 27.740 0.068 0.000 2.027 59 C HN 0.570 nan 8.230 nan 0.000 0.496 60 L N 1.947 123.289 121.223 0.198 0.000 2.654 60 L HA 0.384 4.889 4.340 0.276 0.000 0.271 60 L C 1.225 178.195 176.870 0.167 0.000 1.169 60 L CA 1.610 56.546 54.840 0.160 0.000 0.947 60 L CB -0.484 41.620 42.059 0.075 0.000 1.232 60 L HN 0.582 nan 8.230 nan 0.000 0.486 61 G N 3.340 112.244 108.800 0.173 0.000 2.217 61 G HA2 -0.363 3.763 3.960 0.276 0.000 0.246 61 G HA3 -0.363 3.763 3.960 0.276 0.000 0.246 61 G C 0.159 175.195 174.900 0.226 0.000 0.990 61 G CA 0.221 45.416 45.100 0.159 0.000 0.627 61 G HN 0.740 nan 8.290 nan 0.000 0.522 62 Y N 3.236 123.639 120.300 0.171 0.000 2.713 62 Y HA 0.362 5.062 4.550 0.251 0.000 0.341 62 Y C 1.438 177.512 175.900 0.291 0.000 1.167 62 Y CA 0.562 58.764 58.100 0.170 0.000 1.503 62 Y CB -0.482 38.136 38.460 0.263 0.000 1.199 62 Y HN 0.467 nan 8.280 nan 0.000 0.525 63 H N 3.507 122.505 119.070 -0.121 0.000 2.921 63 H HA -0.212 4.497 4.556 0.256 0.000 0.281 63 H C 1.421 176.907 175.328 0.264 0.000 1.165 63 H CA 1.193 57.214 56.048 -0.045 0.000 1.151 63 H CB -1.371 28.283 29.762 -0.179 0.000 1.311 63 H HN 1.141 nan 8.280 nan 0.000 0.361 64 G N -0.686 108.300 108.800 0.309 0.000 2.157 64 G HA2 -0.367 3.758 3.960 0.276 0.000 0.248 64 G HA3 -0.367 3.758 3.960 0.276 0.000 0.248 64 G C 0.052 175.148 174.900 0.327 0.000 0.979 64 G CA 0.251 45.544 45.100 0.321 0.000 0.650 64 G HN 0.604 nan 8.290 nan 0.000 0.529 65 Y N 2.700 123.062 120.300 0.103 0.000 2.721 65 Y HA 0.303 5.025 4.550 0.286 0.000 0.329 65 Y C -0.126 175.637 175.900 -0.229 0.000 1.211 65 Y CA -0.577 57.250 58.100 -0.456 0.000 1.512 65 Y CB 0.992 39.160 38.460 -0.485 0.000 1.249 65 Y HN 0.098 nan 8.280 nan 0.000 0.549 66 P HA -0.076 nan 4.420 nan 0.000 0.225 66 P C -0.354 176.678 177.300 -0.446 0.000 1.156 66 P CA 1.237 64.030 63.100 -0.511 0.000 0.787 66 P CB 0.602 32.039 31.700 -0.438 0.000 0.802 67 K N -0.950 119.052 120.400 -0.664 0.000 2.316 67 K HA 0.394 4.880 4.320 0.276 0.000 0.234 67 K C 1.272 177.911 176.600 0.064 0.000 1.054 67 K CA -0.729 55.418 56.287 -0.232 0.000 0.879 67 K CB 0.610 32.986 32.500 -0.206 0.000 1.252 67 K HN -0.265 nan 8.250 nan 0.000 0.471 68 S N -0.294 115.446 115.700 0.066 0.000 2.458 68 S HA 0.024 4.659 4.470 0.276 0.000 0.223 68 S C 0.848 175.509 174.600 0.101 0.000 1.019 68 S CA 0.033 58.281 58.200 0.080 0.000 0.937 68 S CB 0.105 63.318 63.200 0.023 0.000 0.788 68 S HN 0.478 nan 8.310 nan 0.000 0.511 69 V N -1.967 118.019 119.914 0.120 0.000 3.078 69 V HA 0.646 4.931 4.120 0.276 0.000 0.311 69 V C -0.858 175.315 176.094 0.131 0.000 1.138 69 V CA -1.453 60.898 62.300 0.085 0.000 1.007 69 V CB 1.174 33.020 31.823 0.039 0.000 1.045 69 V HN 0.076 nan 8.190 nan 0.000 0.432 70 C N 2.877 122.207 119.300 0.051 0.000 2.330 70 C HA 0.740 5.365 4.460 0.276 0.000 0.344 70 C C 0.090 175.117 174.990 0.062 0.000 1.273 70 C CA -0.285 58.771 59.018 0.064 0.000 1.879 70 C CB -0.401 27.320 27.740 -0.031 0.000 2.376 70 C HN 0.746 nan 8.230 nan 0.000 0.534 71 I N 3.115 123.728 120.570 0.072 0.000 2.439 71 I HA 0.290 4.626 4.170 0.276 0.000 0.285 71 I C -0.278 175.863 176.117 0.040 0.000 1.021 71 I CA 0.285 61.606 61.300 0.036 0.000 1.091 71 I CB 1.405 39.409 38.000 0.007 0.000 1.242 71 I HN 0.576 nan 8.210 nan 0.000 0.439 72 S N 7.008 122.724 115.700 0.026 0.000 2.478 72 S HA 0.664 5.299 4.470 0.276 0.000 0.312 72 S C -0.366 174.237 174.600 0.006 0.000 1.094 72 S CA -0.523 57.689 58.200 0.020 0.000 1.081 72 S CB 1.675 64.879 63.200 0.007 0.000 1.007 72 S HN 0.356 nan 8.310 nan 0.000 0.475 73 I N 3.182 123.756 120.570 0.007 0.000 2.441 73 I HA 0.354 4.689 4.170 0.276 0.000 0.295 73 I C 0.619 176.734 176.117 -0.003 0.000 0.994 73 I CA -0.715 60.586 61.300 0.002 0.000 1.144 73 I CB 1.292 39.294 38.000 0.004 0.000 1.314 73 I HN 0.591 nan 8.210 nan 0.000 0.445 74 N N 4.121 122.815 118.700 -0.009 0.000 1.691 74 N HA -0.314 4.591 4.740 0.276 0.000 0.146 74 N C 1.348 176.846 175.510 -0.020 0.000 0.436 74 N CA 2.338 55.379 53.050 -0.015 0.000 1.237 74 N CB -0.733 37.749 38.487 -0.007 0.000 1.356 74 N HN 0.818 nan 8.380 nan 0.000 0.422 75 E N 2.204 122.397 120.200 -0.011 0.000 2.347 75 E HA 0.011 4.527 4.350 0.276 0.000 0.196 75 E C 0.534 177.130 176.600 -0.006 0.000 1.008 75 E CA 0.473 56.867 56.400 -0.010 0.000 0.852 75 E CB -0.416 29.283 29.700 -0.002 0.000 0.783 75 E HN 0.400 nan 8.360 nan 0.000 0.505 76 V N 2.649 122.562 119.914 -0.001 0.000 2.479 76 V HA -0.051 4.235 4.120 0.276 0.000 0.281 76 V C 1.666 177.751 176.094 -0.016 0.000 1.031 76 V CA -0.073 62.229 62.300 0.004 0.000 1.038 76 V CB 1.284 33.119 31.823 0.019 0.000 0.981 76 V HN 0.002 nan 8.190 nan 0.000 0.478 77 V N 4.268 124.166 119.914 -0.026 0.000 2.407 77 V HA -0.037 4.248 4.120 0.276 0.000 0.245 77 V C 0.829 176.858 176.094 -0.108 0.000 1.041 77 V CA 1.556 63.823 62.300 -0.054 0.000 1.040 77 V CB -0.001 31.800 31.823 -0.037 0.000 0.671 77 V HN 1.100 nan 8.190 nan 0.000 0.455 78 C N -3.220 115.994 119.300 -0.143 0.000 3.231 78 C HA 0.501 5.127 4.460 0.276 0.000 0.343 78 C C 0.352 175.307 174.990 -0.058 0.000 1.349 78 C CA -0.543 58.358 59.018 -0.195 0.000 1.209 78 C CB 0.669 28.096 27.740 -0.522 0.000 1.475 78 C HN 0.689 nan 8.230 nan 0.000 0.460 79 H N -0.701 118.347 119.070 -0.038 0.000 2.958 79 H HA -0.145 4.571 4.556 0.267 0.000 0.274 79 H C 1.004 176.427 175.328 0.157 0.000 1.184 79 H CA 0.534 56.616 56.048 0.056 0.000 1.143 79 H CB -1.354 28.528 29.762 0.200 0.000 1.297 79 H HN 1.271 nan 8.280 nan 0.000 0.356 80 G N 0.873 109.795 108.800 0.204 0.000 2.414 80 G HA2 0.342 4.467 3.960 0.276 0.000 0.236 80 G HA3 0.342 4.467 3.960 0.276 0.000 0.236 80 G C 0.234 175.240 174.900 0.176 0.000 1.293 80 G CA -0.210 44.986 45.100 0.160 0.000 0.869 80 G HN 0.323 nan 8.290 nan 0.000 0.556 81 I N 3.327 123.969 120.570 0.121 0.000 2.321 81 I HA 0.197 4.532 4.170 0.276 0.000 0.291 81 I C -2.007 174.106 176.117 -0.007 0.000 0.998 81 I CA -1.968 59.349 61.300 0.029 0.000 1.227 81 I CB 2.137 40.097 38.000 -0.066 0.000 1.368 81 I HN 0.241 nan 8.210 nan 0.000 0.466 82 P HA -0.023 nan 4.420 nan 0.000 0.261 82 P C -1.091 176.180 177.300 -0.048 0.000 1.183 82 P CA 0.392 63.472 63.100 -0.032 0.000 0.761 82 P CB 0.358 32.034 31.700 -0.041 0.000 0.785 83 D N 1.747 122.127 120.400 -0.033 0.000 2.879 83 D HA 0.132 4.937 4.640 0.276 0.000 0.236 83 D C 0.224 176.508 176.300 -0.027 0.000 1.171 83 D CA -0.483 53.499 54.000 -0.030 0.000 0.868 83 D CB 1.055 41.846 40.800 -0.015 0.000 1.598 83 D HN 0.072 nan 8.370 nan 0.000 0.497 84 D N 2.233 122.616 120.400 -0.027 0.000 2.264 84 D HA -0.032 4.773 4.640 0.276 0.000 0.208 84 D C 1.342 177.632 176.300 -0.017 0.000 0.966 84 D CA 0.846 54.831 54.000 -0.024 0.000 0.864 84 D CB 0.180 40.966 40.800 -0.024 0.000 0.933 84 D HN 0.468 nan 8.370 nan 0.000 0.499 85 A N -0.016 122.796 122.820 -0.013 0.000 2.238 85 A HA 0.027 4.512 4.320 0.276 0.000 0.210 85 A C 1.147 178.727 177.584 -0.006 0.000 1.179 85 A CA 0.002 52.034 52.037 -0.008 0.000 0.827 85 A CB 0.124 19.121 19.000 -0.005 0.000 0.856 85 A HN -0.112 nan 8.150 nan 0.000 0.488 86 K N 1.203 121.598 120.400 -0.008 0.000 2.267 