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 1p39_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVVSLDKPF MYFEEIDNEL DYEPESANEV AKKLPYQGQL KLLLGELFFL DATA SEQUENCE SKLQRHGILD GATVVYIGSA PGTHIRYLRD HFYNLGVIIK WMLIDGRHHD DATA SEQUENCE PILNGLRDVT LVTRFVDEEY LRSIKKQLHP SKIILISDVR SXXXXXXPST DATA SEQUENCE ADLLSNYALQ NVMISILNPV ASSLKWRCPF PDQWIKDFYI PHGNKMLQPF DATA SEQUENCE APSYSAEMRL LSIYTGENMR LTRVTKSDAV NYEKKMYYLN KIVRNKVVVN DATA SEQUENCE FDYPNQEYDY FHMYFMLRTV YCNKTFPTTK AKVLFLQQSI FRFLNIP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 D N 3.372 123.771 120.400 -0.002 0.000 2.563 2 D HA 0.412 5.048 4.640 -0.007 0.000 0.222 2 D C -0.425 175.865 176.300 -0.015 0.000 1.145 2 D CA 0.029 54.023 54.000 -0.010 0.000 1.001 2 D CB 0.194 40.987 40.800 -0.013 0.000 1.049 2 D HN 0.432 nan 8.370 nan 0.000 0.515 3 V N 0.589 120.493 119.914 -0.017 0.000 2.863 3 V HA 0.824 4.940 4.120 -0.007 0.000 0.307 3 V C 0.043 176.115 176.094 -0.037 0.000 1.061 3 V CA -0.556 61.729 62.300 -0.025 0.000 1.024 3 V CB 1.800 33.611 31.823 -0.020 0.000 1.049 3 V HN 0.095 nan 8.190 nan 0.000 0.471 4 V N 1.777 121.658 119.914 -0.055 0.000 3.278 4 V HA 0.598 4.714 4.120 -0.007 0.000 0.288 4 V C -0.623 175.409 176.094 -0.103 0.000 1.514 4 V CA -0.102 62.156 62.300 -0.071 0.000 1.051 4 V CB 2.702 34.477 31.823 -0.079 0.000 1.163 4 V HN 1.210 nan 8.190 nan 0.000 0.458 5 S N 3.429 119.068 115.700 -0.101 0.000 2.478 5 S HA 0.854 5.320 4.470 -0.007 0.000 0.312 5 S C -0.976 173.536 174.600 -0.146 0.000 1.094 5 S CA -0.343 57.783 58.200 -0.122 0.000 1.081 5 S CB 1.293 64.452 63.200 -0.069 0.000 1.007 5 S HN 0.538 nan 8.310 nan 0.000 0.475 6 L N 2.455 123.537 121.223 -0.234 0.000 2.370 6 L HA 0.497 4.833 4.340 -0.007 0.000 0.266 6 L C 0.492 177.316 176.870 -0.077 0.000 1.002 6 L CA -0.395 54.328 54.840 -0.195 0.000 0.818 6 L CB 1.994 43.880 42.059 -0.288 0.000 1.325 6 L HN 0.471 nan 8.230 nan 0.000 0.418 7 D N 0.277 120.684 120.400 0.011 0.000 2.113 7 D HA 0.018 4.654 4.640 -0.007 0.000 0.206 7 D C -0.193 176.228 176.300 0.203 0.000 0.979 7 D CA 1.465 55.522 54.000 0.095 0.000 0.862 7 D CB 0.367 41.192 40.800 0.041 0.000 1.013 7 D HN 0.426 nan 8.370 nan 0.000 0.455 8 K N -0.638 119.749 120.400 -0.021 0.000 2.433 8 K HA 0.585 4.901 4.320 -0.007 0.000 0.252 8 K C -2.715 173.562 176.600 -0.538 0.000 1.015 8 K CA -1.893 54.073 56.287 -0.535 0.000 0.860 8 K CB 0.620 32.833 32.500 -0.480 0.000 1.359 8 K HN -0.133 nan 8.250 nan 0.000 0.452 9 P HA 0.394 nan 4.420 nan 0.000 0.286 9 P C -0.955 176.004 177.300 -0.567 0.000 1.292 9 P CA -0.658 62.025 63.100 -0.697 0.000 0.842 9 P CB 0.503 31.556 31.700 -1.079 0.000 1.207 10 F N 0.794 120.589 119.950 -0.258 0.000 2.471 10 F HA 0.153 4.676 4.527 -0.006 0.000 0.365 10 F C 1.930 177.487 175.800 -0.404 0.000 1.095 10 F CA 0.076 57.938 58.000 -0.230 0.000 1.174 10 F CB -0.010 38.906 39.000 -0.139 0.000 1.105 10 F HN 0.043 nan 8.300 nan 0.000 0.535 11 M N 2.451 121.992 119.600 -0.098 0.000 2.466 11 M HA 0.084 4.560 4.480 -0.007 0.000 0.265 11 M C -0.334 175.693 176.300 -0.455 0.000 1.122 11 M CA 0.863 56.002 55.300 -0.269 0.000 1.157 11 M CB -0.274 32.216 32.600 -0.183 0.000 1.352 11 M HN 0.388 nan 8.290 nan 0.000 0.464 12 Y N -2.024 118.364 120.300 0.147 0.000 2.570 12 Y HA 0.226 4.771 4.550 -0.008 0.000 0.345 12 Y C 0.890 176.884 175.900 0.157 0.000 1.014 12 Y CA -1.145 57.063 58.100 0.181 0.000 1.063 12 Y CB 0.769 39.333 38.460 0.172 0.000 1.272 12 Y HN -0.071 nan 8.280 nan 0.000 0.477 13 F N 1.521 121.615 119.950 0.241 0.000 2.091 13 F HA -0.228 4.296 4.527 -0.005 0.000 0.299 13 F C 1.711 177.547 175.800 0.061 0.000 1.103 13 F CA 2.121 60.204 58.000 0.139 0.000 1.228 13 F CB -0.016 39.114 39.000 0.217 0.000 0.984 13 F HN 0.624 nan 8.300 nan 0.000 0.477 14 E N 0.316 120.513 120.200 -0.005 0.000 2.333 14 E HA -0.179 4.166 4.350 -0.007 0.000 0.198 14 E C 1.941 178.456 176.600 -0.142 0.000 1.007 14 E CA 1.366 57.694 56.400 -0.120 0.000 0.845 14 E CB -0.367 29.360 29.700 0.046 0.000 0.766 14 E HN 0.605 nan 8.360 nan 0.000 0.507 15 E N -0.003 120.162 120.200 -0.058 0.000 2.216 15 E HA 0.014 4.360 4.350 -0.007 0.000 0.192 15 E C 0.137 176.630 176.600 -0.180 0.000 0.988 15 E CA -0.054 56.362 56.400 0.028 0.000 0.834 15 E CB 0.068 29.922 29.700 0.256 0.000 0.772 15 E HN 0.274 nan 8.360 nan 0.000 0.479 16 I N 3.777 123.999 120.570 -0.579 0.000 2.769 16 I HA -0.106 4.059 4.170 -0.007 0.000 0.285 16 I C 0.337 176.167 176.117 -0.479 0.000 1.173 16 I CA 0.115 60.855 61.300 -0.935 0.000 1.389 16 I CB 0.081 37.602 38.000 -0.797 0.000 1.404 16 I HN 0.084 nan 8.210 nan 0.000 0.544 17 D N 4.557 124.787 120.400 -0.283 0.000 2.460 17 D HA 0.120 4.755 4.640 -0.007 0.000 0.229 17 D C 0.011 176.174 176.300 -0.229 0.000 1.170 17 D CA -0.129 53.791 54.000 -0.133 0.000 0.827 17 D CB 0.043 40.868 40.800 0.041 0.000 0.973 17 D HN 0.411 nan 8.370 nan 0.000 0.496 18 N N 0.211 118.669 118.700 -0.404 0.000 3.185 18 N HA 0.201 4.937 4.740 -0.007 0.000 0.238 18 N C -1.814 173.297 175.510 -0.664 0.000 1.451 18 N CA -0.438 52.185 53.050 -0.711 0.000 0.888 18 N CB 1.808 39.532 38.487 -1.272 0.000 1.413 18 N HN 0.232 nan 8.380 nan 0.000 0.511 19 E N 0.536 120.435 120.200 -0.501 0.000 2.433 19 E HA 0.621 4.967 4.350 -0.007 0.000 0.278 19 E C -1.366 175.241 176.600 0.012 0.000 0.976 19 E CA -0.814 55.520 56.400 -0.110 0.000 0.793 19 E CB 2.270 31.952 29.700 -0.030 0.000 1.311 19 E HN 0.366 nan 8.360 nan 0.000 0.460 20 L N 0.938 122.292 121.223 0.219 0.000 2.434 20 L HA 0.350 4.686 4.340 -0.007 0.000 0.260 20 L C -1.315 175.741 176.870 0.311 0.000 0.983 20 L CA -1.140 53.876 54.840 0.292 0.000 0.820 20 L CB 2.405 44.737 42.059 0.455 0.000 1.361 20 L HN 0.637 nan 8.230 nan 0.000 0.410 21 D N 1.935 122.438 120.400 0.172 0.000 2.417 21 D HA 0.032 4.668 4.640 -0.007 0.000 0.250 21 D C -0.442 175.771 176.300 -0.145 0.000 1.166 21 D CA 0.263 54.292 54.000 0.049 0.000 0.881 21 D CB 0.701 41.499 40.800 -0.002 0.000 1.164 21 D HN 0.207 nan 8.370 nan 0.000 0.467 22 Y N 2.144 122.220 120.300 -0.372 0.000 2.632 22 Y HA -0.027 4.520 4.550 -0.006 0.000 0.329 22 Y C 0.160 175.618 175.900 -0.736 0.000 1.174 22 Y CA 0.247 57.810 58.100 -0.895 0.000 1.469 22 Y CB 0.388 38.569 38.460 -0.466 0.000 1.242 22 Y HN 0.252 nan 8.280 nan 0.000 0.540 23 E N 9.106 128.253 120.200 -1.755 0.000 2.055 23 E HA 0.164 4.510 4.350 -0.007 0.000 0.274 23 E C -1.859 173.971 176.600 -1.283 0.000 0.949 23 E CA -1.984 53.795 56.400 -1.036 0.000 0.775 23 E CB 1.002 30.371 29.700 -0.552 0.000 1.097 23 E HN 0.536 nan 8.360 nan 0.000 0.404 24 P HA -0.190 nan 4.420 nan 0.000 0.223 24 P C 0.308 177.407 177.300 -0.335 0.000 1.144 24 P CA 1.039 63.843 63.100 -0.493 0.000 0.783 24 P CB 0.422 32.018 31.700 -0.173 0.000 0.771 25 E N 0.152 120.148 120.200 -0.341 0.000 2.418 25 E HA -0.090 4.256 4.350 -0.007 0.000 0.197 25 E C 2.139 178.588 176.600 -0.252 0.000 1.026 25 E CA 1.083 57.348 56.400 -0.225 0.000 0.862 25 E CB -0.880 28.713 29.700 -0.178 0.000 0.799 25 E HN 0.413 nan 8.360 nan 0.000 0.518 26 S N 0.234 115.686 115.700 -0.413 0.000 2.423 26 S HA -0.047 4.418 4.470 -0.007 0.000 0.231 26 S C 2.137 176.526 174.600 -0.352 0.000 1.014 26 S CA 0.669 58.504 58.200 -0.608 0.000 0.965 26 S CB -0.200 62.388 63.200 -1.021 0.000 0.785 26 S HN 0.276 nan 8.310 nan 0.000 0.495 27 A N 2.091 124.817 122.820 -0.156 0.000 2.125 27 A HA 0.021 4.337 4.320 -0.007 0.000 0.219 27 A C 1.801 179.392 177.584 0.011 0.000 1.156 27 A CA 1.396 53.431 52.037 -0.004 0.000 0.671 27 A CB -0.646 18.365 19.000 0.017 0.000 0.794 27 A HN 0.549 nan 8.150 nan 0.000 0.459 28 N N 0.028 118.712 118.700 -0.027 0.000 2.280 28 N HA 0.102 4.837 4.740 -0.007 0.000 0.192 28 N C -0.130 175.395 175.510 0.024 0.000 1.109 28 N CA 0.146 53.195 53.050 -0.002 0.000 0.855 28 N CB 0.230 38.704 38.487 -0.022 0.000 0.974 28 N HN 0.597 nan 8.380 nan 0.000 0.482 29 E N -0.097 120.131 120.200 0.047 0.000 2.319 29 E HA 0.196 4.542 4.350 -0.007 0.000 0.268 29 E C -0.236 176.452 176.600 0.147 0.000 1.050 29 E CA -0.665 55.801 56.400 0.110 0.000 0.878 29 E CB 1.812 31.624 29.700 0.187 0.000 1.066 29 E HN -0.175 nan 8.360 nan 0.000 0.406 30 V N 2.771 122.757 119.914 0.119 0.000 2.555 30 V HA -0.130 3.986 4.120 -0.007 0.000 0.299 30 V C 1.091 177.251 176.094 0.110 0.000 1.012 30 V CA 1.003 63.361 62.300 0.096 0.000 1.180 30 V CB 0.244 32.111 31.823 0.074 0.000 0.887 30 V HN 0.877 nan 8.190 nan 0.000 0.476 31 A N 5.445 128.323 122.820 0.097 0.000 2.067 31 A HA 0.097 4.413 4.320 -0.007 0.000 0.217 31 A C 0.876 178.495 177.584 0.057 0.000 1.156 31 A CA 0.883 52.974 52.037 0.089 0.000 0.683 31 A CB -0.013 19.042 19.000 0.092 0.000 0.808 31 A HN 0.898 nan 8.150 nan 0.000 0.455 32 K N -1.520 118.912 120.400 0.054 0.000 2.527 32 K HA 0.537 4.853 4.320 -0.007 0.000 0.260 32 K C -0.850 175.783 176.600 0.056 0.000 0.937 32 K CA -0.731 55.588 56.287 0.054 0.000 0.826 32 K CB 1.459 33.984 32.500 0.041 0.000 1.359 32 K HN -0.051 nan 8.250 nan 0.000 0.434 33 K N 1.233 121.681 120.400 0.081 0.000 2.412 33 K HA 0.335 4.650 4.320 -0.007 0.000 0.202 33 K C -0.121 176.533 176.600 0.091 0.000 1.102 33 K CA -0.151 56.191 56.287 0.092 0.000 1.027 33 K CB 0.486 33.062 32.500 0.127 0.000 0.931 33 K HN 0.454 nan 8.250 nan 0.000 0.557 34 L N 2.767 124.035 121.223 0.076 0.000 2.362 34 L HA 0.547 4.883 4.340 -0.007 0.000 0.271 34 L C -2.520 174.316 176.870 -0.056 0.000 1.002 34 L CA -2.753 52.107 54.840 0.032 0.000 0.818 34 L CB 2.366 44.440 42.059 0.026 0.000 1.298 34 L HN -0.061 nan 8.230 nan 0.000 0.420 35 P HA 0.078 nan 4.420 nan 0.000 0.275 35 P C -0.904 176.250 177.300 -0.242 0.000 1.228 35 P CA 0.106 63.005 63.100 -0.335 0.000 0.786 35 P CB 0.365 31.799 31.700 -0.443 0.000 0.927 36 Y N -1.238 119.018 120.300 -0.074 0.000 4.079 36 Y HA -0.260 4.285 4.550 -0.007 0.000 0.223 36 Y C 1.947 177.774 175.900 -0.121 0.000 1.155 36 Y CA 1.031 59.080 58.100 -0.084 0.000 1.805 36 Y CB -3.055 35.344 38.460 -0.101 0.000 1.571 36 Y HN 0.429 nan 8.280 nan 0.000 0.654 37 Q N 0.644 120.437 119.800 -0.012 0.000 2.181 37 Q HA -0.142 4.194 4.340 -0.007 