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 2zcl_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGDD LVKPGASVKL ScKASGYTFT TYYINWMRQR PGQGLEWIGR DATA SEQUENCE IPASGTTYSS EMFKDKATLT VDTSSNTAYI QLSSEDSAVY FcARADYGFM DATA SEQUENCE DYWGQGTSVT VSSAKTTAPP VYPLAPVCGD TTGSSVTLGc LVKGYFPESV DATA SEQUENCE TLLWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI VPRDCGCKPC I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.961 176.000 -0.065 0.000 1.003 1 Q CA 0.000 55.791 55.803 -0.019 0.000 1.022 1 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 2 V N 0.906 120.708 119.914 -0.187 0.000 2.567 2 V HA 0.849 4.969 4.120 -0.000 0.000 0.289 2 V C -0.756 175.204 176.094 -0.224 0.000 1.049 2 V CA 0.175 62.319 62.300 -0.261 0.000 0.969 2 V CB 1.453 32.952 31.823 -0.540 0.000 0.995 2 V HN 0.882 nan 8.190 nan 0.000 0.471 3 Q N 3.693 123.448 119.800 -0.075 0.000 2.386 3 Q HA 0.671 5.011 4.340 -0.000 0.000 0.274 3 Q C -1.746 174.269 176.000 0.026 0.000 1.011 3 Q CA -0.526 55.273 55.803 -0.006 0.000 0.867 3 Q CB 2.538 31.279 28.738 0.004 0.000 1.409 3 Q HN 0.922 nan 8.270 nan 0.000 0.395 4 L N 1.617 122.870 121.223 0.050 0.000 2.362 4 L HA 0.616 4.956 4.340 -0.000 0.000 0.275 4 L C -0.742 176.150 176.870 0.036 0.000 0.998 4 L CA -1.017 53.845 54.840 0.037 0.000 0.820 4 L CB 1.762 43.844 42.059 0.038 0.000 1.270 4 L HN 0.421 nan 8.230 nan 0.000 0.415 5 Q N 3.026 122.831 119.800 0.007 0.000 2.394 5 Q HA 0.328 4.668 4.340 -0.000 0.000 0.259 5 Q C -0.886 175.123 176.000 0.016 0.000 1.021 5 Q CA -0.182 55.629 55.803 0.013 0.000 0.805 5 Q CB 1.237 29.970 28.738 -0.008 0.000 1.226 5 Q HN 0.513 nan 8.270 nan 0.000 0.476 6 Q N 0.995 120.823 119.800 0.046 0.000 2.318 6 Q HA 0.439 4.779 4.340 -0.000 0.000 0.222 6 Q C -0.098 175.934 176.000 0.052 0.000 1.003 6 Q CA -0.307 55.537 55.803 0.067 0.000 0.936 6 Q CB 1.029 29.830 28.738 0.105 0.000 1.204 6 Q HN 0.834 nan 8.270 nan 0.000 0.524 7 S N -0.671 115.067 115.700 0.063 0.000 2.681 7 S HA 0.532 5.002 4.470 -0.000 0.000 0.270 7 S C 0.426 175.047 174.600 0.035 0.000 1.209 7 S CA -0.593 57.632 58.200 0.041 0.000 0.988 7 S CB 0.892 64.118 63.200 0.042 0.000 1.006 7 S HN 0.712 nan 8.310 nan 0.000 0.558 8 G N 0.140 108.953 108.800 0.021 0.000 2.690 8 G HA2 0.305 4.265 3.960 -0.000 0.000 0.239 8 G HA3 0.305 4.265 3.960 -0.000 0.000 0.239 8 G C -0.483 174.424 174.900 0.012 0.000 1.233 8 G CA -0.381 44.726 45.100 0.012 0.000 0.847 8 G HN 0.733 nan 8.290 nan 0.000 0.588 9 D N -0.491 119.912 120.400 0.004 0.000 2.361 9 D HA 0.387 5.027 4.640 -0.000 0.000 0.239 9 D C -0.108 176.194 176.300 0.004 0.000 