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 2p98_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 HD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.606 177.584 0.036 0.000 1.274 2 A CA 0.000 52.053 52.037 0.027 0.000 0.836 2 A CB 0.000 19.015 19.000 0.025 0.000 0.831 3 I N 1.781 122.372 120.570 0.036 0.000 2.365 3 I HA 0.449 4.767 4.170 0.248 0.000 0.291 3 I C 0.974 177.127 176.117 0.059 0.000 1.004 3 I CA 0.227 61.556 61.300 0.050 0.000 1.311 3 I CB 1.590 39.616 38.000 0.042 0.000 1.401 3 I HN 0.646 nan 8.210 nan 0.000 0.491 4 S N 6.235 121.981 115.700 0.076 0.000 2.525 4 S HA 0.689 5.307 4.470 0.248 0.000 0.278 4 S C -0.421 174.233 174.600 0.089 0.000 1.234 4 S CA -0.686 57.562 58.200 0.081 0.000 1.058 4 S CB 0.837 64.092 63.200 0.091 0.000 0.983 4 S HN 0.282 nan 8.310 nan 0.000 0.495 5 I N 3.405 124.020 120.570 0.076 0.000 2.306 5 I HA 0.305 4.623 4.170 0.248 0.000 0.288 5 I C 0.353 176.513 176.117 0.072 0.000 1.036 5 I CA -0.457 60.885 61.300 0.070 0.000 1.221 5 I CB 0.837 38.868 38.000 0.053 0.000 1.385 5 I HN 0.511 nan 8.210 nan 0.000 0.472 6 K N 3.966 124.413 120.400 0.079 0.000 2.414 6 K HA 0.193 4.662 4.320 0.248 0.000 0.272 6 K C 0.597 177.219 176.600 0.038 0.000 0.993 6 K CA -0.105 56.228 56.287 0.076 0.000 0.964 6 K CB 0.250 32.791 32.500 0.068 0.000 0.925 6 K HN 0.727 nan 8.250 nan 0.000 0.487 7 T N -1.073 113.499 114.554 0.031 0.000 2.874 7 T HA 0.204 4.702 4.350 0.248 0.000 0.281 7 T C -1.764 172.920 174.700 -0.026 0.000 0.994 7 T CA -1.795 60.310 62.100 0.009 0.000 1.015 7 T CB 1.035 69.913 68.868 0.018 0.000 1.028 7 T HN 0.145 nan 8.240 nan 0.000 0.523 8 P HA -0.092 nan 4.420 nan 0.000 0.216 8 P C 1.204 178.462 177.300 -0.071 0.000 1.150 8 P CA 1.084 64.158 63.100 -0.043 0.000 0.843 8 P CB 0.070 31.752 31.700 -0.030 0.000 0.787 9 E N -0.731 119.429 120.200 -0.067 0.000 2.047 9 E HA -0.149 4.350 4.350 0.248 0.000 0.191 9 E C 1.773 178.262 176.600 -0.185 0.000 0.987 9 E CA 1.151 57.495 56.400 -0.092 0.000 0.799 9 E CB -1.011 28.658 29.700 -0.052 0.000 0.752 9 E HN 0.251 nan 8.360 nan 0.000 0.449 10 D N 0.178 120.462 120.400 -0.193 0.000 2.144 10 D HA -0.119 4.670 4.640 0.248 0.000 0.199 10 D C 1.964 177.973 176.300 -0.485 0.000 0.984 10 D CA 0.803 54.547 54.000 -0.426 0.000 0.834 10 D CB -0.158 40.572 40.800 -0.118 0.000 0.955 10 D HN 0.201 nan 8.370 nan 0.000 0.465 11 I N 0.673 121.104 120.570 -0.232 0.000 2.286 11 I HA -0.235 4.083 4.170 0.248 0.000 0.248 11 I C 2.351 178.354 176.117 -0.189 0.000 1.115 11 I CA 0.874 62.070 61.300 -0.173 0.000 1.392 11 I CB -0.092 37.851 38.000 -0.095 0.000 1.065 11 I HN -0.091 nan 8.210 nan 0.000 0.418 12 E N 1.749 121.839 120.200 -0.183 0.000 2.110 12 E HA -0.212 4.286 4.350 0.248 0.000 0.193 12 E C 2.003 178.492 176.600 -0.185 0.000 0.988 12 E CA 1.585 57.895 56.400 -0.150 0.000 0.804 12 E CB -0.050 29.580 29.700 -0.118 0.000 0.745 12 E HN 0.317 nan 8.360 nan 0.000 0.458 13 K N -0.562 119.651 120.400 -0.311 0.000 2.148 13 K HA -0.047 4.422 4.320 0.248 0.000 0.204 13 K C 2.001 178.446 176.600 -0.258 0.000 1.050 13 K CA 1.197 57.282 56.287 -0.337 0.000 0.942 13 K CB -0.080 32.042 32.500 -0.630 0.000 0.724 13 K HN 0.211 nan 8.250 nan 0.000 0.446 14 M N 0.484 119.908 119.600 -0.293 0.000 2.254 14 M HA -0.064 4.565 4.480 0.248 0.000 0.265 14 M C 1.871 178.134 176.300 -0.062 0.000 1.066 14 M CA 1.390 56.630 55.300 -0.100 0.000 1.123 14 M CB -0.560 31.999 32.600 -0.068 0.000 1.388 14 M HN 0.108 nan 8.290 nan 0.000 0.425 15 R N -0.469 119.978 120.500 -0.089 0.000 2.081 15 R HA -0.086 4.403 4.340 0.248 0.000 0.235 15 R C 2.244 178.518 176.300 -0.043 0.000 1.131 15 R CA 1.200 57.262 56.100 -0.062 0.000 0.960 15 R CB -0.553 29.706 30.300 -0.069 0.000 0.856 15 R HN 0.205 nan 8.270 nan 0.000 0.436 16 V N 1.083 120.967 119.914 -0.050 0.000 2.261 16 V HA -0.251 4.017 4.120 0.248 0.000 0.246 16 V C 2.494 178.580 176.094 -0.014 0.000 1.047 16 V CA 2.044 64.326 62.300 -0.031 0.000 1.015 16 V CB -0.763 31.039 31.823 -0.035 0.000 0.642 16 V HN 0.404 nan 8.190 nan 0.000 0.446 17 A N 0.421 123.237 122.820 -0.007 0.000 1.902 17 A HA -0.095 4.374 4.320 0.248 0.000 0.217 17 A C 2.403 179.992 177.584 0.008 0.000 1.181 17 A CA 1.983 54.023 52.037 0.005 0.000 0.623 17 A CB -1.216 17.808 19.000 0.040 0.000 0.818 17 A HN 0.542 nan 8.150 nan 0.000 0.443 18 G N -0.670 108.137 108.800 0.011 0.000 2.402 18 G HA2 -0.242 3.867 3.960 0.248 0.000 0.216 18 G HA3 -0.242 3.867 3.960 0.248 0.000 0.216 18 G C 1.732 176.648 174.900 0.027 0.000 1.162 18 G CA 1.006 46.119 45.100 0.021 0.000 0.777 18 G HN 0.572 nan 8.290 nan 0.000 0.539 19 R N -0.005 120.503 120.500 0.014 0.000 2.081 19 R HA 0.049 4.538 4.340 0.248 0.000 0.235 19 R C 2.542 178.866 176.300 0.041 0.000 1.131 19 R CA 1.058 57.172 56.100 0.023 0.000 0.960 19 R CB -0.370 29.936 30.300 0.009 0.000 0.856 19 R HN 0.386 nan 8.270 nan 0.000 0.436 20 L N 0.286 121.526 121.223 0.028 0.000 2.046 20 L HA -0.152 4.337 4.340 0.248 0.000 0.208 20 L C 2.766 179.673 176.870 0.061 0.000 1.077 20 L CA 1.364 56.226 54.840 0.035 0.000 0.747 20 L CB -0.651 41.407 42.059 -0.003 0.000 0.896 20 L HN 0.342 nan 8.230 nan 0.000 0.432 21 A N 0.143 122.988 122.820 0.042 0.000 1.877 21 A HA -0.189 4.280 4.320 0.248 0.000 0.216 21 A C 2.545 180.176 177.584 0.077 0.000 1.186 21 A CA 1.836 53.902 52.037 0.048 0.000 0.620 21 A CB -0.744 18.275 19.000 0.031 0.000 0.822 21 A HN 0.407 nan 8.150 nan 0.000 0.443 22 A N -0.117 122.754 122.820 0.085 0.000 1.933 22 A HA -0.178 4.290 4.320 0.248 0.000 0.218 22 A C 1.872 179.518 177.584 0.103 0.000 1.175 22 A CA 1.622 53.720 52.037 0.102 0.000 0.628 22 A CB -0.545 18.517 19.000 0.103 0.000 0.814 22 A HN 0.659 nan 8.150 nan 0.000 0.444 23 E N -0.296 119.971 120.200 0.113 0.000 2.268 23 E HA -0.069 4.430 4.350 0.248 0.000 0.195 23 E C 1.816 178.501 176.600 0.143 0.000 0.995 23 E CA 0.904 57.388 56.400 0.140 0.000 0.836 23 E CB -0.196 29.613 29.700 0.182 0.000 0.763 23 E HN 0.439 nan 8.360 nan 0.000 0.491 24 V N 1.415 121.422 119.914 0.155 0.000 2.358 24 V HA -0.229 4.040 4.120 0.248 0.000 0.246 24 V C 2.226 178.339 176.094 0.032 0.000 1.047 24 V CA 1.335 63.696 62.300 0.100 0.000 1.035 24 V CB -0.335 31.561 31.823 0.122 0.000 0.658 24 V HN 0.278 nan 8.190 nan 0.000 0.452 25 L N -0.459 120.820 121.223 0.094 0.000 2.056 25 L HA -0.155 4.333 4.340 0.248 0.000 0.207 25 L C 2.588 179.564 176.870 0.176 0.000 1.078 25 L CA 1.564 56.506 54.840 0.171 0.000 0.749 25 L CB -0.537 41.618 42.059 0.160 0.000 0.901 25 L HN 0.379 nan 8.230 nan 0.000 0.433 26 E N -0.377 119.886 120.200 0.104 0.000 2.106 26 E HA -0.253 4.246 4.350 0.248 0.000 0.192 26 E C 2.191 178.813 176.600 0.037 0.000 0.984 26 E CA 1.090 57.541 56.400 0.085 0.000 0.806 26 E CB -0.100 29.640 29.700 0.066 0.000 0.750 26 E HN 0.350 nan 8.360 nan 0.000 0.458 27 M N 0.890 120.453 119.600 -0.062 0.000 2.132 27 M HA -0.131 4.497 4.480 0.248 0.000 0.263 27 M C 2.160 178.429 176.300 -0.051 0.000 1.065 27 M CA 1.316 56.501 55.300 -0.191 0.000 1.122 27 M CB -0.249 31.935 32.600 -0.693 0.000 1.365 27 M HN 0.125 nan 8.290 nan 0.000 0.411 28 I N 1.097 121.641 120.570 -0.043 0.000 2.676 28 I HA -0.167 4.152 4.170 0.248 0.000 0.259 28 I C 2.174 178.317 176.117 0.043 0.000 1.194 28 I CA 1.089 62.391 61.300 0.005 0.000 1.473 28 I CB -0.553 37.368 38.000 -0.132 0.000 1.096 28 I HN 0.448 nan 8.210 nan 0.000 0.443 29 E N 0.952 121.202 120.200 0.083 0.000 2.108 29 E HA -0.274 4.225 4.350 0.248 0.000 0.203 29 E C -0.618 175.998 176.600 0.026 0.000 1.022 29 E CA 2.137 58.620 56.400 0.137 0.000 0.823 29 E CB -0.905 28.970 29.700 0.291 0.000 0.744 29 E HN 0.350 nan 8.360 nan 0.000 0.456 30 P HA -0.138 nan 4.420 nan 0.000 0.219 30 P C 0.291 177.451 177.300 -0.232 0.000 1.146 30 P CA 1.225 64.231 63.100 -0.157 0.000 0.808 30 P CB -0.113 31.419 31.700 -0.280 0.000 0.779 31 Y N -1.684 118.548 120.300 -0.113 0.000 2.544 31 Y HA 0.035 4.734 4.550 0.248 0.000 0.286 31 Y C 1.029 176.840 175.900 -0.149 0.000 1.141 31 Y CA 0.028 58.056 58.100 -0.120 0.000 1.299 31 Y CB -0.483 37.898 38.460 -0.131 0.000 1.030 31 Y HN -0.317 nan 8.280 nan 0.000 0.543 32 V N 3.933 123.803 119.914 -0.074 0.000 2.287 32 V HA 0.105 4.373 4.120 0.248 0.000 0.246 32 V C -0.068 175.985 176.094 -0.068 0.000 1.165 32 V CA -0.233 61.973 62.300 -0.157 0.000 1.088 32 V CB -1.324 30.252 31.823 -0.412 0.000 1.242 32 V HN 0.240 nan 8.190 nan 0.000 0.497 33 K N 3.749 124.125 120.400 -0.040 0.000 2.509 33 K HA 0.747 5.215 4.320 0.248 0.000 0.266 33 K C -3.305 173.286 176.600 -0.016 0.000 0.987 33 K CA -2.478 53.796 56.287 -0.022 0.000 0.868 33 K CB 1.709 34.194 32.500 -0.026 0.000 1.421 33 K HN 0.023 nan 8.250 nan 0.000 0.444 34 P HA 0.016 nan 4.420 nan 0.000 0.265 34 P C 0.491 177.787 177.300 -0.007 0.000 1.193 34 P CA 1.413 64.510 63.100 -0.006 0.000 0.765 34 P CB 0.626 32.324 31.700 -0.003 0.000 0.823 35 G N 1.324 110.120 108.800 -0.006 0.000 2.279 35 G HA2 -0.229 3.880 3.960 0.248 0.000 0.223 35 G HA3 -0.229 3.880 3.960 0.248 0.000 0.223 35 G C 0.177 175.075 174.900 -0.004 0.000 1.015 35 G CA -0.017 45.081 