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 3ele_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXVVNESXYQ LGSVRSAIRE LFEYGKKRAA IVGKENVYDF SIGNPSIPAP DATA SEQUENCE QIVNDTIKEL VTDYDSVALH GYTSAQGDVE TRAAIAEFLN NTHGTHFNAD DATA SEQUENCE NLYXTXGAAA SLSICFRALT SDAYDEFITI APYFPEYKVF VNAAGARLVE DATA SEQUENCE VPADTEHFQI DFDALEERIN AHTRGVIINS PNNPSGTVYS EETIKKLSDL DATA SEQUENCE LEKKSKEIGR PIFIIADEPY REIVYDGIKV PFVTKYYDNT LVCYSYSKSL DATA SEQUENCE SLPGERIGYV LVPDEVYDKA ELYAAVCGAG RALGYVCAPS LFQKXIVKCQ DATA SEQUENCE GATGDINAYK ENRDLLYEGL TRIGYHCFKP DGAFYXFVKA LEDDSNAFCE DATA SEQUENCE KAKEEDVLIV AADGFGCPGW VRISYCVDRE XIKHSXPAFE KIYKKYNK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.865 174.900 -0.059 0.000 0.946 0 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 3 V N -0.310 119.598 119.914 -0.010 0.000 3.170 3 V HA 0.531 4.651 4.120 -0.000 0.000 0.309 3 V C 0.460 176.566 176.094 0.020 0.000 1.071 3 V CA -0.487 61.824 62.300 0.018 0.000 1.063 3 V CB 1.010 32.864 31.823 0.052 0.000 1.123 3 V HN 0.475 nan 8.190 nan 0.000 0.464 4 N N 1.209 119.932 118.700 0.038 0.000 2.452 4 N HA 0.016 4.756 4.740 -0.000 0.000 0.266 4 N C 0.898 176.450 175.510 0.069 0.000 1.209 4 N CA 0.348 53.422 53.050 0.039 0.000 0.929 4 N CB 0.973 39.482 38.487 0.036 0.000 1.063 4 N HN 0.854 nan 8.380 nan 0.000 0.472 5 E N 1.680 121.912 120.200 0.054 0.000 2.118 5 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 5 E C 0.474 177.148 176.600 0.122 0.000 0.992 5 E CA 0.813 57.265 56.400 0.088 0.000 0.804 5 E CB 0.071 29.797 29.700 0.043 0.000 0.741 5 E HN 0.574 nan 8.360 nan 0.000 0.458 9 Q N 0.859 120.651 119.800 -0.012 0.000 2.084 9 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 9 Q C 2.022 177.935 176.000 -0.146 0.000 0.978 9 Q CA 1.902 57.648 55.803 -0.095 0.000 0.844 9 Q CB -0.408 28.351 28.738 0.036 0.000 0.898 9 Q HN 0.555 nan 8.270 nan 0.000 0.426 10 L N 0.086 121.253 121.223 -0.093 0.000 2.131 10 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 10 L C 1.925 178.728 176.870 -0.112 0.000 1.092 10 L CA 2.030 56.817 54.840 -0.088 0.000 0.759 10 L CB -0.716 41.314 42.059 -0.048 0.000 0.903 10 L HN 0.222 nan 8.230 nan 0.000 0.435 11 G N -2.417 106.295 108.800 -0.147 0.000 2.683 11 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.213 11 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.213 11 G C 1.448 176.222 174.900 -0.210 0.000 1.142 11 G CA 0.657 45.670 45.100 -0.145 0.000 0.793 11 G HN 0.524 nan 8.290 nan 0.000 0.534 12 S N -0.667 114.828 115.700 -0.340 0.000 2.497 12 S HA 0.196 4.666 4.470 -0.000 0.000 0.218 12 S C 0.925 175.403 174.600 -0.202 0.000 1.023 12 S CA -0.089 57.900 58.200 -0.352 0.000 0.913 12 S CB 0.120 62.892 63.200 -0.714 0.000 0.800 12 S HN 0.124 nan 8.310 nan 0.000 0.505 13 V N 3.721 123.533 119.914 -0.171 0.000 2.557 13 V HA 0.205 4.325 4.120 -0.000 0.000 0.301 13 V C -0.055 175.988 176.094 -0.086 0.000 1.026 13 V CA -0.129 62.104 62.300 -0.110 0.000 1.137 13 V CB -0.021 31.741 31.823 -0.102 0.000 0.917 13 V HN 0.456 nan 8.190 nan 0.000 0.484 14 R N 4.847 125.309 120.500 -0.063 0.000 2.308 14 R HA 0.339 4.679 4.340 -0.000 0.000 0.305 14 R C 0.091 176.365 176.300 -0.043 0.000 1.053 14 R CA -0.089 55.986 56.100 -0.043 0.000 0.957 14 R CB 1.179 31.463 30.300 -0.026 0.000 1.022 14 R HN 0.754 nan 8.270 nan 0.000 0.461 15 S N 2.190 117.870 115.700 -0.033 0.000 2.448 15 S HA 0.183 4.653 4.470 -0.000 0.000 0.279 15 S C 1.358 175.952 174.600 -0.009 0.000 1.195 15 S CA -0.283 57.895 58.200 -0.036 0.000 1.051 15 S CB 1.056 64.240 63.200 -0.027 0.000 0.948 15 S HN 0.727 nan 8.310 nan 0.000 0.493 16 A N 6.102 128.908 122.820 -0.023 0.000 1.917 16 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 16 A C 1.889 179.497 177.584 0.040 0.000 1.182 16 A CA 1.587 53.623 52.037 -0.001 0.000 0.633 16 A CB -0.696 18.295 19.000 -0.015 0.000 0.819 16 A HN 0.917 nan 8.150 nan 0.000 0.448 17 I N -0.783 119.817 120.570 0.050 0.000 2.202 17 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 17 I C 3.249 179.454 176.117 0.147 0.000 1.091 17 I CA 1.411 62.777 61.300 0.109 0.000 1.368 17 I CB -0.461 37.605 38.000 0.111 0.000 1.058 17 I HN 0.453 nan 8.210 nan 0.000 0.410 18 R N 0.749 121.317 120.500 0.113 0.000 2.096 18 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 18 R C 1.919 178.334 176.300 0.193 0.000 1.127 18 R CA 1.564 57.757 56.100 0.155 0.000 0.968 18 R CB -1.373 28.981 30.300 0.090 0.000 0.861 18 R HN 0.423 nan 8.270 nan 0.000 0.440 19 E N 0.329 120.603 120.200 0.122 0.000 2.106 19 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 19 E C 2.107 178.790 176.600 0.138 0.000 0.984 19 E CA 1.247 57.711 56.400 0.106 0.000 0.806 19 E CB -0.203 29.528 29.700 0.052 0.000 0.750 19 E HN 0.393 nan 8.360 nan 0.000 0.458 20 L N 0.533 121.841 121.223 0.141 0.000 2.056 20 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 20 L C 2.236 179.244 176.870 0.229 0.000 1.078 20 L CA 1.362 56.303 54.840 0.167 0.000 0.749 20 L CB -0.676 41.471 42.059 0.146 0.000 0.901 20 L HN 0.016 nan 8.230 nan 0.000 0.433 21 F N 0.479 120.491 119.950 0.103 0.000 2.095 21 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 21 F C 2.366 178.204 175.800 0.062 0.000 1.104 21 F CA 1.945 59.992 58.000 0.077 0.000 1.232 21 F CB -0.244 38.793 39.000 0.061 0.000 0.987 21 F HN 0.158 nan 8.300 nan 0.000 0.475 22 E N -0.569 119.628 120.200 -0.005 0.000 2.106 22 E HA -0.261 4.089 4.350 -0.000 0.000 0.192 22 E C 2.068 178.613 176.600 -0.092 0.000 0.984 22 E CA 1.361 57.699 56.400 -0.103 0.000 0.806 22 E CB -1.138 28.596 29.700 0.055 0.000 0.750 22 E HN 0.649 nan 8.360 nan 0.000 0.458 23 Y N 1.588 121.828 120.300 -0.100 0.000 2.165 23 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 23 Y C 2.323 178.141 175.900 -0.137 0.000 1.155 23 Y CA 2.025 60.072 58.100 -0.089 0.000 1.164 23 Y CB -0.625 37.809 38.460 -0.043 0.000 0.978 23 Y HN 0.031 nan 8.280 nan 0.000 0.513 24 G N 0.150 108.834 108.800 -0.194 0.000 2.422 24 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 24 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 24 G C 1.678 176.350 174.900 -0.380 0.000 1.146 24 G CA 0.918 45.833 45.100 -0.307 0.000 0.769 24 G HN 0.394 nan 8.290 nan 0.000 0.547 25 K N 0.429 120.577 120.400 -0.419 0.000 2.057 25 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 25 K C 2.525 178.962 176.600 -0.272 0.000 1.050 25 K CA 1.074 57.152 56.287 -0.349 0.000 0.935 25 K CB -0.133 32.153 32.500 -0.358 0.000 0.715 25 K HN 0.227 nan 8.250 nan 0.000 0.439 26 K N 0.381 120.614 120.400 -0.279 0.000 2.057 26 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 26 K C 2.175 178.596 176.600 -0.299 0.000 1.050 26 K CA 0.854 56.992 56.287 -0.248 0.000 0.935 26 K CB 0.028 32.399 32.500 -0.215 0.000 0.715 26 K HN -0.011 nan 8.250 nan 0.000 0.439 27 R N 0.540 120.780 120.500 -0.434 0.000 2.092 27 R HA -0.006 4.334 4.340 -0.000 0.000 0.231 27 R C 2.238 178.374 176.300 -0.273 0.000 1.119 27 R CA 1.229 57.090 56.100 -0.399 0.000 0.970 27 R CB -0.745 29.241 30.300 -0.523 0.000 0.864 27 R HN 0.219 nan 8.270 nan 0.000 0.440 28 A N 1.233 123.895 122.820 -0.265 0.000 1.908 28 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 28 A C 2.364 179.848 177.584 -0.167 0.000 1.181 28 A CA 1.901 53.809 52.037 -0.214 0.000 0.627 28 A CB -0.584 18.289 19.000 -0.211 0.000 0.818 28 A HN 0.330 nan 8.150 nan 0.000 0.445 29 A N -0.436 122.289 122.820 -0.160 0.000 1.972 29 A HA -0.050 4.269 4.320 -0.000 0.000 0.219 29 A C 2.075 179.594 177.584 -0.108 0.000 1.169 29 A CA 1.608 53.573 52.037 -0.121 0.000 0.635 29 A CB -0.493 18.439 19.000 -0.112 0.000 0.810 29 A HN 0.540 nan 8.150 nan 0.000 0.446 30 I N -0.800 119.696 120.570 -0.124 0.000 2.429 30 I HA -0.072 4.098 4.170 -0.000 0.000 0.247 30 I C 1.949 178.011 176.117 -0.092 0.000 1.099 30 I CA 1.280 62.519 61.300 -0.102 0.000 1.422 30 I CB 0.128 38.063 38.000 -0.109 0.000 1.112 30 I HN 0.256 nan 8.210 nan 0.000 0.430 31 V N -1.865 117.982 119.914 -0.113 0.000 3.528 31 V HA 0.599 4.719 4.120 -0.000 0.000 0.294 31 V C 0.652 176.682 176.094 -0.106 0.000 1.404 31 V CA 0.065 62.307 62.300 -0.097 0.000 1.065 31 V CB -0.500 31.263 31.823 -0.100 0.000 0.904 31 V HN 0.449 nan 8.190 nan 0.000 0.435 32 G N 2.272 110.998 108.800 -0.123 0.000 2.777 32 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.686 32 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.686 32 G C 0.206 175.001 174.900 -0.174 0.000 1.177 32 G CA 0.014 45.038 45.100 -0.127 0.000 0.775 32 G HN 0.844 nan 8.290 nan 0.000 0.613 33 K N 0.709 121.006 120.400 -0.171 0.000 2.147 33 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 33 K C 1.788 178.241 176.600 -0.245 0.000 1.049 33 K CA 1.709 57.874 56.287 -0.203 0.000 0.936 33 K CB 0.086 32.490 32.500 -0.159 0.000 0.722 33 K HN 0.588 nan 8.250 nan 0.000 0.446 34 E N 1.021 121.085 120.200 -0.227 0.000 2.209 34 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 34 E C 0.713 177.116 176.600 -0.328 0.000 0.993 34 E CA 0.883 57.102 56.400 -0.301 0.000 0.819 34 E CB 0.075 29.593 29.700 -0.304 0.000 0.745 34 E HN 0.430 nan 8.360 nan 0.000 0.477 35 N N 0.061 118.584 118.700 -0.295 0.000 2.235 35 N HA 0.061 4.801 4.740 -0.000 0.000 0.209 35 N C -0.924 174.140 175.510 -0.744 0.000 1.122 35 N CA 0.122 52.971 53.050 -0.335 0.000 0.845 35 N CB 1.547 39.981 38.487 -0.088 0.000 1.004 35 N HN -0.089 nan 8.380 nan 0.000 0.499 36 V N 1.642 121.058 119.914 -0.830 0.000 2.448 36 V HA 0.293 4.413 4.120 -0.000 0.000 0.295 36 V C -1.075 174.540 176.094 -0.798 0.000 1.025 36 V CA -0.697 61.190 62.300 -0.689 0.000 0.859 36 V CB 1.080 32.674 31.823 -0.382 0.000 0.988 36 V HN 0.056 nan 8.190 nan 0.000 0.431 37 Y N 2.009 122.244 120.300 -0.108 0.000 2.944 37 Y HA 0.421 4.971 4.550 -0.000 0.000 0.335 37 Y C 0.226 175.912 175.900 -0.357 0.000 1.075 37 Y CA -1.370 56.588 58.100 -0.237 0.000 1.240 37 Y CB 0.482 38.918 38.460 -0.041 0.000 1.167 37 Y HN 0.600 nan 8.280 nan 0.000 0.555 38 D N 2.100 122.311 120.400 -0.315 0.000 2.393 38 D HA 0.177 4.817 4.640 -0.000 0.000 0.232 38 D C -0.575 175.569 176.300 -0.260 0.000 1.192 38 D CA -0.178 53.724 54.000 -0.163 0.000 0.882 38 D CB 0.156 40.923 40.800 -0.055 0.000 1.038 38 D HN 0.308 nan 8.370 nan 0.000 0.499 39 F N 1.743 121.816 119.950 0.206 0.000 2.772 39 F HA 0.135 4.662 4.527 -0.000 0.000 0.302 39 F C 2.000 177.928 175.800 0.214 0.000 1.136 39 F CA -0.419 57.711 58.000 0.215 0.000 1.322 39 F CB 0.024 39.173 39.000 0.249 0.000 0.967 39 F HN 0.274 nan 8.300 nan 0.000 0.513 40 S N 1.357 117.255 115.700 0.331 0.000 2.288 40 S HA 0.056 4.526 4.470 -0.000 0.000 0.198 40 S C 0.964 175.727 174.600 0.273 0.000 1.021 40 S CA 0.021 58.401 58.200 0.301 0.000 0.973 40 S CB -0.817 62.554 63.200 0.285 0.000 0.946 40 S HN 0.303 nan 8.310 nan 0.000 0.470 41 I N 1.050 121.749 120.570 0.215 0.000 2.648 41 I HA 0.562 4.732 4.170 -0.000 0.000 0.284 41 I C 0.667 176.880 176.117 0.160 0.000 1.153 41 I CA -0.294 61.082 61.300 0.128 0.000 1.426 41 I CB 0.410 38.352 38.000 -0.096 0.000 1.381 41 I HN 0.351 nan 8.210 nan 0.000 0.571 42 G N 5.401 114.363 108.800 0.270 0.000 3.717 42 G HA2 0.210 4.170 3.960 -0.000 0.000 0.258 42 G HA3 0.210 4.170 3.960 -0.000 0.000 0.258 42 G C -0.179 174.880 174.900 0.265 0.000 1.088 42 G CA -0.609 44.744 45.100 0.422 0.000 1.737 42 G HN 0.836 nan 8.290 nan 0.000 0.648 43 N N 1.416 120.130 118.700 0.022 0.000 2.455 43 N HA 0.315 5.055 4.740 -0.000 0.000 0.280 43 N C -2.614 172.811 175.510 -0.141 0.000 1.055 43 N CA -1.424 51.611 53.050 -0.024 0.000 0.961 43 N CB 1.566 40.005 38.487 -0.080 0.000 1.121 43 N HN 0.021 nan 8.380 nan 0.000 0.476 44 P HA -0.076 nan 4.420 nan 0.000 0.260 44 P C 0.057 177.341 177.300 -0.027 0.000 1.172 44 P CA 0.393 63.493 63.100 -0.001 0.000 0.760 44 P CB 0.496 32.269 31.700 0.121 0.000 0.773 45 S N 2.698 118.397 115.700 -0.002 0.000 2.540 45 S HA 0.140 4.610 4.470 -0.000 0.000 0.222 45 S C 0.797 175.375 174.600 -0.037 0.000 1.008 45 S CA -0.325 57.866 58.200 -0.015 0.000 0.939 45 S CB -0.444 62.743 63.200 -0.022 0.000 0.865 45 S HN 0.483 nan 8.310 nan 0.000 0.499 46 I N 0.652 121.182 120.570 -0.067 0.000 2.428 46 I HA 0.613 4.783 4.170 -0.000 0.000 0.296 46 I C -2.724 173.362 176.117 -0.050 0.000 0.985 46 I CA -2.668 58.548 61.300 -0.140 0.000 1.260 46 I CB 1.149 38.949 38.000 -0.334 0.000 1.389 46 I HN -0.173 nan 8.210 nan 0.000 0.484 47 P HA 0.179 nan 4.420 nan 0.000 0.274 47 P C -0.272 177.026 177.300 -0.004 0.000 1.231 47 P CA -0.252 62.839 63.100 -0.016 0.000 0.790 47 P CB 0.860 32.550 31.700 -0.016 0.000 0.951 48 A N 4.015 126.841 122.820 0.009 0.000 2.507 48 A HA 0.297 4.617 4.320 -0.000 0.000 0.235 48 A C -1.727 175.866 177.584 0.016 0.000 1.070 48 A CA -0.816 51.232 52.037 0.020 0.000 0.768 48 A CB -1.503 17.509 19.000 0.020 0.000 1.011 48 A HN 0.482 nan 8.150 nan 0.000 0.502 49 P HA 0.049 nan 4.420 nan 0.000 0.269 49 P C 0.080 177.389 177.300 0.014 0.000 1.215 49 P CA -0.036 63.075 63.100 0.018 0.000 0.780 49 P CB 0.660 32.375 31.700 0.025 0.000 0.898 50 Q N 1.613 121.420 119.800 0.011 0.000 2.234 50 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 50 Q C 1.657 177.662 176.000 0.009 0.000 0.980 50 Q CA 1.245 57.054 55.803 0.010 0.000 0.869 50 Q CB -1.100 27.642 28.738 0.008 0.000 0.912 50 Q HN 0.420 nan 8.270 nan 0.000 0.436 51 I N -0.876 119.699 120.570 0.008 0.000 2.335 51 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 