0.000 0.205 37 Q C 2.419 178.411 176.000 -0.013 0.000 0.980 37 Q CA 1.603 57.382 55.803 -0.041 0.000 0.862 37 Q CB -0.373 28.375 28.738 0.018 0.000 0.905 37 Q HN 0.756 nan 8.270 nan 0.000 0.429 38 G N -0.012 108.799 108.800 0.020 0.000 2.422 38 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.218 38 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.218 38 G C 1.328 176.223 174.900 -0.007 0.000 1.140 38 G CA 0.296 45.411 45.100 0.024 0.000 0.775 38 G HN 0.251 nan 8.290 nan 0.000 0.545 39 Q N -0.370 119.439 119.800 0.015 0.000 2.123 39 Q HA 0.036 4.372 4.340 -0.007 0.000 0.199 39 Q C 2.550 178.474 176.000 -0.126 0.000 0.966 39 Q CA 0.567 56.368 55.803 -0.002 0.000 0.845 39 Q CB -0.498 28.307 28.738 0.112 0.000 0.907 39 Q HN 0.479 nan 8.270 nan 0.000 0.439 40 L N 1.571 122.709 121.223 -0.142 0.000 2.017 40 L HA -0.158 4.178 4.340 -0.007 0.000 0.208 40 L C 2.318 179.086 176.870 -0.171 0.000 1.073 40 L CA 1.951 56.645 54.840 -0.242 0.000 0.745 40 L CB -0.615 41.184 42.059 -0.433 0.000 0.894 40 L HN 0.071 nan 8.230 nan 0.000 0.432 41 K N -0.494 119.852 120.400 -0.090 0.000 2.020 41 K HA -0.216 4.100 4.320 -0.007 0.000 0.212 41 K C 2.121 178.677 176.600 -0.073 0.000 1.050 41 K CA 2.293 58.568 56.287 -0.020 0.000 0.929 41 K CB -0.367 32.144 32.500 0.019 0.000 0.714 41 K HN 0.439 nan 8.250 nan 0.000 0.443 42 L N 0.816 121.941 121.223 -0.163 0.000 2.046 42 L HA -0.200 4.136 4.340 -0.007 0.000 0.208 42 L C 2.593 179.303 176.870 -0.267 0.000 1.077 42 L CA 0.452 55.140 54.840 -0.253 0.000 0.747 42 L CB -0.484 41.274 42.059 -0.502 0.000 0.896 42 L HN 0.262 nan 8.230 nan 0.000 0.432 43 L N 0.031 121.053 121.223 -0.335 0.000 2.017 43 L HA -0.209 4.127 4.340 -0.007 0.000 0.208 43 L C 2.343 179.239 176.870 0.044 0.000 1.073 43 L CA 1.792 56.609 54.840 -0.038 0.000 0.745 43 L CB -0.495 41.532 42.059 -0.053 0.000 0.894 43 L HN 0.092 nan 8.230 nan 0.000 0.432 44 L N -0.884 120.330 121.223 -0.015 0.000 2.017 44 L HA -0.123 4.213 4.340 -0.007 0.000 0.208 44 L C 2.548 179.484 176.870 0.110 0.000 1.073 44 L CA 1.344 56.198 54.840 0.024 0.000 0.745 44 L CB -1.506 40.535 42.059 -0.030 0.000 0.894 44 L HN 0.452 nan 8.230 nan 0.000 0.432 45 G N -0.236 108.618 108.800 0.090 0.000 2.418 45 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.217 45 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.217 45 G C 1.429 176.518 174.900 0.314 0.000 1.158 45 G CA 0.671 45.875 45.100 0.173 0.000 0.771 45 G HN 0.441 nan 8.290 nan 0.000 0.545 46 E N -0.175 120.203 120.200 0.295 0.000 2.152 46 E HA 0.095 4.441 4.350 -0.007 0.000 0.192 46 E C 2.445 179.322 176.600 0.461 0.000 0.983 46 E CA 0.037 56.688 56.400 0.418 0.000 0.818 46 E CB -0.087 29.889 29.700 0.460 0.000 0.758 46 E HN 0.338 nan 8.360 nan 0.000 0.467 47 L N 0.166 121.623 121.223 0.390 0.000 2.056 47 L HA -0.142 4.194 4.340 -0.007 0.000 0.207 47 L C 2.282 179.382 176.870 0.382 0.000 1.078 47 L CA 0.764 55.828 54.840 0.374 0.000 0.749 47 L CB -0.166 42.014 42.059 0.201 0.000 0.901 47 L HN 0.153 nan 8.230 nan 0.000 0.433 48 F N 0.187 120.259 119.950 0.203 0.000 2.046 48 F HA -0.340 4.182 4.527 -0.008 0.000 0.297 48 F C 2.317 178.268 175.800 0.252 0.000 1.123 48 F CA 1.798 59.909 58.000 0.185 0.000 1.199 48 F CB -0.683 38.398 39.000 0.134 0.000 0.972 48 F HN 0.068 nan 8.300 nan 0.000 0.474 49 F N 0.475 120.491 119.950 0.110 0.000 2.069 49 F HA -0.208 4.315 4.527 -0.006 0.000 0.298 49 F C 1.914 177.694 175.800 -0.034 0.000 1.113 49 F CA 1.559 59.550 58.000 -0.014 0.000 1.214 49 F CB -0.952 38.097 39.000 0.081 0.000 0.978 49 F HN -0.032 nan 8.300 nan 0.000 0.474 50 L N 0.144 121.280 121.223 -0.144 0.000 2.131 50 L HA -0.159 4.177 4.340 -0.007 0.000 0.210 50 L C 2.599 179.389 176.870 -0.133 0.000 1.092 50 L CA 1.700 56.336 54.840 -0.340 0.000 0.759 50 L CB -1.691 40.261 42.059 -0.178 0.000 0.903 50 L HN 0.158 nan 8.230 nan 0.000 0.435 51 S N -0.847 114.976 115.700 0.205 0.000 2.399 51 S HA -0.207 4.259 4.470 -0.007 0.000 0.231 51 S C 1.959 176.671 174.600 0.186 0.000 1.022 51 S CA 1.159 59.588 58.200 0.382 0.000 0.983 51 S CB -0.081 63.357 63.200 0.396 0.000 0.803 51 S HN 0.417 nan 8.310 nan 0.000 0.480 52 K N 1.357 121.702 120.400 -0.091 0.000 2.025 52 K HA -0.011 4.305 4.320 -0.007 0.000 0.207 52 K C 1.964 178.382 176.600 -0.304 0.000 1.049 52 K CA 1.037 57.202 56.287 -0.204 0.000 0.933 52 K CB -0.266 32.016 32.500 -0.363 0.000 0.714 52 K HN 0.280 nan 8.250 nan 0.000 0.438 53 L N 0.919 121.888 121.223 -0.423 0.000 2.079 53 L HA -0.216 4.119 4.340 -0.007 0.000 0.210 53 L C 2.914 179.658 176.870 -0.210 0.000 1.081 53 L CA 1.504 56.104 54.840 -0.401 0.000 0.752 53 L CB -0.611 41.127 42.059 -0.535 0.000 0.896 53 L HN 0.463 nan 8.230 nan 0.000 0.433 54 Q N 0.532 120.228 119.800 -0.174 0.000 2.084 54 Q HA -0.264 4.072 4.340 -0.007 0.000 0.202 54 Q C 2.377 178.315 176.000 -0.103 0.000 0.978 54 Q CA 1.644 57.362 55.803 -0.142 0.000 0.844 54 Q CB 0.011 28.692 28.738 -0.095 0.000 0.898 54 Q HN 0.331 nan 8.270 nan 0.000 0.426 55 R N -0.779 119.730 120.500 0.016 0.000 2.120 55 R HA -0.138 4.197 4.340 -0.007 0.000 0.234 55 R C 1.423 177.834 176.300 0.184 0.000 1.123 55 R CA 1.635 57.822 56.100 0.146 0.000 0.975 55 R CB -0.079 30.422 30.300 0.336 0.000 0.866 55 R HN 0.495 nan 8.270 nan 0.000 0.446 56 H N -1.682 117.355 119.070 -0.054 0.000 2.539 56 H HA 0.138 4.690 4.556 -0.007 0.000 0.267 56 H C 0.695 175.983 175.328 -0.067 0.000 0.982 56 H CA 0.092 56.108 56.048 -0.053 0.000 1.146 56 H CB 0.716 30.443 29.762 -0.057 0.000 1.382 56 H HN 0.544 nan 8.280 nan 0.000 0.577 57 G N 2.313 111.129 108.800 0.027 0.000 2.198 57 G HA2 -0.279 3.676 3.960 -0.007 0.000 0.260 57 G HA3 -0.279 3.676 3.960 -0.007 0.000 0.260 57 G C 0.829 175.701 174.900 -0.046 0.000 1.025 57 G CA 0.711 45.792 45.100 -0.031 0.000 0.769 57 G HN 0.655 nan 8.290 nan 0.000 0.507 58 I N -3.351 117.180 120.570 -0.065 0.000 4.082 58 I HA 0.497 4.663 4.170 -0.007 0.000 0.337 58 I C 1.839 177.866 176.117 -0.151 0.000 1.352 58 I CA -0.302 60.945 61.300 -0.088 0.000 1.097 58 I CB -0.043 37.920 38.000 -0.062 0.000 1.048 58 I HN 0.112 nan 8.210 nan 0.000 0.393 59 L N 1.364 122.471 121.223 -0.193 0.000 2.084 59 L HA 0.261 4.597 4.340 -0.007 0.000 0.202 59 L C 0.910 177.648 176.870 -0.220 0.000 1.074 59 L CA 1.522 56.201 54.840 -0.269 0.000 0.757 59 L CB -0.414 41.435 42.059 -0.351 0.000 0.918 59 L HN 0.172 nan 8.230 nan 0.000 0.444 60 D N 0.116 120.419 120.400 -0.163 0.000 2.472 60 D HA 0.247 4.882 4.640 -0.007 0.000 0.248 60 D C 1.116 177.350 176.300 -0.110 0.000 1.174 60 D CA 1.340 55.267 54.000 -0.122 0.000 0.883 60 D CB 0.461 41.206 40.800 -0.091 0.000 1.149 60 D HN 0.600 nan 8.370 nan 0.000 0.488 61 G N 2.299 111.035 108.800 -0.107 0.000 2.175 61 G HA2 -0.157 3.798 3.960 -0.007 0.000 0.244 61 G HA3 -0.157 3.798 3.960 -0.007 0.000 0.244 61 G C 0.414 175.249 174.900 -0.108 0.000 0.982 61 G CA 0.354 45.399 45.100 -0.092 0.000 0.641 61 G HN 0.854 nan 8.290 nan 0.000 0.527 62 A N -0.298 122.434 122.820 -0.147 0.000 2.271 62 A HA 0.809 5.125 4.320 -0.007 0.000 0.288 62 A C 0.412 177.884 177.584 -0.186 0.000 1.094 62 A CA 0.719 52.661 52.037 -0.158 0.000 0.828 62 A CB 0.802 19.687 19.000 -0.191 0.000 1.091 62 A HN 0.694 nan 8.150 nan 0.000 0.493 63 T N 1.143 115.605 114.554 -0.154 0.000 2.758 63 T HA 0.447 4.793 4.350 -0.007 0.000 0.285 63 T C -0.502 174.093 174.700 -0.175 0.000 0.981 63 T CA -0.223 61.787 62.100 -0.151 0.000 0.965 63 T CB 0.987 69.811 68.868 -0.074 0.000 0.927 63 T HN 0.378 nan 8.240 nan 0.000 0.448 64 V N 4.844 124.589 119.914 -0.281 0.000 2.368 64 V HA 0.221 4.337 4.120 -0.007 0.000 0.266 64 V C 0.174 176.280 176.094 0.019 0.000 1.045 64 V CA -0.571 61.597 62.300 -0.221 0.000 0.899 64 V CB 1.080 32.563 31.823 -0.567 0.000 1.006 64 V HN 0.682 nan 8.190 nan 0.000 0.470 65 V N 6.663 126.620 119.914 0.072 0.000 2.334 65 V HA 0.243 4.359 4.120 -0.007 0.000 0.267 65 V C -0.535 175.700 176.094 0.234 0.000 1.040 65 V CA -0.535 61.855 62.300 0.149 0.000 0.866 65 V CB 0.626 32.509 31.823 0.100 0.000 1.019 65 V HN 0.716 nan 8.190 nan 0.000 0.468 66 Y N 6.469 126.880 120.300 0.184 0.000 2.369 66 Y HA 0.595 5.140 4.550 -0.008 0.000 0.337 66 Y C -0.084 175.933 175.900 0.195 0.000 0.961 66 Y CA -1.523 56.705 58.100 0.215 0.000 1.186 66 Y CB 1.019 39.649 38.460 0.284 0.000 1.139 66 Y HN 0.524 nan 8.280 nan 0.000 0.494 67 I N 4.885 125.732 120.570 0.462 0.000 2.336 67 I HA 0.431 4.597 4.170 -0.007 0.000 0.292 67 I C 0.812 177.170 176.117 0.401 0.000 0.991 67 I CA -0.452 61.061 61.300 0.355 0.000 1.227 67 I CB 1.489 39.632 38.000 0.238 0.000 1.366 67 I HN 0.869 nan 8.210 nan 0.000 0.466 68 G N 3.816 112.815 108.800 0.332 0.000 2.204 68 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.244 68 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.244 68 G C 0.682 175.776 174.900 0.323 0.000 1.062 68 G CA 0.362 45.638 45.100 0.293 0.000 0.798 68 G HN 0.758 nan 8.290 nan 0.000 0.496 69 S N -1.473 114.349 115.700 0.204 0.000 2.470 69 S HA 0.568 5.033 4.470 -0.007 0.000 0.225 69 S C 1.475 176.022 174.600 -0.088 0.000 1.006 69 S CA 1.216 59.321 58.200 -0.160 0.000 0.934 69 S CB 0.412 63.464 63.200 -0.247 0.000 0.778 69 S HN 1.943 nan 8.310 nan 0.000 0.517 70 A N 3.273 126.000 122.820 -0.155 0.000 2.354 70 A HA 0.559 4.874 4.320 -0.007 0.000 0.269 70 A C -0.511 177.026 177.584 -0.079 0.000 1.109 70 A CA -1.558 50.306 52.037 -0.287 0.000 0.800 70 A CB 0.321 18.970 19.000 -0.585 0.000 1.045 70 A HN 0.303 nan 8.150 nan 0.000 0.489 71 P HA -0.039 nan 4.420 nan 0.000 0.219 71 P C 1.010 178.315 177.300 0.009 0.000 1.150 71 P CA 1.448 64.527 63.100 -0.036 0.000 0.814 71 P CB 0.015 31.724 31.700 0.014 0.000 0.787 72 G N -0.527 108.276 108.800 0.005 0.000 2.160 72 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.251 72 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.251 72 G C 0.934 175.747 174.900 -0.145 0.000 1.008 72 G CA 0.732 45.766 45.100 -0.109 0.000 0.724 72 G HN 0.292 nan 8.290 nan 0.000 0.514 73 T N 0.666 115.218 114.554 -0.004 0.000 2.624 73 T HA -0.253 4.093 4.350 -0.007 0.000 0.268 73 T C 2.138 