45.100 -0.004 0.000 0.621 35 G HN 0.673 nan 8.290 nan 0.000 0.506 36 V N 2.629 122.540 119.914 -0.006 0.000 2.881 36 V HA 0.624 4.893 4.120 0.248 0.000 0.303 36 V C 1.008 177.093 176.094 -0.015 0.000 1.070 36 V CA 0.685 62.982 62.300 -0.005 0.000 1.074 36 V CB 1.570 33.394 31.823 0.002 0.000 1.012 36 V HN 1.372 nan 8.190 nan 0.000 0.482 37 S N 2.879 118.568 115.700 -0.017 0.000 2.585 37 S HA 0.248 4.867 4.470 0.248 0.000 0.277 37 S C 1.170 175.751 174.600 -0.033 0.000 1.241 37 S CA 0.116 58.303 58.200 -0.021 0.000 1.041 37 S CB 1.411 64.600 63.200 -0.018 0.000 0.987 37 S HN 1.094 nan 8.310 nan 0.000 0.512 38 T N -0.237 114.299 114.554 -0.030 0.000 2.881 38 T HA 0.022 4.521 4.350 0.248 0.000 0.270 38 T C 1.906 176.582 174.700 -0.040 0.000 1.068 38 T CA 1.116 63.194 62.100 -0.037 0.000 1.131 38 T CB -1.169 67.687 68.868 -0.021 0.000 0.871 38 T HN 0.831 nan 8.240 nan 0.000 0.479 39 G N 1.174 109.954 108.800 -0.034 0.000 2.418 39 G HA2 -0.189 3.920 3.960 0.248 0.000 0.217 39 G HA3 -0.189 3.920 3.960 0.248 0.000 0.217 39 G C 1.429 176.300 174.900 -0.049 0.000 1.158 39 G CA 0.842 45.919 45.100 -0.037 0.000 0.771 39 G HN 0.655 nan 8.290 nan 0.000 0.545 40 E N 0.028 120.197 120.200 -0.051 0.000 2.072 40 E HA -0.026 4.473 4.350 0.248 0.000 0.191 40 E C 2.511 179.047 176.600 -0.107 0.000 0.985 40 E CA 0.372 56.732 56.400 -0.067 0.000 0.801 40 E CB -0.214 29.455 29.700 -0.051 0.000 0.750 40 E HN 0.432 nan 8.360 nan 0.000 0.452 41 L N 0.813 121.972 121.223 -0.107 0.000 2.079 41 L HA -0.225 4.263 4.340 0.248 0.000 0.210 41 L C 2.367 179.156 176.870 -0.136 0.000 1.081 41 L CA 1.789 56.540 54.840 -0.149 0.000 0.752 41 L CB -0.513 41.468 42.059 -0.131 0.000 0.896 41 L HN 0.293 nan 8.230 nan 0.000 0.433 42 D N -0.388 119.959 120.400 -0.088 0.000 2.117 42 D HA -0.183 4.606 4.640 0.248 0.000 0.197 42 D C 2.337 178.596 176.300 -0.069 0.000 0.987 42 D CA 0.979 54.942 54.000 -0.063 0.000 0.829 42 D CB 0.197 40.974 40.800 -0.038 0.000 0.961 42 D HN 0.017 nan 8.370 nan 0.000 0.460 43 R N 0.332 120.786 120.500 -0.077 0.000 2.073 43 R HA -0.079 4.410 4.340 0.248 0.000 0.234 43 R C 2.576 178.819 176.300 -0.095 0.000 1.134 43 R CA 0.814 56.870 56.100 -0.073 0.000 0.952 43 R CB -1.040 29.219 30.300 -0.069 0.000 0.850 43 R HN 0.424 nan 8.270 nan 0.000 0.433 44 I N 0.270 120.744 120.570 -0.160 0.000 2.163 44 I HA -0.342 3.976 4.170 0.248 0.000 0.243 44 I C 2.475 178.500 176.117 -0.152 0.000 1.085 44 I CA 1.241 62.400 61.300 -0.234 0.000 1.347 44 I CB -0.418 37.288 38.000 -0.489 0.000 1.044 44 I HN 0.111 nan 8.210 nan 0.000 0.408 45 C N 0.262 119.485 119.300 -0.128 0.000 2.432 45 C HA -0.167 4.442 4.460 0.248 0.000 0.277 45 C C 2.729 177.728 174.990 0.015 0.000 1.249 45 C CA 1.082 60.072 59.018 -0.047 0.000 1.725 45 C CB -1.501 26.211 27.740 -0.047 0.000 2.028 45 C HN 0.570 nan 8.230 nan 0.000 0.477 46 N N 0.840 119.531 118.700 -0.015 0.000 2.084 46 N HA -0.162 4.727 4.740 0.248 0.000 0.190 46 N C 1.170 176.677 175.510 -0.006 0.000 1.030 46 N CA 1.552 54.597 53.050 -0.009 0.000 0.849 46 N CB -0.297 38.179 38.487 -0.019 0.000 1.012 46 N HN 0.495 nan 8.380 nan 0.000 0.423 47 D N -0.185 120.210 120.400 -0.008 0.000 2.123 47 D HA -0.180 4.609 4.640 0.248 0.000 0.196 47 D C 1.658 177.965 176.300 0.012 0.000 0.992 47 D CA 0.829 54.824 54.000 -0.007 0.000 0.833 47 D CB -0.474 40.319 40.800 -0.012 0.000 0.954 47 D HN 0.386 nan 8.370 nan 0.000 0.455 48 Y N 1.406 121.649 120.300 -0.094 0.000 2.145 48 Y HA -0.142 4.555 4.550 0.246 0.000 0.286 48 Y C 2.269 178.110 175.900 -0.100 0.000 1.145 48 Y CA 1.094 59.139 58.100 -0.092 0.000 1.148 48 Y CB -0.361 38.050 38.460 -0.081 0.000 0.981 48 Y HN -0.107 nan 8.280 nan 0.000 0.507 49 I N -1.378 119.172 120.570 -0.033 0.000 2.179 49 I HA -0.304 4.015 4.170 0.248 0.000 0.242 49 I C 2.174 178.194 176.117 -0.161 0.000 1.088 49 I CA 1.343 62.576 61.300 -0.111 0.000 1.357 49 I CB -0.562 37.420 38.000 -0.030 0.000 1.051 49 I HN 0.046 nan 8.210 nan 0.000 0.409 50 V N 1.112 120.959 119.914 -0.112 0.000 2.255 50 V HA -0.198 4.071 4.120 0.248 0.000 0.243 50 V C 2.062 178.066 176.094 -0.151 0.000 1.038 50 V CA 1.892 64.136 62.300 -0.094 0.000 1.008 50 V CB -0.769 31.026 31.823 -0.046 0.000 0.645 50 V HN 0.427 nan 8.190 nan 0.000 0.449 51 N N -0.276 118.322 118.700 -0.169 0.000 2.300 51 N HA -0.086 4.803 4.740 0.248 0.000 0.179 51 N C 1.768 177.006 175.510 -0.453 0.000 1.016 51 N CA 0.985 53.913 53.050 -0.204 0.000 0.876 51 N CB -0.039 38.387 38.487 -0.100 0.000 0.979 51 N HN 0.482 nan 8.380 nan 0.000 0.432 52 E N 0.972 120.868 120.200 -0.507 0.000 2.132 52 E HA 0.071 4.570 4.350 0.248 0.000 0.193 52 E C 1.681 177.847 176.600 -0.723 0.000 0.951 52 E CA 0.501 56.530 56.400 -0.618 0.000 0.843 52 E CB -0.124 29.189 29.700 -0.645 0.000 0.807 52 E HN 0.426 nan 8.360 nan 0.000 0.467 53 Q N 0.067 119.485 119.800 -0.638 0.000 2.432 53 Q HA 0.009 4.498 4.340 0.248 0.000 0.205 53 Q C -0.403 175.470 176.000 -0.212 0.000 0.945 53 Q CA 0.135 55.703 55.803 -0.390 0.000 0.924 53 Q CB 0.150 28.701 28.738 -0.310 0.000 1.016 53 Q HN 0.325 nan 8.270 nan 0.000 0.503 54 H N -1.364 117.625 119.070 -0.135 0.000 2.770 54 H HA -0.169 4.535 4.556 0.247 0.000 0.309 54 H C -0.180 175.101 175.328 -0.079 0.000 1.206 54 H CA 0.839 56.833 56.048 -0.090 0.000 1.147 54 H CB -1.694 28.025 29.762 -0.073 0.000 1.422 54 H HN 0.434 nan 8.280 nan 0.000 0.420 55 A N -0.537 122.265 122.820 -0.031 0.000 2.578 55 A HA 0.871 5.340 4.320 0.248 0.000 0.255 55 A C -0.159 177.393 177.584 -0.053 0.000 1.251 55 A CA -0.077 51.934 52.037 -0.043 0.000 0.882 55 A CB 1.958 20.918 19.000 -0.067 0.000 1.416 55 A HN 0.095 nan 8.150 nan 0.000 0.462 56 V N -0.263 119.608 119.914 -0.073 0.000 2.971 56 V HA 0.521 4.790 4.120 0.248 0.000 0.309 56 V C 0.133 176.172 176.094 -0.090 0.000 1.130 56 V CA -0.531 61.728 62.300 -0.068 0.000 0.964 56 V CB 1.969 33.757 31.823 -0.058 0.000 1.029 56 V HN 0.979 nan 8.190 nan 0.000 0.427 57 S N 2.293 117.955 115.700 -0.064 0.000 2.488 57 S HA 0.403 5.021 4.470 0.248 0.000 0.278 57 S C 1.192 175.739 174.600 -0.089 0.000 1.259 57 S CA 0.208 58.365 58.200 -0.072 0.000 1.061 57 S CB 1.188 64.371 63.200 -0.029 0.000 0.910 57 S HN 1.115 nan 8.310 nan 0.000 0.491 58 A N 4.174 126.885 122.820 -0.182 0.000 2.067 58 A HA 0.042 4.510 4.320 0.248 0.000 0.217 58 A C 2.091 179.628 177.584 -0.078 0.000 1.156 58 A CA 0.879 52.786 52.037 -0.216 0.000 0.683 58 A CB -0.865 17.836 19.000 -0.499 0.000 0.808 58 A HN 0.934 nan 8.150 nan 0.000 0.455 59 C N -1.253 118.016 119.300 -0.053 0.000 2.475 59 C HA 0.177 4.786 4.460 0.248 0.000 0.279 59 C C 1.147 176.241 174.990 0.172 0.000 1.322 59 C CA -0.465 58.597 59.018 0.073 0.000 1.734 59 C CB -1.450 26.264 27.740 -0.044 0.000 2.005 59 C HN 0.578 nan 8.230 nan 0.000 0.495 60 L N 2.148 123.446 121.223 0.125 0.000 2.654 60 L HA 0.362 4.851 4.340 0.248 0.000 0.271 60 L C 1.214 178.170 176.870 0.145 0.000 1.169 60 L CA 1.559 56.476 54.840 0.127 0.000 0.947 60 L CB -0.637 41.459 42.059 0.061 0.000 1.232 60 L HN 0.590 nan 8.230 nan 0.000 0.486 61 G N 3.199 112.093 108.800 0.155 0.000 2.199 61 G HA2 -0.366 3.743 3.960 0.248 0.000 0.254 61 G HA3 -0.366 3.743 3.960 0.248 0.000 0.254 61 G C 0.167 175.207 174.900 0.233 0.000 0.982 61 G CA 0.219 45.412 45.100 0.156 0.000 0.632 61 G HN 0.769 nan 8.290 nan 0.000 0.529 62 Y N 2.580 122.962 120.300 0.137 0.000 2.713 62 Y HA 0.344 5.020 4.550 0.210 0.000 0.341 62 Y C 1.403 177.428 175.900 0.208 0.000 1.167 62 Y CA 0.639 58.814 58.100 0.125 0.000 1.503 62 Y CB -0.179 38.327 38.460 0.076 0.000 1.199 62 Y HN 0.465 nan 8.280 nan 0.000 0.525 63 H N 3.075 122.003 119.070 -0.237 0.000 2.861 63 H HA -0.196 4.504 4.556 0.240 0.000 0.289 63 H C 1.359 176.817 175.328 0.218 0.000 1.176 63 H CA 0.986 56.975 56.048 -0.099 0.000 1.146 63 H CB -1.475 28.193 29.762 -0.156 0.000 1.330 63 H HN 1.063 nan 8.280 nan 0.000 0.379 64 G N -1.744 107.237 108.800 0.302 0.000 2.157 64 G HA2 -0.352 3.757 3.960 0.248 0.000 0.239 64 G HA3 -0.352 3.757 3.960 0.248 0.000 0.239 64 G C 0.108 175.172 174.900 0.273 0.000 0.982 64 G CA 0.018 45.301 45.100 0.306 0.000 0.650 64 G HN 0.636 nan 8.290 nan 0.000 0.527 65 Y N 2.607 122.868 120.300 -0.065 0.000 2.620 65 Y HA 0.331 5.036 4.550 0.258 0.000 0.330 65 Y C -0.137 175.606 175.900 -0.261 0.000 1.186 65 Y CA -0.554 57.203 58.100 -0.571 0.000 1.467 65 Y CB 1.069 39.136 38.460 -0.657 0.000 1.262 65 Y HN 0.078 nan 8.280 nan 0.000 0.550 66 P HA -0.079 nan 4.420 nan 0.000 0.225 66 P C -0.334 176.769 177.300 -0.328 0.000 1.156 66 P CA 1.268 64.112 63.100 -0.427 0.000 0.787 66 P CB 0.638 32.108 31.700 -0.383 0.000 0.802 67 K N -0.915 119.228 120.400 -0.428 0.000 2.313 67 K HA 0.382 4.851 4.320 0.248 0.000 0.235 67 K C 1.293 177.965 176.600 0.120 0.000 1.035 67 K CA -0.701 55.530 56.287 -0.092 0.000 0.868 67 K CB 0.908 33.361 32.500 -0.079 0.000 1.232 67 K HN -0.257 nan 8.250 nan 0.000 0.459 68 S N -0.279 115.463 115.700 0.071 0.000 2.446 68 S HA 0.001 4.619 4.470 0.248 0.000 0.225 68 S C 0.885 175.519 174.600 0.056 0.000 1.016 68 S CA 0.163 58.397 58.200 0.057 