51 I C 1.632 177.750 176.117 0.002 0.000 1.129 51 I CA 0.919 62.221 61.300 0.003 0.000 1.402 51 I CB -0.360 37.640 38.000 0.000 0.000 1.069 51 I HN 0.060 nan 8.210 nan 0.000 0.424 52 V N 1.075 120.994 119.914 0.009 0.000 2.223 52 V HA -0.311 3.809 4.120 -0.000 0.000 0.244 52 V C 2.330 178.441 176.094 0.027 0.000 1.045 52 V CA 2.319 64.631 62.300 0.020 0.000 1.000 52 V CB -1.046 30.795 31.823 0.030 0.000 0.635 52 V HN 0.426 nan 8.190 nan 0.000 0.445 53 N N 0.231 118.947 118.700 0.027 0.000 2.120 53 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 53 N C 1.531 177.047 175.510 0.011 0.000 1.024 53 N CA 1.567 54.632 53.050 0.024 0.000 0.852 53 N CB -0.593 37.907 38.487 0.022 0.000 1.003 53 N HN 0.480 nan 8.380 nan 0.000 0.424 54 D N -0.168 120.237 120.400 0.007 0.000 2.104 54 D HA -0.089 4.551 4.640 -0.000 0.000 0.194 54 D C 1.737 178.034 176.300 -0.004 0.000 0.994 54 D CA 1.249 55.250 54.000 0.002 0.000 0.830 54 D CB -0.601 40.200 40.800 0.002 0.000 0.959 54 D HN 0.244 nan 8.370 nan 0.000 0.452 55 T N 0.882 115.432 114.554 -0.008 0.000 2.777 55 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 55 T C 2.243 176.921 174.700 -0.036 0.000 1.040 55 T CA 0.463 62.551 62.100 -0.020 0.000 1.141 55 T CB -0.206 68.646 68.868 -0.027 0.000 0.868 55 T HN 0.140 nan 8.240 nan 0.000 0.444 56 I N 0.856 121.406 120.570 -0.033 0.000 2.163 56 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 56 I C 2.583 178.671 176.117 -0.048 0.000 1.085 56 I CA 1.466 62.730 61.300 -0.060 0.000 1.347 56 I CB -0.311 37.672 38.000 -0.028 0.000 1.044 56 I HN 0.205 nan 8.210 nan 0.000 0.408 57 K N 0.551 120.938 120.400 -0.021 0.000 2.063 57 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 57 K C 2.030 178.623 176.600 -0.012 0.000 1.048 57 K CA 1.688 57.968 56.287 -0.012 0.000 0.928 57 K CB -0.167 32.331 32.500 -0.003 0.000 0.713 57 K HN 0.388 nan 8.250 nan 0.000 0.442 58 E N 0.675 120.868 120.200 -0.012 0.000 2.077 58 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 58 E C 2.075 178.678 176.600 0.006 0.000 0.989 58 E CA 0.940 57.340 56.400 -0.001 0.000 0.800 58 E CB -0.043 29.658 29.700 0.002 0.000 0.746 58 E HN 0.224 nan 8.360 nan 0.000 0.452 59 L N 0.364 121.573 121.223 -0.023 0.000 2.027 59 L HA -0.161 4.179 4.340 -0.000 0.000 0.206 59 L C 2.487 179.338 176.870 -0.032 0.000 1.074 59 L CA 0.685 55.503 54.840 -0.037 0.000 0.745 59 L CB -0.439 41.514 42.059 -0.177 0.000 0.898 59 L HN 0.043 nan 8.230 nan 0.000 0.433 60 V N -0.341 119.542 119.914 -0.051 0.000 2.469 60 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 60 V C 2.451 178.553 176.094 0.012 0.000 1.064 60 V CA 2.333 64.623 62.300 -0.017 0.000 1.066 60 V CB -0.653 31.167 31.823 -0.006 0.000 0.667 60 V HN 0.519 nan 8.190 nan 0.000 0.461 61 T N -1.102 113.458 114.554 0.010 0.000 2.976 61 T HA -0.043 4.307 4.350 -0.000 0.000 0.257 61 T C 1.330 176.041 174.700 0.018 0.000 1.051 61 T CA 1.248 63.356 62.100 0.013 0.000 1.141 61 T CB -0.074 68.799 68.868 0.008 0.000 0.881 61 T HN 0.470 nan 8.240 nan 0.000 0.461 62 D N -0.945 119.472 120.400 0.029 0.000 2.473 62 D HA 0.158 4.798 4.640 -0.000 0.000 0.230 62 D C -0.126 176.192 176.300 0.030 0.000 1.097 62 D CA -0.130 53.882 54.000 0.021 0.000 0.861 62 D CB 0.195 41.004 40.800 0.015 0.000 1.114 62 D HN 0.301 nan 8.370 nan 0.000 0.500 63 Y N 2.274 122.534 120.300 -0.067 0.000 2.335 63 Y HA 0.147 4.697 4.550 -0.000 0.000 0.331 63 Y C 0.254 176.104 175.900 -0.083 0.000 1.094 63 Y CA -1.021 57.030 58.100 -0.082 0.000 1.253 63 Y CB 0.669 39.060 38.460 -0.115 0.000 1.203 63 Y HN -0.227 nan 8.280 nan 0.000 0.508 64 D N 3.029 123.385 120.400 -0.073 0.000 2.570 64 D HA -0.121 4.519 4.640 -0.000 0.000 0.243 64 D C 1.196 177.552 176.300 0.093 0.000 1.171 64 D CA 0.990 54.983 54.000 -0.011 0.000 0.879 64 D CB 0.921 41.670 40.800 -0.084 0.000 1.143 64 D HN 0.612 nan 8.370 nan 0.000 0.511 65 S N 2.499 118.235 115.700 0.061 0.000 2.370 65 S HA -0.183 4.287 4.470 -0.000 0.000 0.226 65 S C 1.871 176.529 174.600 0.096 0.000 1.033 65 S CA 1.324 59.572 58.200 0.080 0.000 1.011 65 S CB -0.127 63.150 63.200 0.128 0.000 0.852 65 S HN 0.461 nan 8.310 nan 0.000 0.457 66 V N 1.929 121.887 119.914 0.074 0.000 2.295 66 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 66 V C 2.849 178.975 176.094 0.054 0.000 1.049 66 V CA 1.871 64.207 62.300 0.060 0.000 1.024 66 V CB -1.366 30.479 31.823 0.037 0.000 0.648 66 V HN 0.624 nan 8.190 nan 0.000 0.447 67 A N -0.295 122.571 122.820 0.078 0.000 1.873 67 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 67 A C 2.152 179.803 177.584 0.112 0.000 1.186 67 A CA 1.924 54.042 52.037 0.135 0.000 0.616 67 A CB -0.603 18.510 19.000 0.188 0.000 0.823 67 A HN 0.430 nan 8.150 nan 0.000 0.442 68 L N -0.435 120.818 121.223 0.050 0.000 1.989 68 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 68 L C 2.035 178.648 176.870 -0.428 0.000 1.071 68 L CA 2.217 56.825 54.840 -0.387 0.000 0.749 68 L CB -0.778 40.957 42.059 -0.540 0.000 0.890 68 L HN 0.552 nan 8.230 nan 0.000 0.431 69 H N -0.839 118.176 119.070 -0.092 0.000 2.539 69 H HA 0.323 4.879 4.556 -0.000 0.000 0.269 69 H C 1.003 176.246 175.328 -0.141 0.000 0.980 69 H CA 0.392 56.366 56.048 -0.123 0.000 1.152 69 H CB -0.521 29.176 29.762 -0.108 0.000 1.407 69 H HN 0.412 nan 8.280 nan 0.000 0.564 70 G N -0.097 108.684 108.800 -0.031 0.000 2.599 70 G HA2 0.169 4.129 3.960 -0.000 0.000 0.264 70 G HA3 0.169 4.129 3.960 -0.000 0.000 0.264 70 G C -0.825 174.035 174.900 -0.067 0.000 1.200 70 G CA -0.496 44.556 45.100 -0.080 0.000 0.896 70 G HN 0.089 nan 8.290 nan 0.000 0.536 71 Y N 0.173 120.486 120.300 0.022 0.000 2.610 71 Y HA 0.234 4.784 4.550 -0.000 0.000 0.332 71 Y C 1.748 177.651 175.900 0.005 0.000 1.201 71 Y CA 0.146 58.254 58.100 0.014 0.000 1.465 71 Y CB 0.364 38.836 38.460 0.019 0.000 1.283 71 Y HN 0.616 nan 8.280 nan 0.000 0.563 72 T N -1.155 113.498 114.554 0.164 0.000 2.849 72 T HA 0.484 4.834 4.350 -0.000 0.000 0.276 72 T C 0.366 175.110 174.700 0.073 0.000 0.971 72 T CA -0.735 61.414 62.100 0.081 0.000 0.949 72 T CB 0.739 69.624 68.868 0.027 0.000 1.093 72 T HN 0.675 nan 8.240 nan 0.000 0.545 73 S N 0.057 115.778 115.700 0.034 0.000 2.587 73 S HA 0.387 4.857 4.470 -0.000 0.000 0.260 73 S C 1.849 176.437 174.600 -0.019 0.000 1.353 73 S CA -0.449 57.760 58.200 0.015 0.000 0.995 73 S CB -0.107 63.105 63.200 0.021 0.000 0.912 73 S HN 1.182 nan 8.310 nan 0.000 0.568 74 A N 1.392 124.201 122.820 -0.017 0.000 1.892 74 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 74 A C 2.412 179.845 177.584 -0.252 0.000 1.188 74 A CA 1.819 53.833 52.037 -0.038 0.000 0.631 74 A CB -1.035 18.002 19.000 0.061 0.000 0.822 74 A HN 0.958 nan 8.150 nan 0.000 0.447 75 Q N -0.695 118.966 119.800 -0.233 0.000 2.435 75 Q HA 0.324 4.664 4.340 -0.000 0.000 0.207 75 Q C 0.784 176.589 176.000 -0.325 0.000 0.956 75 Q CA 1.104 56.628 55.803 -0.464 0.000 0.917 75 Q CB -0.667 28.093 28.738 0.037 0.000 0.997 75 Q HN 1.385 nan 8.270 nan 0.000 0.497 76 G N 1.093 109.790 108.800 -0.172 0.000 2.570 76 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.686 76 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.686 76 G C -1.588 173.293 174.900 -0.031 0.000 1.257 76 G CA -0.492 44.552 45.100 -0.092 0.000 0.846 76 G HN 0.194 nan 8.290 nan 0.000 0.627 77 D N -0.495 119.895 120.400 -0.016 0.000 2.525 77 D HA 0.149 4.789 4.640 -0.000 0.000 0.235 77 D C 1.643 177.948 176.300 0.007 0.000 1.137 77 D CA 0.449 54.450 54.000 0.002 0.000 0.868 77 D CB 1.777 42.575 40.800 -0.003 0.000 1.180 77 D HN 0.595 nan 8.370 nan 0.000 0.465 78 V N 2.935 122.859 119.914 0.016 0.000 2.490 78 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 78 V C 1.649 177.752 176.094 0.016 0.000 1.061 78 V CA 1.932 64.242 62.300 0.018 0.000 1.064 78 V CB -0.106 31.729 31.823 0.020 0.000 0.670 78 V HN 0.437 nan 8.190 nan 0.000 0.461 79 E N -0.192 120.019 120.200 0.018 0.000 2.106 79 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 79 E C 2.234 178.841 176.600 0.011 0.000 0.984 79 E CA 1.831 58.242 56.400 0.019 0.000 0.806 79 E CB -0.503 29.214 29.700 0.027 0.000 0.750 79 E HN 0.618 nan 8.360 nan 0.000 0.458 80 T N 0.405 114.961 114.554 0.003 0.000 2.701 80 T HA -0.073 4.277 4.350 -0.000 0.000 0.263 80 T C 1.792 176.496 174.700 0.006 0.000 1.040 80 T CA 1.115 63.214 62.100 -0.001 0.000 1.147 80 T CB -0.136 68.728 68.868 -0.008 0.000 0.865 80 T HN 0.078 nan 8.240 nan 0.000 0.426 81 R N 1.040 121.541 120.500 0.002 0.000 2.081 81 R HA 0.011 4.351 4.340 -0.000 0.000 0.235 81 R C 2.831 179.127 176.300 -0.007 0.000 1.131 81 R CA 1.289 57.382 56.100 -0.012 0.000 0.960 81 R CB -0.542 29.760 30.300 0.003 0.000 0.856 81 R HN 0.354 nan 8.270 nan 0.000 0.436 82 A N 1.420 124.247 122.820 0.011 0.000 1.883 82 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 82 A C 2.411 180.016 177.584 0.036 0.000 1.186 82 A CA 1.852 53.903 52.037 0.023 0.000 0.624 82 A CB -0.769 18.244 19.000 0.023 0.000 0.822 82 A HN 0.416 nan 8.150 nan 0.000 0.444 83 A N -0.311 122.530 122.820 0.035 0.000 1.940 83 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 83 A C 2.132 179.773 177.584 0.095 0.000 1.176 83 A CA 1.619 53.689 52.037 0.055 0.000 0.631 83 A CB -0.579 18.439 19.000 0.030 0.000 0.814 83 A HN 0.528 nan 8.150 nan 0.000 0.446 84 I N -0.589 120.019 120.570 0.064 0.000 2.233 84 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 84 I C 2.989 179.153 176.117 0.079 0.000 1.093 84 I CA 0.863 62.211 61.300 0.079 0.000 1.380 84 I CB -0.407 37.546 38.000 -0.079 0.000 1.067 84 I HN 0.338 nan 8.210 nan 0.000 0.413 85 A N 0.804 123.641 122.820 0.028 0.000 1.892 85 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 85 A C 2.193 179.845 177.584 0.113 0.000 1.188 85 A CA 2.023 54.112 52.037 0.086 0.000 0.631 85 A CB -0.684 18.367 19.000 0.086 0.000 0.822 85 A HN 0.464 nan 8.150 nan 0.000 0.447 86 E N -1.567 118.688 120.200 0.092 0.000 2.106 86 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 86 E C 1.762 178.407 176.600 0.074 0.000 0.984 86 E CA 1.234 57.677 56.400 0.071 0.000 0.806 86 E CB -0.272 29.468 29.700 0.067 0.000 0.750 86 E HN 0.718 nan 8.360 nan 0.000 0.458 87 F N 1.486 121.438 119.950 0.003 0.000 2.102 87 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 87 F C 1.819 177.603 175.800 -0.026 0.000 1.105 87 F CA 1.283 59.280 58.000 -0.006 0.000 1.239 87 F CB -0.147 38.865 39.000 0.019 0.000 0.991 87 F HN -0.095 nan 8.300 nan 0.000 0.474 88 L N 0.258 121.407 121.223 -0.123 0.000 2.046 88 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 88 L C 2.237 178.978 176.870 -0.214 0.000 1.077 88 L CA 1.302 56.038 54.840 -0.173 0.000 0.747 88 L CB -0.931 41.164 42.059 0.061 0.000 0.896 88 L HN 0.180 nan 8.230 nan 0.000 0.432 89 N N 0.172 118.798 118.700 -0.122 0.000 2.120 89 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 89 N C 1.583 176.976 175.510 -0.195 0.000 1.024 89 N CA 1.171 54.127 53.050 -0.155 0.000 0.852 89 N CB -0.573 37.861 38.487 -0.090 0.000 1.003 89 N HN 0.305 nan 8.380 nan 0.000 0.424 90 N N -0.001 118.572 118.700 -0.212 0.000 2.309 90 N HA -0.040 4.700 4.740 -0.000 0.000 0.182 90 N C 1.319 176.634 175.510 -0.324 0.000 1.018 90 N CA 1.019 53.939 53.050 -0.216 0.000 0.876 90 N CB -0.289 38.107 38.487 -0.152 0.000 0.972 90 N HN 0.315 nan 8.380 nan 0.000 0.434 91 T N -0.553 113.670 114.554 -0.552 0.000 2.976 91 T HA 0.061 4.411 4.350 -0.000 0.000 0.257 91 T C 1.145 175.410 174.700 -0.727 0.000 1.051 91 T CA 0.700 62.359 62.100 -0.735 0.000 1.141 91 T CB 0.080 68.229 68.868 -1.198 0.000 0.881 91 T HN 0.346 nan 8.240 nan 0.000 0.461 92 H N -0.237 118.642 119.070 -0.318 0.000 2.874 92 H HA 0.367 4.923 4.556 -0.000 0.000 0.264 92 H C 1.832 177.044 175.328 -0.194 0.000 1.007 92 H CA 0.504 56.401 56.048 -0.252 0.000 1.207 92 H CB 0.537 30.021 29.762 -0.463 0.000 1.487 92 H HN 0.485 nan 8.280 nan 0.000 0.505 93 G N 2.346 111.071 108.800 -0.124 0.000 2.147 93 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.244 93 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.244 93 G C 0.766 175.587 174.900 -0.131 0.000 1.005 93 G CA 0.705 45.742 45.100 -0.106 0.000 0.713 93 G HN 0.570 nan 8.290 nan 0.000 0.515 94 T N -1.964 112.446 114.554 -0.241 0.000 2.732 94 T HA 0.563 4.913 4.350 -0.000 0.000 0.287 94 T C 0.752 175.201 174.700 -0.418 0.000 0.993 94 T CA 0.332 62.140 62.100 -0.486 0.000 0.966 94 T CB 1.000 69.335 68.868 -0.888 0.000 1.047 94 T HN 0.965 nan 8.240 nan 0.000 0.527 95 H N -0.629 118.090 119.070 -0.586 0.000 2.676 95 H HA 0.354 4.910 4.556 -0.000 0.000 0.238 95 H C -1.281 173.889 175.328 -0.265 0.000 1.276 95 H CA -0.848 55.003 56.048 -0.329 0.000 0.983 95 H CB -0.915 28.718 29.762 -0.215 0.000 2.000 95 H HN 0.326 nan 8.280 nan 0.000 0.584 96 F N 2.773 122.640 119.950 -0.140 0.000 2.406 96 F HA 0.198 4.725 4.527 -0.000 0.000 0.327 96 F C 1.041 176.818 175.800 -0.038 0.000 1.153 96 F CA -0.322 57.620 58.000 -0.097 0.000 1.218 96 F CB 0.602 39.545 39.000 -0.095 0.000 1.215 96 F HN 0.421 nan 8.300 nan 0.000 0.570 97 N N -0.135 118.677 118.700 0.187 0.000 2.701 97 N HA 0.600 5.340 4.740 -0.000 0.000 0.290 97 N C 0.241 175.783 175.510 0.053 0.000 1.338 97 N CA -0.396 52.707 53.050 0.089 0.000 0.799 97 N CB 0.572 39.091 38.487 0.053 0.000 1.491 97 N HN 0.494 nan 8.380 nan 0.000 0.540 98 A N -0.340 122.495 122.820 0.024 0.000 1.917 98 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 