86 K HA 0.540 5.025 4.320 0.276 0.000 0.282 86 K C -1.002 175.592 176.600 -0.011 0.000 1.078 86 K CA -0.054 56.229 56.287 -0.006 0.000 0.903 86 K CB -0.119 32.379 32.500 -0.004 0.000 1.111 86 K HN 0.320 nan 8.250 nan 0.000 0.475 87 L N 5.590 126.808 121.223 -0.008 0.000 2.317 87 L HA 0.461 4.966 4.340 0.276 0.000 0.281 87 L C 0.027 176.891 176.870 -0.009 0.000 1.024 87 L CA -1.097 53.737 54.840 -0.010 0.000 0.810 87 L CB 1.132 43.187 42.059 -0.007 0.000 1.240 87 L HN 0.391 nan 8.230 nan 0.000 0.427 88 L N 3.193 124.408 121.223 -0.013 0.000 2.453 88 L HA 0.437 4.943 4.340 0.276 0.000 0.261 88 L C 0.082 176.948 176.870 -0.005 0.000 1.179 88 L CA -0.259 54.574 54.840 -0.012 0.000 0.813 88 L CB 0.870 42.917 42.059 -0.021 0.000 1.110 88 L HN 0.688 nan 8.230 nan 0.000 0.466 89 K N -0.614 119.786 120.400 -0.001 0.000 2.522 89 K HA 0.364 4.850 4.320 0.276 0.000 0.275 89 K C -1.463 175.141 176.600 0.006 0.000 1.006 89 K CA -1.022 55.266 56.287 0.002 0.000 0.890 89 K CB 1.396 33.898 32.500 0.003 0.000 1.475 89 K HN 0.291 nan 8.250 nan 0.000 0.441 90 D N 0.368 120.772 120.400 0.007 0.000 2.525 90 D HA 0.071 4.876 4.640 0.276 0.000 0.235 90 D C 1.033 177.340 176.300 0.012 0.000 1.137 90 D CA 2.653 56.659 54.000 0.011 0.000 0.868 90 D CB 0.847 41.653 40.800 0.009 0.000 1.180 90 D HN 0.892 nan 8.370 nan 0.000 0.465 91 G N 2.807 111.616 108.800 0.016 0.000 2.241 91 G HA2 -0.244 3.882 3.960 0.276 0.000 0.244 91 G HA3 -0.244 3.882 3.960 0.276 0.000 0.244 91 G C 0.212 175.122 174.900 0.016 0.000 0.998 91 G CA -0.061 45.049 45.100 0.016 0.000 0.621 91 G HN 0.534 nan 8.290 nan 0.000 0.519 92 D N 1.118 121.527 120.400 0.015 0.000 2.423 92 D HA 0.463 5.269 4.640 0.276 0.000 0.238 92 D C 1.135 177.449 176.300 0.023 0.000 1.142 92 D CA 0.630 54.639 54.000 0.014 0.000 0.884 92 D CB 0.730 41.537 40.800 0.011 0.000 1.199 92 D HN 0.821 nan 8.370 nan 0.000 0.438 93 I N -1.499 119.080 120.570 0.015 0.000 2.406 93 I HA 0.591 4.927 4.170 0.276 0.000 0.290 93 I C -0.896 175.232 176.117 0.019 0.000 0.999 93 I CA -0.899 60.412 61.300 0.019 0.000 1.124 93 I CB 1.749 39.745 38.000 -0.006 0.000 1.289 93 I HN -0.123 nan 8.210 nan 0.000 0.441 94 V N 5.305 125.251 119.914 0.053 0.000 2.638 94 V HA 0.427 4.712 4.120 0.276 0.000 0.306 94 V C -0.472 175.679 176.094 0.095 0.000 1.052 94 V CA -0.574 61.758 62.300 0.054 0.000 0.885 94 V CB 1.821 33.667 31.823 0.037 0.000 0.999 94 V HN 0.884 nan 8.190 nan 0.000 0.424 95 N N 4.400 123.121 118.700 0.034 0.000 2.400 95 N HA 0.553 5.458 4.740 0.276 0.000 0.288 95 N C -1.370 174.177 175.510 0.063 0.000 1.024 95 N CA -0.374 52.686 53.050 0.017 0.000 0.894 95 N CB 1.666 40.114 38.487 -0.065 0.000 1.173 95 N HN 0.669 nan 8.380 nan 0.000 0.487 96 I N 2.089 122.737 120.570 0.130 0.000 2.382 96 I HA 0.169 4.505 4.170 0.276 0.000 0.286 96 I C -0.605 175.563 176.117 0.084 0.000 1.002 96 I CA -0.800 60.561 61.300 0.101 0.000 1.135 96 I CB 1.699 39.768 38.000 0.115 0.000 1.288 96 I HN 0.377 nan 8.210 nan 0.000 0.448 97 D N 6.319 126.750 120.400 0.053 0.000 2.256 97 D HA 0.526 5.331 4.640 0.276 0.000 0.240 97 D C -1.045 175.285 176.300 0.049 0.000 1.062 97 D CA -0.199 53.832 54.000 0.052 0.000 0.832 97 D CB 2.067 42.901 40.800 0.057 0.000 1.135 97 D HN 0.094 nan 8.370 nan 0.000 0.484 98 V N 2.801 122.746 119.914 0.051 0.000 2.680 98 V HA 0.628 4.913 4.120 0.276 0.000 0.309 98 V C -0.065 176.027 176.094 -0.003 0.000 1.052 98 V CA -0.634 61.682 62.300 0.028 0.000 0.908 98 V CB 2.239 34.087 31.823 0.042 0.000 1.001 98 V HN 0.638 nan 8.190 nan 0.000 0.431 99 T N 3.360 117.866 114.554 -0.079 0.000 3.031 99 T HA 0.556 5.071 4.350 0.276 0.000 0.305 99 T C -0.638 173.935 174.700 -0.213 0.000 0.985 99 T CA -0.452 61.525 62.100 -0.204 0.000 1.008 99 T CB 1.520 70.057 68.868 -0.551 0.000 1.005 99 T HN 0.796 nan 8.240 nan 0.000 0.444 100 V N 1.561 121.377 119.914 -0.164 0.000 2.815 100 V HA 0.813 5.099 4.120 0.276 0.000 0.314 100 V C -0.718 175.229 176.094 -0.246 0.000 1.064 100 V CA -1.136 61.065 62.300 -0.165 0.000 0.952 100 V CB 1.709 33.478 31.823 -0.089 0.000 1.020 100 V HN 0.838 nan 8.190 nan 0.000 0.439 101 I N 2.479 122.876 120.570 -0.288 0.000 2.433 101 I HA 0.730 5.066 4.170 0.276 0.000 0.292 101 I C -0.492 175.512 176.117 -0.190 0.000 1.001 101 I CA -0.606 60.457 61.300 -0.395 0.000 1.119 101 I CB 1.956 39.639 38.000 -0.528 0.000 1.289 101 I HN 0.704 nan 8.210 nan 0.000 0.438 102 K N 4.554 124.887 120.400 -0.113 0.000 2.581 102 K HA 0.288 4.773 4.320 0.276 0.000 0.249 102 K C -0.531 176.089 176.600 0.033 0.000 0.966 102 K CA -0.320 55.947 56.287 -0.034 0.000 0.811 102 K CB 0.960 33.450 32.500 -0.017 0.000 1.223 102 K HN 0.527 nan 8.250 nan 0.000 0.438 103 D N 3.572 123.991 120.400 0.032 0.000 2.837 103 D HA -0.177 4.628 4.640 0.276 0.000 0.230 103 D C 0.687 177.079 176.300 0.154 0.000 1.152 103 D CA 2.655 56.704 54.000 0.081 0.000 0.736 103 D CB -1.077 39.778 40.800 0.091 0.000 1.084 103 D HN 1.068 nan 8.370 nan 0.000 0.429 104 G N -2.154 106.667 108.800 0.034 0.000 2.199 104 G HA2 -0.286 3.839 3.960 0.276 0.000 0.254 104 G HA3 -0.286 3.839 3.960 0.276 0.000 0.254 104 G C 0.269 175.008 174.900 -0.268 0.000 0.982 104 G CA 0.272 45.319 45.100 -0.090 0.000 0.632 104 G HN 0.451 nan 8.290 nan 0.000 0.529 105 F N 0.457 120.380 119.950 -0.046 0.000 2.507 105 F HA 0.762 5.454 4.527 0.276 0.000 0.327 105 F C 0.601 176.355 175.800 -0.076 0.000 1.068 105 F CA -1.021 56.992 58.000 0.022 0.000 0.965 105 F CB 1.454 40.475 39.000 0.035 0.000 1.192 105 F HN 0.038 nan 8.300 nan 0.000 0.476 106 H N -0.259 118.870 119.070 0.098 0.000 2.463 106 H HA 0.616 5.364 4.556 0.321 0.000 0.332 106 H C 0.127 175.465 175.328 0.015 0.000 1.127 106 H CA -1.022 55.014 56.048 -0.020 0.000 1.238 106 H CB 1.379 31.068 29.762 -0.122 0.000 1.478 106 H HN 0.731 nan 8.280 nan 0.000 0.499 107 G N 1.368 110.209 108.800 0.069 0.000 2.557 107 G HA2 0.373 4.498 3.960 0.276 0.000 0.310 107 G HA3 0.373 4.498 3.960 0.276 0.000 0.310 107 G C -1.227 173.690 174.900 0.029 0.000 1.328 107 G CA -0.462 44.670 45.100 0.054 0.000 0.945 107 G HN 0.567 nan 8.290 nan 0.000 0.494 108 D N 0.792 121.233 120.400 0.068 0.000 2.492 108 D HA 0.689 5.494 4.640 0.276 0.000 0.248 108 D C -0.564 175.802 176.300 0.111 0.000 1.101 108 D CA -0.137 53.916 54.000 0.089 0.000 0.840 108 D CB 2.123 43.032 40.800 0.182 0.000 1.209 108 D HN 0.336 nan 8.370 nan 0.000 0.524 109 T N 0.963 115.575 114.554 0.096 0.000 2.886 109 T HA 0.631 5.146 4.350 0.276 0.000 0.330 109 T C -1.655 173.073 174.700 0.047 0.000 1.488 109 T CA -0.420 61.728 62.100 0.080 0.000 1.054 109 T CB 0.893 69.827 68.868 0.109 0.000 1.348 109 T HN 0.401 nan 8.240 nan 0.000 0.489 110 S N 2.272 117.968 115.700 -0.007 0.000 2.607 110 S HA 0.915 5.551 4.470 0.276 0.000 0.273 110 S C -1.525 172.991 174.600 -0.140 0.000 1.148 110 S CA -0.860 57.320 58.200 -0.032 0.000 0.833 110 S CB 2.083 65.271 63.200 -0.021 0.000 1.130 110 S HN 1.130 nan 8.310 nan 0.000 0.470 111 K N 0.105 120.371 120.400 -0.223 0.000 2.555 111 K HA 0.629 5.115 4.320 0.276 0.000 0.279 111 K C -1.298 174.928 176.600 -0.623 0.000 0.986 111 K CA -1.102 54.864 56.287 -0.534 0.000 