0.000 0.943 68 S CB 0.053 63.261 63.200 0.014 0.000 0.786 68 S HN 0.486 nan 8.310 nan 0.000 0.508 69 V N -2.140 117.818 119.914 0.074 0.000 3.130 69 V HA 0.652 4.921 4.120 0.248 0.000 0.310 69 V C -0.894 175.250 176.094 0.084 0.000 1.158 69 V CA -1.468 60.856 62.300 0.041 0.000 1.029 69 V CB 1.222 33.054 31.823 0.014 0.000 1.057 69 V HN 0.075 nan 8.190 nan 0.000 0.436 70 C N 2.625 121.938 119.300 0.022 0.000 2.319 70 C HA 0.754 5.363 4.460 0.248 0.000 0.335 70 C C 0.056 175.078 174.990 0.053 0.000 1.274 70 C CA -0.316 58.737 59.018 0.057 0.000 1.806 70 C CB -0.257 27.477 27.740 -0.010 0.000 2.329 70 C HN 0.750 nan 8.230 nan 0.000 0.524 71 I N 3.028 123.637 120.570 0.066 0.000 2.439 71 I HA 0.290 4.609 4.170 0.248 0.000 0.285 71 I C -0.258 175.882 176.117 0.037 0.000 1.021 71 I CA 0.287 61.606 61.300 0.032 0.000 1.091 71 I CB 1.354 39.358 38.000 0.007 0.000 1.242 71 I HN 0.583 nan 8.210 nan 0.000 0.439 72 S N 7.090 122.803 115.700 0.022 0.000 2.478 72 S HA 0.655 5.274 4.470 0.248 0.000 0.312 72 S C -0.333 174.268 174.600 0.002 0.000 1.094 72 S CA -0.530 57.678 58.200 0.013 0.000 1.081 72 S CB 1.545 64.741 63.200 -0.007 0.000 1.007 72 S HN 0.358 nan 8.310 nan 0.000 0.475 73 I N 3.286 123.858 120.570 0.004 0.000 2.404 73 I HA 0.346 4.665 4.170 0.248 0.000 0.293 73 I C 0.585 176.698 176.117 -0.005 0.000 0.992 73 I CA -0.692 60.608 61.300 0.000 0.000 1.149 73 I CB 1.229 39.231 38.000 0.003 0.000 1.315 73 I HN 0.588 nan 8.210 nan 0.000 0.446 74 N N 4.184 122.877 118.700 -0.011 0.000 1.866 74 N HA -0.312 4.577 4.740 0.248 0.000 0.151 74 N C 1.317 176.813 175.510 -0.022 0.000 0.464 74 N CA 2.299 55.339 53.050 -0.016 0.000 1.302 74 N CB -0.726 37.756 38.487 -0.008 0.000 1.343 74 N HN 0.842 nan 8.380 nan 0.000 0.418 75 E N 2.626 122.818 120.200 -0.012 0.000 2.482 75 E HA 0.047 4.545 4.350 0.248 0.000 0.196 75 E C 0.319 176.913 176.600 -0.009 0.000 1.047 75 E CA 0.322 56.715 56.400 -0.011 0.000 0.869 75 E CB -0.296 29.403 29.700 -0.002 0.000 0.836 75 E HN 0.375 nan 8.360 nan 0.000 0.520 76 V N 2.497 122.407 119.914 -0.007 0.000 2.470 76 V HA -0.033 4.236 4.120 0.248 0.000 0.276 76 V C 1.634 177.711 176.094 -0.028 0.000 1.040 76 V CA -0.153 62.145 62.300 -0.004 0.000 1.008 76 V CB 1.322 33.151 31.823 0.011 0.000 0.990 76 V HN 0.012 nan 8.190 nan 0.000 0.477 77 V N 4.216 124.104 119.914 -0.043 0.000 2.407 77 V HA -0.050 4.219 4.120 0.248 0.000 0.245 77 V C 0.845 176.851 176.094 -0.146 0.000 1.041 77 V CA 1.576 63.828 62.300 -0.080 0.000 1.040 77 V CB -0.067 31.716 31.823 -0.066 0.000 0.671 77 V HN 1.086 nan 8.190 nan 0.000 0.455 78 C N -3.192 115.990 119.300 -0.196 0.000 3.259 78 C HA 0.520 5.128 4.460 0.248 0.000 0.344 78 C C 0.375 175.287 174.990 -0.130 0.000 1.401 78 C CA -0.545 58.310 59.018 -0.271 0.000 1.219 78 C CB 0.698 28.049 27.740 -0.647 0.000 1.521 78 C HN 0.699 nan 8.230 nan 0.000 0.455 79 H N -0.646 118.383 119.070 -0.067 0.000 2.921 79 H HA -0.144 4.555 4.556 0.239 0.000 0.281 79 H C 1.012 176.442 175.328 0.169 0.000 1.165 79 H CA 0.521 56.587 56.048 0.031 0.000 1.151 79 H CB -1.344 28.504 29.762 0.144 0.000 1.311 79 H HN 1.259 nan 8.280 nan 0.000 0.361 80 G N 0.992 109.914 108.800 0.204 0.000 2.305 80 G HA2 0.305 4.414 3.960 0.248 0.000 0.243 80 G HA3 0.305 4.414 3.960 0.248 0.000 0.243 80 G C 0.322 175.339 174.900 0.195 0.000 1.288 80 G CA -0.269 44.931 45.100 0.167 0.000 0.901 80 G HN 0.354 nan 8.290 nan 0.000 0.516 81 I N 4.230 124.889 120.570 0.148 0.000 2.312 81 I HA 0.141 4.460 4.170 0.248 0.000 0.291 81 I C -1.865 174.265 176.117 0.021 0.000 1.031 81 I CA -1.774 59.561 61.300 0.058 0.000 1.293 81 I CB 1.616 39.601 38.000 -0.025 0.000 1.403 81 I HN 0.254 nan 8.210 nan 0.000 0.484 82 P HA -0.041 nan 4.420 nan 0.000 0.261 82 P C -1.014 176.273 177.300 -0.022 0.000 1.173 82 P CA 0.379 63.476 63.100 -0.006 0.000 0.760 82 P CB 0.385 32.078 31.700 -0.013 0.000 0.783 83 D N 1.619 122.010 120.400 -0.015 0.000 2.896 83 D HA 0.155 4.944 4.640 0.248 0.000 0.241 83 D C 0.196 176.486 176.300 -0.016 0.000 1.188 83 D CA -0.462 53.529 54.000 -0.015 0.000 0.879 83 D CB 0.907 41.705 40.800 -0.004 0.000 1.553 83 D HN 0.048 nan 8.370 nan 0.000 0.515 84 D N 2.225 122.614 120.400 -0.017 0.000 2.221 84 D HA -0.057 4.732 4.640 0.248 0.000 0.204 84 D C 1.456 177.749 176.300 -0.011 0.000 0.982 84 D CA 1.253 55.243 54.000 -0.016 0.000 0.857 84 D CB 0.099 40.889 40.800 -0.015 0.000 0.934 84 D HN 0.454 nan 8.370 nan 0.000 0.475 85 A N -0.525 122.290 122.820 -0.007 0.000 2.275 85 A HA 0.082 4.551 4.320 0.248 0.000 0.212 85 A C 1.042 178.624 177.584 -0.003 0.000 1.201 85 A CA -0.063 51.971 52.037 -0.004 0.000 0.843 85 A CB 0.107 19.106 19.000 -0.002 0.000 0.873 85 A HN -0.084 nan 8.150 nan 0.000 0.492 86 K N 1.169 121.566 120.400 -0.004 0.000 2.264 86 K HA 0.560 5.029 4.320 0.248 0.000 0.277 86 K C -0.991 175.605 176.600 -0.006 0.000 1.067 86 K CA -0.155 56.131 56.287 -0.002 0.000 0.900 86 K CB -0.028 32.473 32.500 0.001 0.000 1.124 86 K HN 0.308 nan 8.250 nan 0.000 0.469 87 L N 5.355 126.575 121.223 -0.005 0.000 2.322 87 L HA 0.454 4.942 4.340 0.248 0.000 0.279 87 L C 0.054 176.919 176.870 -0.007 0.000 1.036 87 L CA -1.114 53.722 54.840 -0.007 0.000 0.807 87 L CB 1.060 43.116 42.059 -0.005 0.000 1.226 87 L HN 0.387 nan 8.230 nan 0.000 0.433 88 L N 3.423 124.639 121.223 -0.011 0.000 2.417 88 L HA 0.344 4.833 4.340 0.248 0.000 0.268 88 L C 0.150 177.017 176.870 -0.005 0.000 1.158 88 L CA -0.133 54.701 54.840 -0.011 0.000 0.819 88 L CB 0.698 42.745 42.059 -0.020 0.000 1.112 88 L HN 0.689 nan 8.230 nan 0.000 0.458 89 K N 0.066 120.465 120.400 -0.001 0.000 2.480 89 K HA 0.383 4.851 4.320 0.248 0.000 0.258 89 K C -1.230 175.372 176.600 0.004 0.000 0.990 89 K CA -1.057 55.231 56.287 0.001 0.000 0.857 89 K CB 1.628 34.129 32.500 0.002 0.000 1.384 89 K HN 0.313 nan 8.250 nan 0.000 0.446 90 D N -0.075 120.328 120.400 0.005 0.000 2.583 90 D HA 0.150 4.938 4.640 0.248 0.000 0.232 90 D C 1.110 177.416 176.300 0.010 0.000 1.128 90 D CA 2.723 56.728 54.000 0.008 0.000 0.859 90 D CB 0.163 40.968 40.800 0.007 0.000 1.169 90 D HN 0.799 nan 8.370 nan 0.000 0.481 91 G N 3.001 111.809 108.800 0.013 0.000 2.225 91 G HA2 -0.263 3.845 3.960 0.248 0.000 0.254 91 G HA3 -0.263 3.845 3.960 0.248 0.000 0.254 91 G C 0.148 175.056 174.900 0.014 0.000 0.988 91 G CA 0.146 45.255 45.100 0.014 0.000 0.625 91 G HN 0.635 nan 8.290 nan 0.000 0.527 92 D N 0.897 121.305 120.400 0.014 0.000 2.382 92 D HA 0.483 5.272 4.640 0.248 0.000 0.240 92 D C 1.152 177.464 176.300 0.020 0.000 1.146 92 D CA 0.598 54.605 54.000 0.012 0.000 0.897 92 D CB 0.846 41.652 40.800 0.010 0.000 1.197 92 D HN 0.807 nan 8.370 nan 0.000 0.432 93 I N -1.738 118.840 120.570 0.013 0.000 2.433 93 I HA 0.598 4.917 4.170 0.248 0.000 0.292 93 I C -0.961 175.166 176.117 0.017 0.000 1.001 93 I CA -0.886 60.423 61.300 0.016 0.000 1.119 93 I CB 1.794 39.788 38.000 -0.010 0.000 1.289 93 I HN -0.115 nan 8.210 nan 0.000 0.438 94 V N 5.304 125.249 119.914 0.053 0.000 2.638 94 V HA 0.433 4.701 4.120 0.248 0.000 0.306 94 V C -0.477 175.677 176.094 0.099 0.000 1.052 94 V CA -0.574 61.762 62.300 0.059 0.000 0.885 94 V CB 1.779 33.632 31.823 0.050 0.000 0.999 94 V HN 0.887 nan 8.190 nan 0.000 0.424 95 N N 4.288 123.007 118.700 0.032 0.000 2.400 95 N HA 0.557 5.446 4.740 0.248 0.000 0.288 95 N C -1.371 174.176 175.510 0.062 0.000 1.024 95 N CA -0.390 52.665 53.050 0.008 0.000 0.894 95 N CB 1.723 40.161 38.487 -0.081 0.000 1.173 95 N HN 0.673 nan 8.380 nan 0.000 0.487 96 I N 2.087 122.735 120.570 0.129 0.000 2.382 96 I HA 0.145 4.463 4.170 0.248 0.000 0.286 96 I C -0.570 175.587 176.117 0.066 0.000 1.002 96 I CA -0.793 60.566 61.300 0.099 0.000 1.135 96 I CB 1.651 39.726 38.000 0.125 0.000 1.288 96 I HN 0.379 nan 8.210 nan 0.000 0.448 97 D N 6.845 127.265 120.400 0.034 0.000 2.392 97 D HA 0.396 5.185 4.640 0.248 0.000 0.228 97 D C -0.910 175.404 176.300 0.023 0.000 1.074 97 D CA -0.177 53.840 54.000 0.028 0.000 0.838 97 D CB 1.643 42.462 40.800 0.031 0.000 1.067 97 D HN 0.071 nan 8.370 nan 0.000 0.511 98 V N 3.287 123.217 119.914 0.027 0.000 2.581 98 V HA 0.611 4.879 4.120 0.248 0.000 0.303 98 V C 0.138 176.220 176.094 -0.020 0.000 1.041 98 V CA -0.523 61.782 62.300 0.007 0.000 0.907 98 V CB 2.112 33.950 31.823 0.025 0.000 0.994 98 V HN 0.627 nan 8.190 nan 0.000 0.442 99 T N 3.393 117.896 114.554 -0.085 0.000 3.031 99 T HA 0.571 5.070 4.350 0.248 0.000 0.305 99 T C -0.752 173.815 174.700 -0.221 0.000 0.985 99 T CA -0.379 61.597 62.100 -0.207 0.000 1.008 99 T CB 1.592 70.178 68.868 -0.470 0.000 1.005 99 T HN 0.339 nan 8.240 nan 0.000 0.444 100 V N 4.112 123.914 119.914 -0.186 0.000 2.815 100 V HA 0.629 4.897 4.120 0.248 0.000 0.314 100 V C -0.444 175.494 176.094 -0.260 0.000 1.064 100 V CA -0.980 61.214 62.300 -0.177 0.000 0.952 100 V CB 2.106 33.873 31.823 -0.094 0.000 1.020 100 V HN 0.795 nan 8.190 nan 0.000 0.439 101 I N 3.357 123.755 120.570 -0.286 0.000 2.406 101 I HA 0.592 4.911 4.170 0.248 0.000 0.290 101 I C -0.590 175.419 176.117 -0.179 0.000 0.999 101 I CA -0.709 60.367 61.300 -0.373 0.000 