98 A C 1.098 178.679 177.584 -0.005 0.000 1.182 98 A CA 1.933 53.974 52.037 0.008 0.000 0.633 98 A CB -0.996 18.010 19.000 0.010 0.000 0.819 98 A HN 0.754 nan 8.150 nan 0.000 0.448 99 D N -0.523 119.853 120.400 -0.041 0.000 2.378 99 D HA -0.052 4.588 4.640 -0.000 0.000 0.227 99 D C 1.032 177.193 176.300 -0.233 0.000 1.012 99 D CA 0.713 54.622 54.000 -0.151 0.000 0.905 99 D CB -0.497 40.184 40.800 -0.198 0.000 0.895 99 D HN 0.640 nan 8.370 nan 0.000 0.532 100 N N -0.563 118.100 118.700 -0.063 0.000 2.412 100 N HA 0.009 4.749 4.740 -0.000 0.000 0.184 100 N C -0.056 175.500 175.510 0.078 0.000 1.101 100 N CA 0.186 53.233 53.050 -0.005 0.000 0.881 100 N CB 0.567 39.071 38.487 0.029 0.000 0.969 100 N HN -0.020 nan 8.380 nan 0.000 0.459 101 L N 0.320 121.607 121.223 0.107 0.000 2.331 101 L HA 0.422 4.762 4.340 -0.000 0.000 0.275 101 L C -0.527 176.537 176.870 0.323 0.000 1.022 101 L CA -0.575 54.332 54.840 0.110 0.000 0.812 101 L CB 0.910 42.921 42.059 -0.080 0.000 1.257 101 L HN 0.073 nan 8.230 nan 0.000 0.435 107 A N -0.315 122.383 122.820 -0.204 0.000 1.933 107 A HA 0.297 4.617 4.320 -0.000 0.000 0.218 107 A C 2.731 180.225 177.584 -0.149 0.000 1.175 107 A CA 2.837 54.758 52.037 -0.193 0.000 0.628 107 A CB -0.799 18.072 19.000 -0.216 0.000 0.814 107 A HN 1.967 nan 8.150 nan 0.000 0.444 108 A N -0.165 122.584 122.820 -0.118 0.000 1.933 108 A HA 0.154 4.474 4.320 -0.000 0.000 0.218 108 A C 2.456 179.786 177.584 -0.424 0.000 1.175 108 A CA 2.019 53.892 52.037 -0.274 0.000 0.628 108 A CB -0.858 18.125 19.000 -0.029 0.000 0.814 108 A HN 1.009 nan 8.150 nan 0.000 0.444 109 A N -0.737 121.938 122.820 -0.243 0.000 1.897 109 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 109 A C 2.432 179.933 177.584 -0.137 0.000 1.181 109 A CA 1.852 53.778 52.037 -0.185 0.000 0.620 109 A CB -0.756 17.976 19.000 -0.447 0.000 0.821 109 A HN 0.437 nan 8.150 nan 0.000 0.443 110 S N 0.088 115.684 115.700 -0.175 0.000 2.356 110 S HA -0.110 4.360 4.470 -0.000 0.000 0.223 110 S C 1.854 176.300 174.600 -0.257 0.000 1.032 110 S CA 1.529 59.634 58.200 -0.158 0.000 1.005 110 S CB -0.488 62.624 63.200 -0.147 0.000 0.867 110 S HN 0.501 nan 8.310 nan 0.000 0.449 111 L N 1.134 122.167 121.223 -0.316 0.000 2.017 111 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 111 L C 2.637 179.184 176.870 -0.538 0.000 1.073 111 L CA 1.067 55.624 54.840 -0.473 0.000 0.745 111 L CB -0.730 41.221 42.059 -0.180 0.000 0.894 111 L HN 0.248 nan 8.230 nan 0.000 0.432 112 S N 0.195 115.662 115.700 -0.389 0.000 2.359 112 S HA -0.189 4.281 4.470 -0.000 0.000 0.224 112 S C 1.976 176.494 174.600 -0.137 0.000 1.035 112 S CA 1.499 59.590 58.200 -0.180 0.000 1.018 112 S CB -0.379 62.722 63.200 -0.164 0.000 0.876 112 S HN 0.273 nan 8.310 nan 0.000 0.448 113 I N 1.018 121.503 120.570 -0.142 0.000 2.163 113 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 113 I C 2.427 178.397 176.117 -0.246 0.000 1.085 113 I CA 0.936 62.139 61.300 -0.162 0.000 1.347 113 I CB -0.485 37.422 38.000 -0.154 0.000 1.044 113 I HN 0.376 nan 8.210 nan 0.000 0.408 114 C N 0.303 119.382 119.300 -0.368 0.000 2.432 114 C HA -0.171 4.289 4.460 -0.000 0.000 0.277 114 C C 2.650 177.403 174.990 -0.395 0.000 1.249 114 C CA 0.587 59.338 59.018 -0.445 0.000 1.725 114 C CB -1.139 26.242 27.740 -0.599 0.000 2.028 114 C HN 0.408 nan 8.230 nan 0.000 0.477 115 F N 1.102 120.877 119.950 -0.291 0.000 2.146 115 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 115 F C 2.513 178.223 175.800 -0.151 0.000 1.096 115 F CA 1.230 58.987 58.000 -0.404 0.000 1.275 115 F CB -1.006 37.697 39.000 -0.495 0.000 1.008 115 F HN 0.030 nan 8.300 nan 0.000 0.480 116 R N 1.125 121.649 120.500 0.041 0.000 2.081 116 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 116 R C 2.174 178.470 176.300 -0.007 0.000 1.131 116 R CA 1.620 57.728 56.100 0.012 0.000 0.960 116 R CB -1.090 29.184 30.300 -0.042 0.000 0.856 116 R HN 0.198 nan 8.270 nan 0.000 0.436 117 A N -0.055 122.728 122.820 -0.061 0.000 1.930 117 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 117 A C 2.161 179.738 177.584 -0.012 0.000 1.175 117 A CA 1.309 53.305 52.037 -0.069 0.000 0.627 117 A CB -0.395 18.518 19.000 -0.145 0.000 0.815 117 A HN 0.346 nan 8.150 nan 0.000 0.443 118 L N -0.423 120.822 121.223 0.037 0.000 2.446 118 L HA 0.031 4.371 4.340 -0.000 0.000 0.219 118 L C 0.237 177.256 176.870 0.248 0.000 1.116 118 L CA 0.200 55.124 54.840 0.140 0.000 0.844 118 L CB -0.199 42.000 42.059 0.234 0.000 0.970 118 L HN 0.139 nan 8.230 nan 0.000 0.457 119 T N -0.059 114.651 114.554 0.260 0.000 2.727 119 T HA 0.115 4.465 4.350 -0.000 0.000 0.295 119 T C 1.021 175.791 174.700 0.117 0.000 0.915 119 T CA -0.026 62.215 62.100 0.235 0.000 1.066 119 T CB 0.969 69.992 68.868 0.257 0.000 0.891 119 T HN 0.243 nan 8.240 nan 0.000 0.516 120 S N 1.562 117.317 115.700 0.091 0.000 2.603 120 S HA 0.261 4.731 4.470 -0.000 0.000 0.232 120 S C -0.041 174.585 174.600 0.044 0.000 1.016 120 S CA -0.586 57.649 58.200 0.059 0.000 0.976 120 S CB 0.392 63.624 63.200 0.055 0.000 0.921 120 S HN 0.731 nan 8.310 nan 0.000 0.516 121 D N -0.512 119.913 120.400 0.042 0.000 2.706 121 D HA 0.416 5.056 4.640 -0.000 0.000 0.225 121 D C 0.626 176.901 176.300 -0.042 0.000 1.241 121 D CA 0.009 54.016 54.000 0.012 0.000 0.784 121 D CB 1.776 42.621 40.800 0.074 0.000 1.521 121 D HN 0.014 nan 8.370 nan 0.000 0.461 122 A N 2.167 124.876 122.820 -0.184 0.000 2.024 122 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 122 A C 1.034 178.428 177.584 -0.318 0.000 1.164 122 A CA 1.403 53.251 52.037 -0.314 0.000 0.643 122 A CB -0.522 18.158 19.000 -0.532 0.000 0.806 122 A HN 0.578 nan 8.150 nan 0.000 0.451 123 Y N 0.629 120.904 120.300 -0.042 0.000 2.466 123 Y HA 0.139 4.689 4.550 -0.000 0.000 0.272 123 Y C -0.026 175.811 175.900 -0.104 0.000 1.169 123 Y CA -1.281 56.728 58.100 -0.151 0.000 1.285 123 Y CB -0.418 37.854 38.460 -0.314 0.000 1.078 123 Y HN 0.157 nan 8.280 nan 0.000 0.523 124 D N 1.770 122.227 120.400 0.095 0.000 2.488 124 D HA 0.025 4.665 4.640 -0.000 0.000 0.238 124 D C -0.075 176.191 176.300 -0.056 0.000 1.138 124 D CA 0.612 54.623 54.000 0.018 0.000 0.873 124 D CB 0.596 41.394 40.800 -0.004 0.000 1.183 124 D HN 0.351 nan 8.370 nan 0.000 0.458 125 E N 0.997 121.095 120.200 -0.170 0.000 2.199 125 E HA 0.445 4.795 4.350 -0.000 0.000 0.269 125 E C -0.780 175.574 176.600 -0.409 0.000 0.899 125 E CA -0.712 55.592 56.400 -0.161 0.000 0.772 125 E CB 1.422 31.084 29.700 -0.063 0.000 1.155 125 E HN 0.222 nan 8.360 nan 0.000 0.408 126 F N 2.024 121.954 119.950 -0.034 0.000 2.482 126 F HA 0.451 4.978 4.527 -0.000 0.000 0.331 126 F C 0.063 175.820 175.800 -0.072 0.000 1.115 126 F CA -0.738 57.243 58.000 -0.032 0.000 0.955 126 F CB 1.077 40.022 39.000 -0.093 0.000 1.136 126 F HN 0.218 nan 8.300 nan 0.000 0.452 127 I N 2.208 122.841 120.570 0.105 0.000 2.353 127 I HA 0.319 4.489 4.170 -0.000 0.000 0.293 127 I C 0.127 176.237 176.117 -0.012 0.000 0.992 127 I CA -0.266 61.040 61.300 0.010 0.000 1.268 127 I CB 1.821 39.818 38.000 -0.005 0.000 1.387 127 I HN 0.519 nan 8.210 nan 0.000 0.478 128 T N 6.655 121.145 114.554 -0.108 0.000 2.885 128 T HA 0.563 4.913 4.350 -0.000 0.000 0.285 128 T C -0.531 174.106 174.700 -0.105 0.000 1.019 128 T CA -0.637 61.383 62.100 -0.134 0.000 1.010 128 T CB 0.896 69.569 68.868 -0.325 0.000 1.022 128 T HN 0.209 nan 8.240 nan 0.000 0.466 129 I N 4.016 124.599 120.570 0.022 0.000 2.312 129 I HA 0.438 4.608 4.170 -0.000 0.000 0.290 129 I C 0.942 177.151 176.117 0.154 0.000 1.008 129 I CA -1.010 60.320 61.300 0.051 0.000 1.226 129 I CB 0.292 38.332 38.000 0.066 0.000 1.371 129 I HN 0.769 nan 8.210 nan 0.000 0.468 130 A N 10.010 132.922 122.820 0.154 0.000 2.445 130 A HA 0.531 4.851 4.320 -0.000 0.000 0.242 130 A C -2.170 175.502 177.584 0.146 0.000 1.075 130 A CA -0.826 51.375 52.037 0.272 0.000 0.777 130 A CB -0.408 18.747 19.000 0.259 0.000 1.013 130 A HN 0.516 nan 8.150 nan 0.000 0.493 131 P HA 0.385 nan 4.420 nan 0.000 0.278 131 P C -1.327 176.083 177.300 0.183 0.000 1.238 131 P CA 0.328 63.484 63.100 0.094 0.000 0.794 131 P CB 0.574 32.125 31.700 -0.247 0.000 0.955 132 Y N 0.310 120.709 120.300 0.165 0.000 2.609 132 Y HA 0.591 5.141 4.550 -0.000 0.000 0.342 132 Y C -1.031 175.004 175.900 0.225 0.000 1.058 132 Y CA -2.181 56.040 58.100 0.202 0.000 1.055 132 Y CB 0.537 39.154 38.460 0.263 0.000 1.292 132 Y HN 0.151 nan 8.280 nan 0.000 0.476 133 F N 5.397 125.262 119.950 -0.142 0.000 2.506 133 F HA 0.366 4.893 4.527 -0.000 0.000 0.369 133 F C -1.884 173.586 175.800 -0.551 0.000 1.114 133 F CA -2.966 54.773 58.000 -0.436 0.000 1.121 133 F CB 0.717 39.286 39.000 -0.718 0.000 1.104 133 F HN 0.400 nan 8.300 nan 0.000 0.564 134 P HA -0.200 nan 4.420 nan 0.000 0.221 134 P C 1.300 178.200 177.300 -0.666 0.000 1.145 134 P CA 1.131 63.794 63.100 -0.729 0.000 0.795 134 P CB 0.210 31.447 31.700 -0.772 0.000 0.775 135 E N -1.441 118.061 120.200 -1.163 0.000 2.333 135 E HA -0.196 4.154 4.350 -0.000 0.000 0.198 135 E C 1.325 177.386 176.600 -0.899 0.000 1.007 135 E CA 0.907 56.622 56.400 -1.142 0.000 0.845 135 E CB -0.820 28.002 29.700 -1.463 0.000 0.766 135 E HN 0.239 nan 8.360 nan 0.000 0.507 136 Y N 0.657 120.707 120.300 -0.416 0.000 2.151 136 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 136 Y C 2.204 177.970 175.900 -0.223 0.000 1.166 136 Y CA 1.373 59.420 58.100 -0.088 0.000 1.163 136 Y CB -0.733 37.815 38.460 0.146 0.000 0.974 136 Y HN 0.070 nan 8.280 nan 0.000 0.511 137 K N 0.124 120.501 120.400 -0.038 0.000 2.063 137 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 137 K C 1.955 178.459 176.600 -0.161 0.000 1.048 137 K CA 1.549 57.781 56.287 -0.092 0.000 0.928 137 K CB -0.226 32.246 32.500 -0.047 0.000 0.713 137 K HN 0.151 nan 8.250 nan 0.000 0.442 138 V N 0.962 120.713 119.914 -0.272 0.000 2.307 138 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 138 V C 2.097 178.152 176.094 -0.065 0.000 1.045 138 V CA 1.655 63.818 62.300 -0.229 0.000 1.024 138 V CB -0.594 31.016 31.823 -0.354 0.000 0.651 138 V HN 0.208 nan 8.190 nan 0.000 0.449 139 F N -0.094 119.855 119.950 -0.002 0.000 2.146 139 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 139 F C 2.368 178.097 175.800 -0.119 0.000 1.096 139 F CA 0.728 58.765 58.000 0.063 0.000 1.275 139 F CB -1.550 37.636 39.000 0.311 0.000 1.008 139 F HN -0.055 nan 8.300 nan 0.000 0.480 140 V N 0.566 120.319 119.914 -0.268 0.000 2.295 140 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 140 V C 1.981 177.987 176.094 -0.146 0.000 1.049 140 V CA 2.169 64.169 62.300 -0.499 0.000 1.024 140 V CB -0.865 30.619 31.823 -0.564 0.000 0.648 140 V HN 0.382 nan 8.190 nan 0.000 0.447 141 N N 0.344 118.992 118.700 -0.086 0.000 2.120 141 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 141 N C 1.889 177.398 175.510 -0.002 0.000 1.024 141 N CA 1.140 54.169 53.050 -0.034 0.000 0.852 141 N CB -0.286 38.177 38.487 -0.039 0.000 1.003 141 N HN 0.485 nan 8.380 nan 0.000 0.424 142 A N 1.025 123.862 122.820 0.029 0.000 2.019 142 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 142 A C 2.151 179.766 177.584 0.051 0.000 1.164 142 A CA 1.532 53.604 52.037 0.059 0.000 0.644 142 A CB -0.435 18.638 19.000 0.121 0.000 0.805 142 A HN 0.362 nan 8.150 nan 0.000 0.449 143 A N -2.088 120.765 122.820 0.055 0.000 2.218 143 A HA 0.419 4.739 4.320 -0.000 0.000 0.209 143 A C 1.760 179.376 177.584 0.053 0.000 1.168 143 A CA 1.189 53.263 52.037 0.062 0.000 0.804 143 A CB -0.692 18.369 19.000 0.101 0.000 0.834 143 A HN 1.828 nan 8.150 nan 0.000 0.482 144 G N -2.384 106.435 108.800 0.031 0.000 2.157 144 G HA2 0.133 4.093 3.960 -0.000 0.000 0.239 144 G HA3 0.133 4.093 3.960 -0.000 0.000 0.239 144 G C 0.396 175.307 174.900 0.019 0.000 0.982 144 G CA 0.412 45.519 45.100 0.011 0.000 0.650 144 G HN 1.494 nan 8.290 nan 0.000 0.527 145 A N -0.584 122.274 122.820 0.062 0.000 2.352 145 A HA 0.979 5.299 4.320 -0.000 0.000 0.299 145 A C 0.435 178.053 177.584 0.056 0.000 1.160 145 A CA -0.513 51.587 52.037 0.106 0.000 0.933 145 A CB 1.005 20.199 19.000 0.323 0.000 1.387 145 A HN 0.423 nan 8.150 nan 0.000 0.487 146 R N -1.152 119.388 120.500 0.067 0.000 2.807 146 R HA 0.556 4.896 4.340 -0.000 0.000 0.276 146 R C -1.752 174.565 176.300 0.029 0.000 0.979 146 R CA -0.816 55.300 56.100 0.026 0.000 0.928 146 R CB 1.881 32.190 30.300 0.014 0.000 1.191 146 R HN 0.531 nan 8.270 nan 0.000 0.471 147 L N 1.977 123.193 121.223 -0.012 0.000 2.309 147 L HA 0.444 4.784 4.340 -0.000 0.000 0.282 147 L C -1.114 175.729 176.870 -0.045 0.000 1.036 147 L CA -0.396 54.421 54.840 -0.038 0.000 0.806 147 L CB 1.897 43.913 42.059 -0.073 0.000 1.220 147 L HN 0.290 nan 8.230 nan 0.000 0.429 148 V N 4.624 124.502 119.914 -0.059 0.000 2.444 148 V HA 0.416 4.536 4.120 -0.000 0.000 0.294 148 V C -0.412 175.619 176.094 -0.106 0.000 1.022 148 V CA -0.743 61.522 62.300 -0.059 0.000 0.850 148 V CB 1.592 33.393 31.823 -0.037 0.000 0.992 148 V HN 0.742 nan 8.190 nan 0.000 0.426 149 E N 3.255 123.393 120.200 -0.103 0.000 2.227 149 E HA 0.456 4.806 4.350 -0.000 0.000 0.282 149 E C -0.962 175.603 176.600 -0.059 0.000 1.015 149 E CA -0.562 55.762 56.400 -0.127 0.000 0.823 149 E CB 2.261 31.930 29.700 -0.052 0.000 1.081 149 E HN 0.440 nan 8.360 nan 0.000 0.396 150 V N 5.490 125.368 119.914 -0.060 0.000 2.432 150 V HA 0.171 4.291 4.120 -0.000 0.000 0.275 150 V C -2.065 174.020 176.094 -0.015 0.000 1.043 150 V CA -1.969 60.305 62.300 -0.044 0.000 0.925 150 V CB 0.749 32.530 31.823 -0.070 0.000 0.985 150 V HN 0.577 nan 8.190 nan 0.000 0.466 151 P HA 0.111 nan 4.420 nan 0.000 0.267 151 P C -0.179 177.106 177.300 -0.025 0.000 1.200 151 P CA 0.121 63.226 63.100 0.007 0.000 0.772 151 P CB 0.445 32.144 31.700 -0.001 0.000 0.855 152 A N 2.232 125.046 122.820 -0.010 0.000 2.483 152 A HA 0.123 4.443 4.320 -0.000 0.000 0.238 152 A C 0.362 177.829 177.584 -0.195 0.000 1.070 152 A CA 0.019 52.011 52.037 -0.075 0.000 0.770 152 A CB -0.300 18.681 19.000 -0.032 0.000 1.008 152 A HN 0.533 nan 8.150 nan 0.000 0.497 153 D N 1.752 121.976 120.400 -0.293 0.000 2.453 153 D HA 0.197 4.837 4.640 -0.000 0.000 0.223 153 D C 1.370 177.177 176.300 -0.822 0.000 1.183 153 D CA 0.435 54.205 54.000 -0.383 0.000 0.933 153 D CB 0.203 40.829 40.800 -0.290 0.000 1.038 153 D HN 0.461 nan 8.370 nan 0.000 0.513 154 T N 0.229 114.343 114.554 -0.733 0.000 3.118 154 T HA -0.019 4.331 4.350 -0.000 0.000 0.260 154 T C 1.268 175.504 174.700 -0.774 0.000 1.139 154 T CA 0.466 61.936 62.100 -1.051 0.000 1.085 154 T CB -0.008 68.674 68.868 -0.310 0.000 0.934 154 T HN 0.380 nan 8.240 nan 0.000 0.518 155 E N 0.887 120.763 120.200 -0.541 0.000 2.021 155 E HA -0.063 4.287 4.350 -0.000 0.000 0.189 155 E C 1.795 178.039 176.600 -0.594 0.000 0.980 155 E CA 1.022 57.156 56.400 -0.444 0.000 0.803 155 E CB -0.007 29.491 29.700 -0.338 0.000 0.766 155 E HN 0.628 nan 8.360 nan 0.000 0.449 156 H N -1.755 117.155 119.070 -0.266 0.000 3.170 156 H HA 0.160 4.716 4.556 -0.000 0.000 0.264 156 H C -0.340 174.895 175.328 -0.156 0.000 1.113 156 H CA -0.062 55.932 56.048 -0.090 0.000 1.194 156 H CB 0.734 30.510 29.762 0.023 0.000 1.553 156 H HN 0.082 nan 8.280 nan 0.000 0.538 157 F N 1.601 121.379 119.950 -0.287 0.000 3.074 157 F HA -0.278 4.249 4.527 -0.000 0.000 0.287 157 F C 0.982 176.769 175.800 -0.021 0.000 0.932 157 F CA 0.458 58.248 58.000 -0.350 0.000 0.995 157 F CB -1.416 37.082 39.000 -0.837 0.000 0.966 157 F HN 0.210 nan 8.300 nan 0.000 0.721 158 Q N -0.083 119.778 119.800 0.102 0.000 3.071 158 Q HA 0.655 4.995 4.340 -0.000 0.000 0.204 158 Q C 0.669 176.570 176.000 -0.165 0.000 1.165 158 Q CA -0.443 55.426 55.803 0.109 0.000 0.372 158 Q CB 0.857 29.623 28.738 0.047 0.000 5.650 158 Q HN 0.371 nan 8.270 nan 0.000 0.309 159 I N 1.383 121.663 120.570 -0.484 0.000 2.498 159 I HA 0.157 4.327 4.170 -0.000 0.000 0.290 159 I C -0.616 175.047 176.117 -0.758 0.000 1.032 159 I CA -0.758 60.089 61.300 -0.754 0.000 1.073 159 I CB 1.978 39.208 38.000 -1.283 0.000 1.251 159 I HN 0.338 nan 8.210 nan 0.000 0.426 160 D N 5.868 125.983 120.400 -0.475 0.000 2.435 160 D HA 0.123 4.763 4.640 -0.000 0.000 0.230 160 D C 0.695 176.813 176.300 -0.304 0.000 1.215 160 D CA -0.025 53.800 54.000 -0.291 0.000 0.947 160 D CB 0.386 41.086 40.800 -0.168 0.000 1.048 160 D HN 0.268 nan 8.370 nan 0.000 0.512 161 F N 1.554 121.458 119.950 -0.077 0.000 2.216 161 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 161 F C 1.977 177.742 175.800 -0.057 0.000 1.085 161 F CA 0.660 58.614 58.000 -0.076 0.000 1.326 161 F CB -0.075 38.877 39.000 -0.079 0.000 1.027 161 F HN 0.294 nan 8.300 nan 0.000 0.497 162 D N 0.182 120.643 120.400 0.102 0.000 2.084 162 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 162 D C 2.414 178.723 176.300 0.015 0.000 0.990 162 D CA 1.539 55.569 54.000 0.049 0.000 0.826 162 D CB -0.749 40.069 40.800 0.030 0.000 0.971 162 D HN 0.194 nan 8.370 nan 0.000 0.453 163 A N 0.718 123.529 122.820 -0.014 0.000 1.908 163 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 163 A C 2.127 179.693 177.584 -0.030 0.000 1.181 163 A CA 1.241 53.261 52.037 -0.029 0.000 0.627 163 A CB -0.790 18.180 19.000 -0.050 0.000 0.818 163 A HN 0.254 nan 8.150 nan 0.000 0.445 164 L N 0.168 121.364 121.223 -0.044 0.000 1.994 164 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 164 L C 2.265 179.136 176.870 0.001 0.000 1.071 164 L CA 2.823 57.642 54.840 -0.035 0.000 0.745 164 L CB -0.965 41.061 42.059 -0.055 0.000 0.892 164 L HN 0.608 nan 8.230 nan 0.000 0.431 165 E N -0.653 119.565 120.200 0.030 0.000 2.118 165 E HA -0.318 4.032 4.350 -0.000 0.000 0.195 165 E C 2.144 178.748 176.600 0.006 0.000 0.992 165 E CA 1.571 57.985 56.400 0.025 0.000 0.804 165 E CB -0.216 29.505 29.700 0.035 0.000 0.741 165 E HN 0.695 nan 8.360 nan 0.000 0.458 166 E N -0.014 120.187 120.200 0.003 0.000 2.153 166 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 166 E C 1.783 178.379 176.600 -0.006 0.000 0.988 166 E CA 0.744 57.142 56.400 -0.002 0.000 0.811 166 E CB 0.128 29.826 29.700 -0.003 0.000 0.746 166 E HN 0.166 nan 8.360 nan 0.000 0.466 167 R N -0.175 120.319 120.500 -0.010 0.000 2.317 167 R HA 0.231 4.571 4.340 -0.000 0.000 0.208 167 R C 0.245 176.538 176.300 -0.012 0.000 0.914 167 R CA -0.127 55.965 56.100 -0.013 0.000 1.060 167 R CB 0.377 30.665 30.300 -0.020 0.000 1.015 167 R HN 0.127 nan 8.270 nan 0.000 0.498 168 I N 2.293 122.856 120.570 -0.011 0.000 2.395 168 I HA 0.067 4.237 4.170 -0.000 0.000 0.289 168 I C -0.117 175.993 176.117 -0.013 0.000 1.023 168 I CA -0.308 60.984 61.300 -0.014 0.000 1.350 168 I CB 0.905 38.897 38.000 -0.013 0.000 1.409 168 I HN 0.233 nan 8.210 nan 0.000 0.507 169 N N 4.040 122.731 118.700 -0.015 0.000 3.316 169 N HA 0.475 5.215 4.740 -0.000 0.000 0.300 169 N C 0.251 175.726 175.510 -0.058 0.000 1.567 169 N CA -0.470 52.567 53.050 -0.021 0.000 0.821 169 N CB 0.715 39.210 38.487 0.014 0.000 1.748 169 N HN 0.356 nan 8.380 nan 0.000 0.603 170 A N -1.297 121.452 122.820 -0.117 0.000 2.024 170 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 170 A C 1.130 178.544 177.584 -0.283 0.000 1.164 170 A CA 1.209 53.114 52.037 -0.220 0.000 0.643 170 A CB -1.130 17.689 19.000 -0.302 0.000 0.806 170 A HN 0.695 nan 8.150 nan 0.000 0.451 171 H N -0.318 118.723 119.070 -0.049 0.000 2.548 171 H HA 0.039 4.595 4.556 -0.000 0.000 0.265 171 H C 0.001 175.262 175.328 -0.112 0.000 0.969 171 H CA 0.875 56.890 56.048 -0.054 0.000 1.155 171 H CB -0.231 29.515 29.762 -0.027 0.000 1.394 171 H HN 0.297 nan 8.280 nan 0.000 0.570 172 T N 2.918 117.454 114.554 -0.031 0.000 2.751 172 T HA 0.070 4.420 4.350 -0.000 0.000 0.290 172 T C 1.445 176.056 174.700 -0.148 0.000 0.919 172 T CA -0.230 61.808 62.100 -0.103 0.000 1.136 172 T CB 1.085 69.917 68.868 -0.059 0.000 0.875 172 T HN 0.232 nan 8.240 nan 0.000 0.532 173 R N 2.011 122.313 120.500 -0.331 0.000 2.156 173 R HA 0.273 4.613 4.340 -0.000 0.000 0.207 173 R C 1.197 177.475 176.300 -0.037 0.000 1.040 173 R CA 0.204 56.135 56.100 -0.283 0.000 1.013 173 R CB 0.272 30.195 30.300 -0.628 0.000 0.931 173 R HN 0.740 nan 8.270 nan 0.000 0.465 174 G N -0.615 108.143 108.800 -0.070 0.000 2.576 174 G HA2 0.406 4.366 3.960 -0.000 0.000 0.290 174 G HA3 0.406 4.366 3.960 -0.000 0.000 0.290 174 G C -1.747 173.307 174.900 0.256 0.000 1.442 174 G CA -0.540 44.732 45.100 0.286 0.000 0.792 174 G HN -0.105 nan 8.290 nan 0.000 0.491 175 V N 1.015 121.060 119.914 0.218 0.000 2.444 175 V HA 0.454 4.574 4.120 -0.000 0.000 0.294 175 V C -0.032 176.143 176.094 0.136 0.000 1.022 175 V CA -0.547 61.830 62.300 0.129 0.000 0.850 175 V CB 1.290 33.132 31.823 0.032 0.000 0.992 175 V HN 0.619 nan 8.190 nan 0.000 0.426 176 I N 6.416 127.048 120.570 0.105 0.000 2.395 176 I HA 0.498 4.668 4.170 -0.000 0.000 0.289 176 I C -0.012 176.134 176.117 0.048 0.000 1.023 176 I CA -0.148 61.166 61.300 0.023 0.000 1.350 176 I CB 1.002 38.895 38.000 -0.178 0.000 1.409 176 I HN 0.621 nan 8.210 nan 0.000 0.507 177 I N 3.547 124.164 120.570 0.079 0.000 2.608 177 I HA 0.532 4.702 4.170 -0.000 0.000 0.295 177 I C -1.160 175.042 176.117 0.142 0.000 1.049 177 I CA -0.586 60.823 61.300 0.181 0.000 1.063 177 I CB 2.182 40.330 38.000 0.247 0.000 1.248 177 I HN 0.651 nan 8.210 nan 0.000 0.424 178 N N 4.171 122.952 118.700 0.134 0.000 2.609 178 N HA 0.287 5.027 4.740 -0.000 0.000 0.268 178 N C -1.839 173.604 175.510 -0.112 0.000 1.106 178 N CA -0.048 53.051 53.050 0.081 0.000 0.823 178 N CB 1.424 40.047 38.487 0.228 0.000 1.263 178 N HN 0.725 nan 8.380 nan 0.000 0.533 179 S N 3.707 119.333 115.700 -0.124 0.000 2.733 179 S HA 0.489 4.959 4.470 -0.000 0.000 0.294 179 S C -2.804 171.746 174.600 -0.083 0.000 1.149 179 S CA -1.037 57.026 58.200 -0.228 0.000 1.034 179 S CB 1.252 64.254 63.200 -0.331 0.000 1.015 179 S HN 0.369 nan 8.310 nan 0.000 0.486 180 P HA 0.124 nan 4.420 nan 0.000 0.266 180 P C -0.739 176.447 177.300 -0.190 0.000 1.195 180 P CA -0.202 62.806 63.100 -0.153 0.000 0.768 180 P CB 0.370 31.980 31.700 -0.152 0.000 0.838 181 N N 2.734 121.263 118.700 -0.285 0.000 2.456 181 N HA 0.112 4.851 4.740 -0.000 0.000 0.288 181 N C -0.807 174.470 175.510 -0.389 0.000 1.059 181 N CA -0.322 52.553 53.050 -0.292 0.000 0.946 181 N CB 0.400 38.704 38.487 -0.306 0.000 1.150 181 N HN 0.272 nan 8.380 nan 0.000 0.479 182 N N 3.934 122.414 118.700 -0.367 0.000 2.424 182 N HA 0.339 5.079 4.740 -0.000 0.000 0.271 182 N C -2.071 173.223 175.510 -0.360 0.000 0.985 182 N CA -2.067 50.667 53.050 -0.526 0.000 0.921 182 N CB 1.652 39.824 38.487 -0.525 0.000 1.149 182 N HN 0.384 nan 8.380 nan 0.000 0.492 183 P HA 0.082 nan 4.420 nan 0.000 0.264 183 P C 0.535 177.487 177.300 -0.580 0.000 1.259 183 P CA 0.253 62.903 63.100 -0.750 0.000 0.841 183 P CB 0.343 31.407 31.700 -1.060 0.000 1.232 184 S N -0.592 114.661 115.700 -0.745 0.000 2.461 184 S HA 0.167 4.637 4.470 -0.000 0.000 0.228 184 S C 1.837 176.312 174.600 -0.209 0.000 1.005 184 S CA 0.980 58.704 58.200 -0.793 0.000 0.942 184 S CB -1.639 60.898 63.200 -1.105 0.000 0.776 184 S HN 0.257 nan 8.310 nan 0.000 0.514 185 G N 0.762 109.453 108.800 -0.181 0.000 2.155 185 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.257 185 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.257 185 G C 0.202 175.077 174.900 -0.042 0.000 0.983 185 G CA 0.620 45.657 45.100 -0.104 0.000 0.676 185 G HN 0.818 nan 8.290 nan 0.000 0.528 186 T N -0.642 113.932 114.554 0.035 0.000 2.813 186 T HA 0.506 4.856 4.350 -0.000 0.000 0.297 186 T C 0.242 174.895 174.700 -0.078 0.000 1.036 186 T CA 0.408 62.599 62.100 0.151 0.000 1.044 186 T CB 1.135 70.113 68.868 0.183 0.000 0.993 186 T HN 0.676 nan 8.240 nan 0.000 0.535 187 V N 4.474 124.379 119.914 -0.014 0.000 2.525 187 V HA 0.327 4.447 4.120 -0.000 0.000 0.299 187 V C -1.135 174.985 176.094 0.043 0.000 1.034 187 V CA -1.004 61.253 62.300 -0.071 0.000 0.863 187 V CB 1.272 33.082 31.823 -0.022 0.000 0.999 187 V HN 0.801 nan 8.190 nan 0.000 0.423 188 Y N 2.871 123.190 120.300 0.031 0.000 2.465 188 Y HA 0.300 4.850 4.550 -0.000 0.000 0.331 188 Y C 1.331 177.232 175.900 0.003 0.000 1.102 188 Y CA -0.499 57.612 58.100 0.019 0.000 1.358 188 Y CB 0.545 39.005 38.460 -0.001 0.000 1.213 188 Y HN 0.777 nan 8.280 nan 0.000 0.525 189 S N 1.364 117.171 115.700 0.178 0.000 2.600 189 S HA 0.050 4.520 4.470 -0.000 0.000 0.265 189 S C 1.319 175.924 174.600 0.008 0.000 1.325 189 S CA -0.391 57.858 58.200 0.081 0.000 1.002 189 S CB 0.922 64.163 63.200 0.068 0.000 0.921 189 S HN 0.825 nan 8.310 nan 0.000 0.554 190 E N 0.556 120.738 120.200 -0.031 0.000 2.097 190 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 190 E C 1.912 178.441 176.600 -0.118 0.000 1.000 190 E CA 1.647 57.965 56.400 -0.135 0.000 0.804 190 E CB -0.212 29.476 29.700 -0.020 0.000 0.740 190 E HN 0.883 nan 8.360 nan 0.000 0.454 191 E N -0.601 119.578 120.200 -0.035 0.000 2.058 191 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 191 E C 1.922 178.501 176.600 -0.035 0.000 0.997 191 E CA 1.844 58.227 56.400 -0.028 0.000 0.801 191 E CB -0.005 29.692 29.700 -0.006 0.000 0.746 191 E HN 0.210 nan 8.360 nan 0.000 0.450 192 T N 1.529 116.093 114.554 0.017 0.000 2.708 192 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 192 T C 1.825 176.542 174.700 0.028 0.000 1.037 192 T CA 1.193 63.352 62.100 0.098 0.000 1.146 192 T CB -0.084 68.809 68.868 0.041 0.000 0.865 192 T HN 0.170 nan 8.240 nan 0.000 0.435 193 I N 1.270 121.790 120.570 -0.084 0.000 2.226 193 I HA -0.099 4.071 4.170 -0.000 0.000 0.245 193 I C 2.243 178.269 176.117 -0.151 0.000 1.100 193 I CA 1.480 62.684 61.300 -0.161 0.000 1.374 193 I CB -0.899 36.898 38.000 -0.337 0.000 1.057 193 I HN 0.298 nan 8.210 nan 0.000 0.413 194 K N 0.894 121.205 120.400 -0.148 0.000 2.025 194 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 194 K C 2.123 178.655 176.600 -0.113 0.000 1.049 194 K CA 1.199 57.462 56.287 -0.040 0.000 0.933 194 K CB -0.086 32.421 32.500 0.011 0.000 0.714 194 K HN 0.253 nan 8.250 nan 0.000 0.438 195 K N 0.685 120.941 120.400 -0.241 0.000 2.057 195 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 195 K C 2.129 178.426 176.600 -0.504 0.000 1.049 195 K CA 1.013 56.989 56.287 -0.519 0.000 0.931 195 K CB -0.214 31.662 32.500 -1.040 0.000 0.714 195 K HN 0.019 nan 8.250 nan 0.000 0.440 196 L N 1.282 122.353 121.223 -0.254 0.000 2.012 196 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 196 L C 2.051 178.820 176.870 -0.168 0.000 1.073 196 L CA 1.821 56.640 54.840 -0.034 0.000 0.748 196 L CB -0.501 41.574 42.059 0.027 0.000 0.891 196 L HN 0.002 nan 8.230 nan 0.000 0.431 197 S N -0.270 115.344 115.700 -0.143 0.000 2.368 197 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 197 S C 1.584 176.197 174.600 0.022 0.000 1.030 197 S CA 1.355 59.506 58.200 -0.081 0.000 0.999 197 S CB -0.560 62.737 63.200 0.161 