0.880 111 K CB 1.177 33.443 32.500 -0.389 0.000 1.474 111 K HN 0.469 nan 8.250 nan 0.000 0.433 112 M N 1.576 120.594 119.600 -0.969 0.000 2.367 112 M HA 0.450 5.095 4.480 0.276 0.000 0.339 112 M C -1.135 174.932 176.300 -0.389 0.000 1.177 112 M CA -0.443 54.551 55.300 -0.510 0.000 1.068 112 M CB 0.199 32.515 32.600 -0.474 0.000 1.602 112 M HN 0.600 nan 8.290 nan 0.000 0.457 113 F N 2.485 122.373 119.950 -0.103 0.000 2.540 113 F HA 0.536 5.227 4.527 0.274 0.000 0.317 113 F C -0.003 175.781 175.800 -0.027 0.000 1.104 113 F CA -0.805 57.171 58.000 -0.040 0.000 0.913 113 F CB 1.425 40.406 39.000 -0.031 0.000 1.170 113 F HN 0.272 nan 8.300 nan 0.000 0.450 114 I N 4.172 124.837 120.570 0.160 0.000 2.321 114 I HA 0.288 4.623 4.170 0.276 0.000 0.291 114 I C -0.263 175.913 176.117 0.099 0.000 0.998 114 I CA -0.707 60.651 61.300 0.096 0.000 1.227 114 I CB 1.216 39.253 38.000 0.063 0.000 1.368 114 I HN 0.181 nan 8.210 nan 0.000 0.466 115 V N 6.315 126.270 119.914 0.069 0.000 2.461 115 V HA 0.574 4.860 4.120 0.276 0.000 0.275 115 V C 1.127 177.241 176.094 0.033 0.000 1.047 115 V CA 0.257 62.586 62.300 0.047 0.000 0.955 115 V CB 0.511 32.349 31.823 0.026 0.000 0.988 115 V HN 1.103 nan 8.190 nan 0.000 0.471 116 G N 4.569 113.386 108.800 0.029 0.000 2.614 116 G HA2 -0.344 3.781 3.960 0.276 0.000 0.303 116 G HA3 -0.344 3.781 3.960 0.276 0.000 0.303 116 G C 0.289 175.202 174.900 0.022 0.000 1.270 116 G CA 0.646 45.758 45.100 0.021 0.000 0.988 116 G HN 0.952 nan 8.290 nan 0.000 0.551 117 K N 2.944 123.355 120.400 0.017 0.000 2.402 117 K HA 0.300 4.785 4.320 0.276 0.000 0.285 117 K C -1.673 174.939 176.600 0.020 0.000 1.054 117 K CA -0.769 55.528 56.287 0.017 0.000 1.001 117 K CB 0.616 33.124 32.500 0.013 0.000 0.946 117 K HN 0.353 nan 8.250 nan 0.000 0.473 118 P HA 0.054 nan 4.420 nan 0.000 0.276 118 P C -0.834 176.479 177.300 0.022 0.000 1.252 118 P CA -0.417 62.698 63.100 0.025 0.000 0.802 118 P CB 1.010 32.727 31.700 0.028 0.000 1.035 119 T N -1.651 112.916 114.554 0.022 0.000 2.859 119 T HA 0.310 4.826 4.350 0.276 0.000 0.281 119 T C 1.336 176.052 174.700 0.026 0.000 1.005 119 T CA -0.669 61.443 62.100 0.021 0.000 1.025 119 T CB 0.503 69.382 68.868 0.018 0.000 0.977 119 T HN 0.018 nan 8.240 nan 0.000 0.458 120 I N 1.935 122.521 120.570 0.028 0.000 2.208 120 I HA -0.073 4.263 4.170 0.276 0.000 0.245 120 I C 2.414 178.559 176.117 0.045 0.000 1.097 120 I CA 1.320 62.640 61.300 0.034 0.000 1.363 120 I CB -0.766 37.253 38.000 0.031 0.000 1.051 120 I HN 0.706 nan 8.210 nan 0.000 0.413 121 M N 0.443 120.070 119.600 0.045 0.000 2.175 121 M HA -0.034 4.611 4.480 0.276 0.000 0.264 121 M C 2.176 178.499 176.300 0.038 0.000 1.063 121 M CA 1.872 57.207 55.300 0.060 0.000 1.119 121 M CB -1.246 31.385 32.600 0.051 0.000 1.377 121 M HN 0.214 nan 8.290 nan 0.000 0.415 122 G N -0.719 108.093 108.800 0.020 0.000 2.421 122 G HA2 -0.197 3.928 3.960 0.276 0.000 0.216 122 G HA3 -0.197 3.928 3.960 0.276 0.000 0.216 122 G C 1.449 176.360 174.900 0.018 0.000 1.171 122 G CA 0.839 45.941 45.100 0.005 0.000 0.775 122 G HN 0.577 nan 8.290 nan 0.000 0.543 123 E N -0.138 120.083 120.200 0.034 0.000 2.077 123 E HA -0.134 4.382 4.350 0.276 0.000 0.193 123 E C 2.508 179.143 176.600 0.059 0.000 0.989 123 E CA 0.718 57.144 56.400 0.043 0.000 0.800 123 E CB -0.117 29.606 29.700 0.040 0.000 0.746 123 E HN 0.384 nan 8.360 nan 0.000 0.452 124 R N 0.819 121.366 120.500 0.078 0.000 2.073 124 R HA -0.169 4.337 4.340 0.276 0.000 0.234 124 R C 2.469 178.869 176.300 0.167 0.000 1.134 124 R CA 1.041 57.220 56.100 0.131 0.000 0.952 124 R CB -0.268 30.135 30.300 0.172 0.000 0.850 124 R HN 0.128 nan 8.270 nan 0.000 0.433 125 L N 0.740 121.997 121.223 0.058 0.000 2.012 125 L HA -0.210 4.295 4.340 0.276 0.000 0.210 125 L C 2.186 179.040 176.870 -0.026 0.000 1.073 125 L CA 1.801 56.541 54.840 -0.167 0.000 0.748 125 L CB -0.715 41.141 42.059 -0.338 0.000 0.891 125 L HN 0.321 nan 8.230 nan 0.000 0.431 126 C N -0.576 118.747 119.300 0.038 0.000 2.429 126 C HA -0.124 4.501 4.460 0.276 0.000 0.277 126 C C 2.873 177.940 174.990 0.128 0.000 1.262 126 C CA 1.042 60.153 59.018 0.155 0.000 1.733 126 C CB -1.080 26.750 27.740 0.150 0.000 2.010 126 C HN 0.605 nan 8.230 nan 0.000 0.483 127 R N 0.863 121.400 120.500 0.062 0.000 2.083 127 R HA -0.118 4.388 4.340 0.276 0.000 0.237 127 R C 2.004 178.315 176.300 0.018 0.000 1.137 127 R CA 1.719 57.816 56.100 -0.005 0.000 0.951 127 R CB -0.256 30.063 30.300 0.031 0.000 0.851 127 R HN 0.327 nan 8.270 nan 0.000 0.434 128 I N 0.871 121.532 120.570 0.152 0.000 2.286 128 I HA -0.210 4.125 4.170 0.276 0.000 0.248 128 I C 2.086 178.362 176.117 0.266 0.000 1.115 128 I CA 1.536 63.010 61.300 0.289 0.000 1.392 128 I CB -1.390 36.846 38.000 0.393 0.000 1.065 128 I HN 0.274 nan 8.210 nan 0.000 0.418 129 T N 0.197 114.839 114.554 0.146 0.000 2.737 129 T HA -0.236 4.279 4.350 0.276 0.000 0.265 129 T C 1.865 176.519 174.700 -0.077 0.000 1.038 129 T CA 1.450 63.618 62.100 0.113 0.000 1.144 129 T CB -0.197 68.779 68.868 0.180 0.000 0.866 129 T HN 0.393 nan 8.240 nan 0.000 0.434 130 Q N 0.333 119.873 119.800 -0.434 0.000 2.119 130 Q HA -0.145 4.360 4.340 0.276 0.000 0.201 130 Q C 2.090 177.683 176.000 -0.679 0.000 0.972 130 Q CA 1.072 56.293 55.803 -0.970 0.000 0.847 130 Q CB 0.066 27.880 28.738 -1.539 0.000 0.903 130 Q HN 0.347 nan 8.270 nan 0.000 0.433 131 E N 0.243 120.208 120.200 -0.392 0.000 2.150 131 E HA -0.135 4.381 4.350 0.276 0.000 0.193 131 E C 2.101 178.516 176.600 -0.309 0.000 0.985 131 E CA 1.330 57.556 56.400 -0.290 0.000 0.814 131 E CB -0.150 29.507 29.700 -0.071 0.000 0.752 131 E HN 0.468 nan 8.360 nan 0.000 0.466 132 S N 0.770 116.385 115.700 -0.141 0.000 2.402 132 S HA -0.121 4.515 4.470 0.276 0.000 0.229 132 S C 2.041 176.617 174.600 -0.040 0.000 1.021 132 S CA 0.848 58.992 58.200 -0.093 0.000 0.974 132 S CB -0.287 63.033 63.200 0.201 0.000 0.800 132 S HN 0.192 nan 8.310 nan 0.000 0.484 133 L N 0.456 121.663 121.223 -0.027 0.000 2.044 133 L HA 0.112 4.617 4.340 0.276 0.000 0.205 133 L C 2.237 179.222 176.870 0.192 0.000 1.075 133 L CA 1.688 56.575 54.840 0.079 0.000 0.747 133 L CB -1.246 40.856 42.059 0.071 0.000 0.903 133 L HN 0.202 nan 8.230 nan 0.000 0.435 134 Y N 0.378 120.628 120.300 -0.084 0.000 2.165 134 Y HA -0.192 4.522 4.550 0.273 0.000 0.286 134 Y C 2.470 178.316 175.900 -0.090 0.000 1.155 134 Y CA 1.553 59.606 58.100 -0.079 0.000 1.164 134 Y CB -1.317 37.077 38.460 -0.109 0.000 0.978 134 Y HN 0.406 nan 8.280 nan 0.000 0.513 135 L N -0.848 120.377 121.223 0.004 0.000 2.131 135 L HA 0.021 4.526 4.340 0.276 0.000 0.210 135 L C 2.281 179.151 176.870 -0.000 0.000 1.092 135 L CA 2.027 56.825 54.840 -0.069 0.000 0.759 135 L CB -1.430 40.480 42.059 -0.247 0.000 0.903 135 L HN -0.023 nan 8.230 nan 0.000 0.435 136 A N 0.487 123.329 122.820 0.037 0.000 1.898 136 A HA -0.018 4.467 4.320 0.276 0.000 0.216 136 A C 2.305 179.947 177.584 0.095 0.000 1.181 136 A CA 1.836 53.924 52.037 0.085 0.000 0.620 136 A CB -0.968 18.113 19.000 0.135 0.000 0.819 136 A HN 0.512 nan 8.150 nan 0.000 0.442 137 L N -0.924 120.351 121.223 0.088 0.000 2.079 137 L HA -0.179 