1.124 101 I CB 1.878 39.583 38.000 -0.492 0.000 1.289 101 I HN 0.459 nan 8.210 nan 0.000 0.441 102 K N 4.718 125.055 120.400 -0.104 0.000 2.535 102 K HA 0.292 4.761 4.320 0.248 0.000 0.250 102 K C -0.505 176.119 176.600 0.039 0.000 0.948 102 K CA -0.360 55.910 56.287 -0.029 0.000 0.796 102 K CB 1.028 33.518 32.500 -0.017 0.000 1.216 102 K HN 0.508 nan 8.250 nan 0.000 0.432 103 D N 3.600 124.023 120.400 0.039 0.000 2.708 103 D HA -0.191 4.598 4.640 0.248 0.000 0.236 103 D C 0.717 177.121 176.300 0.172 0.000 1.146 103 D CA 2.546 56.600 54.000 0.090 0.000 0.662 103 D CB -1.026 39.832 40.800 0.096 0.000 1.059 103 D HN 1.016 nan 8.370 nan 0.000 0.428 104 G N -1.957 106.871 108.800 0.047 0.000 2.234 104 G HA2 -0.306 3.802 3.960 0.248 0.000 0.260 104 G HA3 -0.306 3.802 3.960 0.248 0.000 0.260 104 G C 0.284 175.042 174.900 -0.235 0.000 0.987 104 G CA 0.317 45.372 45.100 -0.074 0.000 0.625 104 G HN 0.454 nan 8.290 nan 0.000 0.532 105 F N 0.546 120.464 119.950 -0.054 0.000 2.507 105 F HA 0.747 5.424 4.527 0.250 0.000 0.327 105 F C 0.653 176.390 175.800 -0.104 0.000 1.068 105 F CA -1.068 56.933 58.000 0.002 0.000 0.965 105 F CB 1.363 40.377 39.000 0.023 0.000 1.192 105 F HN 0.038 nan 8.300 nan 0.000 0.476 106 H N -0.181 118.935 119.070 0.076 0.000 2.467 106 H HA 0.604 5.341 4.556 0.301 0.000 0.331 106 H C 0.182 175.501 175.328 -0.015 0.000 1.120 106 H CA -0.826 55.189 56.048 -0.055 0.000 1.270 106 H CB 1.298 30.958 29.762 -0.169 0.000 1.466 106 H HN 0.740 nan 8.280 nan 0.000 0.504 107 G N 1.387 110.207 108.800 0.033 0.000 2.626 107 G HA2 0.382 4.490 3.960 0.248 0.000 0.304 107 G HA3 0.382 4.490 3.960 0.248 0.000 0.304 107 G C -1.232 173.668 174.900 0.000 0.000 1.385 107 G CA -0.461 44.656 45.100 0.028 0.000 0.957 107 G HN 0.564 nan 8.290 nan 0.000 0.504 108 D N 0.705 121.130 120.400 0.041 0.000 2.549 108 D HA 0.688 5.477 4.640 0.248 0.000 0.251 108 D C -0.413 175.936 176.300 0.082 0.000 1.153 108 D CA -0.092 53.944 54.000 0.059 0.000 0.861 108 D CB 2.147 43.034 40.800 0.144 0.000 1.207 108 D HN 0.356 nan 8.370 nan 0.000 0.543 109 T N 0.879 115.473 114.554 0.066 0.000 2.802 109 T HA 0.722 5.221 4.350 0.248 0.000 0.311 109 T C -1.673 173.036 174.700 0.015 0.000 1.405 109 T CA -0.375 61.753 62.100 0.047 0.000 1.016 109 T CB 1.012 69.924 68.868 0.074 0.000 1.352 109 T HN 0.410 nan 8.240 nan 0.000 0.498 110 S N 1.517 117.190 115.700 -0.045 0.000 2.588 110 S HA 0.849 5.467 4.470 0.248 0.000 0.269 110 S C -1.666 172.817 174.600 -0.196 0.000 1.157 110 S CA -0.848 57.309 58.200 -0.073 0.000 0.824 110 S CB 1.879 65.044 63.200 -0.057 0.000 1.126 110 S HN 1.163 nan 8.310 nan 0.000 0.464 111 K N 0.209 120.433 120.400 -0.293 0.000 2.548 111 K HA 0.655 5.124 4.320 0.248 0.000 0.282 111 K C -1.320 174.837 176.600 -0.739 0.000 1.006 111 K CA -1.126 54.773 56.287 -0.647 0.000 0.892 111 K CB 1.173 33.386 32.500 -0.478 0.000 1.499 111 K HN 0.477 nan 8.250 nan 0.000 0.433 112 M N 1.525 120.477 119.600 -1.080 0.000 2.367 112 M HA 0.464 5.093 4.480 0.248 0.000 0.339 112 M C -1.160 174.840 176.300 -0.500 0.000 1.177 112 M CA -0.430 54.518 55.300 -0.586 0.000 1.068 112 M CB 0.322 32.628 32.600 -0.490 0.000 1.602 112 M HN 0.605 nan 8.290 nan 0.000 0.457 113 F N 2.413 122.298 119.950 -0.108 0.000 2.540 113 F HA 0.559 5.233 4.527 0.246 0.000 0.317 113 F C -0.078 175.703 175.800 -0.031 0.000 1.104 113 F CA -0.844 57.129 58.000 -0.045 0.000 0.913 113 F CB 1.481 40.458 39.000 -0.038 0.000 1.170 113 F HN 0.263 nan 8.300 nan 0.000 0.450 114 I N 3.873 124.537 120.570 0.157 0.000 2.336 114 I HA 0.341 4.660 4.170 0.248 0.000 0.292 114 I C -0.285 175.887 176.117 0.091 0.000 0.991 114 I CA -0.838 60.517 61.300 0.092 0.000 1.227 114 I CB 1.310 39.346 38.000 0.059 0.000 1.366 114 I HN 0.186 nan 8.210 nan 0.000 0.466 115 V N 5.942 125.893 119.914 0.062 0.000 2.465 115 V HA 0.654 4.922 4.120 0.248 0.000 0.279 115 V C 1.041 177.152 176.094 0.028 0.000 1.045 115 V CA 0.311 62.636 62.300 0.041 0.000 0.938 115 V CB 0.616 32.453 31.823 0.023 0.000 0.986 115 V HN 1.108 nan 8.190 nan 0.000 0.467 116 G N 4.480 113.294 108.800 0.023 0.000 2.596 116 G HA2 -0.326 3.782 3.960 0.248 0.000 0.295 116 G HA3 -0.326 3.782 3.960 0.248 0.000 0.295 116 G C 0.240 175.152 174.900 0.019 0.000 1.240 116 G CA 0.608 45.718 45.100 0.016 0.000 0.985 116 G HN 0.925 nan 8.290 nan 0.000 0.555 117 K N 3.065 123.474 120.400 0.016 0.000 2.349 117 K HA 0.363 4.832 4.320 0.248 0.000 0.289 117 K C -1.868 174.743 176.600 0.019 0.000 1.064 117 K CA -1.054 55.243 56.287 0.016 0.000 0.947 117 K CB 0.802 33.310 32.500 0.013 0.000 1.007 117 K HN 0.363 nan 8.250 nan 0.000 0.478 118 P HA 0.027 nan 4.420 nan 0.000 0.275 118 P C -0.692 176.621 177.300 0.021 0.000 1.227 118 P CA -0.335 62.779 63.100 0.024 0.000 0.781 118 P CB 1.053 32.770 31.700 0.027 0.000 0.906 119 T N -0.099 114.468 114.554 0.020 0.000 2.909 119 T HA 0.232 4.731 4.350 0.248 0.000 0.286 119 T C 1.657 176.372 174.700 0.025 0.000 1.002 119 T CA -0.839 61.273 62.100 0.020 0.000 1.074 119 T CB 0.354 69.233 68.868 0.018 0.000 0.984 119 T HN 0.119 nan 8.240 nan 0.000 0.495 120 I N 1.369 121.955 120.570 0.027 0.000 2.194 120 I HA -0.137 4.182 4.170 0.248 0.000 0.246 120 I C 2.281 178.424 176.117 0.044 0.000 1.093 120 I CA 1.556 62.876 61.300 0.033 0.000 1.355 120 I CB -1.296 36.722 38.000 0.030 0.000 1.046 120 I HN 0.682 nan 8.210 nan 0.000 0.413 121 M N 1.214 120.841 119.600 0.045 0.000 2.132 121 M HA -0.030 4.599 4.480 0.248 0.000 0.263 121 M C 2.185 178.508 176.300 0.038 0.000 1.065 121 M CA 1.895 57.232 55.300 0.061 0.000 1.122 121 M CB -1.312 31.323 32.600 0.058 0.000 1.365 121 M HN 0.170 nan 8.290 nan 0.000 0.411 122 G N -0.499 108.311 108.800 0.018 0.000 2.440 122 G HA2 -0.257 3.852 3.960 0.248 0.000 0.218 122 G HA3 -0.257 3.852 3.960 0.248 0.000 0.218 122 G C 1.484 176.389 174.900 0.009 0.000 1.154 122 G CA 1.016 46.115 45.100 -0.001 0.000 0.767 122 G HN 0.542 nan 8.290 nan 0.000 0.552 123 E N 0.854 121.070 120.200 0.027 0.000 2.110 123 E HA -0.151 4.348 4.350 0.248 0.000 0.193 123 E C 2.427 179.054 176.600 0.045 0.000 0.988 123 E CA 0.921 57.342 56.400 0.034 0.000 0.804 123 E CB -0.243 29.477 29.700 0.034 0.000 0.745 123 E HN 0.528 nan 8.360 nan 0.000 0.458 124 R N 0.209 120.747 120.500 0.063 0.000 2.066 124 R HA -0.134 4.354 4.340 0.248 0.000 0.232 124 R C 2.687 179.058 176.300 0.118 0.000 1.131 124 R CA 1.290 57.457 56.100 0.111 0.000 0.955 124 R CB -0.450 29.947 30.300 0.161 0.000 0.851 124 R HN 0.216 nan 8.270 nan 0.000 0.432 125 L N 1.002 122.228 121.223 0.006 0.000 2.042 125 L HA -0.192 4.296 4.340 0.248 0.000 0.210 125 L C 2.189 179.005 176.870 -0.089 0.000 1.076 125 L CA 1.769 56.461 54.840 -0.246 0.000 0.749 125 L CB -0.699 41.118 42.059 -0.404 0.000 0.893 125 L HN 0.323 nan 8.230 nan 0.000 0.432 126 C N -0.569 118.730 119.300 -0.002 0.000 2.446 126 C HA -0.107 4.502 4.460 0.248 0.000 0.277 126 C C 2.880 177.919 174.990 0.082 0.000 1.275 126 C CA 0.990 60.080 59.018 0.120 0.000 1.727 126 C CB -1.043 26.773 27.740 0.127 0.000 2.010 126 C HN 0.587 nan 8.230 nan 0.000 0.486 127 R N 0.805 121.320 120.500 0.025 0.000 2.073 127 R HA -0.101 4.388 4.340 0.248 0.000 0.234 127 R C 2.012 178.300 176.300 -0.020 0.000 1.134 127 R CA 1.577 57.656 56.100 -0.034 0.000 0.952 127 R CB -0.223 30.088 30.300 0.017 0.000 0.850 127 R HN 0.340 nan 8.270 nan 0.000 0.433 128 I N 0.766 121.397 120.570 0.101 0.000 2.315 128 I HA -0.190 4.129 4.170 0.248 0.000 0.248 128 I C 2.068 178.309 176.117 0.207 0.000 1.117 128 I CA 1.452 62.892 61.300 0.234 0.000 1.404 128 I CB -1.289 36.905 38.000 0.323 0.000 1.071 128 I HN 0.242 nan 8.210 nan 0.000 0.419 129 T N 0.245 114.850 114.554 0.085 0.000 2.746 129 T HA -0.240 4.259 4.350 0.248 0.000 0.267 129 T C 1.858 176.502 174.700 -0.094 0.000 1.039 129 T CA 1.447 63.588 62.100 0.068 0.000 1.142 129 T CB -0.187 68.752 68.868 0.118 0.000 0.866 129 T HN 0.391 nan 8.240 nan 0.000 0.444 130 Q N 0.417 119.946 119.800 -0.452 0.000 2.119 130 Q HA -0.166 4.323 4.340 0.248 0.000 0.201 130 Q C 2.271 177.844 176.000 -0.712 0.000 0.972 130 Q CA 1.383 56.585 55.803 -1.002 0.000 0.847 130 Q CB -0.051 27.715 28.738 -1.621 0.000 0.903 130 Q HN 0.326 nan 8.270 nan 0.000 0.433 131 E N 0.314 120.282 120.200 -0.386 0.000 2.153 131 E HA -0.149 4.349 4.350 0.248 0.000 0.194 131 E C 1.894 178.353 176.600 -0.236 0.000 0.988 131 E CA 1.653 57.907 56.400 -0.244 0.000 0.811 131 E CB -0.240 29.443 29.700 -0.028 0.000 0.746 131 E HN 0.450 nan 8.360 nan 0.000 0.466 132 S N -0.188 115.471 115.700 -0.068 0.000 2.402 132 S HA -0.135 4.483 4.470 0.248 0.000 0.229 132 S C 1.973 176.572 174.600 -0.002 0.000 1.021 132 S CA 1.012 59.205 58.200 -0.011 0.000 0.974 132 S CB -0.485 62.858 63.200 0.238 0.000 0.800 132 S HN 0.317 nan 8.310 nan 0.000 0.484 133 L N 0.464 121.677 121.223 -0.017 0.000 2.056 133 L HA 0.094 4.582 4.340 0.248 0.000 0.207 133 L C 2.251 179.235 176.870 0.191 0.000 1.078 133 L CA 1.690 56.575 54.840 0.075 0.000 0.749 133 L CB -1.232 40.851 42.059 0.039 0.000 0.901 133 L HN 0.199 nan 8.230 nan 0.000 0.433 134 Y N 0.023 