0.000 0.844 197 S HN 0.548 nan 8.310 nan 0.000 0.459 198 D N 1.244 121.630 120.400 -0.023 0.000 2.117 198 D HA -0.052 4.588 4.640 -0.000 0.000 0.197 198 D C 1.922 178.197 176.300 -0.042 0.000 0.987 198 D CA 0.550 54.537 54.000 -0.021 0.000 0.829 198 D CB -0.495 40.264 40.800 -0.069 0.000 0.961 198 D HN 0.215 nan 8.370 nan 0.000 0.460 199 L N 0.748 121.911 121.223 -0.099 0.000 1.994 199 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 199 L C 2.189 179.035 176.870 -0.039 0.000 1.071 199 L CA 1.486 56.281 54.840 -0.074 0.000 0.745 199 L CB -0.616 41.400 42.059 -0.072 0.000 0.892 199 L HN 0.003 nan 8.230 nan 0.000 0.431 200 L N -0.700 120.478 121.223 -0.074 0.000 2.093 200 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 200 L C 2.584 179.518 176.870 0.107 0.000 1.085 200 L CA 1.575 56.380 54.840 -0.059 0.000 0.755 200 L CB -0.729 41.143 42.059 -0.311 0.000 0.904 200 L HN 0.472 nan 8.230 nan 0.000 0.435 201 E N 1.053 121.384 120.200 0.218 0.000 2.058 201 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 201 E C 2.241 178.883 176.600 0.071 0.000 0.997 201 E CA 1.572 58.093 56.400 0.202 0.000 0.801 201 E CB 0.062 29.873 29.700 0.185 0.000 0.746 201 E HN 0.337 nan 8.360 nan 0.000 0.450 202 K N 0.375 120.798 120.400 0.039 0.000 2.002 202 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 202 K C 2.053 178.655 176.600 0.002 0.000 1.048 202 K CA 1.384 57.676 56.287 0.009 0.000 0.930 202 K CB 0.042 32.538 32.500 -0.007 0.000 0.714 202 K HN -0.070 nan 8.250 nan 0.000 0.438 203 K N 0.683 121.084 120.400 0.002 0.000 2.148 203 K HA -0.021 4.299 4.320 -0.000 0.000 0.204 203 K C 2.214 178.808 176.600 -0.009 0.000 1.050 203 K CA 1.015 57.297 56.287 -0.007 0.000 0.942 203 K CB -0.203 32.290 32.500 -0.011 0.000 0.724 203 K HN 0.127 nan 8.250 nan 0.000 0.446 204 S N 1.389 117.092 115.700 0.005 0.000 2.368 204 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 204 S C 1.865 176.451 174.600 -0.023 0.000 1.030 204 S CA 1.272 59.465 58.200 -0.011 0.000 0.999 204 S CB -0.027 63.173 63.200 0.001 0.000 0.844 204 S HN 0.334 nan 8.310 nan 0.000 0.459 205 K N 1.012 121.404 120.400 -0.014 0.000 2.026 205 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 205 K C 2.208 178.796 176.600 -0.020 0.000 1.048 205 K CA 1.291 57.568 56.287 -0.017 0.000 0.929 205 K CB -0.165 32.329 32.500 -0.010 0.000 0.713 205 K HN 0.408 nan 8.250 nan 0.000 0.439 206 E N 0.877 121.065 120.200 -0.020 0.000 2.058 206 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 206 E C 2.003 178.584 176.600 -0.032 0.000 0.997 206 E CA 1.538 57.924 56.400 -0.024 0.000 0.801 206 E CB -0.253 29.433 29.700 -0.023 0.000 0.746 206 E HN 0.481 nan 8.360 nan 0.000 0.450 207 I N -2.811 117.736 120.570 -0.039 0.000 3.428 207 I HA 0.239 4.409 4.170 -0.000 0.000 0.286 207 I C 1.219 177.306 176.117 -0.051 0.000 1.287 207 I CA 0.627 61.896 61.300 -0.052 0.000 1.396 207 I CB -0.139 37.822 38.000 -0.064 0.000 1.062 207 I HN 0.128 nan 8.210 nan 0.000 0.471 208 G N 2.003 110.779 108.800 -0.041 0.000 2.198 208 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 208 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 208 G C 0.134 175.005 174.900 -0.048 0.000 1.025 208 G CA 0.559 45.636 45.100 -0.038 0.000 0.769 208 G HN 0.725 nan 8.290 nan 0.000 0.507 209 R N -0.566 119.897 120.500 -0.061 0.000 2.561 209 R HA 0.475 4.815 4.340 -0.000 0.000 0.266 209 R C -3.017 173.219 176.300 -0.107 0.000 1.091 209 R CA -1.798 54.250 56.100 -0.086 0.000 0.927 209 R CB 1.815 32.070 30.300 -0.074 0.000 1.240 209 R HN -0.002 nan 8.270 nan 0.000 0.449 210 P HA 0.110 nan 4.420 nan 0.000 0.267 210 P C -0.759 176.436 177.300 -0.174 0.000 1.205 210 P CA 0.213 63.157 63.100 -0.260 0.000 0.765 210 P CB 0.450 31.838 31.700 -0.520 0.000 0.828 211 I N 4.241 124.753 120.570 -0.096 0.000 2.307 211 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 211 I C 0.270 176.424 176.117 0.061 0.000 1.021 211 I CA -0.652 60.664 61.300 0.026 0.000 1.224 211 I CB 0.228 38.247 38.000 0.031 0.000 1.376 211 I HN 0.190 nan 8.210 nan 0.000 0.470 212 F N 6.163 126.229 119.950 0.192 0.000 2.410 212 F HA 0.328 4.854 4.527 -0.000 0.000 0.334 212 F C 0.658 176.592 175.800 0.223 0.000 1.134 212 F CA -0.065 58.094 58.000 0.265 0.000 1.227 212 F CB 0.630 39.762 39.000 0.219 0.000 1.194 212 F HN 0.241 nan 8.300 nan 0.000 0.571 213 I N 3.795 124.614 120.570 0.415 0.000 2.331 213 I HA 0.222 4.391 4.170 -0.000 0.000 0.292 213 I C -0.763 175.503 176.117 0.248 0.000 0.998 213 I CA -0.470 60.965 61.300 0.226 0.000 1.267 213 I CB 1.015 39.102 38.000 0.145 0.000 1.386 213 I HN 0.298 nan 8.210 nan 0.000 0.476 214 I N 6.866 127.533 120.570 0.161 0.000 2.330 214 I HA 0.315 4.485 4.170 -0.000 0.000 0.286 214 I C 0.405 176.531 176.117 0.016 0.000 1.025 214 I CA 0.049 61.379 61.300 0.051 0.000 1.197 214 I CB 1.361 39.335 38.000 -0.044 0.000 1.358 214 I HN 0.526 nan 8.210 nan 0.000 0.467 215 A N 4.169 126.993 122.820 0.007 0.000 2.316 215 A HA 0.384 4.704 4.320 -0.000 0.000 0.311 215 A C -0.255 177.315 177.584 -0.024 0.000 1.339 215 A CA -0.406 51.628 52.037 -0.005 0.000 0.960 215 A CB -0.012 18.965 19.000 -0.039 0.000 1.152 215 A HN 0.603 nan 8.150 nan 0.000 0.547 216 D N 2.678 123.082 120.400 0.006 0.000 2.441 216 D HA 0.187 4.826 4.640 -0.000 0.000 0.221 216 D C 0.309 176.610 176.300 0.002 0.000 1.156 216 D CA 0.156 54.169 54.000 0.021 0.000 0.896 216 D CB 0.409 41.302 40.800 0.154 0.000 1.028 216 D HN 0.596 nan 8.370 nan 0.000 0.509 217 E N 3.679 123.855 120.200 -0.039 0.000 2.499 217 E HA 0.092 4.442 4.350 -0.000 0.000 0.207 217 E C -1.508 175.044 176.600 -0.080 0.000 1.034 217 E CA -0.954 55.445 56.400 -0.002 0.000 1.098 217 E CB 0.655 30.401 29.700 0.076 0.000 1.148 217 E HN 0.484 nan 8.360 nan 0.000 0.447 218 P HA -0.151 nan 4.420 nan 0.000 0.223 218 P C 0.504 177.426 177.300 -0.630 0.000 1.151 218 P CA 1.033 63.730 63.100 -0.672 0.000 0.787 218 P CB -0.014 31.211 31.700 -0.791 0.000 0.788 219 Y N -0.369 119.802 120.300 -0.216 0.000 2.461 219 Y HA 0.238 4.787 4.550 -0.000 0.000 0.277 219 Y C 2.655 178.484 175.900 -0.118 0.000 1.182 219 Y CA -0.346 57.617 58.100 -0.228 0.000 1.276 219 Y CB -0.792 37.476 38.460 -0.321 0.000 1.087 219 Y HN -0.157 nan 8.280 nan 0.000 0.519 220 R N 1.263 121.815 120.500 0.088 0.000 2.134 220 R HA -0.274 4.066 4.340 -0.000 0.000 0.248 220 R C 1.011 177.380 176.300 0.116 0.000 1.143 220 R CA 2.498 58.677 56.100 0.132 0.000 0.957 220 R CB 0.021 30.456 30.300 0.225 0.000 0.867 220 R HN 0.255 nan 8.270 nan 0.000 0.441 221 E N -0.115 120.166 120.200 0.134 0.000 2.442 221 E HA 0.101 4.451 4.350 -0.000 0.000 0.195 221 E C 0.125 176.756 176.600 0.051 0.000 1.030 221 E CA 0.332 56.803 56.400 0.119 0.000 0.869 221 E CB 0.370 30.170 29.700 0.168 0.000 0.857 221 E HN 0.401 nan 8.360 nan 0.000 0.505 222 I N 1.763 122.335 120.570 0.002 0.000 2.213 222 I HA 0.137 4.307 4.170 -0.000 0.000 0.295 222 I C -0.407 175.472 176.117 -0.396 0.000 1.172 222 I CA -0.347 60.893 61.300 -0.101 0.000 1.443 222 I CB -0.013 37.962 38.000 -0.042 0.000 1.491 222 I HN -0.118 nan 8.210 nan 0.000 0.652 223 V N 6.022 125.659 119.914 -0.462 0.000 2.971 223 V HA 0.543 4.663 4.120 -0.000 0.000 0.309 223 V C -1.433 174.357 176.094 -0.505 0.000 1.130 223 V CA -0.387 61.588 62.300 -0.542 0.000 0.964 223 V CB 2.727 34.438 31.823 -0.187 0.000 1.029 223 V HN 0.360 nan 8.190 nan 0.000 0.427 224 Y N 2.228 122.553 120.300 0.042 0.000 2.598 224 Y HA 0.595 5.145 4.550 -0.000 0.000 0.340 224 Y C 0.620 176.530 175.900 0.017 0.000 1.038 224 Y CA -1.097 57.024 58.100 0.035 0.000 1.100 224 Y CB 1.076 39.546 38.460 0.017 0.000 1.281 224 Y HN 0.720 nan 8.280 nan 0.000 0.488 225 D N 0.395 120.912 120.400 0.195 0.000 2.837 225 D HA -0.169 4.471 4.640 -0.000 0.000 0.230 225 D C 1.203 177.549 176.300 0.076 0.000 1.152 225 D CA 1.723 55.785 54.000 0.103 0.000 0.736 225 D CB -1.366 39.477 40.800 0.072 0.000 1.084 225 D HN 1.167 nan 8.370 nan 0.000 0.429 226 G N -0.785 108.062 108.800 0.078 0.000 2.168 226 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.257 226 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.257 226 G C 0.426 175.360 174.900 0.057 0.000 0.997 226 G CA 0.267 45.404 45.100 0.062 0.000 0.708 226 G HN 0.525 nan 8.290 nan 0.000 0.520 227 I N 0.336 120.938 120.570 0.054 0.000 2.648 227 I HA 0.186 4.356 4.170 -0.000 0.000 0.284 227 I C 0.887 177.035 176.117 0.052 0.000 1.153 227 I CA 0.074 61.403 61.300 0.048 0.000 1.426 227 I CB 1.126 39.148 38.000 0.037 0.000 1.381 227 I HN 0.186 nan 8.210 nan 0.000 0.571 228 K N 5.117 125.556 120.400 0.064 0.000 2.183 228 K HA 0.414 4.734 4.320 -0.000 0.000 0.274 228 K C -1.064 175.589 176.600 0.087 0.000 1.009 228 K CA -0.511 55.827 56.287 0.086 0.000 0.888 228 K CB 1.152 33.711 32.500 0.099 0.000 1.078 228 K HN 0.369 nan 8.250 nan 0.000 0.459 229 V N 7.203 127.183 119.914 0.109 0.000 2.320 229 V HA 0.223 4.343 4.120 -0.000 0.000 0.265 229 V C -2.128 174.058 176.094 0.154 0.000 1.048 229 V CA -1.870 60.492 62.300 0.104 0.000 0.865 229 V CB 0.526 32.410 31.823 0.102 0.000 1.043 229 V HN 0.821 nan 8.190 nan 0.000 0.474 230 P HA 0.089 nan 4.420 nan 0.000 0.268 230 P C -0.553 176.869 177.300 0.204 0.000 1.205 230 P CA -0.175 63.033 63.100 0.180 0.000 0.771 230 P CB 0.306 31.979 31.700 -0.044 0.000 0.858 231 F N 3.709 123.764 119.950 0.174 0.000 2.434 231 F HA 0.033 4.560 4.527 -0.000 0.000 0.358 231 F C 1.329 177.273 175.800 0.241 0.000 1.136 231 F CA 0.048 58.063 58.000 0.024 0.000 1.157 231 F CB 0.282 39.112 39.000 -0.283 0.000 1.167 231 F HN 0.046 nan 8.300 nan 0.000 0.539 232 V N 3.403 123.259 119.914 -0.097 0.000 2.594 232 V HA -0.310 3.810 4.120 -0.000 0.000 0.253 232 V C 2.375 178.622 176.094 0.255 0.000 1.069 232 V CA 2.341 64.718 62.300 0.127 0.000 1.082 232 V CB -1.332 30.491 31.823 0.000 0.000 0.680 232 V HN 0.909 nan 8.190 nan 0.000 0.469 233 T N -1.654 113.007 114.554 0.180 0.000 2.881 233 T HA -0.215 4.135 4.350 -0.000 0.000 0.270 233 T C 1.698 176.541 174.700 0.238 0.000 1.068 233 T CA 1.240 63.507 62.100 0.278 0.000 1.131 233 T CB -0.360 68.777 68.868 0.447 0.000 0.871 233 T HN 0.500 nan 8.240 nan 0.000 0.479 234 K N -0.185 120.351 120.400 0.227 0.000 2.288 234 K HA 0.018 4.338 4.320 -0.000 0.000 0.201 234 K C 1.457 177.947 176.600 -0.184 0.000 1.048 234 K CA 1.014 57.288 56.287 -0.022 0.000 0.956 234 K CB -0.121 32.289 32.500 -0.150 0.000 0.746 234 K HN 0.534 nan 8.250 nan 0.000 0.461 235 Y N -1.791 118.592 120.300 0.139 0.000 2.524 235 Y HA 0.090 4.640 4.550 -0.000 0.000 0.270 235 Y C 0.258 176.280 175.900 0.203 0.000 1.094 235 Y CA -0.230 57.953 58.100 0.138 0.000 1.276 235 Y CB 0.487 39.020 38.460 0.121 0.000 1.130 235 Y HN -0.087 nan 8.280 nan 0.000 0.536 236 Y N 0.748 121.157 120.300 0.183 0.000 2.386 236 Y HA 0.287 4.837 4.550 -0.000 0.000 0.334 236 Y C 0.249 176.206 175.900 0.095 0.000 1.002 236 Y CA -1.739 56.427 58.100 0.110 0.000 1.068 236 Y CB 1.185 39.704 38.460 0.099 0.000 1.203 236 Y HN -0.057 nan 8.280 nan 0.000 0.443 237 D N 1.800 121.987 120.400 -0.356 0.000 2.084 237 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 237 D C -0.013 176.173 176.300 -0.189 0.000 0.990 237 D CA 1.597 55.464 54.000 -0.221 0.000 0.826 237 D CB 0.141 40.811 40.800 -0.217 0.000 0.971 237 D HN 0.481 nan 8.370 nan 0.000 0.453 238 N N 1.206 119.606 118.700 -0.500 0.000 3.050 238 N HA 0.057 4.797 4.740 -0.000 0.000 0.289 238 N C -0.778 174.849 175.510 0.195 0.000 1.209 238 N CA 0.372 53.258 53.050 -0.274 0.000 1.154 238 N CB 0.336 38.340 38.487 -0.804 0.000 1.444 238 N HN -0.018 nan 8.380 nan 0.000 0.529 239 T N 1.187 115.941 114.554 0.334 0.000 2.848 239 T HA 0.461 4.811 4.350 -0.000 0.000 0.285 239 T C 0.237 175.128 174.700 0.318 0.000 0.995 239 T CA -0.489 61.839 62.100 0.379 0.000 0.970 239 T CB 1.651 70.696 68.868 0.296 0.000 0.976 239 T HN 0.086 nan 8.240 nan 0.000 0.441 240 L N 3.116 124.496 121.223 0.263 0.000 2.296 240 L HA 0.669 5.009 4.340 -0.000 0.000 0.286 240 L C -0.536 176.368 176.870 0.057 0.000 1.023 240 L CA -1.043 53.872 54.840 0.126 0.000 0.812 240 L CB 1.692 43.767 42.059 0.027 0.000 1.223 240 L HN 0.339 nan 8.230 nan 0.000 0.421 241 V N 1.977 121.917 119.914 0.044 0.000 2.398 241 V HA 0.333 4.453 4.120 -0.000 0.000 0.286 241 V C -0.358 175.751 176.094 0.026 0.000 1.026 241 V CA -0.533 61.775 62.300 0.014 0.000 0.868 241 V CB 1.658 33.484 31.823 0.006 0.000 0.982 241 V HN 0.811 nan 8.190 nan 0.000 0.443 242 C N 5.537 124.808 119.300 -0.049 0.000 2.298 242 C HA 0.697 5.157 4.460 -0.000 0.000 0.323 242 C C -0.439 174.448 174.990 -0.171 0.000 1.284 242 C CA -0.812 58.137 59.018 -0.116 0.000 1.577 242 C CB -0.012 27.645 27.740 -0.139 0.000 2.249 242 C HN 0.844 nan 8.230 nan 0.000 0.497 243 Y N 2.221 122.188 120.300 -0.555 0.000 2.581 243 Y HA 0.789 5.339 4.550 -0.000 0.000 0.345 243 Y C -0.042 175.457 175.900 -0.669 0.000 1.036 243 Y CA -0.174 57.495 58.100 -0.719 0.000 1.042 243 Y CB 1.934 39.692 38.460 -1.170 0.000 1.289 243 Y HN 0.737 nan 8.280 nan 0.000 0.471 244 S N 1.561 116.407 115.700 -1.423 0.000 2.596 244 S HA 0.368 4.838 4.470 -0.000 0.000 0.270 244 S C -1.461 172.399 174.600 -1.234 0.000 1.155 244 S CA -0.732 56.895 58.200 -0.955 0.000 0.827 244 S CB 0.867 63.755 63.200 -0.521 0.000 1.130 244 S HN 0.594 nan 8.310 nan 0.000 0.467 245 Y N 1.137 121.183 120.300 -0.423 0.000 2.495 245 Y HA 0.296 4.846 4.550 -0.000 0.000 0.293 245 Y C 2.225 