4.326 4.340 0.276 0.000 0.210 137 L C 2.683 179.581 176.870 0.047 0.000 1.081 137 L CA 1.261 56.132 54.840 0.052 0.000 0.752 137 L CB -0.452 41.608 42.059 0.001 0.000 0.896 137 L HN 0.348 nan 8.230 nan 0.000 0.433 138 R N -0.499 120.027 120.500 0.043 0.000 2.285 138 R HA -0.049 4.456 4.340 0.276 0.000 0.213 138 R C 1.999 178.406 176.300 0.178 0.000 1.068 138 R CA 0.905 57.053 56.100 0.081 0.000 1.004 138 R CB -0.114 30.203 30.300 0.029 0.000 0.873 138 R HN 0.436 nan 8.270 nan 0.000 0.467 139 M N -0.028 119.633 119.600 0.102 0.000 2.501 139 M HA 0.050 4.696 4.480 0.276 0.000 0.261 139 M C 0.308 176.604 176.300 -0.007 0.000 1.129 139 M CA 0.256 55.585 55.300 0.048 0.000 1.126 139 M CB 0.701 33.326 32.600 0.042 0.000 1.359 139 M HN -0.211 nan 8.290 nan 0.000 0.471 140 V N 4.056 124.003 119.914 0.055 0.000 2.493 140 V HA 0.029 4.315 4.120 0.276 0.000 0.292 140 V C 0.036 176.119 176.094 -0.019 0.000 1.016 140 V CA 0.494 62.829 62.300 0.059 0.000 1.097 140 V CB -0.932 30.953 31.823 0.103 0.000 0.947 140 V HN 0.421 nan 8.190 nan 0.000 0.479 141 K N 4.539 124.910 120.400 -0.050 0.000 2.660 141 K HA 0.493 4.979 4.320 0.276 0.000 0.285 141 K C -3.423 173.151 176.600 -0.043 0.000 0.997 141 K CA -1.906 54.330 56.287 -0.086 0.000 0.861 141 K CB 1.477 33.802 32.500 -0.291 0.000 1.469 141 K HN 0.189 nan 8.250 nan 0.000 0.395 142 P HA 0.019 nan 4.420 nan 0.000 0.264 142 P C 0.650 177.936 177.300 -0.024 0.000 1.183 142 P CA 1.895 64.991 63.100 -0.007 0.000 0.763 142 P CB 0.614 32.313 31.700 -0.002 0.000 0.807 143 G N 2.080 110.871 108.800 -0.015 0.000 2.284 143 G HA2 -0.270 3.856 3.960 0.276 0.000 0.230 143 G HA3 -0.270 3.856 3.960 0.276 0.000 0.230 143 G C 0.178 175.062 174.900 -0.027 0.000 1.021 143 G CA -0.099 44.989 45.100 -0.021 0.000 0.619 143 G HN 0.597 nan 8.290 nan 0.000 0.510 144 I N 1.969 122.520 120.570 -0.033 0.000 2.638 144 I HA 0.463 4.798 4.170 0.276 0.000 0.286 144 I C 0.364 176.464 176.117 -0.029 0.000 1.088 144 I CA -1.028 60.252 61.300 -0.033 0.000 1.397 144 I CB 0.873 38.849 38.000 -0.040 0.000 1.414 144 I HN 0.232 nan 8.210 nan 0.000 0.566 145 N N 5.924 124.604 118.700 -0.032 0.000 2.479 145 N HA 0.177 5.082 4.740 0.276 0.000 0.285 145 N C 0.822 176.298 175.510 -0.056 0.000 1.075 145 N CA -0.262 52.761 53.050 -0.045 0.000 0.967 145 N CB 1.311 39.775 38.487 -0.039 0.000 1.137 145 N HN 0.708 nan 8.380 nan 0.000 0.472 146 L N 2.679 123.847 121.223 -0.093 0.000 2.187 146 L HA -0.140 4.366 4.340 0.276 0.000 0.213 146 L C 2.519 179.332 176.870 -0.096 0.000 1.100 146 L CA 0.979 55.747 54.840 -0.121 0.000 0.765 146 L CB -0.192 41.743 42.059 -0.208 0.000 0.904 146 L HN 0.607 nan 8.230 nan 0.000 0.437 147 R N 0.533 120.983 120.500 -0.084 0.000 2.096 147 R HA -0.191 4.314 4.340 0.276 0.000 0.235 147 R C 2.042 178.320 176.300 -0.035 0.000 1.127 147 R CA 1.555 57.612 56.100 -0.072 0.000 0.968 147 R CB -0.048 30.217 30.300 -0.057 0.000 0.861 147 R HN 0.435 nan 8.270 nan 0.000 0.440 148 E N 0.199 120.385 120.200 -0.022 0.000 2.118 148 E HA -0.206 4.309 4.350 0.276 0.000 0.195 148 E C 2.017 178.627 176.600 0.017 0.000 0.992 148 E CA 1.510 57.910 56.400 0.000 0.000 0.804 148 E CB -0.103 29.596 29.700 -0.002 0.000 0.741 148 E HN 0.457 nan 8.360 nan 0.000 0.458 149 I N 0.704 121.282 120.570 0.013 0.000 2.286 149 I HA -0.128 4.208 4.170 0.276 0.000 0.245 149 I C 2.577 178.731 176.117 0.061 0.000 1.104 149 I CA 0.995 62.321 61.300 0.044 0.000 1.397 149 I CB -0.541 37.493 38.000 0.056 0.000 1.072 149 I HN 0.143 nan 8.210 nan 0.000 0.417 150 G N 0.753 109.564 108.800 0.018 0.000 2.418 150 G HA2 -0.229 3.896 3.960 0.276 0.000 0.217 150 G HA3 -0.229 3.896 3.960 0.276 0.000 0.217 150 G C 1.877 176.825 174.900 0.080 0.000 1.158 150 G CA 0.836 45.949 45.100 0.022 0.000 0.771 150 G HN 0.474 nan 8.290 nan 0.000 0.545 151 A N 1.083 123.938 122.820 0.058 0.000 1.933 151 A HA 0.293 4.778 4.320 0.276 0.000 0.218 151 A C 2.790 180.438 177.584 0.106 0.000 1.175 151 A CA 2.188 54.276 52.037 0.084 0.000 0.628 151 A CB -0.691 18.343 19.000 0.056 0.000 0.814 151 A HN 0.746 nan 8.150 nan 0.000 0.444 152 A N -0.056 122.822 122.820 0.096 0.000 1.898 152 A HA -0.037 4.449 4.320 0.276 0.000 0.216 152 A C 2.110 179.786 177.584 0.153 0.000 1.181 152 A CA 1.406 53.508 52.037 0.108 0.000 0.620 152 A CB -0.566 18.479 19.000 0.075 0.000 0.819 152 A HN 0.485 nan 8.150 nan 0.000 0.442 153 I N -0.492 120.174 120.570 0.160 0.000 2.179 153 I HA -0.328 4.007 4.170 0.276 0.000 0.242 153 I C 2.847 179.117 176.117 0.255 0.000 1.088 153 I CA 1.950 63.374 61.300 0.207 0.000 1.357 153 I CB -0.373 37.760 38.000 0.222 0.000 1.051 153 I HN 0.570 nan 8.210 nan 0.000 0.409 154 Q N 1.576 121.511 119.800 0.226 0.000 2.050 154 Q HA -0.288 4.217 4.340 0.276 0.000 0.202 154 Q C 2.271 178.375 176.000 0.173 0.000 0.980 154 Q CA 1.909 57.838 55.803 0.210 0.000 0.840 154 Q CB -0.086 28.779 28.738 0.213 0.000 0.898 154 Q HN 0.344 nan 8.270 nan 0.000 0.424 155 K N -0.456 120.042 120.400 0.163 0.000 2.032 155 K HA -0.210 4.276 4.320 0.276 0.000 0.209 155 K C 1.937 178.625 176.600 0.146 0.000 1.048 155 K CA 1.572 57.937 56.287 0.131 0.000 0.927 155 K CB -0.371 32.203 32.500 0.123 0.000 0.712 155 K HN 0.260 nan 8.250 nan 0.000 0.441 156 F N 1.146 121.128 119.950 0.053 0.000 2.051 156 F HA -0.226 4.466 4.527 0.275 0.000 0.296 156 F C 1.915 177.740 175.800 0.041 0.000 1.122 156 F CA 1.492 59.518 58.000 0.042 0.000 1.201 156 F CB -0.541 38.492 39.000 0.054 0.000 0.978 156 F HN -0.189 nan 8.300 nan 0.000 0.472 157 V N 0.819 120.822 119.914 0.148 0.000 2.287 157 V HA -0.319 3.966 4.120 0.276 0.000 0.248 157 V C 2.276 178.355 176.094 -0.024 0.000 1.053 157 V CA 2.435 64.782 62.300 0.077 0.000 1.027 157 V CB -0.772 31.189 31.823 0.230 0.000 0.646 157 V HN 0.392 nan 8.190 nan 0.000 0.447 158 E N 0.230 120.437 120.200 0.012 0.000 2.150 158 E HA -0.160 4.356 4.350 0.276 0.000 0.193 158 E C 2.265 178.801 176.600 -0.108 0.000 0.985 158 E CA 1.140 57.529 56.400 -0.018 0.000 0.814 158 E CB -0.309 29.403 29.700 0.020 0.000 0.752 158 E HN 0.614 nan 8.360 nan 0.000 0.466 159 A N 1.573 124.305 122.820 -0.147 0.000 2.019 159 A HA -0.165 4.321 4.320 0.276 0.000 0.219 159 A C 1.795 179.204 177.584 -0.292 0.000 1.164 159 A CA 1.059 52.985 52.037 -0.185 0.000 0.644 159 A CB -0.081 18.816 19.000 -0.171 0.000 0.805 159 A HN 0.023 nan 8.150 nan 0.000 0.449 160 E N -1.144 118.793 120.200 -0.438 0.000 2.489 160 E HA 0.177 4.692 4.350 0.276 0.000 0.193 160 E C 1.205 177.350 176.600 -0.758 0.000 1.057 160 E CA 0.627 56.642 56.400 -0.641 0.000 0.866 160 E CB -0.220 28.965 29.700 -0.858 0.000 0.916 160 E HN 0.775 nan 8.360 nan 0.000 0.500 161 G N 0.912 109.449 108.800 -0.438 0.000 2.143 161 G HA2 -0.261 3.864 3.960 0.276 0.000 0.249 161 G HA3 -0.261 3.864 3.960 0.276 0.000 0.249 161 G C 0.039 174.873 174.900 -0.109 0.000 0.981 161 G CA 0.140 45.075 45.100 -0.275 0.000 0.665 161 G HN 0.128 nan 8.290 nan 0.000 0.528 162 F N 1.012 120.935 119.950 -0.045 0.000 2.535 162 F HA 0.864 5.556 4.527 0.276 0.000 0.367 162 F C 0.918 176.714 175.800 -0.008 0.000 1.096 162 F CA -1.361 56.626 58.000 -0.022 0.000 1.088 162 F CB 1.396 