120.289 120.300 -0.057 0.000 2.145 134 Y HA -0.229 4.468 4.550 0.245 0.000 0.286 134 Y C 2.665 178.522 175.900 -0.072 0.000 1.145 134 Y CA 1.376 59.440 58.100 -0.060 0.000 1.148 134 Y CB -1.031 37.371 38.460 -0.098 0.000 0.981 134 Y HN 0.291 nan 8.280 nan 0.000 0.507 135 L N -0.271 120.972 121.223 0.034 0.000 2.012 135 L HA -0.230 4.258 4.340 0.248 0.000 0.210 135 L C 2.376 179.254 176.870 0.013 0.000 1.073 135 L CA 1.859 56.661 54.840 -0.063 0.000 0.748 135 L CB -0.541 41.363 42.059 -0.258 0.000 0.891 135 L HN 0.168 nan 8.230 nan 0.000 0.431 136 A N 0.263 123.116 122.820 0.055 0.000 1.877 136 A HA -0.177 4.291 4.320 0.248 0.000 0.216 136 A C 2.168 179.822 177.584 0.117 0.000 1.186 136 A CA 1.789 53.887 52.037 0.102 0.000 0.620 136 A CB -0.869 18.223 19.000 0.152 0.000 0.822 136 A HN 0.540 nan 8.150 nan 0.000 0.443 137 L N -1.037 120.257 121.223 0.118 0.000 2.131 137 L HA -0.161 4.327 4.340 0.248 0.000 0.210 137 L C 2.671 179.585 176.870 0.073 0.000 1.092 137 L CA 1.205 56.099 54.840 0.090 0.000 0.759 137 L CB -0.426 41.670 42.059 0.061 0.000 0.903 137 L HN 0.334 nan 8.230 nan 0.000 0.435 138 R N -0.518 120.019 120.500 0.061 0.000 2.280 138 R HA -0.033 4.456 4.340 0.248 0.000 0.207 138 R C 1.977 178.393 176.300 0.193 0.000 1.043 138 R CA 0.859 57.011 56.100 0.087 0.000 1.006 138 R CB -0.107 30.213 30.300 0.033 0.000 0.885 138 R HN 0.429 nan 8.270 nan 0.000 0.467 139 M N 0.003 119.674 119.600 0.119 0.000 2.501 139 M HA 0.049 4.678 4.480 0.248 0.000 0.261 139 M C 0.267 176.582 176.300 0.026 0.000 1.129 139 M CA 0.243 55.576 55.300 0.055 0.000 1.126 139 M CB 0.744 33.368 32.600 0.041 0.000 1.359 139 M HN -0.209 nan 8.290 nan 0.000 0.471 140 V N 4.111 124.087 119.914 0.104 0.000 2.458 140 V HA 0.012 4.281 4.120 0.248 0.000 0.287 140 V C 0.049 176.186 176.094 0.073 0.000 1.009 140 V CA 0.539 62.906 62.300 0.112 0.000 1.091 140 V CB -1.030 30.879 31.823 0.144 0.000 0.960 140 V HN 0.417 nan 8.190 nan 0.000 0.476 141 K N 4.535 124.950 120.400 0.025 0.000 2.660 141 K HA 0.501 4.970 4.320 0.248 0.000 0.285 141 K C -3.429 173.174 176.600 0.005 0.000 0.997 141 K CA -1.921 54.366 56.287 0.001 0.000 0.861 141 K CB 1.485 33.911 32.500 -0.122 0.000 1.469 141 K HN 0.182 nan 8.250 nan 0.000 0.395 142 P HA 0.024 nan 4.420 nan 0.000 0.265 142 P C 0.640 177.936 177.300 -0.006 0.000 1.187 142 P CA 1.864 64.973 63.100 0.015 0.000 0.766 142 P CB 0.601 32.310 31.700 0.016 0.000 0.820 143 G N 1.881 110.679 108.800 -0.003 0.000 2.268 143 G HA2 -0.271 3.837 3.960 0.248 0.000 0.240 143 G HA3 -0.271 3.837 3.960 0.248 0.000 0.240 143 G C 0.165 175.053 174.900 -0.021 0.000 1.010 143 G CA -0.058 45.034 45.100 -0.014 0.000 0.618 143 G HN 0.600 nan 8.290 nan 0.000 0.516 144 I N 1.772 122.328 120.570 -0.023 0.000 2.581 144 I HA 0.510 4.829 4.170 0.248 0.000 0.288 144 I C 0.283 176.384 176.117 -0.026 0.000 1.047 144 I CA -1.006 60.278 61.300 -0.027 0.000 1.374 144 I CB 0.915 38.897 38.000 -0.030 0.000 1.423 144 I HN 0.204 nan 8.210 nan 0.000 0.549 145 N N 5.810 124.490 118.700 -0.033 0.000 2.473 145 N HA 0.208 5.096 4.740 0.248 0.000 0.291 145 N C 0.743 176.216 175.510 -0.063 0.000 1.083 145 N CA -0.277 52.744 53.050 -0.048 0.000 0.951 145 N CB 1.434 39.895 38.487 -0.044 0.000 1.164 145 N HN 0.716 nan 8.380 nan 0.000 0.480 146 L N 2.510 123.672 121.223 -0.101 0.000 2.191 146 L HA -0.105 4.384 4.340 0.248 0.000 0.212 146 L C 2.487 179.290 176.870 -0.111 0.000 1.103 146 L CA 0.868 55.628 54.840 -0.134 0.000 0.769 146 L CB -0.183 41.745 42.059 -0.218 0.000 0.908 146 L HN 0.597 nan 8.230 nan 0.000 0.438 147 R N 0.524 120.964 120.500 -0.099 0.000 2.096 147 R HA -0.193 4.295 4.340 0.248 0.000 0.235 147 R C 2.045 178.312 176.300 -0.055 0.000 1.127 147 R CA 1.556 57.601 56.100 -0.092 0.000 0.968 147 R CB -0.019 30.236 30.300 -0.075 0.000 0.861 147 R HN 0.440 nan 8.270 nan 0.000 0.440 148 E N 0.238 120.416 120.200 -0.037 0.000 2.051 148 E HA -0.203 4.296 4.350 0.248 0.000 0.192 148 E C 2.069 178.672 176.600 0.005 0.000 0.991 148 E CA 1.583 57.976 56.400 -0.012 0.000 0.799 148 E CB -0.139 29.554 29.700 -0.012 0.000 0.748 148 E HN 0.415 nan 8.360 nan 0.000 0.449 149 I N 0.986 121.557 120.570 0.002 0.000 2.226 149 I HA -0.184 4.134 4.170 0.248 0.000 0.245 149 I C 2.592 178.739 176.117 0.050 0.000 1.100 149 I CA 1.200 62.521 61.300 0.034 0.000 1.374 149 I CB -0.618 37.409 38.000 0.044 0.000 1.057 149 I HN 0.170 nan 8.210 nan 0.000 0.413 150 G N 0.559 109.361 108.800 0.004 0.000 2.418 150 G HA2 -0.229 3.879 3.960 0.248 0.000 0.217 150 G HA3 -0.229 3.879 3.960 0.248 0.000 0.217 150 G C 1.871 176.812 174.900 0.067 0.000 1.158 150 G CA 0.827 45.934 45.100 0.011 0.000 0.771 150 G HN 0.490 nan 8.290 nan 0.000 0.545 151 A N 1.102 123.947 122.820 0.041 0.000 1.933 151 A HA 0.288 4.756 4.320 0.248 0.000 0.218 151 A C 2.796 180.439 177.584 0.098 0.000 1.175 151 A CA 2.198 54.277 52.037 0.069 0.000 0.628 151 A CB -0.704 18.320 19.000 0.041 0.000 0.814 151 A HN 0.749 nan 8.150 nan 0.000 0.444 152 A N -0.071 122.803 122.820 0.090 0.000 1.898 152 A HA -0.036 4.433 4.320 0.248 0.000 0.216 152 A C 2.113 179.793 177.584 0.159 0.000 1.181 152 A CA 1.406 53.507 52.037 0.107 0.000 0.620 152 A CB -0.567 18.478 19.000 0.074 0.000 0.819 152 A HN 0.488 nan 8.150 nan 0.000 0.442 153 I N -0.596 120.074 120.570 0.167 0.000 2.142 153 I HA -0.332 3.986 4.170 0.248 0.000 0.240 153 I C 2.846 179.117 176.117 0.256 0.000 1.078 153 I CA 1.968 63.400 61.300 0.220 0.000 1.343 153 I CB -0.415 37.726 38.000 0.235 0.000 1.046 153 I HN 0.546 nan 8.210 nan 0.000 0.405 154 Q N 1.498 121.433 119.800 0.224 0.000 2.061 154 Q HA -0.299 4.190 4.340 0.248 0.000 0.204 154 Q C 2.277 178.377 176.000 0.168 0.000 0.984 154 Q CA 2.023 57.950 55.803 0.205 0.000 0.846 154 Q CB -0.088 28.776 28.738 0.211 0.000 0.902 154 Q HN 0.344 nan 8.270 nan 0.000 0.421 155 K N -0.532 119.964 120.400 0.161 0.000 2.032 155 K HA -0.202 4.267 4.320 0.248 0.000 0.209 155 K C 1.939 178.627 176.600 0.148 0.000 1.048 155 K CA 1.514 57.880 56.287 0.131 0.000 0.927 155 K CB -0.343 32.231 32.500 0.124 0.000 0.712 155 K HN 0.253 nan 8.250 nan 0.000 0.441 156 F N 1.117 121.103 119.950 0.059 0.000 2.075 156 F HA -0.190 4.486 4.527 0.247 0.000 0.297 156 F C 1.858 177.692 175.800 0.056 0.000 1.113 156 F CA 1.281 59.312 58.000 0.051 0.000 1.218 156 F CB -0.430 38.607 39.000 0.061 0.000 0.984 156 F HN -0.198 nan 8.300 nan 0.000 0.472 157 V N 0.727 120.711 119.914 0.116 0.000 2.287 157 V HA -0.313 3.955 4.120 0.248 0.000 0.248 157 V C 2.214 178.290 176.094 -0.030 0.000 1.053 157 V CA 2.419 64.756 62.300 0.062 0.000 1.027 157 V CB -0.766 31.179 31.823 0.204 0.000 0.646 157 V HN 0.375 nan 8.190 nan 0.000 0.447 158 E N 0.241 120.438 120.200 -0.004 0.000 2.204 158 E HA -0.095 4.403 4.350 0.248 0.000 0.194 158 E C 2.198 178.723 176.600 -0.125 0.000 0.989 158 E CA 1.000 57.379 56.400 -0.037 0.000 0.824 158 E CB -0.276 29.430 29.700 0.010 0.000 0.756 158 E HN 0.607 nan 8.360 nan 0.000 0.477 159 A N 1.389 124.112 122.820 -0.161 0.000 2.121 159 A HA -0.141 4.327 4.320 0.248 0.000 0.218 159 A C 1.677 179.082 177.584 -0.298 0.000 1.154 159 A CA 0.950 52.872 52.037 -0.191 0.000 0.679 159 A CB -0.001 18.896 19.000 -0.173 0.000 0.795 159 A HN 0.015 nan 8.150 nan 0.000 0.458 160 E N -1.360 118.583 120.200 -0.428 0.000 2.474 160 E HA 0.206 4.705 4.350 0.248 0.000 0.195 160 E C 1.247 177.355 176.600 -0.819 0.000 1.039 160 E CA 0.619 56.633 56.400 -0.644 0.000 0.881 160 E CB 0.009 29.232 29.700 -0.796 0.000 0.970 160 E HN 0.737 nan 8.360 nan 0.000 0.486 161 G N 0.989 109.499 108.800 -0.484 0.000 2.176 161 G HA2 -0.267 3.842 3.960 0.248 0.000 0.253 161 G HA3 -0.267 3.842 3.960 0.248 0.000 0.253 161 G C 0.105 174.889 174.900 -0.193 0.000 0.979 161 G CA 0.131 45.029 45.100 -0.336 0.000 0.641 161 G HN 0.140 nan 8.290 nan 0.000 0.530 162 F N 1.541 121.462 119.950 -0.049 0.000 2.364 162 F HA 0.793 5.469 4.527 0.248 0.000 0.316 162 F C 1.024 176.815 175.800 -0.015 0.000 1.133 162 F CA -1.154 56.828 58.000 -0.029 0.000 1.051 162 F CB 1.304 40.287 39.000 -0.029 0.000 1.342 162 F HN 0.375 nan 8.300 nan 0.000 0.507 163 S N -0.743 115.090 115.700 0.222 0.000 2.599 163 S HA 0.808 5.427 4.470 0.248 0.000 0.287 163 S C -1.399 173.261 174.600 0.099 0.000 1.105 163 S CA -0.849 57.421 58.200 0.116 0.000 0.899 163 S CB 1.595 64.836 63.200 0.070 0.000 1.100 163 S HN 0.319 nan 8.310 nan 0.000 0.482 164 V N 2.241 122.203 119.914 0.080 0.000 2.394 164 V HA 0.360 4.628 4.120 0.248 0.000 0.282 164 V C -0.046 176.075 176.094 0.044 0.000 1.031 164 V CA -0.775 61.581 62.300 0.092 0.000 0.881 164 V CB 1.497 33.415 31.823 0.159 0.000 0.982 164 V HN 0.833 nan 8.190 nan 0.000 0.451 165 V N 7.176 127.135 119.914 0.076 0.000 2.585 165 V HA 0.129 4.398 4.120 0.248 0.000 0.296 165 V C 1.466 177.601 176.094 0.068 0.000 1.035 165 V CA -0.001 62.343 62.300 0.074 0.000 1.084 165 V CB 0.693 32.599 31.823 0.138 0.000 0.953 165 V HN 0.819 nan 8.190 nan 0.000 0.483 166 R N 3.115 123.579 120.500 -0.059 0.000 2.156 166 R HA 0.031 4.520 4.340 0.248 0.000 0.207 166 R C 1.707 177.998 