177.990 175.900 -0.225 0.000 1.186 245 Y CA -0.123 57.831 58.100 -0.242 0.000 1.266 245 Y CB -0.129 38.285 38.460 -0.077 0.000 1.101 245 Y HN 0.673 nan 8.280 nan 0.000 0.517 246 S N 0.041 115.612 115.700 -0.215 0.000 2.382 246 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 246 S C 1.776 176.315 174.600 -0.102 0.000 1.027 246 S CA 1.542 59.645 58.200 -0.161 0.000 0.991 246 S CB 0.016 63.093 63.200 -0.206 0.000 0.823 246 S HN 0.359 nan 8.310 nan 0.000 0.469 247 K N 1.057 121.356 120.400 -0.169 0.000 2.262 247 K HA 0.169 4.489 4.320 -0.000 0.000 0.200 247 K C 2.488 179.129 176.600 0.070 0.000 1.058 247 K CA 0.844 57.112 56.287 -0.032 0.000 0.974 247 K CB -0.370 32.003 32.500 -0.213 0.000 0.910 247 K HN 0.352 nan 8.250 nan 0.000 0.484 248 S N 0.742 116.446 115.700 0.007 0.000 2.368 248 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 248 S C 1.677 176.362 174.600 0.143 0.000 1.030 248 S CA 1.100 59.367 58.200 0.112 0.000 0.999 248 S CB -0.336 62.959 63.200 0.157 0.000 0.844 248 S HN 0.177 nan 8.310 nan 0.000 0.459 249 L N 0.760 122.066 121.223 0.139 0.000 2.693 249 L HA 0.329 4.669 4.340 -0.000 0.000 0.235 249 L C 0.343 177.252 176.870 0.065 0.000 1.127 249 L CA -0.102 54.804 54.840 0.110 0.000 0.914 249 L CB -0.101 42.033 42.059 0.124 0.000 1.193 249 L HN 0.237 nan 8.230 nan 0.000 0.502 250 S N 1.007 116.748 115.700 0.067 0.000 3.682 250 S HA -0.151 4.319 4.470 -0.000 0.000 0.354 250 S C 0.382 174.982 174.600 0.000 0.000 1.034 250 S CA 0.411 58.642 58.200 0.051 0.000 1.084 250 S CB -1.438 61.796 63.200 0.058 0.000 0.903 250 S HN 0.347 nan 8.310 nan 0.000 0.470 251 L N 0.201 121.404 121.223 -0.033 0.000 3.100 251 L HA 0.211 4.551 4.340 -0.000 0.000 0.259 251 L C -1.171 175.620 176.870 -0.132 0.000 1.316 251 L CA -1.483 53.294 54.840 -0.105 0.000 0.992 251 L CB 0.264 42.228 42.059 -0.158 0.000 1.390 251 L HN 0.116 nan 8.230 nan 0.000 0.550 252 P HA -0.127 nan 4.420 nan 0.000 0.218 252 P C 1.501 178.743 177.300 -0.097 0.000 1.149 252 P CA 1.302 64.349 63.100 -0.088 0.000 0.817 252 P CB 0.324 31.998 31.700 -0.043 0.000 0.785 253 G N 0.111 108.854 108.800 -0.095 0.000 2.650 253 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.214 253 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.214 253 G C 1.380 176.194 174.900 -0.142 0.000 1.136 253 G CA 0.184 45.231 45.100 -0.088 0.000 0.789 253 G HN 0.190 nan 8.290 nan 0.000 0.536 254 E N 0.448 120.485 120.200 -0.273 0.000 2.371 254 E HA 0.005 4.355 4.350 -0.000 0.000 0.194 254 E C 0.454 176.815 176.600 -0.399 0.000 1.012 254 E CA 0.027 56.106 56.400 -0.535 0.000 0.860 254 E CB 0.073 29.063 29.700 -1.184 0.000 0.811 254 E HN 0.157 nan 8.360 nan 0.000 0.502 255 R N -0.047 120.307 120.500 -0.244 0.000 2.983 255 R HA -0.192 4.148 4.340 -0.000 0.000 0.272 255 R C -0.499 175.726 176.300 -0.125 0.000 0.926 255 R CA 0.207 56.216 56.100 -0.151 0.000 0.667 255 R CB -2.894 27.347 30.300 -0.098 0.000 1.540 255 R HN 0.181 nan 8.270 nan 0.000 0.467 256 I N -0.759 119.749 120.570 -0.104 0.000 2.548 256 I HA 0.759 4.929 4.170 -0.000 0.000 0.287 256 I C 0.362 176.546 176.117 0.112 0.000 1.103 256 I CA 0.205 61.511 61.300 0.010 0.000 1.049 256 I CB 2.050 40.054 38.000 0.008 0.000 1.232 256 I HN 0.511 nan 8.210 nan 0.000 0.429 257 G N 5.427 114.292 108.800 0.108 0.000 2.664 257 G HA2 0.641 4.601 3.960 -0.000 0.000 0.303 257 G HA3 0.641 4.601 3.960 -0.000 0.000 0.303 257 G C -1.879 173.141 174.900 0.200 0.000 1.243 257 G CA -0.054 45.086 45.100 0.066 0.000 0.826 257 G HN 0.841 nan 8.290 nan 0.000 0.498 258 Y N -2.726 117.640 120.300 0.110 0.000 2.713 258 Y HA 0.746 5.296 4.550 -0.000 0.000 0.335 258 Y C -1.406 174.543 175.900 0.082 0.000 1.222 258 Y CA -1.603 56.568 58.100 0.118 0.000 1.061 258 Y CB 1.145 39.695 38.460 0.150 0.000 1.314 258 Y HN 0.549 nan 8.280 nan 0.000 0.453 259 V N 2.794 122.942 119.914 0.391 0.000 2.448 259 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 259 V C -1.073 175.195 176.094 0.289 0.000 1.025 259 V CA -0.607 61.835 62.300 0.237 0.000 0.859 259 V CB 1.451 33.310 31.823 0.060 0.000 0.988 259 V HN 0.731 nan 8.190 nan 0.000 0.431 260 L N 6.956 128.322 121.223 0.238 0.000 2.287 260 L HA 0.641 4.981 4.340 -0.000 0.000 0.287 260 L C -0.426 176.479 176.870 0.058 0.000 1.022 260 L CA 0.085 54.964 54.840 0.064 0.000 0.814 260 L CB 1.620 43.670 42.059 -0.016 0.000 1.217 260 L HN 0.434 nan 8.230 nan 0.000 0.420 261 V N 7.844 127.814 119.914 0.094 0.000 2.275 261 V HA 0.406 4.526 4.120 -0.000 0.000 0.272 261 V C -2.066 174.122 176.094 0.156 0.000 1.028 261 V CA -1.510 60.888 62.300 0.163 0.000 0.810 261 V CB 0.819 32.810 31.823 0.280 0.000 1.043 261 V HN 0.706 nan 8.190 nan 0.000 0.453 262 P HA 0.134 nan 4.420 nan 0.000 0.270 262 P C 0.345 177.760 177.300 0.191 0.000 1.223 262 P CA -0.063 63.212 63.100 0.292 0.000 0.785 262 P CB 0.886 32.790 31.700 0.339 0.000 0.923 263 D N 0.686 121.189 120.400 0.171 0.000 2.219 263 D HA -0.116 4.524 4.640 -0.000 0.000 0.205 263 D C 1.110 177.463 176.300 0.089 0.000 0.970 263 D CA 1.325 55.390 54.000 0.108 0.000 0.851 263 D CB -0.213 40.656 40.800 0.115 0.000 0.943 263 D HN 0.444 nan 8.370 nan 0.000 0.488 264 E N 0.072 120.338 120.200 0.110 0.000 2.511 264 E HA 0.004 4.354 4.350 -0.000 0.000 0.196 264 E C 0.564 177.196 176.600 0.053 0.000 1.066 264 E CA -0.137 56.306 56.400 0.072 0.000 0.871 264 E CB -0.003 29.739 29.700 0.071 0.000 0.863 264 E HN 0.215 nan 8.360 nan 0.000 0.520 265 V N -0.218 119.753 119.914 0.096 0.000 3.139 265 V HA -0.105 4.015 4.120 -0.000 0.000 0.307 265 V C 1.478 177.616 176.094 0.072 0.000 1.095 265 V CA -0.419 61.972 62.300 0.151 0.000 1.160 265 V CB 0.142 32.151 31.823 0.309 0.000 1.003 265 V HN 0.340 nan 8.190 nan 0.000 0.489 266 Y N -0.006 120.318 120.300 0.040 0.000 2.132 266 Y HA -0.117 4.433 4.550 -0.000 0.000 0.280 266 Y C 0.994 176.931 175.900 0.061 0.000 1.193 266 Y CA 1.643 59.760 58.100 0.029 0.000 1.157 266 Y CB -0.440 38.036 38.460 0.027 0.000 0.966 266 Y HN 0.770 nan 8.280 nan 0.000 0.511 267 D N -0.077 119.708 120.400 -1.024 0.000 2.351 267 D HA 0.077 4.717 4.640 -0.000 0.000 0.235 267 D C 0.573 176.592 176.300 -0.469 0.000 1.331 267 D CA -0.351 53.239 54.000 -0.684 0.000 0.959 267 D CB 0.732 41.118 40.800 -0.691 0.000 1.432 267 D HN 0.143 nan 8.370 nan 0.000 0.544 268 K N 2.034 122.317 120.400 -0.195 0.000 2.032 268 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 268 K C 1.553 178.146 176.600 -0.012 0.000 1.048 268 K CA 1.422 57.677 56.287 -0.053 0.000 0.927 268 K CB -0.094 32.399 32.500 -0.012 0.000 0.712 268 K HN 0.408 nan 8.250 nan 0.000 0.441 269 A N 1.377 124.174 122.820 -0.039 0.000 1.883 269 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 269 A C 2.134 179.745 177.584 0.044 0.000 1.186 269 A CA 2.099 54.140 52.037 0.007 0.000 0.624 269 A CB -0.593 18.399 19.000 -0.012 0.000 0.822 269 A HN 0.638 nan 8.150 nan 0.000 0.444 270 E N -0.861 119.330 120.200 -0.015 0.000 2.047 270 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 270 E C 1.916 178.554 176.600 0.062 0.000 0.987 270 E CA 1.259 57.672 56.400 0.022 0.000 0.799 270 E CB -0.188 29.519 29.700 0.011 0.000 0.752 270 E HN 0.419 nan 8.360 nan 0.000 0.449 271 L N 0.231 121.481 121.223 0.045 0.000 2.093 271 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 271 L C 2.134 179.042 176.870 0.062 0.000 1.085 271 L CA 1.695 56.590 54.840 0.091 0.000 0.755 271 L CB -0.808 41.339 42.059 0.146 0.000 0.904 271 L HN 0.256 nan 8.230 nan 0.000 0.435 272 Y N -0.070 120.216 120.300 -0.023 0.000 2.224 272 Y HA -0.183 4.367 4.550 -0.000 0.000 0.289 272 Y C 2.381 178.266 175.900 -0.026 0.000 1.146 272 Y CA 1.651 59.738 58.100 -0.020 0.000 1.182 272 Y CB -0.308 38.159 38.460 0.011 0.000 0.983 272 Y HN 0.266 nan 8.280 nan 0.000 0.524 273 A N 0.266 123.164 122.820 0.130 0.000 1.877 273 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 273 A C 2.397 179.955 177.584 -0.044 0.000 1.186 273 A CA 1.921 53.992 52.037 0.055 0.000 0.620 273 A CB -1.468 17.576 19.000 0.073 0.000 0.822 273 A HN 0.551 nan 8.150 nan 0.000 0.443 274 A N -0.676 122.117 122.820 -0.044 0.000 1.933 274 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 274 A C 2.225 179.703 177.584 -0.176 0.000 1.175 274 A CA 1.668 53.660 52.037 -0.075 0.000 0.628 274 A CB -0.844 18.136 19.000 -0.033 0.000 0.814 274 A HN 0.358 nan 8.150 nan 0.000 0.444 275 V N -0.603 119.149 119.914 -0.269 0.000 2.237 275 V HA -0.351 3.769 4.120 -0.000 0.000 0.245 275 V C 2.689 178.409 176.094 -0.623 0.000 1.046 275 V CA 2.183 64.203 62.300 -0.467 0.000 1.007 275 V CB -1.212 30.280 31.823 -0.553 0.000 0.638 275 V HN 0.716 nan 8.190 nan 0.000 0.445 276 C N 0.803 119.759 119.300 -0.572 0.000 2.398 276 C HA -0.143 4.317 4.460 -0.000 0.000 0.276 276 C C 2.936 177.841 174.990 -0.142 0.000 1.222 276 C CA 0.939 59.777 59.018 -0.300 0.000 1.746 276 C CB -1.807 25.894 27.740 -0.065 0.000 2.039 276 C HN 0.718 nan 8.230 nan 0.000 0.470 277 G N 0.165 108.890 108.800 -0.124 0.000 2.418 277 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.217 277 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.217 277 G C 1.865 176.702 174.900 -0.105 0.000 1.158 277 G CA 1.087 46.139 45.100 -0.080 0.000 0.771 277 G HN 0.645 nan 8.290 nan 0.000 0.545 278 A N 0.901 123.630 122.820 -0.152 0.000 1.902 278 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 278 A C 2.716 180.189 177.584 -0.185 0.000 1.181 278 A CA 2.071 54.012 52.037 -0.159 0.000 0.623 278 A CB -1.095 17.802 19.000 -0.172 0.000 0.818 278 A HN 0.517 nan 8.150 nan 0.000 0.443 279 G N -0.581 108.126 108.800 -0.156 0.000 2.446 279 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 279 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 279 G C 1.755 176.625 174.900 -0.050 0.000 1.168 279 G CA 1.117 46.235 45.100 0.030 0.000 0.771 279 G HN 0.559 nan 8.290 nan 0.000 0.551 280 R N 0.516 121.006 120.500 -0.016 0.000 2.083 280 R HA -0.030 4.310 4.340 -0.000 0.000 0.237 280 R C 2.877 179.118 176.300 -0.098 0.000 1.137 280 R CA 1.571 57.656 56.100 -0.026 0.000 0.951 280 R CB -0.432 29.863 30.300 -0.009 0.000 0.851 280 R HN 0.294 nan 8.270 nan 0.000 0.434 281 A N 0.626 123.371 122.820 -0.124 0.000 2.019 281 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 281 A C 1.988 179.457 177.584 -0.192 0.000 1.164 281 A CA 1.085 53.045 52.037 -0.128 0.000 0.644 281 A CB -0.326 18.610 19.000 -0.106 0.000 0.805 281 A HN 0.363 nan 8.150 nan 0.000 0.449 282 L N -1.208 119.804 121.223 -0.351 0.000 2.599 282 L HA 0.201 4.540 4.340 -0.000 0.000 0.230 282 L C 1.572 178.137 176.870 -0.508 0.000 1.141 282 L CA 0.525 55.047 54.840 -0.531 0.000 0.877 282 L CB -0.118 41.365 42.059 -0.960 0.000 1.009 282 L HN 0.568 nan 8.230 nan 0.000 0.447 283 G N -1.397 107.227 108.800 -0.294 0.000 2.132 283 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.234 283 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.234 283 G C -0.196 174.741 174.900 0.062 0.000 0.989 283 G CA -0.476 44.569 45.100 -0.091 0.000 0.676 283 G HN 0.166 nan 8.290 nan 0.000 0.522 284 Y N -0.615 119.707 120.300 0.037 0.000 2.316 284 Y HA 0.570 5.119 4.550 -0.000 0.000 0.331 284 Y C 1.337 177.269 175.900 0.052 0.000 1.083 284 Y CA -0.835 57.298 58.100 0.055 0.000 1.206 284 Y CB 1.507 40.015 38.460 0.081 0.000 1.195 284 Y HN -0.057 nan 8.280 nan 0.000 0.497 285 V N 1.085 121.125 119.914 0.210 0.000 2.806 285 V HA 0.089 4.209 4.120 -0.000 0.000 0.239 285 V C 0.359 176.508 176.094 0.091 0.000 1.113 285 V CA 0.818 63.183 62.300 0.109 0.000 1.137 285 V CB 0.314 32.188 31.823 0.085 0.000 0.865 285 V HN 0.970 nan 8.190 nan 0.000 0.482 286 C N -1.184 118.178 119.300 0.105 0.000 3.292 286 C HA 0.837 5.297 4.460 -0.000 0.000 0.338 286 C C -0.004 174.999 174.990 0.022 0.000 1.323 286 C CA -1.022 58.018 59.018 0.038 0.000 1.232 286 C CB 0.748 28.526 27.740 0.063 0.000 1.517 286 C HN 0.568 nan 8.230 nan 0.000 0.470 287 A N 1.333 124.137 122.820 -0.027 0.000 2.425 287 A HA 0.667 4.987 4.320 -0.000 0.000 0.242 287 A C -2.457 175.151 177.584 0.040 0.000 1.077 287 A CA -0.643 51.388 52.037 -0.009 0.000 0.781 287 A CB -0.759 18.235 19.000 -0.011 0.000 1.020 287 A HN 0.791 nan 8.150 nan 0.000 0.494 288 P HA 0.035 nan 4.420 nan 0.000 0.262 288 P C 0.849 178.176 177.300 0.046 0.000 1.199 288 P CA 0.442 63.614 63.100 0.120 0.000 0.763 288 P CB 0.855 32.741 31.700 0.309 0.000 0.790 289 S N 3.649 119.332 115.700 -0.028 0.000 2.370 289 S HA -0.186 4.284 4.470 -0.000 0.000 0.226 289 S C 1.622 176.093 174.600 -0.214 0.000 1.033 289 S CA 1.328 59.468 58.200 -0.100 0.000 1.011 289 S CB -0.764 62.376 63.200 -0.100 0.000 0.852 289 S HN 0.415 nan 8.310 nan 0.000 0.457 290 L N 0.673 121.709 121.223 -0.310 0.000 2.012 290 L HA 0.002 4.342 4.340 -0.000 0.000 0.210 290 L C 1.818 178.396 176.870 -0.488 0.000 1.073 290 L CA 2.060 56.601 54.840 -0.497 0.000 0.748 290 L CB -1.027 40.638 42.059 -0.657 0.000 0.891 290 L HN 0.361 nan 8.230 nan 0.000 0.431 291 F N -0.371 119.514 119.950 -0.108 0.000 2.206 291 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 291 F C 2.582 178.299 175.800 -0.139 0.000 1.090 291 F CA 1.110 59.040 58.000 -0.116 0.000 1.323 291 F CB -0.969 37.978 39.000 -0.088 0.000 1.028 291 F HN 0.171 nan 8.300 nan 0.000 0.492 292 Q N 0.672 120.480 119.800 0.014 0.000 2.061 292 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 292 Q C 0.934 176.881 176.000 -0.087 0.000 0.984 292 Q CA 