1.200 9 D CA 0.500 54.502 54.000 0.004 0.000 0.915 9 D CB 0.783 41.579 40.800 -0.006 0.000 1.170 9 D HN 0.175 nan 8.370 nan 0.000 0.444 10 D N -0.096 120.311 120.400 0.011 0.000 2.859 10 D HA 0.394 5.034 4.640 -0.000 0.000 0.223 10 D C -1.368 174.953 176.300 0.036 0.000 1.218 10 D CA -0.531 53.478 54.000 0.015 0.000 0.850 10 D CB 2.269 43.069 40.800 -0.001 0.000 1.656 10 D HN 0.078 nan 8.370 nan 0.000 0.484 11 L N 2.194 123.447 121.223 0.050 0.000 2.408 11 L HA 0.761 5.101 4.340 -0.000 0.000 0.268 11 L C -1.799 175.117 176.870 0.076 0.000 0.986 11 L CA -0.672 54.222 54.840 0.090 0.000 0.820 11 L CB 1.887 44.026 42.059 0.133 0.000 1.303 11 L HN 0.208 nan 8.230 nan 0.000 0.411 12 V N 4.002 123.965 119.914 0.082 0.000 2.971 12 V HA 0.633 4.753 4.120 -0.000 0.000 0.309 12 V C -1.131 174.999 176.094 0.060 0.000 1.130 12 V CA -0.781 61.551 62.300 0.054 0.000 0.964 12 V CB 2.479 34.318 31.823 0.027 0.000 1.029 12 V HN 0.895 nan 8.190 nan 0.000 0.427 13 K N 5.979 126.403 120.400 0.040 0.000 2.258 13 K HA 0.554 4.873 4.320 -0.000 0.000 0.264 13 K C -2.725 173.890 176.600 0.025 0.000 1.007 13 K CA -1.669 54.636 56.287 0.029 0.000 0.941 13 K CB -0.454 32.054 32.500 0.014 0.000 0.966 13 K HN 0.366 nan 8.250 nan 0.000 0.480 14 P HA 0.032 nan 4.420 nan 0.000 0.267 14 P C 0.559 177.867 177.300 0.013 0.000 1.201 14 P CA 0.844 63.956 63.100 0.021 0.000 0.775 14 P CB 0.403 32.112 31.700 0.015 0.000 0.854 15 G N 0.161 108.969 108.800 0.013 0.000 2.155 15 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.257 15 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.257 15 G C 0.306 175.207 174.900 0.003 0.000 0.983 15 G CA 0.174 45.278 45.100 0.007 0.000 0.676 15 G HN 0.867 nan 8.290 nan 0.000 0.528 16 A N -0.715 122.107 122.820 0.003 0.000 2.354 16 A HA 0.932 5.252 4.320 -0.000 0.000 0.321 16 A C 0.489 178.066 177.584 -0.011 0.000 1.125 16 A CA 0.774 52.809 52.037 -0.004 0.000 0.799 16 A CB 1.462 20.462 19.000 -0.001 0.000 1.293 16 A HN 1.665 nan 8.150 nan 0.000 0.452 17 S N -0.411 115.277 115.700 -0.021 0.000 2.661 17 S HA 0.697 5.167 4.470 -0.000 0.000 0.265 17 S C -0.351 174.222 174.600 -0.046 0.000 1.225 17 S CA 0.210 58.389 58.200 -0.036 0.000 0.986 17 S CB 1.045 64.222 63.200 -0.039 0.000 1.008 17 S HN 2.203 nan 8.310 nan 0.000 0.565 18 V N 0.850 120.722 119.914 -0.070 0.000 3.088 18 V HA 0.492 4.612 4.120 -0.000 0.000 0.272 18 V C -1.882 174.145 176.094 -0.112 0.000 1.611 18 V CA -0.759 61.493 62.300 -0.080 0.000 0.990 18 V CB 2.097 33.870 31.823 -0.082 0.000 1.234 18 V HN 1.040 nan 8.190 nan 0.000 0.453 19 K N 5.801 126.150 120.400 -0.086 0.000 2.559 19 K HA 0.629 4.949 4.320 -0.000 0.000 0.249 19 K C -1.069 175.508 176.600 -0.039 0.000 0.958 19 K CA -0.604 55.638 56.287 -0.075 0.000 0.901 19 K CB 1.135 33.610 32.500 -0.041 0.000 1.124 19 K HN 0.695 nan 8.250 nan 0.000 0.437 20 L N 1.989 123.145 121.223 -0.112 0.000 2.421 20 L HA 0.459 4.799 4.340 -0.000 0.000 0.263 20 L C 0.544 177.423 176.870 0.015 0.000 1.122 20 L CA -0.537 54.261 54.840 -0.069 0.000 0.804 20 L CB 1.419 43.381 42.059 -0.162 0.000 1.150 20 L HN 0.691 nan 8.230 nan 0.000 0.457 21 S N -0.104 115.642 115.700 0.075 0.000 2.685 21 S HA 0.711 5.181 4.470 -0.000 0.000 0.282 21 S C -1.088 173.574 174.600 0.103 0.000 1.159 21 S CA -0.808 57.381 58.200 -0.018 0.000 0.833 21 S CB 2.045 65.150 63.200 -0.158 0.000 1.151 21 S HN 0.869 nan 8.310 nan 0.000 0.485 22 c N 1.805 120.397 118.600 -0.014 0.000 2.947 22 c HA 0.702 5.272 4.570 -0.000 0.000 0.401 22 c C -1.801 172.235 174.090 -0.089 0.000 1.019 22 c CA -0.442 55.897 56.329 0.017 0.000 1.230 22 c CB 0.847 43.391 42.510 0.056 0.000 1.644 22 c HN 0.954 nan 8.230 nan 0.000 0.523 23 K N 4.022 124.366 120.400 -0.092 0.000 2.394 23 K HA 0.746 5.066 4.320 -0.000 0.000 0.260 23 K C -0.190 176.330 176.600 -0.133 0.000 0.967 23 K CA 0.058 56.251 56.287 -0.156 0.000 0.855 23 K CB 1.727 34.149 32.500 -0.130 0.000 1.101 23 K HN 0.989 nan 8.250 nan 0.000 0.433 24 A N 2.305 124.999 122.820 -0.211 0.000 2.312 24 A HA 0.710 5.030 4.320 -0.000 0.000 0.328 24 A C -0.539 176.912 177.584 -0.222 0.000 1.158 24 A CA -0.417 51.543 52.037 -0.129 0.000 0.821 24 A CB 0.692 19.703 19.000 0.019 0.000 1.170 24 A HN 0.758 nan 8.150 nan 0.000 0.490 25 S N -0.199 115.408 115.700 -0.155 0.000 2.550 25 S HA 0.719 5.189 4.470 -0.000 0.000 0.270 25 S C 0.189 174.731 174.600 -0.097 0.000 1.145 25 S CA 0.130 58.228 58.200 -0.170 0.000 0.852 25 S CB 1.156 64.292 63.200 -0.107 0.000 1.119 25 S HN 2.621 nan 8.310 nan 0.000 0.465 26 G N 0.195 108.941 108.800 -0.091 0.000 2.148 26 G HA2 0.034 3.994 3.960 -0.000 0.000 0.203 26 G HA3 0.034 3.994 3.960 -0.000 0.000 0.203 26 G C -0.342 174.622 174.900 0.106 0.000 0.993 26 G CA 0.689 45.790 45.100 0.001 0.000 0.661 26 G HN 2.258 nan 8.290 nan 0.000 0.518 27 Y N -2.963 117.319 120.300 -0.030 0.000 2.814 27 Y HA 0.613 5.163 4.550 0.000 0.000 0.348 27 Y C -0.161 175.786 175.900 0.079 0.000 1.245 27 Y CA -0.775 57.329 58.100 0.008 0.000 1.086 27 Y CB 0.158 38.584 38.460 -0.056 0.000 1.373 27 Y HN 0.203 nan 8.280 nan 0.000 0.451 28 T N 3.814 118.521 114.554 0.255 0.000 2.840 28 T HA 0.074 4.424 4.350 -0.000 0.000 0.276 28 T C 0.774 175.570 174.700 0.159 