40.385 39.000 -0.018 0.000 1.387 162 F HN 0.433 nan 8.300 nan 0.000 0.494 163 S N -0.714 115.124 115.700 0.229 0.000 2.595 163 S HA 0.814 5.450 4.470 0.276 0.000 0.281 163 S C -1.522 173.145 174.600 0.111 0.000 1.117 163 S CA -0.812 57.463 58.200 0.125 0.000 0.873 163 S CB 1.543 64.788 63.200 0.074 0.000 1.108 163 S HN 0.320 nan 8.310 nan 0.000 0.477 164 V N 2.012 121.984 119.914 0.097 0.000 2.427 164 V HA 0.408 4.693 4.120 0.276 0.000 0.286 164 V C -0.055 176.082 176.094 0.072 0.000 1.034 164 V CA -0.794 61.577 62.300 0.119 0.000 0.893 164 V CB 1.579 33.518 31.823 0.193 0.000 0.982 164 V HN 0.824 nan 8.190 nan 0.000 0.452 165 V N 6.843 126.822 119.914 0.108 0.000 2.521 165 V HA 0.170 4.456 4.120 0.276 0.000 0.286 165 V C 1.355 177.515 176.094 0.109 0.000 1.034 165 V CA -0.215 62.145 62.300 0.099 0.000 1.045 165 V CB 0.855 32.774 31.823 0.159 0.000 0.974 165 V HN 0.826 nan 8.190 nan 0.000 0.480 166 R N 3.140 123.620 120.500 -0.033 0.000 2.210 166 R HA 0.047 4.553 4.340 0.276 0.000 0.203 166 R C 1.622 177.937 176.300 0.024 0.000 1.010 166 R CA 0.304 56.338 56.100 -0.110 0.000 1.008 166 R CB -0.109 29.961 30.300 -0.383 0.000 0.923 166 R HN 0.676 nan 8.270 nan 0.000 0.469 167 E N -0.109 120.048 120.200 -0.071 0.000 2.268 167 E HA -0.046 4.470 4.350 0.276 0.000 0.195 167 E C -0.275 175.991 176.600 -0.557 0.000 0.995 167 E CA 0.963 57.167 56.400 -0.328 0.000 0.836 167 E CB -0.046 29.362 29.700 -0.487 0.000 0.763 167 E HN 0.281 nan 8.360 nan 0.000 0.491 168 Y N -1.437 118.929 120.300 0.110 0.000 2.570 168 Y HA 0.504 5.209 4.550 0.258 0.000 0.345 168 Y C 0.063 176.086 175.900 0.205 0.000 1.014 168 Y CA -1.414 56.765 58.100 0.131 0.000 1.063 168 Y CB 1.598 40.124 38.460 0.109 0.000 1.272 168 Y HN -0.026 nan 8.280 nan 0.000 0.477 169 C N -1.118 118.387 119.300 0.341 0.000 3.323 169 C HA 0.964 5.590 4.460 0.276 0.000 0.324 169 C C 0.498 175.663 174.990 0.292 0.000 1.428 169 C CA -0.817 58.312 59.018 0.186 0.000 1.368 169 C CB 1.091 28.826 27.740 -0.009 0.000 1.731 169 C HN 1.126 nan 8.230 nan 0.000 0.455 170 G N -0.147 108.724 108.800 0.119 0.000 2.653 170 G HA2 0.621 4.746 3.960 0.276 0.000 0.265 170 G HA3 0.621 4.746 3.960 0.276 0.000 0.265 170 G C -0.747 174.286 174.900 0.223 0.000 1.237 170 G CA 0.242 45.481 45.100 0.232 0.000 0.946 170 G HN 1.591 nan 8.290 nan 0.000 0.522 171 H N -3.725 115.479 119.070 0.223 0.000 3.037 171 H HA 0.570 5.302 4.556 0.294 0.000 0.336 171 H C 0.144 175.610 175.328 0.229 0.000 1.323 171 H CA -0.655 55.505 56.048 0.187 0.000 1.159 171 H CB 0.495 30.402 29.762 0.241 0.000 1.882 171 H HN 0.824 nan 8.280 nan 0.000 0.535 172 G N 0.481 109.440 108.800 0.265 0.000 2.614 172 G HA2 0.418 4.543 3.960 0.276 0.000 0.239 172 G HA3 0.418 4.543 3.960 0.276 0.000 0.239 172 G C -0.627 174.452 174.900 0.297 0.000 1.240 172 G CA -0.157 45.097 45.100 0.258 0.000 0.842 172 G HN 0.873 nan 8.290 nan 0.000 0.584 173 I N 0.010 120.716 120.570 0.226 0.000 2.842 173 I HA 0.660 4.996 4.170 0.276 0.000 0.297 173 I C 0.350 176.573 176.117 0.177 0.000 1.380 173 I CA 0.026 61.443 61.300 0.194 0.000 1.018 173 I CB 1.917 40.033 38.000 0.193 0.000 1.311 173 I HN 0.928 nan 8.210 nan 0.000 0.439 174 G N 4.970 113.859 108.800 0.147 0.000 2.667 174 G HA2 0.115 4.241 3.960 0.276 0.000 0.081 174 G HA3 0.115 4.241 3.960 0.276 0.000 0.081 174 G C 0.169 175.085 174.900 0.028 0.000 1.105 174 G CA -0.407 44.846 45.100 0.256 0.000 1.326 174 G HN 0.513 nan 8.290 nan 0.000 0.603 175 R N 0.607 120.951 120.500 -0.261 0.000 2.280 175 R HA 0.203 4.708 4.340 0.276 0.000 0.207 175 R C 1.127 177.386 176.300 -0.068 0.000 1.043 175 R CA 0.783 56.657 56.100 -0.377 0.000 1.006 175 R CB 0.035 30.086 30.300 -0.416 0.000 0.885 175 R HN 0.389 nan 8.270 nan 0.000 0.467 176 G N -1.044 107.676 108.800 -0.134 0.000 2.420 176 G HA2 0.198 4.323 3.960 0.276 0.000 0.331 176 G HA3 0.198 4.323 3.960 0.276 0.000 0.331 176 G C -0.198 174.392 174.900 -0.517 0.000 1.168 176 G CA -0.668 44.311 45.100 -0.202 0.000 0.936 176 G HN -0.058 nan 8.290 nan 0.000 0.479 177 F N 1.180 120.613 119.950 -0.861 0.000 2.046 177 F HA 0.007 4.720 4.527 0.310 0.000 0.297 177 F C 0.863 176.230 175.800 -0.723 0.000 1.123 177 F CA 0.925 58.371 58.000 -0.923 0.000 1.199 177 F CB -0.385 38.196 39.000 -0.698 0.000 0.972 177 F HN 0.430 nan 8.300 nan 0.000 0.474 178 H N -0.058 118.964 119.070 -0.080 0.000 2.539 178 H HA 0.505 5.065 4.556 0.006 0.000 0.332 178 H C -0.609 174.738 175.328 0.030 0.000 1.031 178 H CA -0.709 55.261 56.048 -0.130 0.000 1.206 178 H CB 1.051 30.607 29.762 -0.343 0.000 1.446 178 H HN 0.162 nan 8.280 nan 0.000 0.496 179 E N 1.407 121.735 120.200 0.214 0.000 2.423 179 E HA 0.262 4.778 4.350 0.276 0.000 0.269 179 E C -0.437 176.255 176.600 0.153 0.000 0.948 179 E CA -1.264 55.227 56.400 0.151 0.000 0.802 179 E CB 1.819 31.595 29.700 0.126 0.000 1.339 179 E HN 0.434 nan 8.360 nan 0.000 0.445 180 E N 2.182 122.442 120.200 0.100 0.000 2.404 180 E HA 0.168 4.683 4.350 0.276 0.000 0.261 180 E C -2.040 174.600 176.600 0.066 0.000 1.074 180 E CA -1.381 55.059 56.400 0.067 0.000 0.917 180 E CB 0.309 30.032 29.700 0.038 0.000 0.965 180 E HN 0.274 nan 8.360 nan 0.000 0.433 181 P HA 0.205 nan 4.420 nan 0.000 0.289 181 P C -0.855 176.429 177.300 -0.026 0.000 1.300 181 P CA -0.637 62.441 63.100 -0.037 0.000 0.828 181 P CB 1.037 32.667 31.700 -0.116 0.000 1.235 182 Q N -0.443 119.329 119.800 -0.046 0.000 2.259 182 Q HA 0.389 4.894 4.340 0.276 0.000 0.249 182 Q C -0.610 175.311 176.000 -0.131 0.000 0.914 182 Q CA -0.627 55.154 55.803 -0.036 0.000 0.904 182 Q CB 1.126 29.837 28.738 -0.046 0.000 1.213 182 Q HN 0.156 nan 8.270 nan 0.000 0.428 183 V N 4.345 124.176 119.914 -0.138 0.000 2.250 183 V HA 0.135 4.420 4.120 0.276 0.000 0.268 183 V C -0.490 175.356 176.094 -0.414 0.000 1.043 183 V CA -0.545 61.607 62.300 -0.247 0.000 0.814 183 V CB 0.314 32.038 31.823 -0.164 0.000 1.072 183 V HN 0.591 nan 8.190 nan 0.000 0.451 184 L N 3.335 124.315 121.223 -0.405 0.000 2.456 184 L HA 0.250 4.755 4.340 0.276 0.000 0.272 184 L C 1.011 177.580 176.870 -0.502 0.000 1.189 184 L CA 0.662 55.177 54.840 -0.541 0.000 0.846 184 L CB -0.069 41.549 42.059 -0.734 0.000 1.111 184 L HN 0.559 nan 8.230 nan 0.000 0.475 185 H N 2.747 121.806 119.070 -0.018 0.000 2.568 185 H HA 0.290 5.012 4.556 0.278 0.000 0.302 185 H C -1.076 174.380 175.328 0.213 0.000 1.065 185 H CA -0.159 55.961 56.048 0.119 0.000 1.140 185 H CB -0.282 29.600 29.762 0.200 0.000 1.474 185 H HN 0.551 nan 8.280 nan 0.000 0.545 186 Y N -3.489 116.876 120.300 0.107 0.000 2.670 186 Y HA 0.362 5.078 4.550 0.276 0.000 0.334 186 Y C -1.244 174.683 175.900 0.046 0.000 1.185 186 Y CA -1.986 56.166 58.100 0.087 0.000 1.053 186 Y CB 0.809 39.318 38.460 0.082 0.000 1.298 186 Y HN -0.160 nan 8.280 nan 0.000 0.459 187 D N 1.185 121.699 120.400 0.189 0.000 2.390 187 D HA 0.436 5.241 4.640 0.276 0.000 0.249 187 D C -0.808 175.544 176.300 0.086 0.000 1.144 187 D CA 0.644 54.690 54.000 0.077 0.000 0.880 187 D CB 1.083 41.938 40.800 0.093 0.000 1.182 187 D HN 0.784 nan 8.370 nan 0.000 0.451 188 S N 2.349 118.034 115.700 -0.025 0.000 2.546 188 S HA 0.363 4.998 4.470 