1.191 56.974 55.803 -0.034 0.000 0.846 292 Q CB -0.236 28.480 28.738 -0.037 0.000 0.902 292 Q HN 0.384 nan 8.270 nan 0.000 0.421 296 V N 1.419 121.281 119.914 -0.087 0.000 2.380 296 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 296 V C 1.901 177.969 176.094 -0.042 0.000 1.063 296 V CA 2.134 64.405 62.300 -0.047 0.000 1.055 296 V CB -0.661 31.146 31.823 -0.027 0.000 0.657 296 V HN 0.321 nan 8.190 nan 0.000 0.455 297 K N -1.358 119.011 120.400 -0.051 0.000 2.374 297 K HA 0.160 4.480 4.320 -0.000 0.000 0.196 297 K C 0.874 177.444 176.600 -0.050 0.000 1.023 297 K CA 0.246 56.511 56.287 -0.038 0.000 1.103 297 K CB 0.207 32.691 32.500 -0.026 0.000 0.848 297 K HN 0.435 nan 8.250 nan 0.000 0.528 298 C N 1.866 121.115 119.300 -0.085 0.000 2.976 298 C HA 0.213 4.673 4.460 -0.000 0.000 0.274 298 C C 0.151 175.056 174.990 -0.142 0.000 1.487 298 C CA -0.649 58.312 59.018 -0.095 0.000 1.789 298 C CB -0.491 27.184 27.740 -0.108 0.000 2.771 298 C HN 0.306 nan 8.230 nan 0.000 0.551 299 Q N 0.716 120.404 119.800 -0.188 0.000 2.286 299 Q HA 0.390 4.730 4.340 -0.000 0.000 0.267 299 Q C 1.251 176.962 176.000 -0.483 0.000 1.028 299 Q CA 1.238 56.775 55.803 -0.443 0.000 0.901 299 Q CB 0.739 29.294 28.738 -0.305 0.000 1.183 299 Q HN 0.732 nan 8.270 nan 0.000 0.392 300 G N 1.997 110.338 108.800 -0.765 0.000 2.268 300 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.240 300 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.240 300 G C 0.379 175.269 174.900 -0.017 0.000 1.010 300 G CA -0.032 44.960 45.100 -0.181 0.000 0.618 300 G HN 0.893 nan 8.290 nan 0.000 0.516 301 A N 0.752 123.547 122.820 -0.040 0.000 2.477 301 A HA 0.695 5.015 4.320 -0.000 0.000 0.246 301 A C 0.762 178.383 177.584 0.063 0.000 1.078 301 A CA 1.659 53.708 52.037 0.020 0.000 0.770 301 A CB 0.224 19.227 19.000 0.004 0.000 1.011 301 A HN 1.965 nan 8.150 nan 0.000 0.494 302 T N -0.319 114.280 114.554 0.075 0.000 2.864 302 T HA 0.706 5.056 4.350 -0.000 0.000 0.299 302 T C 0.363 175.107 174.700 0.074 0.000 1.166 302 T CA -0.125 62.033 62.100 0.097 0.000 1.007 302 T CB 1.163 70.103 68.868 0.120 0.000 1.219 302 T HN 1.324 nan 8.240 nan 0.000 0.506 303 G N -0.268 108.578 108.800 0.076 0.000 2.611 303 G HA2 0.350 4.310 3.960 -0.000 0.000 0.273 303 G HA3 0.350 4.310 3.960 -0.000 0.000 0.273 303 G C -0.342 174.573 174.900 0.024 0.000 1.305 303 G CA -0.484 44.638 45.100 0.037 0.000 1.010 303 G HN 0.847 nan 8.290 nan 0.000 0.509 304 D N 0.325 120.710 120.400 -0.026 0.000 2.489 304 D HA 0.019 4.658 4.640 -0.000 0.000 0.237 304 D C 1.763 178.032 176.300 -0.050 0.000 1.212 304 D CA -0.478 53.504 54.000 -0.030 0.000 1.058 304 D CB -0.196 40.574 40.800 -0.051 0.000 1.098 304 D HN 0.068 nan 8.370 nan 0.000 0.509 305 I N 2.310 122.917 120.570 0.060 0.000 2.454 305 I HA -0.212 3.958 4.170 -0.000 0.000 0.254 305 I C 2.049 178.307 176.117 0.235 0.000 1.156 305 I CA 0.677 62.093 61.300 0.194 0.000 1.433 305 I CB -0.854 37.291 38.000 0.242 0.000 1.082 305 I HN 0.533 nan 8.210 nan 0.000 0.432 306 N N 1.322 120.103 118.700 0.136 0.000 2.381 306 N HA -0.104 4.636 4.740 -0.000 0.000 0.182 306 N C 1.821 177.369 175.510 0.062 0.000 1.025 306 N CA 1.060 54.179 53.050 0.116 0.000 0.888 306 N CB 0.397 38.927 38.487 0.073 0.000 0.965 306 N HN 0.339 nan 8.380 nan 0.000 0.438 307 A N 0.174 122.991 122.820 -0.005 0.000 1.933 307 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 307 A C 1.628 179.241 177.584 0.048 0.000 1.175 307 A CA 0.991 52.998 52.037 -0.050 0.000 0.628 307 A CB -0.724 18.170 19.000 -0.176 0.000 0.814 307 A HN 0.341 nan 8.150 nan 0.000 0.444 308 Y N -0.026 120.369 120.300 0.159 0.000 2.263 308 Y HA -0.091 4.459 4.550 -0.000 0.000 0.292 308 Y C 2.334 178.292 175.900 0.097 0.000 1.130 308 Y CA 1.192 59.441 58.100 0.247 0.000 1.179 308 Y CB -0.414 38.300 38.460 0.422 0.000 0.998 308 Y HN 0.306 nan 8.280 nan 0.000 0.532 309 K N 0.826 121.277 120.400 0.086 0.000 2.026 309 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 309 K C 1.762 178.219 176.600 -0.239 0.000 1.048 309 K CA 1.810 57.861 56.287 -0.392 0.000 0.929 309 K CB -0.130 32.252 32.500 -0.198 0.000 0.713 309 K HN 0.393 nan 8.250 nan 0.000 0.439 310 E N 0.286 120.437 120.200 -0.082 0.000 2.085 310 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 310 E C 1.879 178.433 176.600 -0.077 0.000 0.994 310 E CA 1.270 57.631 56.400 -0.065 0.000 0.801 310 E CB -0.088 29.601 29.700 -0.018 0.000 0.743 310 E HN 0.338 nan 8.360 nan 0.000 0.453 311 N N 0.651 119.335 118.700 -0.026 0.000 2.120 311 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 311 N C 1.650 176.973 175.510 -0.312 0.000 1.024 311 N CA 0.795 53.831 53.050 -0.024 0.000 0.852 311 N CB -0.308 38.305 38.487 0.210 0.000 1.003 311 N HN 0.117 nan 8.380 nan 0.000 0.424 312 R N 0.953 121.087 120.500 -0.610 0.000 2.080 312 R HA -0.137 4.203 4.340 -0.000 0.000 0.236 312 R C 0.850 176.865 176.300 -0.475 0.000 1.137 312 R CA 1.781 57.297 56.100 -0.973 0.000 0.943 312 R CB -0.144 29.627 30.300 -0.882 0.000 0.846 312 R HN 0.150 nan 8.270 nan 0.000 0.431 313 D N 0.621 120.829 120.400 -0.319 0.000 2.144 313 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 313 D C 1.866 178.108 176.300 -0.096 0.000 0.984 313 D CA 0.819 54.722 54.000 -0.161 0.000 0.834 313 D CB -0.249 40.471 40.800 -0.133 0.000 0.955 313 D HN 0.175 nan 8.370 nan 0.000 0.465 314 L N 0.342 121.496 121.223 -0.114 0.000 2.005 314 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 314 L C 2.153 178.961 176.870 -0.104 0.000 1.072 314 L CA 1.220 56.014 54.840 -0.077 0.000 0.744 314 L CB -0.637 41.397 42.059 -0.042 0.000 0.895 314 L HN -0.007 nan 8.230 nan 0.000 0.433 315 L N -1.643 119.491 121.223 -0.148 0.000 2.046 315 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 315 L C 2.361 179.097 176.870 -0.224 0.000 1.077 315 L CA 1.848 56.565 54.840 -0.206 0.000 0.747 315 L CB -0.920 40.999 42.059 -0.233 0.000 0.896 315 L HN 0.449 nan 8.230 nan 0.000 0.432 316 Y N 0.356 120.481 120.300 -0.292 0.000 2.145 316 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 316 Y C 2.609 178.395 175.900 -0.191 0.000 1.145 316 Y CA 2.117 60.070 58.100 -0.245 0.000 1.148 316 Y CB -0.453 37.865 38.460 -0.237 0.000 0.981 316 Y HN 0.187 nan 8.280 nan 0.000 0.507 317 E N -0.531 119.590 120.200 -0.133 0.000 2.051 317 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 317 E C 2.413 178.885 176.600 -0.214 0.000 0.991 317 E CA 0.970 57.269 56.400 -0.169 0.000 0.799 317 E CB -1.413 28.248 29.700 -0.066 0.000 0.748 317 E HN 0.741 nan 8.360 nan 0.000 0.449 318 G N 0.416 109.101 108.800 -0.191 0.000 2.402 318 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 318 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 318 G C 1.625 176.387 174.900 -0.231 0.000 1.162 318 G CA 0.817 45.809 45.100 -0.181 0.000 0.777 318 G HN 0.350 nan 8.290 nan 0.000 0.539 319 L N 0.396 121.417 121.223 -0.337 0.000 2.056 319 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 319 L C 3.201 179.952 176.870 -0.199 0.000 1.078 319 L CA 1.535 56.176 54.840 -0.331 0.000 0.749 319 L CB -0.871 40.860 42.059 -0.547 0.000 0.901 319 L HN 0.178 nan 8.230 nan 0.000 0.433 320 T N -0.820 113.517 114.554 -0.362 0.000 2.684 320 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 320 T C 2.003 176.553 174.700 -0.251 0.000 1.036 320 T CA 1.502 63.383 62.100 -0.364 0.000 1.148 320 T CB -0.230 68.261 68.868 -0.628 0.000 0.863 320 T HN 0.114 nan 8.240 nan 0.000 0.436 321 R N 1.154 121.516 120.500 -0.231 0.000 2.105 321 R HA 0.029 4.369 4.340 -0.000 0.000 0.239 321 R C 2.127 178.307 176.300 -0.201 0.000 1.135 321 R CA 1.379 57.373 56.100 -0.177 0.000 0.967 321 R CB -0.967 29.249 30.300 -0.141 0.000 0.861 321 R HN 0.484 nan 8.270 nan 0.000 0.442 322 I N -1.572 118.861 120.570 -0.230 0.000 2.315 322 I HA -0.016 4.154 4.170 -0.000 0.000 0.248 322 I C 1.382 177.044 176.117 -0.759 0.000 1.117 322 I CA 1.461 62.539 61.300 -0.370 0.000 1.404 322 I CB -0.019 37.853 38.000 -0.213 0.000 1.071 322 I HN 0.566 nan 8.210 nan 0.000 0.419 323 G N -1.219 107.225 108.800 -0.593 0.000 2.370 323 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.174 323 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.174 323 G C -0.060 174.677 174.900 -0.271 0.000 1.002 323 G CA -0.726 44.054 45.100 -0.534 0.000 0.730 323 G HN 0.134 nan 8.290 nan 0.000 0.497 324 Y N 0.797 120.979 120.300 -0.197 0.000 2.397 324 Y HA 0.503 5.053 4.550 -0.000 0.000 0.335 324 Y C 0.942 176.788 175.900 -0.089 0.000 1.213 324 Y CA 0.202 58.258 58.100 -0.072 0.000 1.391 324 Y CB 0.572 38.955 38.460 -0.129 0.000 1.293 324 Y HN 0.301 nan 8.280 nan 0.000 0.557 325 H N 2.329 121.417 119.070 0.030 0.000 2.690 325 H HA 0.433 4.989 4.556 -0.000 0.000 0.289 325 H C -1.309 174.061 175.328 0.071 0.000 1.089 325 H CA -0.991 55.061 56.048 0.006 0.000 1.299 325 H CB -0.041 29.688 29.762 -0.054 0.000 1.405 325 H HN 0.692 nan 8.280 nan 0.000 0.463 326 C N 5.897 125.004 119.300 -0.322 0.000 2.355 326 C HA 0.264 4.724 4.460 -0.000 0.000 0.332 326 C C -0.204 174.819 174.990 0.056 0.000 1.255 326 C CA -1.031 57.964 59.018 -0.039 0.000 1.792 326 C CB -0.533 27.240 27.740 0.054 0.000 2.300 326 C HN 0.856 nan 8.230 nan 0.000 0.515 327 F N 3.304 123.360 119.950 0.177 0.000 2.445 327 F HA 0.321 4.848 4.527 -0.000 0.000 0.359 327 F C 0.579 176.441 175.800 0.103 0.000 1.101 327 F CA -0.518 57.608 58.000 0.210 0.000 1.177 327 F CB 0.345 39.489 39.000 0.239 0.000 1.110 327 F HN 0.601 nan 8.300 nan 0.000 0.522 328 K N 8.894 128.993 120.400 -0.502 0.000 2.363 328 K HA 0.238 4.558 4.320 -0.000 0.000 0.289 328 K C -2.469 173.577 176.600 -0.924 0.000 1.063 328 K CA -1.704 54.129 56.287 -0.756 0.000 0.967 328 K CB 0.256 32.238 32.500 -0.863 0.000 0.987 328 K HN 0.385 nan 8.250 nan 0.000 0.473 329 P HA 0.128 nan 4.420 nan 0.000 0.284 329 P C -0.760 176.444 177.300 -0.159 0.000 1.253 329 P CA -0.300 62.551 63.100 -0.414 0.000 0.800 329 P CB 1.189 32.842 31.700 -0.078 0.000 0.961 330 D N 0.809 121.149 120.400 -0.100 0.000 2.354 330 D HA 0.167 4.807 4.640 -0.000 0.000 0.209 330 D C 1.122 177.415 176.300 -0.011 0.000 1.015 330 D CA 0.869 54.879 54.000 0.018 0.000 0.867 330 D CB 0.515 41.309 40.800 -0.010 0.000 0.933 330 D HN 0.592 nan 8.370 nan 0.000 0.520 331 G N -0.980 107.776 108.800 -0.075 0.000 2.645 331 G HA2 0.559 4.519 3.960 -0.000 0.000 0.292 331 G HA3 0.559 4.519 3.960 -0.000 0.000 0.292 331 G C -0.818 173.932 174.900 -0.250 0.000 1.415 331 G CA 0.098 45.023 45.100 -0.293 0.000 0.785 331 G HN 0.275 nan 8.290 nan 0.000 0.483 332 A N -1.445 121.125 122.820 -0.416 0.000 6.365 332 A HA 0.261 4.581 4.320 -0.000 0.000 0.240 332 A C 0.131 177.331 177.584 -0.641 0.000 2.238 332 A CA 1.444 53.019 52.037 -0.770 0.000 0.699 332 A CB -1.416 16.971 19.000 -1.022 0.000 0.959 332 A HN 2.395 nan 8.150 nan 0.000 0.362 333 F N -3.095 116.242 119.950 -1.022 0.000 2.749 333 F HA 0.740 5.266 4.527 -0.000 0.000 0.380 333 F C -0.401 174.329 175.800 -1.784 0.000 1.365 333 F CA -1.015 56.081 58.000 -1.507 0.000 1.186 333 F CB -0.757 37.395 39.000 -1.413 0.000 1.080 333 F HN 0.541 nan 8.300 nan 0.000 0.513 337 V N 5.027 125.066 119.914 0.209 0.000 2.555 337 V HA 0.436 4.556 4.120 -0.000 0.000 0.302 337 V C -0.083 175.941 176.094 -0.117 0.000 1.038 337 V CA -1.204 61.160 62.300 0.108 0.000 0.887 337 V CB 2.037 33.840 31.823 -0.034 0.000 0.991 337 V HN 0.596 nan 8.190 nan 0.000 0.434 338 K N 3.005 123.108 120.400 -0.495 0.000 2.368 338 K HA 0.559 4.879 4.320 -0.000 0.000 0.282 338 K C 0.345 176.564 176.600 -0.636 0.000 1.035 338 K CA -0.121 55.561 56.287 -1.009 0.000 0.973 338 K CB 0.829 32.664 32.500 -1.108 0.000 0.957 338 K HN 0.917 nan 8.250 nan 0.000 0.474 339 A N 4.295 126.695 122.820 -0.700 0.000 2.425 339 A HA 0.112 4.432 4.320 -0.000 0.000 0.242 339 A C 0.989 177.957 177.584 -1.026 0.000 1.077 339 A CA -0.183 51.241 52.037 -1.021 0.000 0.781 339 A CB 0.120 18.757 19.000 -0.605 0.000 1.020 339 A HN 0.936 nan 8.150 nan 0.000 0.494 340 L N -0.069 120.257 121.223 -1.495 0.000 2.478 340 L HA 0.045 4.385 4.340 -0.000 0.000 0.223 340 L C 0.881 177.268 176.870 -0.805 0.000 1.140 340 L CA 0.835 54.998 54.840 -1.128 0.000 0.842 340 L CB -0.657 40.498 42.059 -1.507 0.000 0.953 340 L HN 0.917 nan 8.230 nan 0.000 0.452 341 E N -2.325 117.528 120.200 -0.578 0.000 2.416 341 E HA 0.195 4.545 4.350 -0.000 0.000 0.273 341 E C -0.572 175.928 176.600 -0.168 0.000 0.935 341 E CA -0.816 55.459 56.400 -0.209 0.000 0.784 341 E CB 1.006 30.740 29.700 0.056 0.000 1.301 341 E HN -0.205 nan 8.360 nan 0.000 0.454 342 D N 0.314 120.663 120.400 -0.084 0.000 2.149 342 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 342 D C -0.021 176.278 176.300 -0.001 0.000 0.990 342 D CA 1.367 55.337 54.000 -0.049 0.000 0.839 342 D CB -0.083 40.708 40.800 -0.015 0.000 0.948 342 D HN 0.421 nan 8.370 nan 0.000 0.460 343 D N 0.154 120.575 120.400 0.035 0.000 2.435 343 D HA 0.093 4.733 4.640 -0.000 0.000 0.230 343 D C 0.664 177.036 176.300 0.119 0.000 1.215 343 D CA -0.036 54.009 54.000 0.076 0.000 0.947 343 D CB 0.539 41.389 40.800 0.083 0.000 1.048 343 D HN -0.208 nan 8.370 nan 0.000 0.512 344 S N 3.102 118.872 115.700 0.116 0.000 2.400 344 S HA -0.163 4.306 4.470 -0.000 0.000 0.232 344 S C 1.666 176.392 174.600 0.211 0.000 1.025 344 S CA 0.682 58.994 58.200 0.187 0.000 0.993 344 S CB -0.023 63.274 63.200 0.161 0.000 0.808 344 S HN 0.585 nan 8.310 nan 0.000 0.478 345 