176.300 -0.016 0.000 1.040 166 R CA 0.459 56.463 56.100 -0.160 0.000 1.013 166 R CB 0.012 30.085 30.300 -0.377 0.000 0.931 166 R HN 0.711 nan 8.270 nan 0.000 0.465 167 E N -0.267 119.878 120.200 -0.092 0.000 2.338 167 E HA -0.063 4.436 4.350 0.248 0.000 0.197 167 E C -0.361 175.869 176.600 -0.617 0.000 1.007 167 E CA 0.897 57.094 56.400 -0.339 0.000 0.849 167 E CB -0.020 29.400 29.700 -0.466 0.000 0.774 167 E HN 0.258 nan 8.360 nan 0.000 0.506 168 Y N -1.117 119.252 120.300 0.115 0.000 2.499 168 Y HA 0.480 5.169 4.550 0.232 0.000 0.347 168 Y C 0.049 176.090 175.900 0.236 0.000 0.987 168 Y CA -1.438 56.749 58.100 0.146 0.000 1.044 168 Y CB 1.505 40.025 38.460 0.099 0.000 1.245 168 Y HN -0.024 nan 8.280 nan 0.000 0.461 169 C N -0.829 118.693 119.300 0.370 0.000 3.323 169 C HA 0.983 5.591 4.460 0.248 0.000 0.324 169 C C 0.562 175.765 174.990 0.354 0.000 1.428 169 C CA -0.849 58.330 59.018 0.269 0.000 1.368 169 C CB 1.119 28.898 27.740 0.066 0.000 1.731 169 C HN 1.113 nan 8.230 nan 0.000 0.455 170 G N -0.116 108.787 108.800 0.172 0.000 2.616 170 G HA2 0.619 4.728 3.960 0.248 0.000 0.268 170 G HA3 0.619 4.728 3.960 0.248 0.000 0.268 170 G C -0.761 174.245 174.900 0.177 0.000 1.213 170 G CA 0.215 45.431 45.100 0.194 0.000 0.926 170 G HN 1.537 nan 8.290 nan 0.000 0.523 171 H N -3.546 115.645 119.070 0.202 0.000 3.037 171 H HA 0.584 5.314 4.556 0.290 0.000 0.336 171 H C 0.172 175.621 175.328 0.203 0.000 1.323 171 H CA -0.645 55.502 56.048 0.164 0.000 1.159 171 H CB 0.493 30.376 29.762 0.201 0.000 1.882 171 H HN 0.822 nan 8.280 nan 0.000 0.535 172 G N 0.232 109.200 108.800 0.280 0.000 2.636 172 G HA2 0.423 4.532 3.960 0.248 0.000 0.246 172 G HA3 0.423 4.532 3.960 0.248 0.000 0.246 172 G C -0.632 174.447 174.900 0.299 0.000 1.216 172 G CA -0.128 45.132 45.100 0.266 0.000 0.854 172 G HN 0.886 nan 8.290 nan 0.000 0.572 173 I N -0.128 120.577 120.570 0.224 0.000 2.842 173 I HA 0.653 4.972 4.170 0.248 0.000 0.297 173 I C 0.318 176.533 176.117 0.163 0.000 1.380 173 I CA 0.072 61.481 61.300 0.182 0.000 1.018 173 I CB 1.863 39.974 38.000 0.185 0.000 1.311 173 I HN 0.958 nan 8.210 nan 0.000 0.439 174 G N 5.036 113.915 108.800 0.131 0.000 2.667 174 G HA2 0.113 4.222 3.960 0.248 0.000 0.081 174 G HA3 0.113 4.222 3.960 0.248 0.000 0.081 174 G C 0.158 175.081 174.900 0.039 0.000 1.105 174 G CA -0.382 44.848 45.100 0.217 0.000 1.326 174 G HN 0.520 nan 8.290 nan 0.000 0.603 175 R N 0.553 120.912 120.500 -0.234 0.000 2.235 175 R HA 0.200 4.689 4.340 0.248 0.000 0.213 175 R C 1.268 177.557 176.300 -0.019 0.000 1.059 175 R CA 0.799 56.705 56.100 -0.324 0.000 0.997 175 R CB -0.026 30.034 30.300 -0.401 0.000 0.884 175 R HN 0.403 nan 8.270 nan 0.000 0.462 176 G N -1.091 107.658 108.800 -0.086 0.000 2.417 176 G HA2 0.188 4.297 3.960 0.248 0.000 0.334 176 G HA3 0.188 4.297 3.960 0.248 0.000 0.334 176 G C -0.269 174.340 174.900 -0.485 0.000 1.150 176 G CA -0.648 44.375 45.100 -0.128 0.000 0.923 176 G HN -0.042 nan 8.290 nan 0.000 0.485 177 F N 0.748 120.246 119.950 -0.755 0.000 2.074 177 F HA 0.114 4.802 4.527 0.268 0.000 0.293 177 F C 0.874 176.250 175.800 -0.707 0.000 1.116 177 F CA 0.725 58.149 58.000 -0.959 0.000 1.212 177 F CB -0.369 38.158 39.000 -0.788 0.000 0.998 177 F HN 0.399 nan 8.300 nan 0.000 0.471 178 H N 0.585 119.577 119.070 -0.130 0.000 2.691 178 H HA 0.386 4.937 4.556 -0.008 0.000 0.281 178 H C -0.445 174.891 175.328 0.014 0.000 1.121 178 H CA -0.567 55.358 56.048 -0.205 0.000 1.254 178 H CB 0.398 29.928 29.762 -0.387 0.000 1.390 178 H HN 0.222 nan 8.280 nan 0.000 0.491 179 E N 1.431 121.735 120.200 0.175 0.000 2.285 179 E HA 0.271 4.770 4.350 0.248 0.000 0.254 179 E C -0.248 176.443 176.600 0.152 0.000 1.011 179 E CA -1.058 55.428 56.400 0.143 0.000 0.873 179 E CB 1.648 31.421 29.700 0.121 0.000 1.229 179 E HN 0.509 nan 8.360 nan 0.000 0.422 180 E N 1.837 122.101 120.200 0.107 0.000 2.373 180 E HA 0.144 4.643 4.350 0.248 0.000 0.263 180 E C -2.035 174.613 176.600 0.080 0.000 1.073 180 E CA -1.461 54.986 56.400 0.078 0.000 0.894 180 E CB 0.610 30.340 29.700 0.049 0.000 1.008 180 E HN 0.246 nan 8.360 nan 0.000 0.420 181 P HA 0.120 nan 4.420 nan 0.000 0.287 181 P C -1.133 176.162 177.300 -0.009 0.000 1.296 181 P CA -0.586 62.502 63.100 -0.020 0.000 0.811 181 P CB 0.875 32.515 31.700 -0.100 0.000 1.211 182 Q N -0.436 119.344 119.800 -0.034 0.000 2.243 182 Q HA 0.412 4.901 4.340 0.248 0.000 0.252 182 Q C -0.705 175.221 176.000 -0.123 0.000 0.909 182 Q CA -0.693 55.097 55.803 -0.022 0.000 0.922 182 Q CB 1.309 30.035 28.738 -0.021 0.000 1.215 182 Q HN 0.149 nan 8.270 nan 0.000 0.427 183 V N 4.576 124.409 119.914 -0.134 0.000 2.266 183 V HA 0.168 4.436 4.120 0.248 0.000 0.271 183 V C -0.498 175.361 176.094 -0.391 0.000 1.032 183 V CA -0.560 61.588 62.300 -0.253 0.000 0.806 183 V CB 0.302 32.003 31.823 -0.202 0.000 1.052 183 V HN 0.594 nan 8.190 nan 0.000 0.449 184 L N 3.502 124.504 121.223 -0.368 0.000 2.439 184 L HA 0.303 4.792 4.340 0.248 0.000 0.269 184 L C 0.918 177.528 176.870 -0.433 0.000 1.179 184 L CA 0.546 55.126 54.840 -0.433 0.000 0.828 184 L CB -0.053 41.644 42.059 -0.602 0.000 1.106 184 L HN 0.566 nan 8.230 nan 0.000 0.467 185 H N 1.711 120.845 119.070 0.107 0.000 2.524 185 H HA 0.308 5.013 4.556 0.248 0.000 0.299 185 H C -1.115 174.367 175.328 0.255 0.000 1.074 185 H CA -0.197 55.953 56.048 0.169 0.000 1.115 185 H CB -0.222 29.665 29.762 0.208 0.000 1.522 185 H HN 0.548 nan 8.280 nan 0.000 0.543 186 Y N -3.303 117.058 120.300 0.102 0.000 2.670 186 Y HA 0.363 5.060 4.550 0.245 0.000 0.334 186 Y C -1.354 174.572 175.900 0.042 0.000 1.185 186 Y CA -1.957 56.193 58.100 0.083 0.000 1.053 186 Y CB 0.950 39.459 38.460 0.081 0.000 1.298 186 Y HN -0.143 nan 8.280 nan 0.000 0.459 187 D N 1.471 121.944 120.400 0.123 0.000 2.343 187 D HA 0.379 5.167 4.640 0.248 0.000 0.255 187 D C -0.868 175.433 176.300 0.002 0.000 1.187 187 D CA 0.537 54.543 54.000 0.010 0.000 0.875 187 D CB 1.051 41.892 40.800 0.067 0.000 1.136 187 D HN 0.745 nan 8.370 nan 0.000 0.469 188 S N 2.906 118.520 115.700 -0.142 0.000 2.521 188 S HA 0.354 4.972 4.470 0.248 0.000 0.295 188 S C 0.793 175.361 174.600 -0.053 0.000 1.098 188 S CA -0.820 57.330 58.200 -0.083 0.000 0.999 188 S CB 1.032 64.101 63.200 -0.218 0.000 1.034 188 S HN 0.521 nan 8.310 nan 0.000 0.483 189 R N 2.054 122.549 120.500 -0.008 0.000 2.280 189 R HA 0.053 4.541 4.340 0.248 0.000 0.207 189 R C 1.666 177.952 176.300 -0.024 0.000 1.043 189 R CA 0.746 56.839 56.100 -0.011 0.000 1.006 189 R CB 0.054 30.357 30.300 0.005 0.000 0.885 189 R HN 0.720 nan 8.270 nan 0.000 0.467 190 E N 0.830 121.010 120.200 -0.033 0.000 2.250 190 E HA -0.016 4.482 4.350 0.248 0.000 0.192 190 E C -0.260 176.304 176.600 -0.059 0.000 0.986 190 E CA 0.415 56.792 56.400 -0.037 0.000 0.849 190 E CB 0.442 30.123 29.700 -0.030 0.000 0.797 190 E HN 0.067 nan 8.360 nan 0.000 0.482 191 T N 1.808 116.310 114.554 -0.088 0.000 2.799 191 T HA 0.092 4.591 4.350 0.248 0.000 0.296 191 T C -0.107 174.544 174.700 -0.081 0.000 0.947 191 T CA -0.024 62.013 62.100 -0.105 0.000 1.141 191 T CB 0.334 69.110 68.868 -0.155 0.000 0.891 191 T HN 0.027 nan 8.240 nan 0.000 0.533 192 N N 3.391 122.047 118.700 -0.074 0.000 2.732 192 N HA 0.260 5.149 4.740 0.248 0.000 0.247 192 N C -1.785 173.688 175.510 -0.062 0.000 1.305 192 N CA -0.315 52.700 53.050 -0.059 0.000 0.762 192 N CB 0.875 39.337 38.487 -0.042 0.000 1.361 192 N HN 0.304 nan 8.380 nan 0.000 0.545 193 V N 2.401 122.269 119.914 -0.076 0.000 2.488 193 V HA 0.392 4.661 4.120 0.248 0.000 0.293 193 V C -0.128 175.922 176.094 -0.072 0.000 1.027 193 V CA -0.799 61.453 62.300 -0.079 0.000 0.862 193 V CB 1.860 33.612 31.823 -0.118 0.000 1.008 193 V HN 0.204 nan 8.190 nan 0.000 0.428 194 V N 6.129 126.016 119.914 -0.046 0.000 2.461 194 V HA 0.359 4.628 4.120 0.248 0.000 0.275 194 V C 0.401 176.484 176.094 -0.018 0.000 1.047 194 V CA -0.412 61.870 62.300 -0.031 0.000 0.955 194 V CB 1.386 33.198 31.823 -0.019 0.000 0.988 194 V HN 0.631 nan 8.190 nan 0.000 0.471 195 L N 5.455 126.674 121.223 -0.006 0.000 2.461 195 L HA 0.351 4.840 4.340 0.248 0.000 0.272 195 L C 0.250 177.146 176.870 0.045 0.000 1.197 195 L CA 0.175 55.038 54.840 0.038 0.000 0.836 195 L CB 0.327 42.436 42.059 0.083 0.000 1.105 195 L HN 0.630 nan 8.230 nan 0.000 0.477 196 K N 2.730 123.170 120.400 0.067 0.000 2.469 196 K HA 0.452 4.920 4.320 0.248 0.000 0.254 196 K C -2.589 174.050 176.600 0.065 0.000 0.939 196 K CA -1.921 54.398 56.287 0.053 0.000 0.812 196 K CB 1.937 34.463 32.500 0.043 0.000 1.301 196 K HN 0.201 nan 8.250 nan 0.000 0.433 197 P HA -0.034 nan 4.420 nan 0.000 0.266 197 P C 0.584 177.910 177.300 0.043 0.000 1.195 197 P CA 0.965 64.089 63.100 0.040 0.000 0.768 197 P CB 0.533 32.249 31.700 0.026 0.000 0.838 198 G N 1.345 110.167 108.800 0.037 0.000 2.217 198 G HA2 -0.266 3.843 3.960 0.248 0.000 0.246 198 G HA3 -0.266 3.843 3.960 0.248 0.000 0.246 198 G C 0.200 175.139 174.900 0.064 0.000 0.990 198 G CA -0.267 44.856 45.100 0.038 0.000 0.627 198 G HN 0.456 nan 8.290 nan 0.000 0.522 199 M N 2.288 121.946 