0.276 0.000 0.272 188 S C 0.342 174.931 174.600 -0.020 0.000 1.140 188 S CA -0.800 57.395 58.200 -0.008 0.000 0.920 188 S CB 1.119 64.266 63.200 -0.090 0.000 1.083 188 S HN 0.437 nan 8.310 nan 0.000 0.476 189 R N 2.112 122.614 120.500 0.003 0.000 2.235 189 R HA 0.144 4.650 4.340 0.276 0.000 0.213 189 R C 1.455 177.744 176.300 -0.018 0.000 1.059 189 R CA 1.126 57.223 56.100 -0.005 0.000 0.997 189 R CB -0.063 30.240 30.300 0.005 0.000 0.884 189 R HN 0.696 nan 8.270 nan 0.000 0.462 190 E N -0.229 119.956 120.200 -0.024 0.000 2.435 190 E HA 0.001 4.517 4.350 0.276 0.000 0.195 190 E C -0.207 176.361 176.600 -0.053 0.000 1.029 190 E CA 0.541 56.921 56.400 -0.033 0.000 0.865 190 E CB 0.338 30.020 29.700 -0.030 0.000 0.833 190 E HN 0.137 nan 8.360 nan 0.000 0.510 191 T N 1.751 116.263 114.554 -0.071 0.000 2.729 191 T HA 0.223 4.738 4.350 0.276 0.000 0.296 191 T C -0.153 174.504 174.700 -0.071 0.000 0.928 191 T CA -0.300 61.745 62.100 -0.091 0.000 1.045 191 T CB 0.411 69.202 68.868 -0.129 0.000 0.902 191 T HN -0.036 nan 8.240 nan 0.000 0.500 192 N N 3.194 121.853 118.700 -0.068 0.000 2.751 192 N HA 0.237 5.143 4.740 0.276 0.000 0.234 192 N C -1.734 173.740 175.510 -0.060 0.000 1.403 192 N CA -0.285 52.732 53.050 -0.055 0.000 0.747 192 N CB 0.687 39.151 38.487 -0.039 0.000 1.326 192 N HN 0.296 nan 8.380 nan 0.000 0.532 193 V N 1.971 121.839 119.914 -0.077 0.000 2.409 193 V HA 0.444 4.729 4.120 0.276 0.000 0.290 193 V C -0.116 175.932 176.094 -0.076 0.000 1.017 193 V CA -0.822 61.427 62.300 -0.085 0.000 0.841 193 V CB 1.656 33.400 31.823 -0.131 0.000 1.003 193 V HN 0.190 nan 8.190 nan 0.000 0.426 194 V N 6.259 126.142 119.914 -0.050 0.000 2.406 194 V HA 0.329 4.614 4.120 0.276 0.000 0.272 194 V C 0.198 176.277 176.094 -0.024 0.000 1.043 194 V CA -0.536 61.743 62.300 -0.035 0.000 0.915 194 V CB 1.267 33.076 31.823 -0.023 0.000 0.988 194 V HN 0.549 nan 8.190 nan 0.000 0.466 195 L N 6.188 127.402 121.223 -0.014 0.000 2.461 195 L HA 0.377 4.883 4.340 0.276 0.000 0.272 195 L C 0.377 177.266 176.870 0.032 0.000 1.197 195 L CA 0.465 55.321 54.840 0.025 0.000 0.836 195 L CB 0.414 42.515 42.059 0.070 0.000 1.105 195 L HN 0.808 nan 8.230 nan 0.000 0.477 196 K N 1.568 122.000 120.400 0.053 0.000 2.532 196 K HA 0.647 5.132 4.320 0.276 0.000 0.265 196 K C -2.923 173.708 176.600 0.052 0.000 0.948 196 K CA -2.049 54.262 56.287 0.040 0.000 0.842 196 K CB 1.290 33.807 32.500 0.029 0.000 1.392 196 K HN 0.100 nan 8.250 nan 0.000 0.436 197 P HA -0.018 nan 4.420 nan 0.000 0.264 197 P C 0.602 177.923 177.300 0.034 0.000 1.183 197 P CA 1.578 64.695 63.100 0.029 0.000 0.763 197 P CB 0.530 32.240 31.700 0.017 0.000 0.807 198 G N 1.740 110.559 108.800 0.030 0.000 2.234 198 G HA2 -0.256 3.870 3.960 0.276 0.000 0.235 198 G HA3 -0.256 3.870 3.960 0.276 0.000 0.235 198 G C 0.229 175.164 174.900 0.059 0.000 0.997 198 G CA -0.302 44.818 45.100 0.033 0.000 0.623 198 G HN 0.460 nan 8.290 nan 0.000 0.514 199 M N 2.346 122.002 119.600 0.092 0.000 2.228 199 M HA 0.450 5.095 4.480 0.276 0.000 0.351 199 M C 0.711 177.100 176.300 0.149 0.000 1.233 199 M CA 1.060 56.455 55.300 0.159 0.000 1.129 199 M CB 0.848 33.588 32.600 0.234 0.000 1.604 199 M HN 0.447 nan 8.290 nan 0.000 0.457 200 T N 1.256 115.914 114.554 0.173 0.000 2.848 200 T HA 0.824 5.339 4.350 0.276 0.000 0.285 200 T C -0.798 174.020 174.700 0.196 0.000 0.995 200 T CA -0.781 61.358 62.100 0.066 0.000 0.970 200 T CB 1.115 70.019 68.868 0.060 0.000 0.976 200 T HN 0.615 nan 8.240 nan 0.000 0.441 201 F N -1.243 118.715 119.950 0.013 0.000 2.817 201 F HA 0.801 5.483 4.527 0.258 0.000 0.317 201 F C -0.578 175.186 175.800 -0.059 0.000 1.168 201 F CA -1.116 56.868 58.000 -0.028 0.000 0.911 201 F CB 0.826 39.818 39.000 -0.015 0.000 1.337 201 F HN 0.756 nan 8.300 nan 0.000 0.464 202 T N -0.393 114.228 114.554 0.112 0.000 2.945 202 T HA 0.836 5.352 4.350 0.276 0.000 0.286 202 T C -0.823 174.039 174.700 0.270 0.000 1.025 202 T CA -0.680 61.446 62.100 0.042 0.000 1.039 202 T CB 1.756 70.525 68.868 -0.165 0.000 1.068 202 T HN 0.737 nan 8.240 nan 0.000 0.497 203 I N 1.848 122.574 120.570 0.259 0.000 2.478 203 I HA 0.371 4.706 4.170 0.276 0.000 0.287 203 I C -0.445 175.839 176.117 0.279 0.000 1.042 203 I CA -0.684 60.841 61.300 0.375 0.000 1.067 203 I CB 1.937 40.128 38.000 0.318 0.000 1.233 203 I HN 0.963 nan 8.210 nan 0.000 0.431 204 E N 6.542 126.921 120.200 0.300 0.000 3.711 204 E HA 0.260 4.776 4.350 0.276 0.000 0.267 204 E C -2.911 173.515 176.600 -0.290 0.000 1.198 204 E CA -1.546 54.893 56.400 0.065 0.000 1.150 204 E CB 0.807 30.628 29.700 0.201 0.000 1.297 204 E HN 0.201 nan 8.360 nan 0.000 0.399 205 P HA -0.012 nan 4.420 nan 0.000 0.268 205 P C -0.377 176.835 177.300 -0.147 0.000 1.204 205 P CA 0.202 62.916 63.100 -0.643 0.000 0.768 205 P CB 0.820 32.305 31.700 -0.357 0.000 0.842 206 M N 2.974 122.561 119.600 -0.021 0.000 2.149 206 M HA 0.320 4.965 4.480 0.276 0.000 0.342 206 M C -0.587 175.740 176.300 0.044 0.000 1.068 206 M CA -0.773 54.543 55.300 0.027 0.000 0.991 206 M CB 1.783 34.422 32.600 0.065 0.000 1.596 206 M HN 0.054 nan 8.290 nan 0.000 0.439 207 V N 3.913 123.835 119.914 0.013 0.000 2.487 207 V HA 0.439 4.724 4.120 0.276 0.000 0.298 207 V C -0.439 175.611 176.094 -0.073 0.000 1.028 207 V CA -1.016 61.288 62.300 0.006 0.000 0.860 207 V CB 1.819 33.657 31.823 0.025 0.000 0.991 207 V HN 0.741 nan 8.190 nan 0.000 0.427 208 N N 2.725 121.397 118.700 -0.047 0.000 2.443 208 N HA 0.512 5.417 4.740 0.276 0.000 0.295 208 N C 0.896 176.324 175.510 -0.138 0.000 1.076 208 N CA -0.131 52.870 53.050 -0.083 0.000 0.919 208 N CB 2.083 40.560 38.487 -0.016 0.000 1.176 208 N HN 0.726 nan 8.380 nan 0.000 0.487 209 A N 1.320 124.004 122.820 -0.227 0.000 2.015 209 A HA 0.124 4.610 4.320 0.276 0.000 0.219 209 A C 1.280 178.931 177.584 0.112 0.000 1.163 209 A CA 1.585 53.499 52.037 -0.205 0.000 0.646 209 A CB -0.479 18.405 19.000 -0.193 0.000 0.806 209 A HN 0.647 nan 8.150 nan 0.000 0.448 210 G N -0.573 108.255 108.800 0.046 0.000 3.227 210 G HA2 0.428 4.554 3.960 0.276 0.000 0.171 210 G HA3 0.428 4.554 3.960 0.276 0.000 0.171 210 G C -0.157 174.778 174.900 0.058 0.000 1.463 210 G CA -0.581 44.556 45.100 0.063 0.000 1.016 210 G HN 0.333 nan 8.290 nan 0.000 0.594 211 K N 0.471 120.892 120.400 0.034 0.000 2.126 211 K HA 0.199 4.685 4.320 0.276 0.000 0.257 211 K C 1.421 178.032 176.600 0.018 0.000 1.007 211 K CA -0.199 56.103 56.287 0.025 0.000 0.928 211 K CB 1.655 34.163 32.500 0.014 0.000 1.013 211 K HN 0.542 nan 8.250 nan 0.000 0.473 212 K N 0.403 120.808 120.400 0.010 0.000 2.211 212 K HA -0.081 4.404 4.320 0.276 0.000 0.203 212 K C -0.284 176.314 176.600 -0.004 0.000 1.050 212 K CA 1.030 57.318 56.287 0.001 0.000 0.945 212 K CB 0.041 32.526 32.500 -0.025 0.000 0.732 212 K HN 0.353 nan 8.250 nan 0.000 0.451 213 E N 1.855 122.050 120.200 -0.007 0.000 2.442 213 E HA 0.081 4.596 4.350 0.276 0.000 0.262 213 E C 0.173 176.776 176.600 0.005 0.000 1.004 213 E CA 0.313 56.708 56.400 -0.007 0.000 0.928 213 E CB 0.416 30.110 29.700 -0.009 0.000 0.937 213 E HN 0.484 nan 8.360 nan 0.000 0.446 214 I N -1.245 119.330 120.570 0.010 0.000 