176.913 174.700 0.125 0.000 1.041 73 T CA 2.080 64.210 62.100 0.051 0.000 1.159 73 T CB -0.454 68.446 68.868 0.053 0.000 0.863 73 T HN 0.917 nan 8.240 nan 0.000 0.434 74 H N 1.229 120.386 119.070 0.144 0.000 2.456 74 H HA 0.027 4.579 4.556 -0.008 0.000 0.296 74 H C 2.122 177.468 175.328 0.031 0.000 1.079 74 H CA 1.129 57.258 56.048 0.135 0.000 1.322 74 H CB -0.790 29.018 29.762 0.077 0.000 1.388 74 H HN 0.400 nan 8.280 nan 0.000 0.538 75 I N 0.853 120.922 120.570 -0.834 0.000 2.361 75 I HA -0.230 3.936 4.170 -0.007 0.000 0.251 75 I C 2.886 178.726 176.117 -0.462 0.000 1.133 75 I CA 1.219 62.138 61.300 -0.635 0.000 1.413 75 I CB -0.321 37.301 38.000 -0.630 0.000 1.073 75 I HN 0.150 nan 8.210 nan 0.000 0.424 76 R N 0.852 121.172 120.500 -0.300 0.000 2.081 76 R HA -0.246 4.090 4.340 -0.007 0.000 0.235 76 R C 2.305 178.383 176.300 -0.369 0.000 1.131 76 R CA 1.743 57.699 56.100 -0.240 0.000 0.960 76 R CB -1.013 29.323 30.300 0.060 0.000 0.856 76 R HN 0.392 nan 8.270 nan 0.000 0.436 77 Y N 0.369 120.213 120.300 -0.760 0.000 2.145 77 Y HA -0.150 4.395 4.550 -0.007 0.000 0.286 77 Y C 1.759 177.458 175.900 -0.335 0.000 1.145 77 Y CA 1.951 59.520 58.100 -0.885 0.000 1.148 77 Y CB -0.194 37.586 38.460 -1.133 0.000 0.981 77 Y HN 0.040 nan 8.280 nan 0.000 0.507 78 L N -0.004 121.227 121.223 0.014 0.000 2.012 78 L HA -0.270 4.066 4.340 -0.007 0.000 0.210 78 L C 2.809 179.811 176.870 0.220 0.000 1.073 78 L CA 1.745 56.715 54.840 0.218 0.000 0.748 78 L CB -0.719 41.534 42.059 0.324 0.000 0.891 78 L HN 0.193 nan 8.230 nan 0.000 0.431 79 R N 0.671 121.053 120.500 -0.196 0.000 2.083 79 R HA -0.199 4.137 4.340 -0.007 0.000 0.237 79 R C 1.709 178.049 176.300 0.065 0.000 1.137 79 R CA 2.225 58.233 56.100 -0.153 0.000 0.951 79 R CB -0.584 29.288 30.300 -0.714 0.000 0.851 79 R HN 0.364 nan 8.270 nan 0.000 0.434 80 D N -0.638 119.683 120.400 -0.131 0.000 2.117 80 D HA -0.165 4.471 4.640 -0.007 0.000 0.197 80 D C 1.858 178.121 176.300 -0.061 0.000 0.987 80 D CA 1.545 55.474 54.000 -0.119 0.000 0.829 80 D CB -0.584 40.062 40.800 -0.256 0.000 0.961 80 D HN 0.510 nan 8.370 nan 0.000 0.460 81 H N -0.451 118.450 119.070 -0.283 0.000 2.319 81 H HA -0.139 4.413 4.556 -0.007 0.000 0.299 81 H C 1.772 176.946 175.328 -0.257 0.000 1.092 81 H CA 1.722 57.560 56.048 -0.350 0.000 1.302 81 H CB -0.349 29.110 29.762 -0.506 0.000 1.373 81 H HN 0.054 nan 8.280 nan 0.000 0.497 82 F N -1.267 118.766 119.950 0.139 0.000 2.293 82 F HA -0.028 4.496 4.527 -0.006 0.000 0.297 82 F C 2.208 178.064 175.800 0.094 0.000 1.089 82 F CA 0.844 58.907 58.000 0.105 0.000 1.377 82 F CB -0.744 38.406 39.000 0.250 0.000 1.051 82 F HN 0.219 nan 8.300 nan 0.000 0.511 83 Y N 1.317 121.723 120.300 0.177 0.000 2.181 83 Y HA -0.221 4.325 4.550 -0.007 0.000 0.288 83 Y C 1.858 177.767 175.900 0.015 0.000 1.146 83 Y CA 1.977 60.141 58.100 0.106 0.000 1.164 83 Y CB -0.836 37.678 38.460 0.090 0.000 0.982 83 Y HN 0.048 nan 8.280 nan 0.000 0.515 84 N N -0.189 118.591 118.700 0.133 0.000 2.459 84 N HA -0.068 4.668 4.740 -0.007 0.000 0.181 84 N C 1.273 176.729 175.510 -0.091 0.000 1.046 84 N CA 0.627 53.683 53.050 0.010 0.000 0.904 84 N CB -0.066 38.429 38.487 0.013 0.000 0.964 84 N HN 0.352 nan 8.380 nan 0.000 0.444 85 L N -0.473 120.674 121.223 -0.127 0.000 2.591 85 L HA 0.167 4.503 4.340 -0.007 0.000 0.228 85 L C 1.265 178.088 176.870 -0.078 0.000 1.133 85 L CA 0.060 54.826 54.840 -0.122 0.000 0.880 85 L CB 0.034 41.993 42.059 -0.167 0.000 1.033 85 L HN 0.265 nan 8.230 nan 0.000 0.450 86 G N -0.071 108.670 108.800 -0.099 0.000 2.176 86 G HA2 -0.249 3.706 3.960 -0.007 0.000 0.253 86 G HA3 -0.249 3.706 3.960 -0.007 0.000 0.253 86 G C 0.284 175.141 174.900 -0.071 0.000 0.979 86 G CA 0.082 45.113 45.100 -0.114 0.000 0.641 86 G HN 0.095 nan 8.290 nan 0.000 0.530 87 V N 2.646 122.559 119.914 -0.002 0.000 2.555 87 V HA 0.350 4.466 4.120 -0.007 0.000 0.286 87 V C 1.000 177.102 176.094 0.013 0.000 1.044 87 V CA -0.513 61.801 62.300 0.023 0.000 1.026 87 V CB 1.318 33.214 31.823 0.122 0.000 0.981 87 V HN 0.237 nan 8.190 nan 0.000 0.480 88 I N 6.641 127.195 120.570 -0.026 0.000 2.301 88 I HA 0.460 4.626 4.170 -0.007 0.000 0.292 88 I C -0.005 176.088 176.117 -0.039 0.000 1.046 88 I CA 0.201 61.488 61.300 -0.021 0.000 1.282 88 I CB 0.304 38.280 38.000 -0.039 0.000 1.409 88 I HN 0.483 nan 8.210 nan 0.000 0.484 89 I N 6.319 126.887 120.570 -0.004 0.000 2.802 89 I HA 0.366 4.532 4.170 -0.007 0.000 0.298 89 I C -0.299 175.778 176.117 -0.067 0.000 1.176 89 I CA -0.874 60.347 61.300 -0.131 0.000 1.025 89 I CB 2.736 40.559 38.000 -0.296 0.000 1.243 89 I HN 0.348 nan 8.210 nan 0.000 0.424 90 K N 3.761 124.071 120.400 -0.150 0.000 2.207 90 K HA 0.513 4.829 4.320 -0.007 0.000 0.255 90 K C -1.841 174.693 176.600 -0.110 0.000 0.941 90 K CA -0.634 55.644 56.287 -0.014 0.000 0.825 90 K CB 2.031 34.530 32.500 -0.002 0.000 1.119 90 K HN 0.354 nan 8.250 nan 0.000 0.430 91 W N 2.892 124.210 121.300 0.030 0.000 2.632 91 W HA 0.471 5.126 4.660 -0.008 0.000 0.328 91 W C -0.218 176.310 176.519 0.017 0.000 1.044 91 W CA -0.661 56.706 57.345 0.036 0.000 1.225 91 W CB 1.381 30.858 29.460 0.029 0.000 1.396 91 W HN 0.270 nan 8.180 nan 0.000 0.499 92 M N 5.059 124.810 119.600 0.252 0.000 2.035 92 M HA 0.448 4.924 4.480 -0.007 0.000 0.286 92 M C -1.891 174.516 176.300 0.178 0.000 0.907 92 M CA -0.377 55.019 55.300 0.159 0.000 0.935 92 M CB 0.528 33.200 32.600 0.119 0.000 1.557 92 M HN 0.352 nan 8.290 nan 0.000 0.426 93 L N 6.680 127.946 121.223 0.072 0.000 2.265 93 L HA 0.586 4.922 4.340 -0.007 0.000 0.289 93 L C -0.878 176.037 176.870 0.074 0.000 1.033 93 L CA -0.564 54.291 54.840 0.025 0.000 0.814 93 L CB 1.010 42.890 42.059 -0.298 0.000 1.203 93 L HN 0.682 nan 8.230 nan 0.000 0.423 94 I N 3.090 123.785 120.570 0.208 0.000 2.418 94 I HA 0.513 4.679 4.170 -0.007 0.000 0.287 94 I C -0.749 175.466 176.117 0.164 0.000 1.008 94 I CA -0.224 61.190 61.300 0.190 0.000 1.104 94 I CB 1.984 40.108 38.000 0.207 0.000 1.264 94 I HN 0.581 nan 8.210 nan 0.000 0.438 95 D N 3.198 123.620 120.400 0.037 0.000 2.663 95 D HA 0.229 4.865 4.640 -0.007 0.000 0.233 95 D C 0.396 176.462 176.300 -0.390 0.000 1.240 95 D CA -0.409 53.528 54.000 -0.105 0.000 0.774 95 D CB 2.520 43.228 40.800 -0.152 0.000 1.443 95 D HN 0.589 nan 8.370 nan 0.000 0.441 96 G N 1.098 109.379 108.800 -0.866 0.000 2.623 96 G HA2 0.017 3.972 3.960 -0.007 0.000 0.214 96 G HA3 0.017 3.972 3.960 -0.007 0.000 0.214 96 G C 0.782 175.326 174.900 -0.592 0.000 1.138 96 G CA 0.208 44.482 45.100 -1.375 0.000 0.794 96 G HN 0.266 nan 8.290 nan 0.000 0.535 97 R N -0.293 120.005 120.500 -0.337 0.000 2.543 97 R HA 0.383 4.718 4.340 -0.007 0.000 0.268 97 R C -0.376 175.847 176.300 -0.128 0.000 1.067 97 R CA -0.588 55.451 56.100 -0.101 0.000 1.142 97 R CB 0.578 30.844 30.300 -0.057 0.000 1.110 97 R HN 0.315 nan 8.270 nan 0.000 0.549 98 H N 0.686 119.630 119.070 -0.211 0.000 2.525 98 H HA 0.103 4.654 4.556 -0.008 0.000 0.339 98 H C -0.258 174.929 175.328 -0.235 0.000 1.109 98 H CA -0.368 55.570 56.048 -0.185 0.000 1.352 98 H CB 0.986 30.702 29.762 -0.078 0.000 1.461 98 H HN 0.461 nan 8.280 nan 0.000 0.533 99 H N 0.260 119.301 119.070 -0.048 0.000 2.547 99 H HA -0.030 4.521 4.556 -0.007 0.000 0.362 99 H C 0.231 175.543 175.328 -0.026 0.000 1.181 99 H CA -0.311 55.702 56.048 -0.059 0.000 1.376 99 H CB 0.601 30.297 29.762 -0.111 0.000 1.488 99 H HN 0.565 nan 8.280 nan 0.000 0.583 100 D N 1.774 122.229 120.400 0.091 0.000 2.450 100 D HA -0.030 4.606 4.640 -0.007 0.000 0.247 100 D C -1.648 174.669 176.300 0.028 0.000 1.162 100 D CA -1.447 52.576 54.000 0.038 0.000 0.879 100 D CB 0.974 41.782 40.800 0.014 0.000 1.163 100 D HN 0.336 nan 8.370 nan 0.000 0.472 101 P HA -0.102 nan 4.420 nan 0.000 0.223 101 P C 1.353 178.643 177.300 -0.017 0.000 1.144 101 P CA 0.811 63.914 63.100 0.004 0.000 0.783 101 P CB -0.139 31.564 31.700 0.005 0.000 0.771 102 I N -4.893 115.664 120.570 -0.022 0.000 2.916 102 I HA -0.118 4.048 4.170 -0.007 0.000 0.267 102 I C 1.465 177.554 176.117 -0.046 0.000 1.263 102 I CA 1.300 62.584 61.300 -0.027 0.000 1.471 102 I CB -0.747 37.245 38.000 -0.013 0.000 1.089 102 I HN -0.095 nan 8.210 nan 0.000 0.468 103 L N 0.910 122.096 121.223 -0.063 0.000 2.509 103 L HA 0.159 4.495 4.340 -0.007 0.000 0.222 103 L C 0.671 177.477 176.870 -0.108 0.000 1.123 103 L CA 0.187 54.958 54.840 -0.115 0.000 0.856 103 L CB -0.567 41.401 42.059 -0.152 0.000 0.985 103 L HN 0.330 nan 8.230 nan 0.000 0.456 104 N N -0.330 118.328 118.700 -0.071 0.000 2.399 104 N HA 0.270 5.005 4.740 -0.007 0.000 0.250 104 N C 1.018 176.494 175.510 -0.057 0.000 1.272 104 N CA 0.529 53.545 53.050 -0.058 0.000 0.928 104 N CB 0.458 38.925 38.487 -0.034 0.000 1.158 104 N HN 0.116 nan 8.380 nan 0.000 0.463 105 G N 0.055 108.828 108.800 -0.045 0.000 2.153 105 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.252 105 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.252 105 G C -0.354 174.517 174.900 -0.049 0.000 0.994 105 G CA -0.016 45.061 45.100 -0.039 0.000 0.698 105 G HN 0.347 nan 8.290 nan 0.000 0.521 106 L N -0.567 120.620 121.223 -0.059 0.000 2.305 106 L HA 0.483 4.819 4.340 -0.007 0.000 0.284 106 L C 1.763 178.620 176.870 -0.021 0.000 1.013 106 L CA -1.157 53.642 54.840 -0.068 0.000 0.819 106 L CB 1.344 43.332 42.059 -0.118 0.000 1.227 106 L HN 0.040 nan 8.230 nan 0.000 0.417 107 R N 1.145 121.649 120.500 0.007 0.000 2.152 107 R HA -0.127 4.208 4.340 -0.007 0.000 0.232 107 R C 1.089 177.427 176.300 0.064 0.000 1.117 107 R CA 1.448 57.569 56.100 0.035 0.000 0.981 107 R CB -0.054 30.274 30.300 0.047 0.000 0.870 107 R HN 0.755 nan 8.270 nan 0.000 0.451 108 D N 0.294 120.752 120.400 0.096 0.000 2.349 108 D HA -0.051 4.585 4.640 -0.007 0.000 0.224 108 D C 0.514 176.937 176.300 0.205 0.000 1.029 108 D CA 0.230 54.330 54.000 0.167 0.000 0.879 108 D CB 0.227 41.184 40.800 0.261 0.000 0.906 108 D HN 0.069 nan 8.370 nan 0.000 0.528 109 V N 0.335 120.314 119.914 0.107 0.000 2.443 109 V HA 0.435 4.551 4.120 -0.007 0.000 0.293 109 V C -1.031 175.073 176.094 0.017 0.000 1.021 109 V CA -0.371 