0.000 0.912 28 T CA 0.221 62.410 62.100 0.147 0.000 1.116 28 T CB -0.626 68.352 68.868 0.183 0.000 0.895 28 T HN 0.657 nan 8.240 nan 0.000 0.570 29 F N 3.515 123.305 119.950 -0.267 0.000 2.106 29 F HA -0.299 4.228 4.527 0.000 0.000 0.299 29 F C 2.460 178.321 175.800 0.102 0.000 1.082 29 F CA 1.839 59.702 58.000 -0.229 0.000 1.244 29 F CB -0.116 38.760 39.000 -0.206 0.000 0.997 29 F HN 0.574 nan 8.300 nan 0.000 0.486 30 T N -4.380 110.087 114.554 -0.145 0.000 3.148 30 T HA -0.030 4.320 4.350 -0.000 0.000 0.253 30 T C 1.372 175.945 174.700 -0.212 0.000 1.134 30 T CA 1.000 62.936 62.100 -0.273 0.000 1.051 30 T CB -0.083 68.716 68.868 -0.115 0.000 0.959 30 T HN 0.254 nan 8.240 nan 0.000 0.525 31 T N 0.813 115.325 114.554 -0.071 0.000 3.092 31 T HA 0.374 4.724 4.350 -0.000 0.000 0.258 31 T C -1.147 173.269 174.700 -0.475 0.000 1.031 31 T CA -0.458 61.516 62.100 -0.211 0.000 0.925 31 T CB -0.120 68.689 68.868 -0.099 0.000 1.036 31 T HN 0.506 nan 8.240 nan 0.000 0.544 32 Y N -0.121 120.105 120.300 -0.123 0.000 2.441 32 Y HA 0.433 4.983 4.550 0.000 0.000 0.334 32 Y C -0.789 175.047 175.900 -0.107 0.000 1.061 32 Y CA -1.821 56.225 58.100 -0.091 0.000 1.032 32 Y CB 0.965 39.365 38.460 -0.100 0.000 1.266 32 Y HN -0.010 nan 8.280 nan 0.000 0.441 33 Y N 2.778 123.120 120.300 0.069 0.000 2.811 33 Y HA 0.066 4.617 4.550 0.000 0.000 0.334 33 Y C 0.143 176.070 175.900 0.045 0.000 1.247 33 Y CA 0.594 58.731 58.100 0.061 0.000 1.526 33 Y CB 0.140 38.675 38.460 0.124 0.000 1.284 33 Y HN 0.385 nan 8.280 nan 0.000 0.586 34 I N 3.894 124.563 120.570 0.165 0.000 2.385 34 I HA 0.207 4.377 4.170 -0.000 0.000 0.294 34 I C -0.417 175.735 176.117 0.059 0.000 0.988 34 I CA -0.168 61.165 61.300 0.054 0.000 1.265 34 I CB 0.965 38.992 38.000 0.045 0.000 1.388 34 I HN 0.617 nan 8.210 nan 0.000 0.480 35 N N 4.162 122.789 118.700 -0.122 0.000 2.328 35 N HA 0.604 5.344 4.740 -0.000 0.000 0.299 35 N C -1.850 173.470 175.510 -0.317 0.000 1.179 35 N CA -0.504 52.517 53.050 -0.049 0.000 0.793 35 N CB 1.310 39.847 38.487 0.084 0.000 1.366 35 N HN 0.370 nan 8.380 nan 0.000 0.493 36 W N 1.009 122.220 121.300 -0.149 0.000 2.781 36 W HA 0.608 5.268 4.660 -0.000 0.000 0.333 36 W C -0.781 175.638 176.519 -0.167 0.000 1.047 36 W CA -0.454 56.819 57.345 -0.120 0.000 1.236 36 W CB 1.151 30.523 29.460 -0.146 0.000 1.394 36 W HN 0.161 nan 8.180 nan 0.000 0.466 37 M N 2.524 122.312 119.600 0.313 0.000 2.690 37 M HA 0.574 5.054 4.480 -0.000 0.000 0.302 37 M C -0.503 175.974 176.300 0.295 0.000 1.234 37 M CA -0.787 54.687 55.300 0.290 0.000 0.853 37 M CB 2.694 35.551 32.600 0.428 0.000 