119.600 0.097 0.000 2.228 199 M HA 0.441 5.069 4.480 0.248 0.000 0.351 199 M C 0.684 177.067 176.300 0.137 0.000 1.233 199 M CA 0.909 56.307 55.300 0.164 0.000 1.129 199 M CB 0.910 33.662 32.600 0.253 0.000 1.604 199 M HN 0.410 nan 8.290 nan 0.000 0.457 200 T N 1.532 116.177 114.554 0.152 0.000 2.809 200 T HA 0.779 5.277 4.350 0.248 0.000 0.284 200 T C -0.783 174.010 174.700 0.155 0.000 0.992 200 T CA -0.749 61.375 62.100 0.041 0.000 0.957 200 T CB 0.727 69.626 68.868 0.052 0.000 0.942 200 T HN 0.579 nan 8.240 nan 0.000 0.439 201 F N -0.741 119.222 119.950 0.022 0.000 2.789 201 F HA 0.860 5.524 4.527 0.229 0.000 0.319 201 F C -0.477 175.294 175.800 -0.048 0.000 1.168 201 F CA -1.157 56.833 58.000 -0.015 0.000 0.934 201 F CB 0.947 39.942 39.000 -0.007 0.000 1.375 201 F HN 0.691 nan 8.300 nan 0.000 0.480 202 T N -0.526 114.110 114.554 0.136 0.000 2.940 202 T HA 0.827 5.326 4.350 0.248 0.000 0.288 202 T C -0.886 173.970 174.700 0.260 0.000 1.033 202 T CA -0.658 61.469 62.100 0.046 0.000 1.033 202 T CB 1.682 70.435 68.868 -0.191 0.000 1.079 202 T HN 0.727 nan 8.240 nan 0.000 0.496 203 I N 1.999 122.721 120.570 0.254 0.000 2.478 203 I HA 0.377 4.696 4.170 0.248 0.000 0.287 203 I C -0.399 175.885 176.117 0.277 0.000 1.042 203 I CA -0.709 60.812 61.300 0.368 0.000 1.067 203 I CB 1.935 40.135 38.000 0.333 0.000 1.233 203 I HN 0.950 nan 8.210 nan 0.000 0.431 204 E N 6.505 126.897 120.200 0.320 0.000 3.711 204 E HA 0.258 4.756 4.350 0.248 0.000 0.267 204 E C -2.875 173.511 176.600 -0.356 0.000 1.198 204 E CA -1.592 54.834 56.400 0.043 0.000 1.150 204 E CB 0.718 30.511 29.700 0.155 0.000 1.297 204 E HN 0.209 nan 8.360 nan 0.000 0.399 205 P HA -0.047 nan 4.420 nan 0.000 0.264 205 P C -0.395 176.774 177.300 -0.218 0.000 1.193 205 P CA 0.343 63.018 63.100 -0.708 0.000 0.763 205 P CB 0.735 32.240 31.700 -0.325 0.000 0.810 206 M N 3.339 122.878 119.600 -0.102 0.000 2.101 206 M HA 0.299 4.928 4.480 0.248 0.000 0.340 206 M C -0.550 175.754 176.300 0.007 0.000 1.057 206 M CA -0.752 54.536 55.300 -0.021 0.000 0.984 206 M CB 1.700 34.317 32.600 0.028 0.000 1.560 206 M HN 0.060 nan 8.290 nan 0.000 0.435 207 V N 3.995 123.898 119.914 -0.019 0.000 2.495 207 V HA 0.458 4.727 4.120 0.248 0.000 0.298 207 V C -0.353 175.689 176.094 -0.086 0.000 1.031 207 V CA -0.995 61.292 62.300 -0.022 0.000 0.871 207 V CB 1.831 33.639 31.823 -0.024 0.000 0.988 207 V HN 0.738 nan 8.190 nan 0.000 0.432 208 N N 2.495 121.166 118.700 -0.047 0.000 2.456 208 N HA 0.554 5.443 4.740 0.248 0.000 0.296 208 N C 0.849 176.309 175.510 -0.083 0.000 1.102 208 N CA -0.132 52.879 53.050 -0.065 0.000 0.924 208 N CB 2.094 40.578 38.487 -0.005 0.000 1.186 208 N HN 0.702 nan 8.380 nan 0.000 0.492 209 A N 1.149 123.893 122.820 -0.127 0.000 1.968 209 A HA 0.154 4.623 4.320 0.248 0.000 0.217 209 A C 1.275 178.961 177.584 0.169 0.000 1.169 209 A CA 1.608 53.631 52.037 -0.024 0.000 0.638 209 A CB -0.567 18.400 19.000 -0.055 0.000 0.812 209 A HN 0.641 nan 8.150 nan 0.000 0.446 210 G N -0.512 108.334 108.800 0.077 0.000 3.227 210 G HA2 0.409 4.518 3.960 0.248 0.000 0.171 210 G HA3 0.409 4.518 3.960 0.248 0.000 0.171 210 G C -0.089 174.848 174.900 0.062 0.000 1.463 210 G CA -0.576 44.567 45.100 0.071 0.000 1.016 210 G HN 0.336 nan 8.290 nan 0.000 0.594 211 K N 0.492 120.914 120.400 0.037 0.000 2.126 211 K HA 0.171 4.639 4.320 0.248 0.000 0.257 211 K C 1.420 178.032 176.600 0.021 0.000 1.007 211 K CA -0.180 56.123 56.287 0.026 0.000 0.928 211 K CB 1.536 34.045 32.500 0.016 0.000 1.013 211 K HN 0.557 nan 8.250 nan 0.000 0.473 212 K N 0.374 120.780 120.400 0.011 0.000 2.217 212 K HA -0.061 4.408 4.320 0.248 0.000 0.202 212 K C -0.233 176.367 176.600 -0.000 0.000 1.051 212 K CA 0.941 57.228 56.287 0.001 0.000 0.952 212 K CB 0.071 32.556 32.500 -0.025 0.000 0.736 212 K HN 0.347 nan 8.250 nan 0.000 0.453 213 E N 1.951 122.150 120.200 -0.002 0.000 2.452 213 E HA 0.064 4.563 4.350 0.248 0.000 0.261 213 E C 0.164 176.773 176.600 0.015 0.000 0.987 213 E CA 0.237 56.638 56.400 0.001 0.000 0.926 213 E CB 0.450 30.149 29.700 -0.001 0.000 0.934 213 E HN 0.464 nan 8.360 nan 0.000 0.452 214 I N -1.063 119.522 120.570 0.024 0.000 3.170 214 I HA 0.701 5.020 4.170 0.248 0.000 0.312 214 I C -0.442 175.697 176.117 0.038 0.000 1.085 214 I CA -1.323 60.002 61.300 0.041 0.000 0.999 214 I CB 1.985 40.034 38.000 0.081 0.000 1.233 214 I HN 0.068 nan 8.210 nan 0.000 0.467 215 R N 1.377 121.904 120.500 0.044 0.000 2.604 215 R HA 0.505 4.994 4.340 0.248 0.000 0.281 215 R C -1.352 174.980 176.300 0.053 0.000 1.020 215 R CA -0.733 55.390 56.100 0.039 0.000 0.899 215 R CB 2.337 32.653 30.300 0.027 0.000 1.205 215 R HN 0.780 nan 8.270 nan 0.000 0.450 216 T N 3.590 118.175 114.554 0.051 0.000 2.829 216 T HA 0.413 4.912 4.350 0.248 0.000 0.282 216 T C 0.853 175.580 174.700 0.044 0.000 0.990 216 T CA -0.651 61.487 62.100 0.063 0.000 1.028 216 T CB 0.953 69.857 68.868 0.060 0.000 0.951 216 T HN 0.155 nan 8.240 nan 0.000 0.460 217 M N 2.030 121.665 119.600 0.057 0.000 2.055 217 M HA 0.288 4.917 4.480 0.248 0.000 0.279 217 M C 1.253 177.570 176.300 0.028 0.000 1.236 217 M CA -0.056 55.271 55.300 0.046 0.000 1.074 217 M CB -0.063 32.575 32.600 0.063 0.000 1.394 217 M HN 0.515 nan 8.290 nan 0.000 0.492 218 K N 0.710 121.123 120.400 0.022 0.000 2.504 218 K HA -0.017 4.452 4.320 0.248 0.000 0.199 218 K C 0.080 176.685 176.600 0.009 0.000 1.028 218 K CA 0.202 56.493 56.287 0.006 0.000 1.164 218 K CB -0.158 32.345 32.500 0.005 0.000 0.877 218 K HN 0.504 nan 8.250 nan 0.000 0.508 219 D N -0.767 119.653 120.400 0.033 0.000 2.369 219 D HA 0.045 4.833 4.640 0.248 0.000 0.211 219 D C 1.107 177.415 176.300 0.013 0.000 1.077 219 D CA 0.216 54.253 54.000 0.061 0.000 0.842 219 D CB 0.260 41.133 40.800 0.121 0.000 0.947 219 D HN 0.140 nan 8.370 nan 0.000 0.509 220 G N -0.441 108.310 108.800 -0.082 0.000 2.168 220 G HA2 -0.324 3.784 3.960 0.248 0.000 0.263 220 G HA3 -0.324 3.784 3.960 0.248 0.000 0.263 220 G C 0.410 174.995 174.900 -0.524 0.000 0.977 220 G CA 0.618 45.529 45.100 -0.315 0.000 0.659 220 G HN 0.444 nan 8.290 nan 0.000 0.533 221 W N -0.953 120.422 121.300 0.124 0.000 4.977 221 W HA 0.274 5.075 4.660 0.234 0.000 0.185 221 W C 1.200 177.845 176.519 0.210 0.000 1.003 221 W CA 0.370 57.839 57.345 0.206 0.000 1.997 221 W CB -0.114 29.482 29.460 0.226 0.000 0.712 221 W HN 0.155 nan 8.180 nan 0.000 1.014 222 T N 3.035 117.823 114.554 0.392 0.000 2.908 222 T HA 0.255 4.754 4.350 0.248 0.000 0.301 222 T C -0.153 174.644 174.700 0.162 0.000 1.019 222 T CA 0.382 62.629 62.100 0.245 0.000 1.152 222 T CB 0.794 69.763 68.868 0.167 0.000 0.966 222 T HN -0.292 nan 8.240 nan 0.000 0.540 223 V N 4.537 124.513 119.914 0.103 0.000 2.540 223 V HA 0.514 4.782 4.120 0.248 0.000 0.302 223 V C 0.083 176.194 176.094 0.028 0.000 1.035 223 V CA -0.825 61.509 62.300 0.057 0.000 0.873 223 V CB 1.968 33.790 31.823 -0.001 0.000 0.992 223 V HN 0.769 nan 8.190 nan 0.000 0.428 224 K N 1.225 121.645 120.400 0.035 0.000 2.395 224 K HA 0.652 5.121 4.320 0.248 0.000 0.245 224 K C -0.300 176.313 176.600 0.022 0.000 1.017 224 K CA -0.810 55.489 56.287 0.021 0.000 0.852 224 K CB 2.235 34.749 32.500 0.024 0.000 1.311 224 K HN 0.796 nan 8.250 nan 0.000 0.452 225 T N -1.360 113.202 114.554 0.012 0.000 2.907 225 T HA 0.113 4.611 4.350 0.248 0.000 0.298 225 T C 1.050 175.759 174.700 0.015 0.000 1.017 225 T CA -0.447 61.661 62.100 0.013 0.000 1.118 225 T CB 1.342 70.213 68.868 0.005 0.000 0.948 225 T HN 0.645 nan 8.240 nan 0.000 0.531 226 K N 1.143 121.553 120.400 0.016 0.000 2.057 226 K HA -0.165 4.304 4.320 0.248 0.000 0.207 226 K C 1.404 178.011 176.600 0.011 0.000 1.049 226 K CA 1.882 58.177 56.287 0.014 0.000 0.931 226 K CB -0.224 32.283 32.500 0.011 0.000 0.714 226 K HN 0.851 nan 8.250 nan 0.000 0.440 227 D N -0.263 120.143 120.400 0.011 0.000 2.349 227 D HA -0.071 4.718 4.640 0.248 0.000 0.224 227 D C -0.140 176.167 176.300 0.010 0.000 1.029 227 D CA 0.063 54.070 54.000 0.011 0.000 0.879 227 D CB 0.167 40.975 40.800 0.013 0.000 0.906 227 D HN 0.058 nan 8.370 nan 0.000 0.528 228 R N -0.295 120.211 120.500 0.009 0.000 3.770 228 R HA -0.141 4.348 4.340 0.248 0.000 0.305 228 R C -0.080 176.223 176.300 0.004 0.000 1.184 228 R CA 0.911 57.015 56.100 0.007 0.000 0.823 228 R CB -3.278 27.027 30.300 0.008 0.000 1.285 228 R HN 0.585 nan 8.270 nan 0.000 0.499 229 S N -0.648 115.054 115.700 0.004 0.000 2.645 229 S HA 0.585 5.204 4.470 0.248 0.000 0.266 229 S C 1.035 175.624 174.600 -0.018 0.000 1.258 229 S CA -1.035 57.165 58.200 -0.000 0.000 0.990 229 S CB 1.628 64.834 63.200 0.009 0.000 0.967 229 S HN 0.260 nan 8.310 nan 0.000 0.556 230 L N 1.533 122.736 121.223 -0.033 0.000 2.467 230 L HA 0.386 4.874 4.340 0.248 0.000 0.270 230 L C 0.654 177.471 176.870 -0.088 0.000 1.205 230 L CA -0.085 54.720 54.840 -0.058 0.000 0.828 230 L CB 1.014 43.030 42.059 -0.072 0.000 1.101 230 L HN 0.793 nan 8.230 nan 0.000 0.479 231 S N 1.105 116.754 115.700 -0.086 0.000 2.541 231 S HA 0.845 5.463 4.470 0.248 0.000 0.280 231 S C -0.987 173.552 174.600 -0.102 0.000 1.112 231 