61.981 62.300 0.087 0.000 0.848 109 V CB 1.737 33.547 31.823 -0.023 0.000 0.998 109 V HN -0.043 nan 8.190 nan 0.000 0.424 110 T N 8.677 123.253 114.554 0.037 0.000 2.749 110 T HA 0.564 4.910 4.350 -0.007 0.000 0.287 110 T C -0.218 174.448 174.700 -0.056 0.000 0.970 110 T CA -0.188 61.912 62.100 0.001 0.000 0.980 110 T CB 0.801 69.689 68.868 0.035 0.000 0.924 110 T HN 0.644 nan 8.240 nan 0.000 0.456 111 L N 3.732 124.888 121.223 -0.111 0.000 2.275 111 L HA 0.653 4.989 4.340 -0.007 0.000 0.288 111 L C -0.427 176.395 176.870 -0.080 0.000 1.046 111 L CA -0.986 53.731 54.840 -0.205 0.000 0.805 111 L CB 1.264 43.169 42.059 -0.255 0.000 1.193 111 L HN 0.308 nan 8.230 nan 0.000 0.426 112 V N 1.753 121.652 119.914 -0.025 0.000 2.540 112 V HA 0.326 4.442 4.120 -0.007 0.000 0.302 112 V C 0.049 176.127 176.094 -0.027 0.000 1.035 112 V CA -0.480 61.822 62.300 0.003 0.000 0.873 112 V CB 2.057 33.923 31.823 0.072 0.000 0.992 112 V HN 0.736 nan 8.190 nan 0.000 0.428 113 T N 5.973 120.460 114.554 -0.113 0.000 3.145 113 T HA 0.533 4.879 4.350 -0.007 0.000 0.348 113 T C -0.186 174.367 174.700 -0.245 0.000 1.299 113 T CA -0.458 61.518 62.100 -0.207 0.000 1.037 113 T CB -0.326 68.400 68.868 -0.237 0.000 1.122 113 T HN 0.421 nan 8.240 nan 0.000 0.600 114 R N 1.573 121.883 120.500 -0.316 0.000 2.561 114 R HA 0.339 4.675 4.340 -0.007 0.000 0.266 114 R C -1.688 174.402 176.300 -0.350 0.000 1.091 114 R CA -0.783 55.090 56.100 -0.378 0.000 0.927 114 R CB 1.468 31.437 30.300 -0.553 0.000 1.240 114 R HN 0.355 nan 8.270 nan 0.000 0.449 115 F N 2.247 122.108 119.950 -0.148 0.000 2.411 115 F HA 0.216 4.740 4.527 -0.004 0.000 0.355 115 F C 1.072 176.806 175.800 -0.110 0.000 1.117 115 F CA -0.736 57.215 58.000 -0.082 0.000 1.139 115 F CB 1.158 40.128 39.000 -0.050 0.000 1.120 115 F HN 0.150 nan 8.300 nan 0.000 0.493 116 V N 1.317 121.325 119.914 0.157 0.000 2.686 116 V HA 0.571 4.686 4.120 -0.007 0.000 0.295 116 V C -0.533 175.662 176.094 0.167 0.000 1.055 116 V CA -0.541 61.862 62.300 0.172 0.000 1.050 116 V CB 1.063 33.055 31.823 0.281 0.000 0.984 116 V HN 0.731 nan 8.190 nan 0.000 0.482 117 D N 1.303 121.815 120.400 0.186 0.000 2.533 117 D HA 0.283 4.919 4.640 -0.007 0.000 0.247 117 D C 0.705 177.090 176.300 0.141 0.000 1.056 117 D CA -0.401 53.676 54.000 0.128 0.000 1.054 117 D CB 1.419 42.276 40.800 0.096 0.000 1.400 117 D HN 0.600 nan 8.370 nan 0.000 0.533 118 E N -0.290 119.963 120.200 0.088 0.000 2.097 118 E HA -0.329 4.016 4.350 -0.007 0.000 0.196 118 E C 1.422 178.060 176.600 0.063 0.000 1.000 118 E CA 1.456 57.895 56.400 0.065 0.000 0.804 118 E CB 0.138 29.861 29.700 0.039 0.000 0.740 118 E HN 0.627 nan 8.360 nan 0.000 0.454 119 E N -0.463 119.783 120.200 0.076 0.000 2.077 119 E HA -0.237 4.109 4.350 -0.007 0.000 0.193 119 E C 1.992 178.641 176.600 0.082 0.000 0.989 119 E CA 1.139 57.579 56.400 0.067 0.000 0.800 119 E CB -0.324 29.421 29.700 0.074 0.000 0.746 119 E HN 0.413 nan 8.360 nan 0.000 0.452 120 Y N 1.348 121.666 120.300 0.029 0.000 2.200 120 Y HA -0.140 4.403 4.550 -0.012 0.000 0.290 120 Y C 2.137 178.056 175.900 0.032 0.000 1.137 120 Y CA 1.426 59.547 58.100 0.034 0.000 1.163 120 Y CB -0.287 38.201 38.460 0.047 0.000 0.988 120 Y HN 0.012 nan 8.280 nan 0.000 0.518 121 L N -0.047 121.178 121.223 0.004 0.000 2.079 121 L HA -0.282 4.054 4.340 -0.007 0.000 0.210 121 L C 2.583 179.384 176.870 -0.116 0.000 1.081 121 L CA 1.632 56.436 54.840 -0.060 0.000 0.752 121 L CB -0.516 41.558 42.059 0.025 0.000 0.896 121 L HN 0.198 nan 8.230 nan 0.000 0.433 122 R N -0.164 120.288 120.500 -0.079 0.000 2.081 122 R HA -0.133 4.203 4.340 -0.007 0.000 0.235 122 R C 2.552 178.785 176.300 -0.112 0.000 1.131 122 R CA 1.743 57.799 56.100 -0.075 0.000 0.960 122 R CB -0.699 29.576 30.300 -0.041 0.000 0.856 122 R HN 0.506 nan 8.270 nan 0.000 0.436 123 S N 1.783 117.388 115.700 -0.159 0.000 2.383 123 S HA -0.106 4.360 4.470 -0.007 0.000 0.227 123 S C 2.215 176.685 174.600 -0.217 0.000 1.026 123 S CA 1.178 59.275 58.200 -0.171 0.000 0.981 123 S CB -0.619 62.489 63.200 -0.153 0.000 0.818 123 S HN 0.541 nan 8.310 nan 0.000 0.472 124 I N -0.475 119.885 120.570 -0.350 0.000 2.546 124 I HA 0.100 4.265 4.170 -0.007 0.000 0.255 124 I C 2.239 178.281 176.117 -0.125 0.000 1.163 124 I CA 1.532 62.674 61.300 -0.264 0.000 1.457 124 I CB -0.244 37.555 38.000 -0.334 0.000 1.092 124 I HN 0.146 nan 8.210 nan 0.000 0.434 125 K N 2.212 122.546 120.400 -0.110 0.000 2.025 125 K HA -0.107 4.208 4.320 -0.007 0.000 0.207 125 K C 2.002 178.587 176.600 -0.025 0.000 1.049 125 K CA 1.808 58.063 56.287 -0.053 0.000 0.933 125 K CB -0.254 32.213 32.500 -0.056 0.000 0.714 125 K HN 0.343 nan 8.250 nan 0.000 0.438 126 K N 0.485 120.853 120.400 -0.053 0.000 2.147 126 K HA -0.194 4.122 4.320 -0.007 0.000 0.205 126 K C 2.208 178.813 176.600 0.009 0.000 1.049 126 K CA 1.802 58.064 56.287 -0.042 0.000 0.936 126 K CB -0.105 32.359 32.500 -0.060 0.000 0.722 126 K HN 0.529 nan 8.250 nan 0.000 0.446 127 Q N 0.277 120.068 119.800 -0.016 0.000 2.269 127 Q HA -0.072 4.264 4.340 -0.007 0.000 0.201 127 Q C 1.741 177.751 176.000 0.017 0.000 0.946 127 Q CA 0.737 56.540 55.803 -0.000 0.000 0.877 127 Q CB 0.057 28.779 28.738 -0.026 0.000 0.963 127 Q HN 0.091 nan 8.270 nan 0.000 0.472 128 L N 1.148 122.381 121.223 0.015 0.000 2.179 128 L HA 0.025 4.361 4.340 -0.007 0.000 0.208 128 L C 1.275 178.162 176.870 0.028 0.000 1.096 128 L CA 0.978 55.825 54.840 0.013 0.000 0.779 128 L CB -1.216 40.843 42.059 0.001 0.000 0.922 128 L HN 0.432 nan 8.230 nan 0.000 0.443 129 H N 3.194 122.243 119.070 -0.034 0.000 3.173 129 H HA -0.053 4.499 4.556 -0.006 0.000 0.311 129 H C -1.555 173.758 175.328 -0.025 0.000 0.972 129 H CA -0.363 55.667 56.048 -0.030 0.000 1.384 129 H CB 0.870 30.614 29.762 -0.030 0.000 1.349 129 H HN 0.097 nan 8.280 nan 0.000 0.582 130 P HA 0.160 nan 4.420 nan 0.000 0.250 130 P C -0.598 176.585 177.300 -0.196 0.000 1.808 130 P CA -0.426 62.342 63.100 -0.554 0.000 1.117 130 P CB 0.152 31.447 31.700 -0.675 0.000 1.602 131 S N 1.161 116.791 115.700 -0.117 0.000 2.585 131 S HA 0.205 4.671 4.470 -0.007 0.000 0.273 131 S C 0.513 175.081 174.600 -0.053 0.000 1.339 131 S CA -0.328 57.825 58.200 -0.078 0.000 1.028 131 S CB 0.720 63.882 63.200 -0.064 0.000 0.906 131 S HN 0.064 nan 8.310 nan 0.000 0.528 132 K N 2.092 122.459 120.400 -0.056 0.000 2.322 132 K HA 0.358 4.674 4.320 -0.007 0.000 0.283 132 K C -0.357 176.213 176.600 -0.050 0.000 1.042 132 K CA 0.122 56.382 56.287 -0.044 0.000 0.958 132 K CB 0.414 32.884 32.500 -0.050 0.000 0.984 132 K HN 0.495 nan 8.250 nan 0.000 0.473 133 I N 4.201 124.752 120.570 -0.032 0.000 2.412 133 I HA 0.366 4.531 4.170 -0.007 0.000 0.296 133 I C 0.173 176.284 176.117 -0.010 0.000 0.987 133 I CA -0.754 60.529 61.300 -0.028 0.000 1.180 133 I CB 1.216 39.207 38.000 -0.015 0.000 1.340 133 I HN 0.297 nan 8.210 nan 0.000 0.455 134 I N 6.639 127.196 120.570 -0.022 0.000 2.382 134 I HA 0.288 4.454 4.170 -0.007 0.000 0.286 134 I C -0.754 175.400 176.117 0.063 0.000 1.002 134 I CA -0.684 60.631 61.300 0.024 0.000 1.135 134 I CB 1.848 39.809 38.000 -0.066 0.000 1.288 134 I HN 0.351 nan 8.210 nan 0.000 0.448 135 L N 8.715 130.004 121.223 0.111 0.000 2.309 135 L HA 0.643 4.979 4.340 -0.007 0.000 0.282 135 L C -0.949 175.955 176.870 0.056 0.000 1.036 135 L CA 0.091 54.980 54.840 0.082 0.000 0.806 135 L CB 1.032 43.129 42.059 0.063 0.000 1.220 135 L HN 0.411 nan 8.230 nan 0.000 0.429 136 I N 4.117 124.674 120.570 -0.022 0.000 2.478 136 I HA 0.375 4.541 4.170 -0.007 0.000 0.287 136 I C -0.660 175.317 176.117 -0.235 0.000 1.042 136 I CA -0.413 60.757 61.300 -0.216 0.000 1.067 136 I CB 2.000 39.722 38.000 -0.463 0.000 1.233 136 I HN 0.649 nan 8.210 nan 0.000 0.431 137 S N 3.622 119.233 115.700 -0.148 0.000 2.502 137 S HA 0.440 4.906 4.470 -0.007 0.000 0.304 137 S C -0.600 174.020 174.600 0.033 0.000 1.097 137 S CA -0.344 57.853 58.200 -0.006 0.000 1.045 137 S CB 1.388 64.624 63.200 0.060 0.000 1.019 137 S HN 0.692 nan 8.310 nan 0.000 0.481 138 D N 3.192 123.683 120.400 0.153 0.000 2.692 138 D HA 0.158 4.794 4.640 -0.007 0.000 0.290 138 D C 0.207 176.622 176.300 0.192 0.000 1.455 138 D CA -0.211 53.906 54.000 0.195 0.000 0.796 138 D CB 0.613 41.603 40.800 0.317 0.000 1.131 138 D HN 0.489 nan 8.370 nan 0.000 0.467 139 V N -1.557 118.455 119.914 0.164 0.000 2.763 139 V HA 0.772 4.888 4.120 -0.007 0.000 0.306 139 V C 0.215 176.356 176.094 0.078 0.000 1.059 139 V CA -0.282 62.098 62.300 0.133 0.000 1.138 139 V CB 0.609 32.502 31.823 0.116 0.000 0.940 139 V HN 0.265 nan 8.190 nan 0.000 0.489 140 R N 2.202 122.738 120.500 0.059 0.000 2.574 140 R HA 0.843 5.179 4.340 -0.007 0.000 0.288 140 R C 0.237 176.524 176.300 -0.022 0.000 1.004 140 R CA -0.024 56.083 56.100 0.013 0.000 0.895 140 R CB 0.608 30.929 30.300 0.035 0.000 1.191 140 R HN 2.025 nan 8.270 nan 0.000 0.444 149 S N -0.461 115.191 115.700 -0.081 0.000 2.600 149 S HA 0.262 4.727 4.470 -0.007 0.000 0.265 149 S C 0.925 175.431 174.600 -0.157 0.000 1.325 149 S CA 0.666 58.812 58.200 -0.091 0.000 1.002 149 S CB 0.720 63.867 63.200 -0.088 0.000 0.921 149 S HN 0.290 nan 8.310 nan 0.000 0.554 150 T N 1.503 115.958 114.554 -0.164 0.000 2.904 150 T HA 0.033 4.379 4.350 -0.007 0.000 0.267 150 T C 2.112 176.646 174.700 -0.277 0.000 1.059 150 T CA 1.195 63.149 62.100 -0.244 0.000 1.137 150 T CB -0.762 67.966 68.868 -0.234 0.000 0.879 150 T HN 0.790 nan 8.240 nan 0.000 0.467 151 A N 1.909 124.602 122.820 -0.212 0.000 1.902 151 A HA -0.145 4.171 4.320 -0.007 0.000 0.217 151 A C 2.128 179.579 177.584 -0.221 0.000 1.181 151 A CA 1.607 53.523 52.037 -0.202 0.000 0.623 151 A CB -0.544 18.370 19.000 -0.143 0.000 0.818 151 A HN 0.318 nan 8.150 nan 0.000 0.443 152 D N 0.216 120.491 120.400 -0.208 0.000 2.084 152 D HA -0.120 4.516 4.640 -0.007 0.000 0.194 152 D C 2.081 178.188 176.300 -0.321 0.000 0.990 152 D CA 1.178 55.047 54.000 -0.218 0.000 0.826 152 D CB -0.426 40.267 40.800 -0.177 0.000 0.971 152 D HN 0.433 nan 8.370 nan 0.000 0.453 153 L N 0.515 121.504 121.223 -0.390 0.000 1.971 153 L HA -0.210 4.126 4.340 -0.007 