3.145 214 I HA 0.732 5.067 4.170 0.276 0.000 0.313 214 I C -0.643 175.486 176.117 0.020 0.000 1.122 214 I CA -1.500 59.815 61.300 0.025 0.000 0.987 214 I CB 2.340 40.374 38.000 0.057 0.000 1.236 214 I HN 0.484 nan 8.210 nan 0.000 0.453 215 R N 0.830 121.347 120.500 0.028 0.000 2.707 215 R HA 0.673 5.178 4.340 0.276 0.000 0.272 215 R C -1.688 174.634 176.300 0.037 0.000 1.011 215 R CA -0.646 55.467 56.100 0.023 0.000 0.893 215 R CB 1.844 32.153 30.300 0.015 0.000 1.233 215 R HN 0.670 nan 8.270 nan 0.000 0.464 216 T N 3.346 117.919 114.554 0.032 0.000 2.824 216 T HA 0.367 4.883 4.350 0.276 0.000 0.280 216 T C 0.431 175.153 174.700 0.036 0.000 0.995 216 T CA -0.830 61.297 62.100 0.045 0.000 1.009 216 T CB 1.044 69.934 68.868 0.036 0.000 0.955 216 T HN 0.336 nan 8.240 nan 0.000 0.452 217 M N 2.209 121.843 119.600 0.056 0.000 2.157 217 M HA 0.251 4.897 4.480 0.276 0.000 0.304 217 M C 1.577 177.900 176.300 0.038 0.000 1.171 217 M CA -0.091 55.239 55.300 0.050 0.000 1.157 217 M CB 0.099 32.741 32.600 0.070 0.000 1.403 217 M HN 0.531 nan 8.290 nan 0.000 0.473 218 K N 0.853 121.272 120.400 0.032 0.000 2.504 218 K HA -0.110 4.376 4.320 0.276 0.000 0.195 218 K C 0.697 177.315 176.600 0.030 0.000 1.036 218 K CA 0.862 57.161 56.287 0.019 0.000 0.984 218 K CB -0.258 32.252 32.500 0.017 0.000 0.788 218 K HN 0.597 nan 8.250 nan 0.000 0.488 219 D N -0.081 120.357 120.400 0.064 0.000 2.363 219 D HA -0.029 4.777 4.640 0.276 0.000 0.226 219 D C 1.191 177.548 176.300 0.095 0.000 1.020 219 D CA 0.771 54.835 54.000 0.106 0.000 0.892 219 D CB -0.124 40.769 40.800 0.156 0.000 0.900 219 D HN 0.214 nan 8.370 nan 0.000 0.531 220 G N -0.805 107.995 108.800 0.001 0.000 2.184 220 G HA2 -0.328 3.798 3.960 0.276 0.000 0.264 220 G HA3 -0.328 3.798 3.960 0.276 0.000 0.264 220 G C 0.545 175.250 174.900 -0.325 0.000 0.975 220 G CA 0.509 45.500 45.100 -0.182 0.000 0.642 220 G HN 0.445 nan 8.290 nan 0.000 0.536 221 W N -0.662 120.706 121.300 0.113 0.000 4.168 221 W HA 0.303 5.120 4.660 0.262 0.000 0.211 221 W C 1.152 177.784 176.519 0.188 0.000 1.002 221 W CA 0.485 57.940 57.345 0.183 0.000 1.903 221 W CB 0.013 29.596 29.460 0.206 0.000 0.828 221 W HN 0.128 nan 8.180 nan 0.000 0.876 222 T N 3.124 117.909 114.554 0.384 0.000 2.793 222 T HA 0.230 4.745 4.350 0.276 0.000 0.289 222 T C -0.092 174.701 174.700 0.155 0.000 0.956 222 T CA 0.332 62.576 62.100 0.240 0.000 1.177 222 T CB 0.399 69.368 68.868 0.169 0.000 0.897 222 T HN -0.325 nan 8.240 nan 0.000 0.533 223 V N 5.735 125.715 119.914 0.110 0.000 2.370 223 V HA 0.427 4.712 4.120 0.276 0.000 0.283 223 V C 0.306 176.420 176.094 0.034 0.000 1.023 223 V CA -0.684 61.651 62.300 0.059 0.000 0.857 223 V CB 1.271 33.097 31.823 0.006 0.000 0.985 223 V HN 0.750 nan 8.190 nan 0.000 0.443 224 K N 1.766 122.188 120.400 0.036 0.000 2.350 224 K HA 0.634 5.120 4.320 0.276 0.000 0.241 224 K C -0.070 176.542 176.600 0.020 0.000 0.994 224 K CA -0.806 55.495 56.287 0.023 0.000 0.839 224 K CB 2.108 34.623 32.500 0.025 0.000 1.244 224 K HN 0.747 nan 8.250 nan 0.000 0.443 225 T N -1.401 113.160 114.554 0.011 0.000 2.919 225 T HA 0.081 4.596 4.350 0.276 0.000 0.302 225 T C 1.065 175.771 174.700 0.010 0.000 1.031 225 T CA -0.471 61.635 62.100 0.009 0.000 1.127 225 T CB 1.296 70.164 68.868 0.000 0.000 0.952 225 T HN 0.644 nan 8.240 nan 0.000 0.540 226 K N 1.190 121.596 120.400 0.010 0.000 2.097 226 K HA -0.163 4.323 4.320 0.276 0.000 0.206 226 K C 1.158 177.762 176.600 0.007 0.000 1.049 226 K CA 1.897 58.189 56.287 0.008 0.000 0.933 226 K CB -0.280 32.222 32.500 0.005 0.000 0.717 226 K HN 0.856 nan 8.250 nan 0.000 0.442 227 D N -0.324 120.080 120.400 0.007 0.000 2.325 227 D HA -0.028 4.778 4.640 0.276 0.000 0.225 227 D C -0.173 176.131 176.300 0.007 0.000 1.096 227 D CA -0.081 53.923 54.000 0.007 0.000 0.844 227 D CB -0.077 40.729 40.800 0.009 0.000 0.925 227 D HN 0.154 nan 8.370 nan 0.000 0.513 228 R N -0.431 120.072 120.500 0.005 0.000 3.863 228 R HA -0.172 4.334 4.340 0.276 0.000 0.313 228 R C -0.027 176.273 176.300 -0.001 0.000 1.202 228 R CA 0.922 57.024 56.100 0.004 0.000 0.852 228 R CB -2.748 27.556 30.300 0.006 0.000 1.292 228 R HN 0.542 nan 8.270 nan 0.000 0.519 229 S N -0.078 115.620 115.700 -0.003 0.000 2.624 229 S HA 0.511 5.147 4.470 0.276 0.000 0.263 229 S C 0.818 175.401 174.600 -0.029 0.000 1.287 229 S CA -0.953 57.240 58.200 -0.011 0.000 0.990 229 S CB 1.297 64.494 63.200 -0.006 0.000 0.950 229 S HN 0.257 nan 8.310 nan 0.000 0.561 230 L N 1.354 122.547 121.223 -0.049 0.000 2.464 230 L HA 0.463 4.969 4.340 0.276 0.000 0.264 230 L C 0.635 177.445 176.870 -0.100 0.000 1.199 230 L CA -0.192 54.607 54.840 -0.069 0.000 0.818 230 L CB 1.143 43.152 42.059 -0.084 0.000 1.102 230 L HN 0.804 nan 8.230 nan 0.000 0.473 231 S N 0.784 116.431 115.700 -0.089 0.000 2.548 231 S HA 0.843 5.478 4.470 0.276 0.000 0.276 231 S C -1.097 173.450 174.600 -0.089 0.000 1.129 231 S CA -0.382 57.764 58.200 -0.091 0.000 0.931 231 S CB 1.698 64.866 63.200 -0.053 0.000 1.068 231 S HN 0.735 nan 8.310 nan 0.000 0.480 232 A N 2.955 125.720 122.820 -0.092 0.000 2.469 232 A HA 0.891 5.376 4.320 0.276 0.000 0.299 232 A C -1.037 176.517 177.584 -0.049 0.000 1.098 232 A CA -0.634 51.356 52.037 -0.078 0.000 0.737 232 A CB 1.965 20.930 19.000 -0.059 0.000 1.312 232 A HN 0.792 nan 8.150 nan 0.000 0.414 233 Q N 0.173 119.917 119.800 -0.095 0.000 2.353 233 Q HA 0.638 5.143 4.340 0.276 0.000 0.275 233 Q C -2.386 173.515 176.000 -0.164 0.000 1.029 233 Q CA -0.446 55.322 55.803 -0.058 0.000 0.848 233 Q CB 1.914 30.618 28.738 -0.057 0.000 1.390 233 Q HN 0.725 nan 8.270 nan 0.000 0.401 234 Y N 0.536 120.783 120.300 -0.088 0.000 2.524 234 Y HA 0.485 5.198 4.550 0.273 0.000 0.347 234 Y C -0.746 175.093 175.900 -0.103 0.000 1.005 234 Y CA -0.631 57.396 58.100 -0.122 0.000 1.025 234 Y CB 2.525 40.891 38.460 -0.157 0.000 1.275 234 Y HN 0.680 nan 8.280 nan 0.000 0.460 235 E N 1.884 122.093 120.200 0.014 0.000 2.331 235 E HA 0.456 4.972 4.350 0.276 0.000 0.275 235 E C -1.989 174.572 176.600 -0.064 0.000 0.895 235 E CA -0.696 55.720 56.400 0.026 0.000 0.753 235 E CB 1.479 31.227 29.700 0.079 0.000 1.216 235 E HN 0.673 nan 8.360 nan 0.000 0.434 236 H N 1.189 120.322 119.070 0.106 0.000 2.851 236 H HA 0.393 5.113 4.556 0.272 0.000 0.372 236 H C -1.057 174.280 175.328 0.014 0.000 1.158 236 H CA -0.520 55.566 56.048 0.064 0.000 1.159 236 H CB 2.377 32.174 29.762 0.058 0.000 1.757 236 H HN 0.431 nan 8.280 nan 0.000 0.546 237 T N 4.162 118.803 114.554 0.144 0.000 2.795 237 T HA 0.563 5.079 4.350 0.276 0.000 0.282 237 T C 0.581 175.231 174.700 -0.084 0.000 0.980 237 T CA -0.590 61.517 62.100 0.010 0.000 1.012 237 T CB 0.315 69.203 68.868 0.033 0.000 0.936 237 T HN 0.485 nan 8.240 nan 0.000 0.457 238 I N 0.018 120.455 120.570 -0.222 0.000 3.145 238 I HA 0.916 5.251 4.170 0.276 0.000 0.313 238 I C -1.289 174.634 176.117 -0.324 0.000 1.122 238 I CA -1.322 59.809 61.300 -0.283 0.000 0.987 238 I CB 2.176 39.965 38.000 -0.352 0.000 1.236 238 I HN 0.388 nan 8.210 nan 0.000 0.453 239 V N 3.901 123.675 119.914 -0.233 0.000 2.656 239 V HA 0.521 4.807 4.120 0.276 0.000 0.307 239 V C -0.448 175.567 176.094 -0.131 0.000 1.051 239 V CA -0.536 61.666 62.300 -0.162 0.000 0.893 239 V CB 2.097 33.865 31.823 -0.091 0.000 0.999 239 V HN 0.625 nan 8.190 nan 0.000 0.426 240 V N 6.403 126.275 119.914 -0.071 0.000 2.614 240 V HA 0.438 4.723 4.120 0.276 0.000 0.291 240 V C 0.829 176.919 176.094 -0.005 0.000 1.049 240 V CA 0.506 62.800 62.300 -0.010 0.000 1.038 240 V CB 1.253 33.122 31.823 0.076 0.000 0.980 240 V HN 1.099 nan 8.190 nan 0.000 0.481 241 T N -0.040 114.511 114.554 -0.003 0.000 2.870 241 T HA 0.315 4.830 4.350 0.276 0.000 0.277 241 T C 0.721 175.426 174.700 0.009 0.000 1.000 241 T CA -0.680 61.418 62.100 -0.002 0.000 0.982 241 T CB 1.326 70.189 68.868 -0.009 0.000 1.249 241 T HN 0.525 nan 8.240 nan 0.000 0.589 242 D N 1.177 121.581 120.400 0.007 0.000 2.218 242 D HA -0.085 4.721 4.640 0.276 0.000 0.204 242 D C 0.956 177.267 176.300 0.017 0.000 0.976 242 D CA 1.406 55.411 54.000 0.010 0.000 0.853 242 D CB -0.085 40.719 40.800 0.006 0.000 0.939 242 D HN 0.738 nan 8.370 nan 0.000 0.481 243 N N -0.932 117.785 118.700 0.029 0.000 2.365 243 N HA 0.257 5.162 4.740 0.276 0.000 0.257 243 N C 0.544 176.128 175.510 0.122 0.000 1.287 243 N CA 0.031 53.116 53.050 0.058 0.000 0.882 243 N CB 1.129 39.648 38.487 0.053 0.000 1.250 243 N HN 0.118 nan 8.380 nan 0.000 0.507 244 G N -0.473 108.382 108.800 0.092 0.000 2.530 244 G HA2 0.263 4.389 3.960 0.276 0.000 0.081 244 G HA3 0.263 4.389 3.960 0.276 0.000 0.081 244 G C -1.527 173.408 174.900 0.057 0.000 1.062 244 G CA -0.111 45.082 45.100 0.155 0.000 1.108 244 G HN 0.949 nan 8.290 nan 0.000 0.466 245 C N -1.048 118.271 119.300 0.032 0.000 3.318 245 C HA 0.898 5.524 4.460 0.276 0.000 0.322 245 C C -0.980 173.971 174.990 -0.065 0.000 1.398 245 C CA -0.410 58.588 59.018 -0.034 0.000 1.339 245 C CB 1.296 29.000 27.740 -0.059 0.000 1.668 245 C HN 1.194 nan 8.230 nan 0.000 0.462 246 E N 0.874 121.015 120.200 -0.098 0.000 2.224 246 E HA 0.632 5.148 4.350 0.276 0.000 0.265 246 E C -1.283 175.229 176.600 -0.146 0.000 0.878 246 E CA -0.607 55.727 56.400 -0.110 0.000 0.759 246 E CB 1.325 30.972 29.700 -0.090 0.000 1.164 246 E HN 0.702 nan 8.360 nan 0.000 0.414 247 I N 6.439 126.903 120.570 -0.177 0.000 2.379 247 I HA 0.058 4.393 4.170 0.276 0.000 0.290 247 I C 1.045 177.050 176.117 -0.187 0.000 1.063 247 I CA -0.124 61.034 61.300 -0.236 0.000 1.351 247 I CB 0.758 38.537 38.000 -0.368 0.000 1.410 247 I HN 0.656 nan 8.210 nan 0.000 0.505 248 L N 4.652 125.792 121.223 -0.139 0.000 2.509 248 L HA 0.001 4.507 4.340 0.276 0.000 0.222 248 L C 1.515 178.360 176.870 -0.042 0.000 1.123 248 L CA 0.611 55.402 54.840 -0.081 0.000 0.856 248 L CB -0.505 41.520 42.059 -0.057 0.000 0.985 248 L HN 0.731 nan 8.230 nan 0.000 0.456 249 T N -2.607 111.927 114.554 -0.034 0.000 3.248 249 T HA 0.288 4.804 4.350 0.276 0.000 0.271 249 T C 0.046 174.803 174.700 0.094 0.000 1.005 249 T CA -0.378 61.773 62.100 0.084 0.000 0.902 249 T CB -0.104 68.905 68.868 0.235 0.000 1.102 249 T HN -0.068 nan 8.240 nan 0.000 0.548 250 L N 2.464 123.639 121.223 -0.080 0.000 2.456 250 L HA 0.401 4.907 4.340 0.276 0.000 0.272 250 L C 0.309 177.218 176.870 0.066 0.000 1.189 250 L CA 0.267 55.072 54.840 -0.060 0.000 0.846 250 L CB 0.415 42.393 42.059 -0.135 0.000 1.111 250 L HN 0.253 nan 8.230 nan 0.000 0.475 251 R N 3.003 123.574 120.500 0.119 0.000 2.902 251 R HA 0.370 4.875 4.340 0.276 0.000 0.258 251 R C 0.647 176.986 176.300 0.064 0.000 1.071 251 R CA -1.078 55.080 56.100 0.096 0.000 1.024 251 R CB 0.978 31.346 30.300 0.113 0.000 1.184 251 R HN 0.422 nan 8.270 nan 0.000 0.492 252 K N 1.322 121.752 120.400 0.050 0.000 2.209 252 K HA -0.132 4.354 4.320 0.276 0.000 0.204 252 K C 1.089 177.713 176.600 0.041 0.000 1.048 252 K CA 1.489 57.798 56.287 0.036 0.000 0.940 252 K CB -0.078 32.440 32.500 0.030 0.000 0.729 252 K HN 0.691 nan 8.250 nan 0.000 0.451 253 D N 0.096 120.527 120.400 0.051 0.000 2.347 253 D HA -0.073 4.733 4.640 0.276 0.000 0.213 253 D C -0.015 176.334 176.300 0.081 0.000 0.985 253 D CA 0.036 54.067 54.000 0.050 0.000 0.879 253 D CB -0.034 40.785 40.800 0.032 0.000 0.919 253 D HN -0.019 nan 8.370 nan 0.000 0.526 254 D N 1.301 121.769 120.400 0.115 0.000 2.400 254 D HA 0.016 4.821 4.640 0.276 0.000 0.238 254 D C 0.848 177.225 176.300 0.128 0.000 1.157 254 D CA 0.762 54.877 54.000 0.191 0.000 0.889 254 D CB 1.439 42.352 40.800 0.188 0.000 1.199 254 D HN 0.194 nan 8.370 nan 0.000 0.436 255 T N -0.767 113.906 114.554 0.197 0.000 3.331 255 T HA 0.404 4.920 4.350 0.276 0.000 0.282 255 T C 0.383 175.071 174.700 -0.019 0.000 1.010 255 T CA -0.485 61.679 62.100 0.107 0.000 0.928 255 T CB -0.178 68.781 68.868 0.153 0.000 1.154 255 T HN 0.298 nan 8.240 nan 0.000 0.516 256 I N 1.395 121.836 120.570 -0.214 0.000 2.647 256 I HA 0.557 4.892 4.170 0.276 0.000 0.295 256 I C -2.704 173.256 176.117 -0.261 0.000 1.078 256 I CA -2.949 58.117 61.300 -0.389 0.000 1.048 256 I CB 2.477 39.913 38.000 -0.939 0.000 1.239 256 I HN -0.063 nan 8.210 nan 0.000 0.421 257 P HA 0.160 nan 4.420 nan 0.000 0.269 257 P C -0.018 177.177 177.300 -0.174 0.000 1.209 257 P CA -0.084 62.922 63.100 -0.156 0.000 0.776 257 P CB 0.971 32.590 31.700 -0.133 0.000 0.876 258 A N 3.573 126.308 122.820 -0.141 0.000 1.898 258 A HA -0.051 4.435 4.320 0.276 0.000 0.216 258 A C 0.956 178.459 177.584 -0.135 0.000 1.181 258 A CA 1.190 53.139 52.037 -0.147 0.000 0.620 258 A CB -0.725 18.208 19.000 -0.111 0.000 0.819 258 A HN 0.550 nan 8.150 nan 0.000 0.442 259 I N 0.723 121.227 120.570 -0.110 0.000 2.330 259 I HA 0.330 4.666 4.170 0.276 0.000 0.289 259 I C -1.050 175.008 176.117 -0.097 0.000 1.001 259 I CA -0.230 61.015 61.300 -0.093 0.000 1.193 259 I CB 1.482 39.439 38.000 -0.072 0.000 1.345 259 I HN 0.109 nan 8.210 nan 0.000 0.461 260 I N 5.567 126.083 120.570 -0.090 0.000 2.339 260 I HA 0.305 4.640 4.170 0.276 0.000 0.290 260 I C -0.114 175.959 176.117 -0.074 0.000 0.994 260 I CA -0.046 61.190 61.300 -0.105 0.000 1.191 260 I CB 1.433 39.381 38.000 -0.088 0.000 1.343 260 I HN 0.496 nan 8.210 nan 0.000 0.458 261 S N 4.422 120.043 115.700 -0.133 0.000 2.503 261 S HA 0.443 5.078 4.470 0.276 0.000 0.301 261 S C 0.254 174.733 174.600 -0.202 0.000 1.087 261 S CA -0.598 57.555 58.200 -0.079 0.000 1.042 261 S CB 1.307 64.474 63.200 -0.054 0.000 1.043 261 S HN 0.552 nan 8.310 nan 0.000 0.489 262 H N 0.290 119.346 119.070 -0.022 0.000 2.672 262 H HA 0.223 4.944 4.556 0.276 0.000 0.277 262 H C -0.545 174.775 175.328 -0.013 0.000 1.074 262 H CA -0.201 55.837 56.048 -0.017 0.000 1.173 262 H CB 0.529 30.284 29.762 -0.012 0.000 1.558 262 H HN 0.483 nan 8.280 nan 0.000 0.539 263 D N 1.293 121.731 120.400 0.063 0.000 2.354 263 D HA 0.087 4.893 4.640 0.276 0.000 0.247 263 D C 0.846 177.151 176.300 0.009 0.000 1.138 263 D CA 0.037 54.057 54.000 0.035 0.000 0.958 263 D CB 1.560 42.373 40.800 0.021 0.000 1.144 263 D HN 0.112 nan 8.370 nan 0.000 0.458 264 E N 0.000 120.205 120.200 0.008 0.000 2.725 264 E HA 0.000 4.515 4.350 0.276 0.000 0.291 264 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 264 E CB 0.000 29.702 29.700 0.003 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440