N N 2.014 120.799 118.700 0.143 0.000 2.106 345 N HA -0.029 4.711 4.740 -0.000 0.000 0.188 345 N C 1.993 177.565 175.510 0.103 0.000 1.029 345 N CA 1.306 54.419 53.050 0.104 0.000 0.848 345 N CB -0.494 38.036 38.487 0.071 0.000 1.007 345 N HN 0.451 nan 8.380 nan 0.000 0.423 346 A N 1.120 124.017 122.820 0.128 0.000 1.902 346 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 346 A C 2.044 179.755 177.584 0.213 0.000 1.181 346 A CA 0.898 53.018 52.037 0.138 0.000 0.623 346 A CB -0.874 18.210 19.000 0.140 0.000 0.818 346 A HN 0.286 nan 8.150 nan 0.000 0.443 347 F N 0.553 120.577 119.950 0.124 0.000 2.134 347 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 347 F C 2.345 178.225 175.800 0.133 0.000 1.097 347 F CA 1.463 59.558 58.000 0.158 0.000 1.264 347 F CB -0.739 38.288 39.000 0.046 0.000 1.001 347 F HN 0.288 nan 8.300 nan 0.000 0.479 348 C N 0.795 120.059 119.300 -0.060 0.000 2.422 348 C HA -0.117 4.343 4.460 -0.000 0.000 0.279 348 C C 2.699 177.616 174.990 -0.123 0.000 1.305 348 C CA 0.853 59.781 59.018 -0.150 0.000 1.757 348 C CB -1.016 26.724 27.740 0.001 0.000 1.962 348 C HN 0.471 nan 8.230 nan 0.000 0.499 349 E N 1.141 121.307 120.200 -0.057 0.000 2.072 349 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 349 E C 2.212 178.781 176.600 -0.051 0.000 0.985 349 E CA 0.954 57.325 56.400 -0.049 0.000 0.801 349 E CB -0.320 29.370 29.700 -0.018 0.000 0.750 349 E HN 0.565 nan 8.360 nan 0.000 0.452 350 K N 0.714 121.091 120.400 -0.038 0.000 2.097 350 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 350 K C 2.085 178.642 176.600 -0.072 0.000 1.049 350 K CA 1.000 57.275 56.287 -0.019 0.000 0.933 350 K CB -0.431 32.127 32.500 0.096 0.000 0.717 350 K HN 0.071 nan 8.250 nan 0.000 0.442 351 A N 1.696 124.385 122.820 -0.218 0.000 1.877 351 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 351 A C 2.194 179.727 177.584 -0.086 0.000 1.186 351 A CA 1.753 53.660 52.037 -0.217 0.000 0.620 351 A CB -0.426 18.358 19.000 -0.359 0.000 0.822 351 A HN 0.261 nan 8.150 nan 0.000 0.443 352 K N -0.287 120.076 120.400 -0.061 0.000 2.160 352 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 352 K C 1.806 178.434 176.600 0.048 0.000 1.047 352 K CA 1.643 57.938 56.287 0.013 0.000 0.930 352 K CB -0.171 32.303 32.500 -0.042 0.000 0.720 352 K HN 0.667 nan 8.250 nan 0.000 0.450 353 E N 0.075 120.285 120.200 0.016 0.000 2.267 353 E HA -0.161 4.189 4.350 -0.000 0.000 0.197 353 E C 0.617 177.239 176.600 0.037 0.000 0.998 353 E CA 0.766 57.182 56.400 0.027 0.000 0.830 353 E CB 0.169 29.875 29.700 0.010 0.000 0.751 353 E HN 0.256 nan 8.360 nan 0.000 0.491 354 E N 0.399 120.621 120.200 0.037 0.000 2.569 354 E HA 0.037 4.387 4.350 -0.000 0.000 0.205 354 E C -0.583 176.080 176.600 0.106 0.000 1.006 354 E CA -0.065 56.370 56.400 0.058 0.000 0.985 354 E CB 0.373 30.093 29.700 0.033 0.000 1.060 354 E HN 0.108 nan 8.360 nan 0.000 0.460 355 D N 0.342 120.795 120.400 0.089 0.000 2.837 355 D HA -0.138 4.502 4.640 -0.000 0.000 0.230 355 D C -0.416 175.971 176.300 0.145 0.000 1.152 355 D CA 0.485 54.536 54.000 0.084 0.000 0.736 355 D CB -1.283 39.504 40.800 -0.022 0.000 1.084 355 D HN 0.040 nan 8.370 nan 0.000 0.429 356 V N 1.546 121.531 119.914 0.118 0.000 2.333 356 V HA 0.258 4.378 4.120 -0.000 0.000 0.274 356 V C 0.836 177.012 176.094 0.135 0.000 1.028 356 V CA -0.489 61.879 62.300 0.114 0.000 0.851 356 V CB 1.518 33.218 31.823 -0.204 0.000 1.000 356 V HN 0.068 nan 8.190 nan 0.000 0.456 357 L N 7.624 128.987 121.223 0.234 0.000 2.287 357 L HA 0.596 4.936 4.340 -0.000 0.000 0.280 357 L C -0.090 176.965 176.870 0.310 0.000 1.055 357 L CA -0.097 54.875 54.840 0.220 0.000 0.863 357 L CB 0.142 42.319 42.059 0.196 0.000 1.245 357 L HN 0.606 nan 8.230 nan 0.000 0.432 358 I N -0.065 120.639 120.570 0.224 0.000 2.910 358 I HA 0.753 4.923 4.170 -0.000 0.000 0.310 358 I C -0.554 175.671 176.117 0.180 0.000 1.043 358 I CA -1.127 60.311 61.300 0.230 0.000 1.053 358 I CB 2.347 40.456 38.000 0.181 0.000 1.242 358 I HN 0.009 nan 8.210 nan 0.000 0.452 359 V N 2.989 123.023 119.914 0.199 0.000 2.448 359 V HA 0.590 4.710 4.120 -0.000 0.000 0.295 359 V C 0.649 176.872 176.094 0.214 0.000 1.025 359 V CA -0.640 61.788 62.300 0.213 0.000 0.859 359 V CB 1.360 33.352 31.823 0.282 0.000 0.988 359 V HN 0.952 nan 8.190 nan 0.000 0.431 360 A N 3.649 126.590 122.820 0.202 0.000 2.511 360 A HA 0.551 4.871 4.320 -0.000 0.000 0.242 360 A C 1.252 179.010 177.584 0.290 0.000 1.069 360 A CA 0.462 52.622 52.037 0.205 0.000 0.763 360 A CB 0.490 19.587 19.000 0.161 0.000 1.001 360 A HN 1.422 nan 8.150 nan 0.000 0.498 361 A N 1.872 124.854 122.820 0.270 0.000 2.278 361 A HA 0.171 4.491 4.320 -0.000 0.000 0.212 361 A C 1.089 178.906 177.584 0.387 0.000 1.213 361 A CA 0.954 53.239 52.037 0.412 0.000 0.840 361 A CB -0.476 18.674 19.000 0.250 0.000 0.866 361 A HN 0.811 nan 8.150 nan 0.000 0.489 362 D N 0.633 121.181 120.400 0.247 0.000 2.104 362 D HA -0.114 4.526 4.640 -0.000 0.000 0.194 362 D C 2.006 178.361 176.300 0.091 0.000 0.994 362 D CA 1.727 55.824 54.000 0.161 0.000 0.830 362 D CB -0.469 40.397 40.800 0.110 0.000 0.959 362 D HN 0.398 nan 8.370 nan 0.000 0.452 363 G N -0.427 108.379 108.800 0.010 0.000 2.448 363 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 363 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 363 G C 0.975 175.621 174.900 -0.423 0.000 1.127 363 G CA 0.150 45.122 45.100 -0.213 0.000 0.766 363 G HN 0.229 nan 8.290 nan 0.000 0.552 364 F N 0.496 120.336 119.950 -0.184 0.000 2.811 364 F HA 0.315 4.842 4.527 -0.000 0.000 0.301 364 F C 2.010 177.655 175.800 -0.258 0.000 1.151 364 F CA 0.480 58.273 58.000 -0.345 0.000 1.412 364 F CB 0.308 39.228 39.000 -0.133 0.000 1.113 364 F HN 0.241 nan 8.300 nan 0.000 0.579 365 G N -0.577 108.282 108.800 0.099 0.000 2.131 365 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.223 365 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.223 365 G C -0.230 174.816 174.900 0.244 0.000 0.990 365 G CA -0.204 45.035 45.100 0.233 0.000 0.671 365 G HN 0.325 nan 8.290 nan 0.000 0.521 366 C N 1.887 121.356 119.300 0.282 0.000 3.002 366 C HA 0.527 4.987 4.460 -0.000 0.000 0.248 366 C C -2.037 173.147 174.990 0.323 0.000 1.153 366 C CA -1.723 57.486 59.018 0.319 0.000 1.502 366 C CB 0.505 28.512 27.740 0.446 0.000 1.805 366 C HN 0.351 nan 8.230 nan 0.000 0.450 367 P HA 0.302 nan 4.420 nan 0.000 0.269 367 P C 0.889 178.353 177.300 0.273 0.000 1.209 367 P CA 1.535 64.766 63.100 0.218 0.000 0.776 367 P CB 0.555 32.346 31.700 0.152 0.000 0.876 368 G N -0.769 108.130 108.800 0.164 0.000 2.176 368 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.253 368 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.253 368 G C -0.545 174.265 174.900 -0.150 0.000 0.979 368 G CA -0.430 44.683 45.100 0.021 0.000 0.641 368 G HN 0.404 nan 8.290 nan 0.000 0.530 369 W N -0.743 120.493 121.300 -0.107 0.000 2.850 369 W HA 0.741 5.401 4.660 -0.000 0.000 0.349 369 W C 0.204 176.548 176.519 -0.291 0.000 1.133 369 W CA -0.418 56.744 57.345 -0.305 0.000 1.117 369 W CB 1.727 30.814 29.460 -0.622 0.000 1.442 369 W HN 0.630 nan 8.180 nan 0.000 0.575 370 V N -0.629 119.206 119.914 -0.131 0.000 3.078 370 V HA 0.688 4.808 4.120 -0.000 0.000 0.311 370 V C -1.041 174.966 176.094 -0.145 0.000 1.138 370 V CA -1.661 60.614 62.300 -0.041 0.000 1.007 370 V CB 1.897 33.815 31.823 0.159 0.000 1.045 370 V HN 0.629 nan 8.190 nan 0.000 0.432 371 R N 2.303 122.800 120.500 -0.005 0.000 2.338 371 R HA 0.735 5.075 4.340 -0.000 0.000 0.317 371 R C -1.394 174.995 176.300 0.149 0.000 0.968 371 R CA -0.726 55.411 56.100 0.062 0.000 0.849 371 R CB 1.360 31.591 30.300 -0.115 0.000 1.128 371 R HN 0.895 nan 8.270 nan 0.000 0.448 372 I N 3.523 124.201 120.570 0.180 0.000 2.390 372 I HA 0.191 4.361 4.170 -0.000 0.000 0.283 372 I C -0.223 176.084 176.117 0.318 0.000 1.016 372 I CA -0.621 60.794 61.300 0.192 0.000 1.151 372 I CB 1.977 39.947 38.000 -0.050 0.000 1.293 372 I HN 0.543 nan 8.210 nan 0.000 0.458 373 S N 4.904 120.845 115.700 0.402 0.000 2.548 373 S HA 0.168 4.638 4.470 -0.000 0.000 0.277 373 S C 0.146 174.940 174.600 0.324 0.000 1.315 373 S CA -0.319 58.058 58.200 0.296 0.000 1.050 373 S CB 0.425 63.803 63.200 0.297 0.000 0.918 373 S HN 0.636 nan 8.310 nan 0.000 0.497 374 Y N -1.525 118.852 120.300 0.128 0.000 2.660 374 Y HA 0.345 4.895 4.550 -0.000 0.000 0.254 374 Y C 0.741 176.660 175.900 0.032 0.000 1.176 374 Y CA -1.284 56.901 58.100 0.141 0.000 1.195 374 Y CB -1.294 37.242 38.460 0.126 0.000 1.190 374 Y HN 0.641 nan 8.280 nan 0.000 0.535 375 C N 1.540 120.672 119.300 -0.280 0.000 3.424 375 C HA 0.657 5.117 4.460 -0.000 0.000 0.577 375 C C 0.699 175.635 174.990 -0.090 0.000 1.086 375 C CA -0.897 57.908 59.018 -0.356 0.000 1.153 375 C CB -2.542 24.474 27.740 -1.207 0.000 1.411 375 C HN 0.417 nan 8.230 nan 0.000 0.636 376 V N -2.820 117.130 119.914 0.061 0.000 3.156 376 V HA 0.609 4.729 4.120 -0.000 0.000 0.310 376 V C -0.671 175.469 176.094 0.078 0.000 1.234 376 V CA -0.518 61.819 62.300 0.061 0.000 1.065 376 V CB 1.459 33.334 31.823 0.086 0.000 1.088 376 V HN 0.341 nan 8.190 nan 0.000 0.451 377 D N 0.417 120.845 120.400 0.048 0.000 2.390 377 D HA 0.181 4.821 4.640 -0.000 0.000 0.249 377 D C 1.097 177.446 176.300 0.081 0.000 1.144 377 D CA 0.161 54.189 54.000 0.046 0.000 0.880 377 D CB 1.604 42.416 40.800 0.019 0.000 1.182 377 D HN 0.743 nan 8.370 nan 0.000 0.451 378 R N 2.847 123.392 120.500 0.074 0.000 2.103 378 R HA -0.145 4.195 4.340 -0.000 0.000 0.242 378 R C 0.438 176.794 176.300 0.092 0.000 1.142 378 R CA 1.071 57.221 56.100 0.083 0.000 0.960 378 R CB 0.175 30.507 30.300 0.053 0.000 0.858 378 R HN 0.505 nan 8.270 nan 0.000 0.439 382 K N 1.046 121.544 120.400 0.164 0.000 2.057 382 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 382 K C 1.954 178.625 176.600 0.118 0.000 1.050 382 K CA 1.416 57.772 56.287 0.115 0.000 0.935 382 K CB -0.212 32.347 32.500 0.099 0.000 0.715 382 K HN 0.390 nan 8.250 nan 0.000 0.439 383 H N 1.366 120.484 119.070 0.081 0.000 2.491 383 H HA -0.023 4.533 4.556 -0.000 0.000 0.290 383 H C 0.926 176.155 175.328 -0.166 0.000 1.050 383 H CA 0.952 57.048 56.048 0.079 0.000 1.309 383 H CB 0.249 30.149 29.762 0.230 0.000 1.392 383 H HN 0.172 nan 8.280 nan 0.000 0.554 387 A N -0.383 122.370 122.820 -0.112 0.000 1.898 387 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 387 A C 1.883 179.442 177.584 -0.041 0.000 1.181 387 A CA 1.461 53.436 52.037 -0.104 0.000 0.620 387 A CB -1.088 17.791 19.000 -0.201 0.000 0.819 387 A HN 0.107 nan 8.150 nan 0.000 0.442 388 F N 0.239 120.200 119.950 0.018 0.000 2.120 388 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 388 F C 2.359 178.334 175.800 0.291 0.000 1.095 388 F CA 1.823 59.903 58.000 0.134 0.000 1.249 388 F CB -0.418 38.590 39.000 0.013 0.000 0.995 388 F HN 0.423 nan 8.300 nan 0.000 0.480 389 E N 0.361 120.768 120.200 0.345 0.000 2.077 389 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 389 E C 2.293 179.037 176.600 0.240 0.000 0.989 389 E CA 1.332 57.876 56.400 0.241 0.000 0.800 389 E CB -0.103 29.667 29.700 0.118 0.000 0.746 389 E HN 0.345 nan 8.360 nan 0.000 0.452 390 K N 0.331 120.838 120.400 0.179 0.000 2.057 390 K HA -0.112 4.207 4.320 -0.000 0.000 0.206 390 K C 2.133 178.844 176.600 0.186 0.000 1.050 390 K CA 1.157 57.529 56.287 0.142 0.000 0.935 390 K CB -0.071 32.479 32.500 0.084 0.000 0.715 390 K HN 0.138 nan 8.250 nan 0.000 0.439 391 I N 0.202 120.919 120.570 0.246 0.000 2.163 391 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 391 I C 2.192 178.576 176.117 0.445 0.000 1.085 391 I CA 1.395 62.889 61.300 0.323 0.000 1.347 391 I CB -0.396 37.817 38.000 0.356 0.000 1.044 391 I HN 0.223 nan 8.210 nan 0.000 0.408 392 Y N 1.885 122.375 120.300 0.317 0.000 2.114 392 Y HA -0.356 4.194 4.550 -0.000 0.000 0.282 392 Y C 2.490 178.464 175.900 0.125 0.000 1.165 392 Y CA 1.892 60.056 58.100 0.108 0.000 1.148 392 Y CB -0.169 38.217 38.460 -0.123 0.000 0.972 392 Y HN -0.057 nan 8.280 nan 0.000 0.504 393 K N 0.550 121.094 120.400 0.239 0.000 2.160 393 K HA -0.191 4.128 4.320 -0.000 0.000 0.206 393 K C 1.893 178.514 176.600 0.036 0.000 1.047 393 K CA 1.682 58.041 56.287 0.120 0.000 0.930 393 K CB -0.165 32.404 32.500 0.115 0.000 0.720 393 K HN 0.330 nan 8.250 nan 0.000 0.450 394 K N -1.085 119.340 120.400 0.042 0.000 2.103 394 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 394 K C 1.781 178.241 176.600 -0.233 0.000 1.048 394 K CA 1.670 57.897 56.287 -0.100 0.000 0.930 394 K CB -0.165 32.242 32.500 -0.156 0.000 0.716 394 K HN 0.231 nan 8.250 nan 0.000 0.444 395 Y N 0.310 120.547 120.300 -0.106 0.000 2.389 395 Y HA 0.078 4.628 4.550 -0.000 0.000 0.292 395 Y C 0.591 176.361 175.900 -0.216 0.000 1.117 395 Y CA 0.222 58.223 58.100 -0.166 0.000 1.195 395 Y CB 0.398 38.716 38.460 -0.236 0.000 1.076 395 Y HN -0.045 nan 8.280 nan 0.000 0.548 396 N N 1.579 120.202 118.700 -0.128 0.000 2.800 396 N HA 0.188 4.928 4.740 -0.000 0.000 0.240 396 N C -0.821 174.664 175.510 -0.043 0.000 1.096 396 N CA -0.183 52.782 53.050 -0.142 0.000 0.877 396 N CB 1.082 39.378 38.487 -0.318 0.000 1.138 396 N HN 0.184 nan 8.380 nan 0.000 0.509 397 K N 0.000 120.382 120.400 -0.030 0.000 2.780 397 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 397 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 397 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543