0.000 0.215 153 L C 2.745 179.108 176.870 -0.845 0.000 1.072 153 L CA 1.025 55.474 54.840 -0.651 0.000 0.758 153 L CB -0.764 40.997 42.059 -0.495 0.000 0.889 153 L HN 0.072 nan 8.230 nan 0.000 0.433 154 L N -0.659 120.213 121.223 -0.584 0.000 2.043 154 L HA -0.279 4.057 4.340 -0.007 0.000 0.212 154 L C 2.885 179.552 176.870 -0.339 0.000 1.075 154 L CA 1.558 56.087 54.840 -0.518 0.000 0.752 154 L CB -0.631 41.135 42.059 -0.489 0.000 0.891 154 L HN 0.294 nan 8.230 nan 0.000 0.432 155 S N -0.164 115.358 115.700 -0.298 0.000 2.382 155 S HA -0.178 4.287 4.470 -0.007 0.000 0.228 155 S C 1.649 176.138 174.600 -0.185 0.000 1.027 155 S CA 1.792 59.874 58.200 -0.197 0.000 0.991 155 S CB -0.324 62.771 63.200 -0.175 0.000 0.823 155 S HN 0.506 nan 8.310 nan 0.000 0.469 156 N N -0.824 117.695 118.700 -0.302 0.000 2.106 156 N HA -0.095 4.641 4.740 -0.007 0.000 0.188 156 N C 1.455 176.894 175.510 -0.117 0.000 1.029 156 N CA 1.576 54.475 53.050 -0.252 0.000 0.848 156 N CB -0.274 37.978 38.487 -0.392 0.000 1.007 156 N HN 0.384 nan 8.380 nan 0.000 0.423 157 Y N 1.244 121.539 120.300 -0.009 0.000 2.224 157 Y HA -0.047 4.499 4.550 -0.007 0.000 0.289 157 Y C 2.449 178.375 175.900 0.043 0.000 1.146 157 Y CA 0.411 58.542 58.100 0.051 0.000 1.182 157 Y CB -1.017 37.498 38.460 0.092 0.000 0.983 157 Y HN 0.077 nan 8.280 nan 0.000 0.524 158 A N -0.266 122.624 122.820 0.116 0.000 1.898 158 A HA -0.142 4.174 4.320 -0.007 0.000 0.216 158 A C 2.269 179.891 177.584 0.063 0.000 1.181 158 A CA 1.498 53.582 52.037 0.079 0.000 0.620 158 A CB -1.031 17.978 19.000 0.015 0.000 0.819 158 A HN 0.374 nan 8.150 nan 0.000 0.442 159 L N -0.030 121.218 121.223 0.041 0.000 2.056 159 L HA -0.178 4.158 4.340 -0.007 0.000 0.207 159 L C 2.462 179.375 176.870 0.072 0.000 1.078 159 L CA 2.192 57.059 54.840 0.046 0.000 0.749 159 L CB -0.752 41.325 42.059 0.030 0.000 0.901 159 L HN 0.499 nan 8.230 nan 0.000 0.433 160 Q N -0.722 119.139 119.800 0.102 0.000 2.124 160 Q HA -0.192 4.144 4.340 -0.007 0.000 0.202 160 Q C 1.789 177.841 176.000 0.087 0.000 0.977 160 Q CA 1.567 57.438 55.803 0.112 0.000 0.850 160 Q CB -0.242 28.597 28.738 0.168 0.000 0.901 160 Q HN 0.573 nan 8.270 nan 0.000 0.429 161 N N -0.003 118.753 118.700 0.093 0.000 2.270 161 N HA -0.085 4.651 4.740 -0.007 0.000 0.181 161 N C 1.658 177.188 175.510 0.034 0.000 1.016 161 N CA 0.576 53.666 53.050 0.066 0.000 0.870 161 N CB -0.147 38.392 38.487 0.086 0.000 0.979 161 N HN 0.011 nan 8.380 nan 0.000 0.431 162 V N 1.092 121.029 119.914 0.038 0.000 2.667 162 V HA -0.061 4.055 4.120 -0.007 0.000 0.252 162 V C 2.108 178.211 176.094 0.014 0.000 1.065 162 V CA 0.953 63.266 62.300 0.021 0.000 1.083 162 V CB -0.273 31.567 31.823 0.028 0.000 0.692 162 V HN 0.254 nan 8.190 nan 0.000 0.468 163 M N -0.915 118.701 119.600 0.027 0.000 2.086 163 M HA -0.171 4.304 4.480 -0.007 0.000 0.261 163 M C 2.057 178.347 176.300 -0.017 0.000 1.067 163 M CA 2.129 57.443 55.300 0.024 0.000 1.116 163 M CB -0.384 32.246 32.600 0.049 0.000 1.348 163 M HN 0.254 nan 8.290 nan 0.000 0.407 164 I N -0.256 120.291 120.570 -0.039 0.000 2.315 164 I HA -0.253 3.913 4.170 -0.007 0.000 0.248 164 I C 2.555 178.583 176.117 -0.148 0.000 1.117 164 I CA 1.451 62.673 61.300 -0.131 0.000 1.404 164 I CB -0.391 37.521 38.000 -0.147 0.000 1.071 164 I HN 0.340 nan 8.210 nan 0.000 0.419 165 S N 0.800 116.449 115.700 -0.085 0.000 2.387 165 S HA -0.031 4.435 4.470 -0.007 0.000 0.226 165 S C 1.929 176.492 174.600 -0.062 0.000 1.026 165 S CA 0.778 58.934 58.200 -0.073 0.000 0.972 165 S CB -0.564 62.611 63.200 -0.041 0.000 0.814 165 S HN 0.386 nan 8.310 nan 0.000 0.477 166 I N 0.475 121.017 120.570 -0.047 0.000 2.296 166 I HA 0.003 4.169 4.170 -0.007 0.000 0.242 166 I C 1.974 178.063 176.117 -0.047 0.000 1.087 166 I CA 0.528 61.804 61.300 -0.040 0.000 1.393 166 I CB -0.232 37.753 38.000 -0.025 0.000 1.093 166 I HN 0.219 nan 8.210 nan 0.000 0.421 167 L N 0.405 121.600 121.223 -0.047 0.000 2.201 167 L HA -0.075 4.260 4.340 -0.007 0.000 0.212 167 L C 1.038 177.870 176.870 -0.064 0.000 1.105 167 L CA 1.023 55.837 54.840 -0.045 0.000 0.775 167 L CB -1.476 40.566 42.059 -0.029 0.000 0.913 167 L HN 0.428 nan 8.230 nan 0.000 0.440 168 N N 0.455 119.090 118.700 -0.107 0.000 2.667 168 N HA -0.137 4.599 4.740 -0.007 0.000 0.263 168 N C -2.198 173.235 175.510 -0.128 0.000 1.038 168 N CA -0.135 52.828 53.050 -0.145 0.000 0.749 168 N CB -0.118 38.316 38.487 -0.089 0.000 0.892 168 N HN 0.206 nan 8.380 nan 0.000 0.546 169 P HA 0.061 nan 4.420 nan 0.000 0.276 169 P C 1.176 178.496 177.300 0.032 0.000 1.252 169 P CA -0.305 62.764 63.100 -0.051 0.000 0.802 169 P CB 1.100 32.795 31.700 -0.009 0.000 1.035 170 V N -2.264 117.716 119.914 0.110 0.000 3.129 170 V HA 0.416 4.532 4.120 -0.007 0.000 0.259 170 V C 0.699 176.973 176.094 0.300 0.000 1.116 170 V CA 1.128 63.532 62.300 0.173 0.000 1.127 170 V CB -1.053 30.808 31.823 0.064 0.000 0.742 170 V HN 0.772 nan 8.190 nan 0.000 0.474 171 A N -0.022 123.001 122.820 0.338 0.000 2.601 171 A HA 0.833 5.149 4.320 -0.007 0.000 0.291 171 A C -0.511 177.344 177.584 0.453 0.000 1.075 171 A CA 0.126 52.381 52.037 0.363 0.000 0.671 171 A CB 1.387 20.510 19.000 0.205 0.000 1.277 171 A HN 1.374 nan 8.150 nan 0.000 0.417 172 S N -0.401 115.550 115.700 0.419 0.000 2.537 172 S HA 0.778 5.244 4.470 -0.007 0.000 0.271 172 S C -0.890 173.546 174.600 -0.272 0.000 1.148 172 S CA 0.028 58.340 58.200 0.186 0.000 0.868 172 S CB 1.459 64.803 63.200 0.241 0.000 1.115 172 S HN 2.037 nan 8.310 nan 0.000 0.461 173 S N 2.204 117.615 115.700 -0.481 0.000 2.552 173 S HA 0.731 5.197 4.470 -0.007 0.000 0.314 173 S C -1.101 173.347 174.600 -0.254 0.000 1.099 173 S CA -0.716 57.089 58.200 -0.658 0.000 1.070 173 S CB 0.020 62.660 63.200 -0.933 0.000 0.998 173 S HN 0.710 nan 8.310 nan 0.000 0.474 174 L N 3.985 125.127 121.223 -0.134 0.000 2.362 174 L HA 0.566 4.902 4.340 -0.007 0.000 0.271 174 L C 0.063 176.980 176.870 0.077 0.000 1.002 174 L CA -0.993 53.844 54.840 -0.005 0.000 0.818 174 L CB 1.945 44.020 42.059 0.028 0.000 1.298 174 L HN 0.578 nan 8.230 nan 0.000 0.420 175 K N 2.898 123.379 120.400 0.135 0.000 2.412 175 K HA 0.060 4.376 4.320 -0.007 0.000 0.281 175 K C -1.290 175.511 176.600 0.334 0.000 1.027 175 K CA -0.027 56.373 56.287 0.188 0.000 0.989 175 K CB 0.787 33.398 32.500 0.185 0.000 0.935 175 K HN 0.656 nan 8.250 nan 0.000 0.475 176 W N 6.945 128.252 121.300 0.011 0.000 2.835 176 W HA 0.269 4.923 4.660 -0.010 0.000 0.326 176 W C -1.708 174.737 176.519 -0.124 0.000 1.024 176 W CA -0.818 56.466 57.345 -0.101 0.000 1.267 176 W CB 1.019 30.364 29.460 -0.192 0.000 1.267 176 W HN 0.540 nan 8.180 nan 0.000 0.412 177 R N 5.583 125.711 120.500 -0.619 0.000 2.502 177 R HA 0.329 4.664 4.340 -0.007 0.000 0.300 177 R C -0.852 174.790 176.300 -1.096 0.000 0.984 177 R CA -0.315 55.297 56.100 -0.812 0.000 0.882 177 R CB 1.636 31.741 30.300 -0.325 0.000 1.180 177 R HN 0.544 nan 8.270 nan 0.000 0.444 178 C N 6.289 124.703 119.300 -1.477 0.000 2.637 178 C HA 0.342 4.797 4.460 -0.007 0.000 0.418 178 C C -1.901 172.778 174.990 -0.519 0.000 1.319 178 C CA -1.313 57.095 59.018 -1.018 0.000 1.949 178 C CB 0.087 27.243 27.740 -0.974 0.000 2.639 178 C HN 0.590 nan 8.230 nan 0.000 0.594 179 P HA 0.118 nan 4.420 nan 0.000 0.269 179 P C -0.788 176.352 177.300 -0.267 0.000 1.217 179 P CA 0.194 63.075 63.100 -0.365 0.000 0.783 179 P CB 0.211 31.821 31.700 -0.151 0.000 0.898 180 F N 2.464 122.469 119.950 0.091 0.000 2.443 180 F HA 0.155 4.679 4.527 -0.004 0.000 0.353 180 F C -0.751 175.172 175.800 0.205 0.000 1.101 180 F CA -1.982 56.064 58.000 0.077 0.000 1.226 180 F CB -0.750 38.233 39.000 -0.030 0.000 1.140 180 F HN 0.352 nan 8.300 nan 0.000 0.557 181 P HA -0.237 nan 4.420 nan 0.000 0.216 181 P C 0.840 178.295 177.300 0.258 0.000 1.150 181 P CA 1.877 65.126 63.100 0.248 0.000 0.843 181 P CB -0.017 31.740 31.700 0.096 0.000 0.787 182 D N -0.680 119.851 120.400 0.218 0.000 2.378 182 D HA -0.145 4.491 4.640 -0.007 0.000 0.227 182 D C 1.094 177.506 176.300 0.187 0.000 1.012 182 D CA 0.701 54.804 54.000 0.171 0.000 0.905 182 D CB -0.720 40.151 40.800 0.117 0.000 0.895 182 D HN 0.320 nan 8.370 nan 0.000 0.532 183 Q N -0.646 119.298 119.800 0.240 0.000 2.129 183 Q HA 0.102 4.438 4.340 -0.007 0.000 0.274 183 Q C -0.538 175.565 176.000 0.171 0.000 0.854 183 Q CA -0.569 55.337 55.803 0.171 0.000 1.123 183 Q CB 0.615 29.441 28.738 0.148 0.000 1.226 183 Q HN 0.316 nan 8.270 nan 0.000 0.454 184 W N 0.824 122.157 121.300 0.055 0.000 2.210 184 W HA 0.108 4.768 4.660 0.001 0.000 0.330 184 W C -0.025 176.522 176.519 0.047 0.000 1.334 184 W CA 0.660 58.041 57.345 0.060 0.000 1.227 184 W CB 0.579 30.085 29.460 0.076 0.000 1.178 184 W HN 0.271 nan 8.180 nan 0.000 0.560 185 I N 3.139 123.363 120.570 -0.577 0.000 3.673 185 I HA 0.014 4.180 4.170 -0.007 0.000 0.281 185 I C -0.290 175.648 176.117 -0.299 0.000 1.182 185 I CA 0.625 61.733 61.300 -0.320 0.000 1.391 185 I CB 0.459 38.279 38.000 -0.300 0.000 1.383 185 I HN 0.237 nan 8.210 nan 0.000 0.456 186 K N -0.125 119.927 120.400 -0.581 0.000 2.625 186 K HA 0.328 4.644 4.320 -0.007 0.000 0.284 186 K C -1.878 174.756 176.600 0.056 0.000 0.984 186 K CA -0.884 55.340 56.287 -0.105 0.000 0.865 186 K CB 1.134 33.630 32.500 -0.008 0.000 1.468 186 K HN -0.315 nan 8.250 nan 0.000 0.407 187 D N 1.082 121.773 120.400 0.484 0.000 2.362 187 D HA 0.434 5.070 4.640 -0.007 0.000 0.242 187 D C -0.333 176.248 176.300 0.468 0.000 1.132 187 D CA 0.346 54.697 54.000 0.584 0.000 0.907 187 D CB 0.328 41.339 40.800 0.352 0.000 1.195 187 D HN 0.455 nan 8.370 nan 0.000 0.429 188 F N -1.146 118.876 119.950 0.121 0.000 2.789 188 F HA 0.574 5.099 4.527 -0.004 0.000 0.319 188 F C -1.733 174.043 175.800 -0.041 0.000 1.168 188 F CA -1.395 56.674 58.000 0.115 0.000 0.934 188 F CB 0.655 39.718 39.000 0.106 0.000 1.375 188 F HN 0.087 nan 8.300 nan 0.000 0.480 189 Y N 1.983 122.319 120.300 0.060 0.000 2.393 189 Y HA 0.738 5.283 4.550 -0.009 0.000 0.341 189 Y C 0.134 175.984 175.900 -0.082 0.000 0.988 189 Y CA -1.297 56.753 58.100 -0.084 0.000 1.078 189 Y