S CA -0.401 57.742 58.200 -0.095 0.000 0.925 231 S CB 1.718 64.881 63.200 -0.061 0.000 1.067 231 S HN 0.721 nan 8.310 nan 0.000 0.479 232 A N 2.920 125.672 122.820 -0.114 0.000 2.469 232 A HA 0.887 5.356 4.320 0.248 0.000 0.299 232 A C -1.032 176.505 177.584 -0.080 0.000 1.098 232 A CA -0.631 51.345 52.037 -0.102 0.000 0.737 232 A CB 1.934 20.882 19.000 -0.087 0.000 1.312 232 A HN 0.781 nan 8.150 nan 0.000 0.414 233 Q N 0.246 119.974 119.800 -0.121 0.000 2.353 233 Q HA 0.624 5.113 4.340 0.248 0.000 0.275 233 Q C -2.399 173.473 176.000 -0.213 0.000 1.029 233 Q CA -0.437 55.308 55.803 -0.096 0.000 0.848 233 Q CB 1.875 30.556 28.738 -0.095 0.000 1.390 233 Q HN 0.726 nan 8.270 nan 0.000 0.401 234 Y N 0.594 120.817 120.300 -0.127 0.000 2.512 234 Y HA 0.506 5.203 4.550 0.245 0.000 0.348 234 Y C -0.687 175.128 175.900 -0.142 0.000 0.990 234 Y CA -0.608 57.395 58.100 -0.163 0.000 1.033 234 Y CB 2.504 40.841 38.460 -0.205 0.000 1.259 234 Y HN 0.668 nan 8.280 nan 0.000 0.461 235 E N 1.842 122.020 120.200 -0.036 0.000 2.366 235 E HA 0.439 4.938 4.350 0.248 0.000 0.278 235 E C -1.980 174.543 176.600 -0.128 0.000 0.923 235 E CA -0.694 55.692 56.400 -0.024 0.000 0.761 235 E CB 1.584 31.303 29.700 0.031 0.000 1.231 235 E HN 0.687 nan 8.360 nan 0.000 0.443 236 H N 0.968 120.094 119.070 0.093 0.000 2.930 236 H HA 0.368 5.070 4.556 0.245 0.000 0.371 236 H C -1.059 174.276 175.328 0.011 0.000 1.169 236 H CA -0.468 55.615 56.048 0.058 0.000 1.157 236 H CB 2.355 32.155 29.762 0.064 0.000 1.789 236 H HN 0.408 nan 8.280 nan 0.000 0.547 237 T N 4.112 118.751 114.554 0.142 0.000 2.795 237 T HA 0.552 5.051 4.350 0.248 0.000 0.282 237 T C 0.640 175.295 174.700 -0.075 0.000 0.980 237 T CA -0.580 61.527 62.100 0.012 0.000 1.012 237 T CB 0.285 69.169 68.868 0.027 0.000 0.936 237 T HN 0.481 nan 8.240 nan 0.000 0.457 238 I N 0.057 120.500 120.570 -0.212 0.000 3.145 238 I HA 0.912 5.231 4.170 0.248 0.000 0.313 238 I C -1.260 174.663 176.117 -0.323 0.000 1.122 238 I CA -1.324 59.810 61.300 -0.276 0.000 0.987 238 I CB 2.188 39.982 38.000 -0.342 0.000 1.236 238 I HN 0.386 nan 8.210 nan 0.000 0.453 239 V N 4.181 123.956 119.914 -0.232 0.000 2.588 239 V HA 0.500 4.769 4.120 0.248 0.000 0.304 239 V C -0.444 175.569 176.094 -0.134 0.000 1.042 239 V CA -0.535 61.666 62.300 -0.165 0.000 0.877 239 V CB 2.011 33.779 31.823 -0.091 0.000 0.996 239 V HN 0.625 nan 8.190 nan 0.000 0.425 240 V N 6.784 126.650 119.914 -0.081 0.000 2.555 240 V HA 0.358 4.627 4.120 0.248 0.000 0.286 240 V C 0.948 177.042 176.094 0.000 0.000 1.044 240 V CA 0.550 62.844 62.300 -0.009 0.000 1.026 240 V CB 1.132 33.005 31.823 0.082 0.000 0.981 240 V HN 1.094 nan 8.190 nan 0.000 0.480 241 T N 0.400 114.956 114.554 0.004 0.000 2.888 241 T HA 0.256 4.754 4.350 0.248 0.000 0.283 241 T C 0.847 175.558 174.700 0.019 0.000 1.013 241 T CA -0.596 61.506 62.100 0.003 0.000 0.938 241 T CB 0.902 69.767 68.868 -0.006 0.000 1.298 241 T HN 0.514 nan 8.240 nan 0.000 0.580 242 D N 0.409 120.817 120.400 0.014 0.000 2.182 242 D HA -0.074 4.714 4.640 0.248 0.000 0.201 242 D C 0.802 177.118 176.300 0.027 0.000 0.986 242 D CA 1.469 55.480 54.000 0.017 0.000 0.847 242 D CB -0.066 40.740 40.800 0.011 0.000 0.942 242 D HN 0.589 nan 8.370 nan 0.000 0.467 243 N N -0.890 117.835 118.700 0.041 0.000 2.595 243 N HA 0.271 5.160 4.740 0.248 0.000 0.291 243 N C -0.242 175.358 175.510 0.150 0.000 1.706 243 N CA 0.163 53.254 53.050 0.069 0.000 0.867 243 N CB 0.707 39.232 38.487 0.063 0.000 1.414 243 N HN 0.130 nan 8.380 nan 0.000 0.492 244 G N -0.486 108.395 108.800 0.134 0.000 2.566 244 G HA2 0.336 4.444 3.960 0.248 0.000 0.138 244 G HA3 0.336 4.444 3.960 0.248 0.000 0.138 244 G C -1.376 173.574 174.900 0.085 0.000 1.133 244 G CA 0.096 45.324 45.100 0.213 0.000 1.037 244 G HN 0.825 nan 8.290 nan 0.000 0.491 245 C N -1.438 117.879 119.300 0.029 0.000 3.295 245 C HA 0.887 5.496 4.460 0.248 0.000 0.341 245 C C -1.172 173.776 174.990 -0.070 0.000 1.418 245 C CA -0.615 58.384 59.018 -0.032 0.000 1.240 245 C CB 1.245 28.956 27.740 -0.049 0.000 1.562 245 C HN 1.161 nan 8.230 nan 0.000 0.457 246 E N 0.617 120.758 120.200 -0.099 0.000 2.246 246 E HA 0.633 5.132 4.350 0.248 0.000 0.266 246 E C -1.263 175.253 176.600 -0.141 0.000 0.880 246 E CA -0.600 55.733 56.400 -0.111 0.000 0.762 246 E CB 1.410 31.054 29.700 -0.092 0.000 1.180 246 E HN 0.683 nan 8.360 nan 0.000 0.416 247 I N 6.480 126.948 120.570 -0.169 0.000 2.379 247 I HA 0.054 4.373 4.170 0.248 0.000 0.290 247 I C 1.070 177.081 176.117 -0.176 0.000 1.063 247 I CA -0.055 61.113 61.300 -0.221 0.000 1.351 247 I CB 0.742 38.528 38.000 -0.357 0.000 1.410 247 I HN 0.642 nan 8.210 nan 0.000 0.505 248 L N 4.630 125.776 121.223 -0.128 0.000 2.418 248 L HA -0.016 4.472 4.340 0.248 0.000 0.218 248 L C 1.647 178.494 176.870 -0.039 0.000 1.125 248 L CA 0.674 55.468 54.840 -0.076 0.000 0.835 248 L CB -0.462 41.565 42.059 -0.054 0.000 0.953 248 L HN 0.732 nan 8.230 nan 0.000 0.454 249 T N -2.727 111.814 114.554 -0.022 0.000 3.248 249 T HA 0.270 4.768 4.350 0.248 0.000 0.271 249 T C 0.112 174.873 174.700 0.103 0.000 1.005 249 T CA -0.390 61.766 62.100 0.093 0.000 0.902 249 T CB -0.137 68.874 68.868 0.240 0.000 1.102 249 T HN -0.063 nan 8.240 nan 0.000 0.548 250 L N 2.536 123.707 121.223 -0.086 0.000 2.485 250 L HA 0.373 4.862 4.340 0.248 0.000 0.275 250 L C 0.334 177.240 176.870 0.061 0.000 1.207 250 L CA 0.352 55.146 54.840 -0.077 0.000 0.855 250 L CB 0.362 42.332 42.059 -0.148 0.000 1.114 250 L HN 0.253 nan 8.230 nan 0.000 0.485 251 R N 2.671 123.242 120.500 0.119 0.000 2.902 251 R HA 0.313 4.802 4.340 0.248 0.000 0.258 251 R C 0.591 176.931 176.300 0.066 0.000 1.071 251 R CA -1.061 55.099 56.100 0.099 0.000 1.024 251 R CB 0.870 31.243 30.300 0.122 0.000 1.184 251 R HN 0.427 nan 8.270 nan 0.000 0.492 252 K N 1.499 121.932 120.400 0.054 0.000 2.147 252 K HA -0.134 4.334 4.320 0.248 0.000 0.205 252 K C 0.868 177.494 176.600 0.044 0.000 1.049 252 K CA 1.813 58.124 56.287 0.039 0.000 0.936 252 K CB -0.075 32.447 32.500 0.035 0.000 0.722 252 K HN 0.697 nan 8.250 nan 0.000 0.446 253 D N -0.408 120.026 120.400 0.057 0.000 2.349 253 D HA -0.074 4.715 4.640 0.248 0.000 0.215 253 D C -0.227 176.125 176.300 0.087 0.000 1.016 253 D CA -0.092 53.942 54.000 0.057 0.000 0.870 253 D CB -0.137 40.688 40.800 0.043 0.000 0.917 253 D HN -0.029 nan 8.370 nan 0.000 0.524 254 D N 1.562 122.032 120.400 0.117 0.000 2.424 254 D HA 0.016 4.805 4.640 0.248 0.000 0.244 254 D C 0.716 177.087 176.300 0.117 0.000 1.134 254 D CA 0.617 54.731 54.000 0.190 0.000 0.881 254 D CB 1.405 42.316 40.800 0.185 0.000 1.191 254 D HN 0.156 nan 8.370 nan 0.000 0.445 255 T N 0.494 115.160 114.554 0.187 0.000 3.242 255 T HA 0.452 4.950 4.350 0.248 0.000 0.253 255 T C 0.455 175.094 174.700 -0.102 0.000 0.946 255 T CA -0.540 61.608 62.100 0.081 0.000 0.944 255 T CB -0.254 68.703 68.868 0.148 0.000 1.122 255 T HN 0.316 nan 8.240 nan 0.000 0.546 256 I N 0.761 121.165 120.570 -0.276 0.000 2.752 256 I HA 0.505 4.824 4.170 0.248 0.000 0.295 256 I C -2.826 173.122 176.117 -0.282 0.000 1.219 256 I CA -2.901 58.130 61.300 -0.448 0.000 1.030 256 I CB 2.660 40.060 38.000 -0.999 0.000 1.259 256 I HN -0.014 nan 8.210 nan 0.000 0.423 257 P HA 0.230 nan 4.420 nan 0.000 0.272 257 P C -0.010 177.179 177.300 -0.184 0.000 1.223 257 P CA -0.142 62.855 63.100 -0.171 0.000 0.784 257 P CB 1.034 32.644 31.700 -0.149 0.000 0.923 258 A N 3.406 126.137 122.820 -0.149 0.000 1.877 258 A HA -0.050 4.419 4.320 0.248 0.000 0.216 258 A C 0.959 178.458 177.584 -0.142 0.000 1.186 258 A CA 1.334 53.281 52.037 -0.150 0.000 0.620 258 A CB -0.665 18.267 19.000 -0.113 0.000 0.822 258 A HN 0.474 nan 8.150 nan 0.000 0.443 259 I N 0.582 121.079 120.570 -0.121 0.000 2.321 259 I HA 0.356 4.674 4.170 0.248 0.000 0.291 259 I C -0.715 175.325 176.117 -0.127 0.000 0.998 259 I CA -0.327 60.907 61.300 -0.110 0.000 1.227 259 I CB 0.895 38.842 38.000 -0.088 0.000 1.368 259 I HN 0.141 nan 8.210 nan 0.000 0.466 260 I N 4.908 125.399 120.570 -0.131 0.000 2.428 260 I HA 0.183 4.502 4.170 0.248 0.000 0.279 260 I C 0.404 176.405 176.117 -0.193 0.000 1.040 260 I CA -0.135 61.059 61.300 -0.176 0.000 1.171 260 I CB 1.343 39.247 38.000 -0.160 0.000 1.312 260 I HN 0.512 nan 8.210 nan 0.000 0.470 261 S N 4.173 119.745 115.700 -0.213 0.000 2.565 261 S HA 0.410 5.029 4.470 0.248 0.000 0.290 261 S C 0.528 174.945 174.600 -0.305 0.000 1.150 261 S CA -0.417 57.684 58.200 -0.164 0.000 1.058 261 S CB 0.741 63.889 63.200 -0.088 0.000 1.032 261 S HN 0.564 nan 8.310 nan 0.000 0.510 262 H N 1.648 120.704 119.070 -0.023 0.000 2.672 262 H HA 0.231 4.935 4.556 0.247 0.000 0.277 262 H C -0.215 175.104 175.328 -0.015 0.000 1.074 262 H CA -0.376 55.661 56.048 -0.018 0.000 1.173 262 H CB 0.184 29.938 29.762 -0.013 0.000 1.558 262 H HN 0.577 nan 8.280 nan 0.000 0.539 263 D N 0.000 120.431 120.400 0.051 0.000 6.856 263 D HA 0.000 4.789 4.640 0.248 0.000 0.175 263 D CA 0.000 54.018 54.000 0.031 0.000 0.868 263 D CB 0.000 40.804 40.800 0.007 0.000 0.688 263 D HN 0.000 nan 8.370 nan 0.000 0.683