CB 1.816 40.271 38.460 -0.008 0.000 1.203 189 Y HN 0.706 nan 8.280 nan 0.000 0.453 190 I N 0.494 120.971 120.570 -0.156 0.000 2.846 190 I HA 0.764 4.929 4.170 -0.007 0.000 0.307 190 I C -2.998 173.034 176.117 -0.141 0.000 1.053 190 I CA -3.112 58.033 61.300 -0.259 0.000 1.050 190 I CB 2.305 39.829 38.000 -0.794 0.000 1.239 190 I HN 0.259 nan 8.210 nan 0.000 0.439 191 P HA 0.054 nan 4.420 nan 0.000 0.272 191 P C -0.973 176.303 177.300 -0.041 0.000 1.223 191 P CA 0.080 63.186 63.100 0.010 0.000 0.784 191 P CB 0.289 32.039 31.700 0.084 0.000 0.923 192 H N 1.359 120.401 119.070 -0.047 0.000 2.764 192 H HA 0.462 5.013 4.556 -0.008 0.000 0.341 192 H C 0.087 175.361 175.328 -0.091 0.000 1.072 192 H CA 0.546 56.551 56.048 -0.071 0.000 1.444 192 H CB 0.101 29.841 29.762 -0.037 0.000 1.458 192 H HN 0.612 nan 8.280 nan 0.000 0.572 193 G N 3.485 111.876 108.800 -0.681 0.000 2.430 193 G HA2 0.057 4.013 3.960 -0.007 0.000 0.300 193 G HA3 0.057 4.013 3.960 -0.007 0.000 0.300 193 G C -1.544 173.147 174.900 -0.348 0.000 1.330 193 G CA -1.126 43.695 45.100 -0.464 0.000 0.813 193 G HN 0.660 nan 8.290 nan 0.000 0.487 194 N N 0.843 119.459 118.700 -0.140 0.000 2.499 194 N HA 0.400 5.136 4.740 -0.007 0.000 0.281 194 N C -0.419 175.231 175.510 0.234 0.000 1.098 194 N CA -0.564 52.496 53.050 0.016 0.000 0.979 194 N CB 1.141 39.632 38.487 0.007 0.000 1.121 194 N HN 0.145 nan 8.380 nan 0.000 0.466 195 K N 2.551 123.170 120.400 0.365 0.000 2.142 195 K HA 0.099 4.415 4.320 -0.007 0.000 0.250 195 K C -0.258 176.622 176.600 0.466 0.000 1.148 195 K CA -0.014 56.519 56.287 0.410 0.000 1.040 195 K CB 0.045 32.836 32.500 0.486 0.000 1.569 195 K HN 0.630 nan 8.250 nan 0.000 0.361 196 M N 3.957 123.768 119.600 0.351 0.000 2.246 196 M HA 0.008 4.484 4.480 -0.007 0.000 0.350 196 M C -0.699 175.653 176.300 0.086 0.000 1.406 196 M CA -0.417 54.957 55.300 0.123 0.000 1.089 196 M CB 0.332 33.046 32.600 0.190 0.000 1.782 196 M HN 0.220 nan 8.290 nan 0.000 0.457 197 L N 5.282 126.517 121.223 0.019 0.000 2.417 197 L HA 0.218 4.554 4.340 -0.007 0.000 0.268 197 L C -0.044 176.878 176.870 0.087 0.000 1.158 197 L CA 0.520 55.433 54.840 0.121 0.000 0.819 197 L CB 1.200 43.356 42.059 0.163 0.000 1.112 197 L HN 0.628 nan 8.230 nan 0.000 0.458 198 Q N 4.649 124.498 119.800 0.081 0.000 2.381 198 Q HA 0.373 4.709 4.340 -0.007 0.000 0.263 198 Q C -2.237 173.710 176.000 -0.089 0.000 1.030 198 Q CA -1.850 53.930 55.803 -0.038 0.000 0.772 198 Q CB 1.655 30.394 28.738 0.002 0.000 1.232 198 Q HN 0.386 nan 8.270 nan 0.000 0.476 199 P HA 0.043 nan 4.420 nan 0.000 0.272 199 P C -0.383 176.842 177.300 -0.124 0.000 1.223 199 P CA -0.019 62.866 63.100 -0.359 0.000 0.784 199 P CB 0.392 31.732 31.700 -0.599 0.000 0.923 200 F N -2.645 117.248 119.950 -0.096 0.000 2.988 200 F HA -0.243 4.279 4.527 -0.007 0.000 0.287 200 F C 1.064 176.831 175.800 -0.054 0.000 0.781 200 F CA 0.676 58.627 58.000 -0.081 0.000 1.221 200 F CB -2.413 36.517 39.000 -0.118 0.000 1.392 200 F HN 0.398 nan 8.300 nan 0.000 0.425 201 A N -0.487 122.355 122.820 0.036 0.000 2.327 201 A HA 0.615 4.931 4.320 -0.007 0.000 0.255 201 A C -1.837 175.761 177.584 0.024 0.000 1.099 201 A CA -1.091 50.967 52.037 0.034 0.000 0.801 201 A CB -0.040 18.973 19.000 0.020 0.000 1.062 201 A HN 0.006 nan 8.150 nan 0.000 0.496 202 P HA 0.106 nan 4.420 nan 0.000 0.268 202 P C 0.855 178.138 177.300 -0.028 0.000 1.208 202 P CA 0.166 63.284 63.100 0.030 0.000 0.777 202 P CB 0.510 32.247 31.700 0.061 0.000 0.875 203 S N 0.639 116.296 115.700 -0.072 0.000 2.393 203 S HA -0.237 4.229 4.470 -0.007 0.000 0.234 203 S C 0.882 175.106 174.600 -0.628 0.000 1.064 203 S CA 1.875 59.897 58.200 -0.296 0.000 1.088 203 S CB -0.886 62.174 63.200 -0.232 0.000 0.939 203 S HN 0.550 nan 8.310 nan 0.000 0.448 204 Y N 0.452 120.798 120.300 0.077 0.000 2.660 204 Y HA 0.451 4.997 4.550 -0.008 0.000 0.254 204 Y C 0.823 176.800 175.900 0.129 0.000 1.176 204 Y CA -0.712 57.462 58.100 0.123 0.000 1.195 204 Y CB 0.100 38.679 38.460 0.199 0.000 1.190 204 Y HN 0.055 nan 8.280 nan 0.000 0.535 205 S N 0.800 116.576 115.700 0.126 0.000 2.560 205 S HA 0.387 4.853 4.470 -0.007 0.000 0.284 205 S C 1.134 175.801 174.600 0.111 0.000 1.327 205 S CA 0.345 58.617 58.200 0.119 0.000 1.055 205 S CB 0.853 64.096 63.200 0.071 0.000 0.868 205 S HN 0.438 nan 8.310 nan 0.000 0.506 206 A N 3.594 126.478 122.820 0.105 0.000 2.465 206 A HA 0.319 4.634 4.320 -0.007 0.000 0.255 206 A C 0.495 178.033 177.584 -0.076 0.000 1.274 206 A CA -0.369 51.705 52.037 0.062 0.000 0.920 206 A CB -0.130 18.937 19.000 0.110 0.000 1.033 206 A HN 0.848 nan 8.150 nan 0.000 0.516 207 E N 1.285 121.456 120.200 -0.049 0.000 2.331 207 E HA 0.464 4.810 4.350 -0.007 0.000 0.272 207 E C -0.032 176.545 176.600 -0.038 0.000 1.036 207 E CA -0.263 56.082 56.400 -0.091 0.000 0.864 207 E CB 0.463 30.149 29.700 -0.023 0.000 1.035 207 E HN 0.596 nan 8.360 nan 0.000 0.408 208 M N 1.978 121.551 119.600 -0.045 0.000 2.846 208 M HA 0.636 5.111 4.480 -0.007 0.000 0.282 208 M C -1.199 175.167 176.300 0.111 0.000 1.266 208 M CA -1.176 54.161 55.300 0.061 0.000 0.766 208 M CB 1.790 34.461 32.600 0.118 0.000 1.739 208 M HN 0.132 nan 8.290 nan 0.000 0.442 209 R N 1.495 122.077 120.500 0.136 0.000 2.534 209 R HA 0.639 4.975 4.340 -0.007 0.000 0.301 209 R C -1.510 174.862 176.300 0.120 0.000 0.961 209 R CA -0.854 55.311 56.100 0.108 0.000 0.871 209 R CB 1.395 31.724 30.300 0.049 0.000 1.170 209 R HN 0.735 nan 8.270 nan 0.000 0.446 210 L N 4.188 125.454 121.223 0.071 0.000 2.261 210 L HA 0.383 4.718 4.340 -0.007 0.000 0.289 210 L C -0.779 176.030 176.870 -0.102 0.000 1.059 210 L CA -0.071 54.765 54.840 -0.008 0.000 0.816 210 L CB 0.376 42.368 42.059 -0.112 0.000 1.191 210 L HN 0.474 nan 8.230 nan 0.000 0.431 211 L N 4.800 125.981 121.223 -0.070 0.000 2.272 211 L HA 0.594 4.930 4.340 -0.007 0.000 0.289 211 L C -0.108 176.710 176.870 -0.087 0.000 1.032 211 L CA -0.275 54.492 54.840 -0.123 0.000 0.810 211 L CB 1.179 43.278 42.059 0.067 0.000 1.205 211 L HN 0.593 nan 8.230 nan 0.000 0.422 212 S N 4.047 119.683 115.700 -0.107 0.000 2.549 212 S HA 0.689 5.155 4.470 -0.007 0.000 0.280 212 S C -0.551 173.865 174.600 -0.306 0.000 1.109 212 S CA -0.588 57.455 58.200 -0.262 0.000 0.905 212 S CB 2.487 65.441 63.200 -0.411 0.000 1.081 212 S HN 0.385 nan 8.310 nan 0.000 0.477 213 I N 2.397 122.727 120.570 -0.399 0.000 2.436 213 I HA 0.347 4.513 4.170 -0.007 0.000 0.289 213 I C -1.531 174.343 176.117 -0.405 0.000 1.010 213 I CA -0.719 60.425 61.300 -0.259 0.000 1.098 213 I CB 1.469 39.420 38.000 -0.082 0.000 1.266 213 I HN 0.634 nan 8.210 nan 0.000 0.434 214 Y N 4.305 124.635 120.300 0.050 0.000 2.454 214 Y HA 0.329 4.876 4.550 -0.006 0.000 0.345 214 Y C 0.690 176.610 175.900 0.034 0.000 0.970 214 Y CA -0.475 57.651 58.100 0.042 0.000 1.204 214 Y CB 1.068 39.548 38.460 0.033 0.000 1.122 214 Y HN 0.407 nan 8.280 nan 0.000 0.514 215 T N 2.221 116.855 114.554 0.133 0.000 2.934 215 T HA 0.585 4.931 4.350 -0.007 0.000 0.283 215 T C 0.735 175.490 174.700 0.091 0.000 1.005 215 T CA 0.085 62.239 62.100 0.089 0.000 1.041 215 T CB 1.272 70.172 68.868 0.054 0.000 1.042 215 T HN 1.059 nan 8.240 nan 0.000 0.505 216 G N 1.882 110.719 108.800 0.062 0.000 2.591 216 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.278 216 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.278 216 G C 0.327 175.260 174.900 0.055 0.000 1.293 216 G CA 0.523 45.652 45.100 0.049 0.000 0.930 216 G HN 0.914 nan 8.290 nan 0.000 0.562 217 E N 0.027 120.250 120.200 0.039 0.000 2.548 217 E HA 0.187 4.533 4.350 -0.007 0.000 0.206 217 E C 0.268 176.887 176.600 0.031 0.000 1.005 217 E CA -0.186 56.231 56.400 0.028 0.000 0.951 217 E CB 0.088 29.796 29.700 0.013 0.000 1.035 217 E HN 0.452 nan 8.360 nan 0.000 0.470 218 N N 1.604 120.335 118.700 0.050 0.000 2.495 218 N HA 0.375 5.111 4.740 -0.007 0.000 0.280 218 N C -0.885 174.681 175.510 0.093 0.000 1.168 218 N CA -0.246 52.836 53.050 0.052 0.000 0.978 218 N CB 1.267 39.781 38.487 0.044 0.000 1.191 218 N HN 0.094 nan 8.380 nan 0.000 0.497 219 M N 1.099 120.746 119.600 0.079 0.000 2.165 219 M HA 0.349 4.825 4.480 -0.007 0.000 0.283 219 M C -1.375 174.982 176.300 0.096 0.000 0.978 219 M CA -0.757 54.616 55.300 0.121 0.000 0.948 219 M CB 1.335 33.969 32.600 0.057 0.000 1.599 219 M HN 0.507 nan 8.290 nan 0.000 0.450 220 R N 4.791 125.367 120.500 0.127 0.000 2.294 220 R HA 0.771 5.107 4.340 -0.007 0.000 0.319 220 R C -1.871 174.503 176.300 0.124 0.000 0.984 220 R CA -0.274 55.876 56.100 0.085 0.000 0.861 220 R CB 1.001 31.319 30.300 0.029 0.000 1.104 220 R HN 0.789 nan 8.270 nan 0.000 0.451 221 L N 2.367 123.657 121.223 0.112 0.000 2.304 221 L HA 0.683 5.019 4.340 -0.007 0.000 0.268 221 L C -0.301 176.693 176.870 0.207 0.000 1.010 221 L CA -1.104 53.835 54.840 0.165 0.000 0.813 221 L CB 2.404 44.573 42.059 0.183 0.000 1.315 221 L HN 0.848 nan 8.230 nan 0.000 0.445 222 T N -2.063 112.595 114.554 0.173 0.000 2.971 222 T HA 0.399 4.745 4.350 -0.007 0.000 0.304 222 T C -0.692 173.821 174.700 -0.312 0.000 1.038 222 T CA -0.888 61.225 62.100 0.022 0.000 1.007 222 T CB 1.914 70.776 68.868 -0.010 0.000 1.055 222 T HN 0.553 nan 8.240 nan 0.000 0.451 223 R N 1.456 121.578 120.500 -0.629 0.000 2.438 223 R HA 0.562 4.898 4.340 -0.007 0.000 0.287 223 R C -0.770 175.202 176.300 -0.546 0.000 1.077 223 R CA -0.524 54.917 56.100 -1.100 0.000 1.034 223 R CB 0.815 30.548 30.300 -0.946 0.000 0.993 223 R HN 0.618 nan 8.270 nan 0.000 0.459 224 V N 4.962 124.544 119.914 -0.554 0.000 2.444 224 V HA 0.433 4.549 4.120 -0.007 0.000 0.294 224 V C -0.350 175.734 176.094 -0.018 0.000 1.022 224 V CA -0.191 61.935 62.300 -0.291 0.000 0.850 224 V CB 1.688 33.273 31.823 -0.396 0.000 0.992 224 V HN 1.037 nan 8.190 nan 0.000 0.426 225 T N 2.604 117.125 114.554 -0.056 0.000 2.937 225 T HA 0.395 4.740 4.350 -0.007 0.000 0.283 225 T C 0.961 175.168 174.700 -0.822 0.000 1.012 225 T CA -0.234 61.756 62.100 -0.182 0.000 0.997 225 T CB 1.587 70.351 68.868 -0.174 0.000 1.136 225 T HN 0.690 nan 8.240 nan 0.000 0.551 226 K N 0.183 119.758 120.400 -1.375 0.000 2.147 226 K HA -0.133 4.183 4.320 -0.007 0.000 0.205 226 K C 2.292 178.510 176.600 -0.636 0.000 1.049 226 K CA 1.760 57.106 56.287 -1.568 0.000 0.936 226 K CB -0.543 31.209 32.500 -1.247 0.000 0.722 226 K HN 0.724 nan 8.250 nan 0.000 0.446 227 S N 0.726 116.185 115.700 -0.402 0.000 2.402 227 S HA -0.130 4.336 4.470 -0.007 0.000 0.229 227 S C 1.414 175.926 174.600 -0.148 0.000 1.021 227 S CA 1.221 59.295 58.200 -0.209 0.000 0.974 227 S CB -0.211 62.901 63.200 -0.147 0.000 0.800 227 S HN 0.282 nan 8.310 nan 0.000 0.484 228 D N 2.526 122.833 120.400 -0.154 0.000 2.117 228 D HA 0.062 4.698 4.640 -0.007 0.000 0.198 228 D C 2.299 178.650 176.300 0.084 0.000 0.982 228 D CA 1.401 55.373 54.000 -0.047 0.000 0.828 228 D CB -0.664 40.147 40.800 0.019 0.000 0.967 228 D HN 0.543 nan 8.370 nan 0.000 0.464 229 A N 0.786 123.618 122.820 0.021 0.000 1.978 229 A HA -0.139 4.177 4.320 -0.007 0.000 0.220 229 A C 2.514 180.177 177.584 0.132 0.000 1.170 229 A CA 1.139 53.266 52.037 0.150 0.000 0.636 229 A CB -0.624 18.409 19.000 0.055 0.000 0.810 229 A HN 0.153 nan 8.150 nan 0.000 0.448 230 V N 0.817 120.745 119.914 0.023 0.000 2.358 230 V HA -0.241 3.875 4.120 -0.007 0.000 0.246 230 V C 2.433 178.578 176.094 0.085 0.000 1.047 230 V CA 2.008 64.336 62.300 0.046 0.000 1.035 230 V CB -0.946 30.871 31.823 -0.009 0.000 0.658 230 V HN 0.772 nan 8.190 nan 0.000 0.452 231 N N -0.538 118.197 118.700 0.059 0.000 2.106 231 N HA -0.211 4.525 4.740 -0.007 0.000 0.188 231 N C 2.040 177.665 175.510 0.192 0.000 1.029 231 N CA 1.610 54.702 53.050 0.070 0.000 0.848 231 N CB -0.176 38.307 38.487 -0.006 0.000 1.007 231 N HN 0.451 nan 8.380 nan 0.000 0.423 232 Y N 1.740 122.150 120.300 0.184 0.000 2.114 232 Y HA -0.215 4.331 4.550 -0.006 0.000 0.282 232 Y C 2.675 178.680 175.900 0.175 0.000 1.165 232 Y CA 1.822 59.991 58.100 0.115 0.000 1.148 232 Y CB -0.653 37.723 38.460 -0.140 0.000 0.972 232 Y HN 0.290 nan 8.280 nan 0.000 0.504 233 E N 0.326 120.715 120.200 0.314 0.000 2.085 233 E HA -0.235 4.111 4.350 -0.007 0.000 0.194 233 E C 1.911 178.684 176.600 0.289 0.000 0.994 233 E CA 1.612 58.158 56.400 0.243 0.000 0.801 233 E CB -0.060 29.737 29.700 0.160 0.000 0.743 233 E HN 0.439 nan 8.360 nan 0.000 0.453 234 K N -0.089 120.465 120.400 0.256 0.000 2.116 234 K HA -0.045 4.271 4.320 -0.007 0.000 0.203 234 K C 2.260 179.028 176.600 0.280 0.000 1.052 234 K CA 0.671 57.116 56.287 0.263 0.000 0.952 234 K CB 0.071 32.665 32.500 0.157 0.000 0.729 234 K HN -0.021 nan 8.250 nan 0.000 0.446 235 K N 0.623 121.172 120.400 0.248 0.000 2.025 235 K HA -0.001 4.315 4.320 -0.007 0.000 0.207 235 K C 2.055 178.803 176.600 0.248 0.000 1.049 235 K CA 1.114 57.512 56.287 0.184 0.000 0.933 235 K CB -0.146 32.390 32.500 0.060 0.000 0.714 235 K HN 0.131 nan 8.250 nan 0.000 0.438 236 M N -0.271 119.537 119.600 0.347 0.000 2.213 236 M HA -0.143 4.333 4.480 -0.007 0.000 0.263 236 M C 2.163 178.604 176.300 0.235 0.000 1.062 236 M CA 1.259 56.724 55.300 0.275 0.000 1.105 236 M CB -0.937 31.836 32.600 0.289 0.000 1.385 236 M HN 0.072 nan 8.290 nan 0.000 0.417 237 Y N 0.112 120.551 120.300 0.233 0.000 2.242 237 Y HA -0.278 4.267 4.550 -0.007 0.000 0.291 237 Y C 2.537 178.558 175.900 0.202 0.000 1.137 237 Y CA 1.494 59.756 58.100 0.270 0.000 1.181 237 Y CB -0.628 38.022 38.460 0.318 0.000 0.989 237 Y HN 0.262 nan 8.280 nan 0.000 0.527 238 Y N -0.099 120.195 120.300 -0.011 0.000 2.163 238 Y HA -0.212 4.334 4.550 -0.007 0.000 0.288 238 Y C 2.261 178.067 175.900 -0.157 0.000 1.136 238 Y CA 1.783 59.823 58.100 -0.100 0.000 1.147 238 Y CB -0.985 37.447 38.460 -0.047 0.000 0.987 238 Y HN 0.190 nan 8.280 nan 0.000 0.509 239 L N 1.280 122.250 121.223 -0.423 0.000 2.013 239 L HA -0.266 4.070 4.340 -0.007 0.000 0.212 239 L C 1.913 178.540 176.870 -0.405 0.000 1.073 239 L CA 2.315 56.877 54.840 -0.464 0.000 0.753 239 L CB -1.099 40.833 42.059 -0.213 0.000 0.890 239 L HN 0.254 nan 8.230 nan 0.000 0.432 240 N N -0.187 118.335 118.700 -0.297 0.000 2.080 240 N HA -0.187 4.549 4.740 -0.007 0.000 0.189 240 N C 1.877 177.152 175.510 -0.391 0.000 1.036 240 N CA 1.472 54.319 53.050 -0.338 0.000 0.846 240 N CB -0.327 37.993 38.487 -0.279 0.000 1.015 240 N HN 0.281 nan 8.380 nan 0.000 0.423 241 K N 0.772 120.942 120.400 -0.383 0.000 2.057 241 K HA 0.067 4.383 4.320 -0.007 0.000 0.206 241 K C 1.622 178.077 176.600 -0.242 0.000 1.050 241 K CA 0.927 57.054 56.287 -0.268 0.000 0.935 241 K CB -0.039 32.168 32.500 -0.489 0.000 0.715 241 K HN 0.024 nan 8.250 nan 0.000 0.439 242 I N -0.394 119.967 120.570 -0.348 0.000 2.726 242 I HA -0.049 4.116 4.170 -0.007 0.000 0.243 242 I C 2.190 178.087 176.117 -0.367 0.000 1.082 242 I CA 0.560 61.674 61.300 -0.309 0.000 1.447 242 I CB -1.150 36.675 38.000 -0.291 0.000 1.250 242 I HN -0.108 nan 8.210 nan 0.000 0.453 243 V N 1.742 121.319 119.914 -0.561 0.000 2.233 243 V HA -0.235 3.881 4.120 -0.007 0.000 0.247 243 V C 2.519 178.187 176.094 -0.710 0.000 1.050 243 V CA 1.807 63.730 62.300 -0.627 0.000 1.010 243 V CB -0.957 30.459 31.823 -0.679 0.000 0.637 243 V HN 0.358 nan 8.190 nan 0.000 0.444 244 R N 0.578 120.729 120.500 -0.582 0.000 2.341 244 R HA -0.054 4.282 4.340 -0.007 0.000 0.213 244 R C 1.417 177.629 176.300 -0.146 0.000 1.082 244 R CA 0.761 56.675 56.100 -0.309 0.000 1.017 244 R CB -0.327 29.858 30.300 -0.192 0.000 0.860 244 R HN 0.540 nan 8.270 nan 0.000 0.473 245 N N 0.434 119.023 118.700 -0.186 0.000 2.270 245 N HA 0.010 4.746 4.740 -0.007 0.000 0.198 245 N C -0.389 175.087 175.510 -0.058 0.000 1.117 245 N CA 0.345 53.339 53.050 -0.093 0.000 0.845 245 N CB 0.509 38.940 38.487 -0.094 0.000 0.980 245 N HN -0.007 nan 8.380 nan 0.000 0.486 246 K N 0.888 121.245 120.400 -0.071 0.000 2.144 246 K HA 0.307 4.622 4.320 -0.007 0.000 0.270 246 K C -0.159 176.459 176.600 0.029 0.000 1.005 246 K CA -0.510 55.754 56.287 -0.038 0.000 0.932 246 K CB 1.994 34.443 32.500 -0.084 0.000 1.021 246 K HN -0.294 nan 8.250 nan 0.000 0.462 247 V N 3.189 123.108 119.914 0.007 0.000 2.294 247 V HA 0.086 4.201 4.120 -0.007 0.000 0.272 247 V C 0.031 176.111 176.094 -0.024 0.000 1.027 247 V CA -0.910 61.403 62.300 0.023 0.000 0.823 247 V CB 1.197 33.033 31.823 0.021 0.000 1.030 247 V HN 0.390 nan 8.190 nan 0.000 0.457 248 V N 6.603 126.478 119.914 -0.065 0.000 2.266 248 V HA -0.029 4.087 4.120 -0.007 0.000 0.240 248 V C 1.643 177.692 176.094 -0.075 0.000 1.225 248 V CA 0.554 62.731 62.300 -0.205 0.000 1.237 248 V CB 0.339 31.785 31.823 -0.629 0.000 1.343 248 V HN 0.856 nan 8.190 nan 0.000 0.496 249 V N 2.438 122.320 119.914 -0.053 0.000 2.720 249 V HA -0.214 3.902 4.120 -0.007 0.000 0.256 249 V C 1.606 177.692 176.094 -0.012 0.000 1.082 249 V CA 2.108 64.396 62.300 -0.019 0.000 1.101 249 V CB -1.305 30.504 31.823 -0.023 0.000 0.693 249 V HN 0.965 nan 8.190 nan 0.000 0.479 250 N N -1.061 117.619 118.700 -0.034 0.000 2.314 250 N HA 0.070 4.805 4.740 -0.007 0.000 0.200 250 N C 0.216 175.759 175.510 0.055 0.000 1.135 250 N CA -0.432 52.613 53.050 -0.007 0.000 0.835 250 N CB -0.011 38.462 38.487 -0.024 0.000 0.989 250 N HN 0.521 nan 8.380 nan 0.000 0.478 251 F N 1.987 121.853 119.950 -0.140 0.000 2.334 251 F HA 0.311 4.834 4.527 -0.007 0.000 0.367 251 F C -0.560 175.236 175.800 -0.008 0.000 1.115 251 F CA -2.076 55.865 58.000 -0.099 0.000 1.116 251 F CB 0.624 39.514 39.000 -0.183 0.000 1.230 251 F HN -0.037 nan 8.300 nan 0.000 0.484 252 D N 5.737 126.024 120.400 -0.189 0.000 2.393 252 D HA 0.217 4.853 4.640 -0.007 0.000 0.232 252 D C -1.613 174.449 176.300 -0.398 0.000 1.192 252 D CA 0.507 54.376 54.000 -0.219 0.000 0.882 252 D CB -0.098 40.641 40.800 -0.102 0.000 1.038 252 D HN 0.499 nan 8.370 nan 0.000 0.499 253 Y N 3.009 122.930 120.300 -0.632 0.000 2.565 253 Y HA 0.271 4.817 4.550 -0.007 0.000 0.330 253 Y C -2.137 173.555 175.900 -0.348 0.000 1.150 253 Y CA -1.770 55.950 58.100 -0.633 0.000 1.055 253 Y CB 1.641 39.280 38.460 -1.369 0.000 1.337 253 Y HN 0.198 nan 8.280 nan 0.000 0.457 254 P HA -0.132 nan 4.420 nan 0.000 0.218 254 P C -0.795 176.365 177.300 -0.233 0.000 1.146 254 P CA 1.661 64.519 63.100 -0.404 0.000 0.820 254 P CB 0.196 31.588 31.700 -0.514 0.000 0.778 255 N N -1.501 117.148 118.700 -0.085 0.000 2.410 255 N HA 0.163 4.899 4.740 -0.007 0.000 0.287 255 N C 0.134 175.791 175.510 0.246 0.000 1.044 255 N CA -0.370 52.629 53.050 -0.085 0.000 0.881 255 N CB 0.948 39.053 38.487 -0.636 0.000 1.405 255 N HN -0.217 nan 8.380 nan 0.000 0.490 256 Q N 0.746 120.664 119.800 0.196 0.000 2.282 256 Q HA 0.132 4.468 4.340 -0.007 0.000 0.206 256 Q C -0.511 175.669 176.000 0.300 0.000 0.878 256 Q CA 0.063 56.094 55.803 0.380 0.000 0.944 256 Q CB 0.489 29.350 28.738 0.205 0.000 1.100 256 Q HN 0.597 nan 8.270 nan 0.000 0.509 257 E N 0.198 120.550 120.200 0.254 0.000 2.467 257 E HA -0.152 4.194 4.350 -0.007 0.000 0.264 257 E C 0.143 176.910 176.600 0.279 0.000 1.020 257 E CA 0.092 56.648 56.400 0.260 0.000 0.945 257 E CB 0.277 30.174 29.700 0.329 0.000 0.942 257 E HN 0.143 nan 8.360 nan 0.000 0.449 258 Y N 3.058 123.401 120.300 0.072 0.000 2.096 258 Y HA -0.374 4.172 4.550 -0.007 0.000 0.278 258 Y C 1.482 177.407 175.900 0.042 0.000 1.192 258 Y CA 2.475 60.594 58.100 0.031 0.000 1.143 258 Y CB -0.012 38.420 38.460 -0.047 0.000 0.963 258 Y HN 0.638 nan 8.280 nan 0.000 0.505 259 D N -1.190 119.167 120.400 -0.071 0.000 2.182 259 D HA -0.212 4.423 4.640 -0.007 0.000 0.201 259 D C 1.863 177.906 176.300 -0.429 0.000 0.986 259 D CA 1.664 55.379 54.000 -0.475 0.000 0.847 259 D CB -0.469 39.717 40.800 -1.024 0.000 0.942 259 D HN 0.501 nan 8.370 nan 0.000 0.467 260 Y N -0.958 119.333 120.300 -0.015 0.000 2.337 260 Y HA -0.036 4.510 4.550 -0.006 0.000 0.293 260 Y C 2.010 177.920 175.900 0.017 0.000 1.123 260 Y CA 0.304 58.526 58.100 0.204 0.000 1.201 260 Y CB -0.366 38.336 38.460 0.403 0.000 1.011 260 Y HN -0.060 nan 8.280 nan 0.000 0.545 261 F N 0.025 119.789 119.950 -0.310 0.000 2.146 261 F HA -0.199 4.324 4.527 -0.007 0.000 0.298 261 F C 2.600 178.113 175.800 -0.478 0.000 1.096 261 F CA 1.972 59.398 58.000 -0.957 0.000 1.275 261 F CB -0.843 37.524 39.000 -1.056 0.000 1.008 261 F HN 0.192 nan 8.300 nan 0.000 0.480 262 H N -0.608 118.036 119.070 -0.711 0.000 2.357 262 H HA -0.188 4.363 4.556 -0.007 0.000 0.301 262 H C 2.401 177.527 175.328 -0.337 0.000 1.082 262 H CA 1.386 57.026 56.048 -0.679 0.000 1.342 262 H CB -0.089 29.253 29.762 -0.698 0.000 1.389 262 H HN 0.417 nan 8.280 nan 0.000 0.511 263 M N 0.001 119.497 119.600 -0.174 0.000 2.117 263 M HA -0.244 4.232 4.480 -0.007 0.000 0.262 263 M C 2.061 178.350 176.300 -0.018 0.000 1.065 263 M CA 1.750 57.001 55.300 -0.081 0.000 1.114 263 M CB -0.363 32.309 32.600 0.119 0.000 1.361 263 M HN 0.360 nan 8.290 nan 0.000 0.408 264 Y N 0.615 120.839 120.300 -0.127 0.000 2.114 264 Y HA -0.290 4.255 4.550 -0.007 0.000 0.282 264 Y C 1.588 177.390 175.900 -0.163 0.000 1.165 264 Y CA 2.273 60.288 58.100 -0.141 0.000 1.148 264 Y CB -0.600 37.792 38.460 -0.114 0.000 0.972 264 Y HN 0.260 nan 8.280 nan 0.000 0.504 265 F N -0.570 119.332 119.950 -0.079 0.000 2.269 265 F HA -0.234 4.289 4.527 -0.007 0.000 0.301 265 F C 2.245 177.975 175.800 -0.117 0.000 1.082 265 F CA 1.489 59.421 58.000 -0.113 0.000 1.360 265 F CB -0.496 38.367 39.000 -0.228 0.000 1.041 265 F HN 0.125 nan 8.300 nan 0.000 0.512 266 M N -1.030 118.538 119.600 -0.053 0.000 2.160 266 M HA -0.111 4.365 4.480 -0.007 0.000 0.264 266 M C 2.145 178.487 176.300 0.070 0.000 1.073 266 M CA 1.308 56.554 55.300 -0.090 0.000 1.142 266 M CB -0.543 31.864 32.600 -0.322 0.000 1.358 266 M HN 0.068 nan 8.290 nan 0.000 0.422 267 L N 0.482 121.671 121.223 -0.057 0.000 2.191 267 L HA -0.164 4.172 4.340 -0.007 0.000 0.212 267 L C 2.652 179.413 176.870 -0.182 0.000 1.103 267 L CA 1.085 55.868 54.840 -0.094 0.000 0.769 267 L CB -0.753 41.234 42.059 -0.120 0.000 0.908 267 L HN 0.409 nan 8.230 nan 0.000 0.438 268 R N 0.070 120.396 120.500 -0.289 0.000 2.237 268 R HA -0.109 4.227 4.340 -0.007 0.000 0.219 268 R C 1.793 177.971 176.300 -0.203 0.000 1.080 268 R CA 1.569 57.466 56.100 -0.339 0.000 0.995 268 R CB -0.909 29.109 30.300 -0.470 0.000 0.875 268 R HN 0.363 nan 8.270 nan 0.000 0.462 269 T N -1.985 112.514 114.554 -0.092 0.000 3.100 269 T HA 0.198 4.544 4.350 -0.007 0.000 0.253 269 T C 0.684 175.228 174.700 -0.260 0.000 1.118 269 T CA -0.318 61.723 62.100 -0.099 0.000 1.058 269 T CB 0.124 69.053 68.868 0.102 0.000 0.953 269 T HN -0.011 nan 8.240 nan 0.000 0.515 270 V N 2.408 122.215 119.914 -0.178 0.000 2.583 270 V HA 0.310 4.426 4.120 -0.007 0.000 0.287 270 V C -0.423 175.553 176.094 -0.196 0.000 1.051 270 V CA -1.093 61.138 62.300 -0.114 0.000 1.010 270 V CB -0.108 31.702 31.823 -0.022 0.000 0.988 270 V HN 0.390 nan 8.190 nan 0.000 0.478 271 Y N 2.587 122.992 120.300 0.175 0.000 2.316 271 Y HA 0.496 5.042 4.550 -0.007 0.000 0.331 271 Y C 0.536 176.533 175.900 0.161 0.000 1.083 271 Y CA -0.376 57.810 58.100 0.143 0.000 1.206 271 Y CB 0.956 39.489 38.460 0.122 0.000 1.195 271 Y HN 0.552 nan 8.280 nan 0.000 0.497 272 C N 2.385 121.833 119.300 0.247 0.000 2.667 272 C HA 0.285 4.741 4.460 -0.007 0.000 0.323 272 C C 1.366 176.426 174.990 0.118 0.000 1.214 272 C CA -0.855 58.285 59.018 0.204 0.000 1.721 272 C CB 1.885 29.798 27.740 0.289 0.000 2.275 272 C HN 0.892 nan 8.230 nan 0.000 0.491 273 N N 0.666 119.392 118.700 0.044 0.000 2.207 273 N HA -0.015 4.720 4.740 -0.007 0.000 0.182 273 N C 0.501 175.969 175.510 -0.069 0.000 1.020 273 N CA 0.738 53.781 53.050 -0.012 0.000 0.858 273 N CB -0.040 38.428 38.487 -0.032 0.000 0.991 273 N HN 0.614 nan 8.380 nan 0.000 0.427 274 K N 1.174 121.483 120.400 -0.151 0.000 2.436 274 K HA 0.047 4.363 4.320 -0.007 0.000 0.275 274 K C -0.573 175.759 176.600 -0.446 0.000 0.999 274 K CA 0.407 56.447 56.287 -0.412 0.000 0.980 274 K CB 0.512 32.549 32.500 -0.771 0.000 0.919 274 K HN -0.101 nan 8.250 nan 0.000 0.484 275 T N 4.299 118.580 114.554 -0.455 0.000 2.837 275 T HA 0.408 4.754 4.350 -0.007 0.000 0.285 275 T C -0.827 173.605 174.700 -0.448 0.000 0.984 275 T CA -0.300 61.641 62.100 -0.264 0.000 1.049 275 T CB 0.204 68.990 68.868 -0.136 0.000 0.947 275 T HN 0.290 nan 8.240 nan 0.000 0.472 276 F N 3.017 122.921 119.950 -0.077 0.000 2.561 276 F HA 0.421 4.944 4.527 -0.007 0.000 0.321 276 F C -0.985 174.796 175.800 -0.031 0.000 1.065 276 F CA -2.159 55.803 58.000 -0.064 0.000 0.934 276 F CB 1.284 40.241 39.000 -0.072 0.000 1.215 276 F HN 0.375 nan 8.300 nan 0.000 0.471 277 P HA 0.042 nan 4.420 nan 0.000 0.231 277 P C -0.139 177.219 177.300 0.097 0.000 1.168 277 P CA 0.770 63.928 63.100 0.097 0.000 0.779 277 P CB 0.379 32.124 31.700 0.074 0.000 0.844 278 T N -5.737 108.889 114.554 0.120 0.000 2.894 278 T HA 0.310 4.655 4.350 -0.007 0.000 0.309 278 T C 0.779 175.507 174.700 0.046 0.000 1.208 278 T CA -0.392 61.758 62.100 0.083 0.000 1.016 278 T CB 1.325 70.244 68.868 0.085 0.000 1.192 278 T HN -0.319 nan 8.240 nan 0.000 0.491 279 T N 0.751 115.317 114.554 0.020 0.000 2.788 279 T HA -0.075 4.271 4.350 -0.007 0.000 0.268 279 T C 1.784 176.438 174.700 -0.077 0.000 1.044 279 T CA 1.544 63.602 62.100 -0.070 0.000 1.139 279 T CB -0.321 68.509 68.868 -0.064 0.000 0.867 279 T HN 0.706 nan 8.240 nan 0.000 0.454 280 K N 0.866 121.332 120.400 0.110 0.000 2.103 280 K HA -0.090 4.226 4.320 -0.007 0.000 0.207 280 K C 2.434 179.105 176.600 0.117 0.000 1.048 280 K CA 1.306 57.738 56.287 0.242 0.000 0.930 280 K CB -0.259 32.398 32.500 0.263 0.000 0.716 280 K HN 0.317 nan 8.250 nan 0.000 0.444 281 A N 1.371 124.216 122.820 0.043 0.000 1.929 281 A HA -0.165 4.151 4.320 -0.007 0.000 0.216 281 A C 2.016 179.431 177.584 -0.282 0.000 1.176 281 A CA 1.568 53.627 52.037 0.037 0.000 0.628 281 A CB -0.383 18.734 19.000 0.195 0.000 0.816 281 A HN 0.349 nan 8.150 nan 0.000 0.444 282 K N -0.131 119.870 120.400 -0.665 0.000 2.026 282 K HA -0.104 4.212 4.320 -0.007 0.000 0.208 282 K C 1.830 178.144 176.600 -0.475 0.000 1.048 282 K CA 1.731 57.268 56.287 -1.251 0.000 0.929 282 K CB -0.313 31.655 32.500 -0.886 0.000 0.713 282 K HN 0.202 nan 8.250 nan 0.000 0.439 283 V N 1.878 121.618 119.914 -0.291 0.000 2.255 283 V HA -0.276 3.839 4.120 -0.007 0.000 0.247 283 V C 2.420 178.560 176.094 0.077 0.000 1.051 283 V CA 1.759 63.967 62.300 -0.155 0.000 1.018 283 V CB -0.424 31.170 31.823 -0.381 0.000 0.641 283 V HN 0.343 nan 8.190 nan 0.000 0.445 284 L N -1.207 120.119 121.223 0.171 0.000 2.043 284 L HA -0.236 4.099 4.340 -0.007 0.000 0.212 284 L C 2.347 179.285 176.870 0.113 0.000 1.075 284 L CA 2.087 57.024 54.840 0.162 0.000 0.752 284 L CB -0.541 41.561 42.059 0.071 0.000 0.891 284 L HN 0.407 nan 8.230 nan 0.000 0.432 285 F N 0.311 120.240 119.950 -0.035 0.000 2.051 285 F HA -0.249 4.274 4.527 -0.007 0.000 0.296 285 F C 2.217 178.049 175.800 0.054 0.000 1.122 285 F CA 1.627 59.648 58.000 0.035 0.000 1.201 285 F CB -0.261 38.776 39.000 0.063 0.000 0.978 285 F HN -0.145 nan 8.300 nan 0.000 0.472 286 L N 0.169 121.512 121.223 0.200 0.000 2.042 286 L HA -0.264 4.071 4.340 -0.007 0.000 0.210 286 L C 2.720 179.598 176.870 0.013 0.000 1.076 286 L CA 1.807 56.719 54.840 0.119 0.000 0.749 286 L CB -0.836 41.297 42.059 0.124 0.000 0.893 286 L HN 0.365 nan 8.230 nan 0.000 0.432 287 Q N -0.183 119.627 119.800 0.017 0.000 2.046 287 Q HA -0.257 4.079 4.340 -0.007 0.000 0.200 287 Q C 2.233 178.198 176.000 -0.057 0.000 0.975 287 Q CA 1.655 57.455 55.803 -0.006 0.000 0.836 287 Q CB -0.154 28.593 28.738 0.015 0.000 0.896 287 Q HN 0.477 nan 8.270 nan 0.000 0.428 288 Q N 0.314 120.060 119.800 -0.090 0.000 2.061 288 Q HA -0.178 4.158 4.340 -0.007 0.000 0.204 288 Q C 2.066 178.047 176.000 -0.032 0.000 0.984 288 Q CA 2.165 57.918 55.803 -0.083 0.000 0.846 288 Q CB -0.536 28.139 28.738 -0.104 0.000 0.902 288 Q HN 0.313 nan 8.270 nan 0.000 0.421 289 S N -0.033 115.590 115.700 -0.129 0.000 2.359 289 S HA -0.140 4.326 4.470 -0.007 0.000 0.224 289 S C 2.166 176.841 174.600 0.125 0.000 1.035 289 S CA 1.407 59.581 58.200 -0.042 0.000 1.018 289 S CB -0.342 62.762 63.200 -0.160 0.000 0.876 289 S HN 0.468 nan 8.310 nan 0.000 0.448 290 I N 0.122 120.700 120.570 0.014 0.000 2.179 290 I HA -0.122 4.044 4.170 -0.007 0.000 0.242 290 I C 1.987 178.157 176.117 0.088 0.000 1.088 290 I CA 1.238 62.434 61.300 -0.172 0.000 1.357 290 I CB -0.335 37.534 38.000 -0.219 0.000 1.051 290 I HN 0.286 nan 8.210 nan 0.000 0.409 291 F N 0.668 120.568 119.950 -0.082 0.000 2.186 291 F HA -0.161 4.362 4.527 -0.007 0.000 0.299 291 F C 2.670 178.464 175.800 -0.010 0.000 1.090 291 F CA 1.343 59.319 58.000 -0.041 0.000 1.307 291 F CB -0.749 38.244 39.000 -0.011 0.000 1.019 291 F HN -0.052 nan 8.300 nan 0.000 0.489 292 R N -0.311 120.303 120.500 0.191 0.000 2.073 292 R HA -0.222 4.114 4.340 -0.007 0.000 0.234 292 R C 2.317 178.654 176.300 0.063 0.000 1.134 292 R CA 1.671 57.834 56.100 0.106 0.000 0.952 292 R CB -0.906 29.447 30.300 0.089 0.000 0.850 292 R HN 0.237 nan 8.270 nan 0.000 0.433 293 F N 0.931 120.888 119.950 0.012 0.000 2.095 293 F HA -0.145 4.378 4.527 -0.007 0.000 0.298 293 F C 1.527 177.264 175.800 -0.104 0.000 1.104 293 F CA 1.618 59.622 58.000 0.007 0.000 1.232 293 F CB -0.073 39.010 39.000 0.139 0.000 0.987 293 F HN 0.022 nan 8.300 nan 0.000 0.475 294 L N 0.130 121.311 121.223 -0.070 0.000 2.599 294 L HA -0.047 4.289 4.340 -0.007 0.000 0.230 294 L C 0.926 177.512 176.870 -0.473 0.000 1.141 294 L CA 0.882 55.543 54.840 -0.298 0.000 0.877 294 L CB -0.868 41.075 42.059 -0.193 0.000 1.009 294 L HN 0.422 nan 8.230 nan 0.000 0.447 295 N N 0.705 119.249 118.700 -0.259 0.000 2.815 295 N HA -0.187 4.549 4.740 -0.007 0.000 0.248 295 N C -0.243 175.308 175.510 0.068 0.000 1.110 295 N CA -0.175 52.798 53.050 -0.128 0.000 0.699 295 N CB -0.634 37.715 38.487 -0.231 0.000 1.040 295 N HN 0.269 nan 8.380 nan 0.000 0.555 296 I N 1.422 122.006 120.570 0.024 0.000 2.315 296 I HA 0.340 4.506 4.170 -0.007 0.000 0.291 296 I C -1.615 174.614 176.117 0.187 0.000 1.006 296 I CA -1.780 59.547 61.300 0.046 0.000 1.265 296 I CB 1.136 38.919 38.000 -0.361 0.000 1.387 296 I HN 0.007 nan 8.210 nan 0.000 0.475 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.203 63.100 0.172 0.000 0.800 297 P CB 0.000 31.775 31.700 0.125 0.000 0.726