1.748 37 M HN 0.322 nan 8.290 nan 0.000 0.469 38 R N 0.803 121.395 120.500 0.153 0.000 2.621 38 R HA 0.537 4.877 4.340 -0.000 0.000 0.292 38 R C -1.626 174.690 176.300 0.026 0.000 0.969 38 R CA -0.521 55.516 56.100 -0.106 0.000 0.887 38 R CB 1.768 31.943 30.300 -0.209 0.000 1.180 38 R HN 0.754 nan 8.270 nan 0.000 0.450 39 Q N 3.540 123.309 119.800 -0.052 0.000 2.394 39 Q HA 0.283 4.623 4.340 -0.000 0.000 0.261 39 Q C -0.967 175.026 176.000 -0.012 0.000 1.023 39 Q CA -0.632 55.208 55.803 0.061 0.000 0.720 39 Q CB 1.159 30.034 28.738 0.228 0.000 1.241 39 Q HN 0.438 nan 8.270 nan 0.000 0.483 40 R N 3.836 124.342 120.500 0.010 0.000 2.489 40 R HA 0.156 4.496 4.340 -0.000 0.000 0.287 40 R C -2.171 174.150 176.300 0.036 0.000 1.053 40 R CA -1.371 54.741 56.100 0.020 0.000 1.036 40 R CB 0.276 30.602 30.300 0.044 0.000 0.966 40 R HN 0.461 nan 8.270 nan 0.000 0.432 41 P HA -0.076 nan 4.420 nan 0.000 0.261 41 P C 0.467 177.795 177.300 0.047 0.000 1.183 41 P CA 0.713 63.840 63.100 0.044 0.000 0.761 41 P CB 0.510 32.243 31.700 0.054 0.000 0.785 42 G N 1.240 110.066 108.800 0.043 0.000 2.141 42 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.231 42 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.231 42 G C -0.127 174.796 174.900 0.037 0.000 0.984 42 G CA -0.308 44.816 45.100 0.039 0.000 0.660 42 G HN 0.577 nan 8.290 nan 0.000 0.525 43 Q N -0.568 119.257 119.800 0.042 0.000 2.495 43 Q HA 0.681 5.021 4.340 -0.000 0.000 0.287 43 Q C 0.761 176.791 176.000 0.049 0.000 1.078 43 Q CA -0.150 55.680 55.803 0.045 0.000 0.793 43 Q CB 1.149 29.918 28.738 0.052 0.000 1.459 43 Q HN 0.553 nan 8.270 nan 0.000 0.422 44 G N 0.051 108.881 108.800 0.051 0.000 2.486 44 G HA2 0.490 4.450 3.960 -0.000 0.000 0.272 44 G HA3 0.490 4.450 3.960 -0.000 0.000 0.272 44 G C -0.576 174.374 174.900 0.082 0.000 1.426 44 G CA -0.434 44.698 45.100 0.053 0.000 1.058 44 G HN 0.325 nan 8.290 nan 0.000 0.531 45 L N -0.179 121.101 121.223 0.096 0.000 2.325 45 L HA 0.467 4.807 4.340 -0.000 0.000 0.278 45 L C 0.037 177.015 176.870 0.180 0.000 1.023 45 L CA -0.476 54.451 54.840 0.146 0.000 0.811 45 L CB 1.892 44.035 42.059 0.141 0.000 1.249 45 L HN 0.364 nan 8.230 nan 0.000 0.431 46 E N 1.115 121.447 120.200 0.219 0.000 2.238 46 E HA 0.199 4.549 4.350 -0.000 0.000 0.267 46 E C -1.753 175.041 176.600 0.323 0.000 0.887 46 E CA -0.652 55.910 56.400 0.269 0.000 0.769 46 E CB 2.715 32.583 29.700 0.280 0.000 1.187 46 E HN 0.438 nan 8.360 nan 0.000 0.416 47 W N 4.439 125.835 121.300 0.160 0.000 2.391 47 W HA 0.338 4.998 4.660 0.000 0.000 0.311 47 W C 0.113 176.688 176.519 0.095 0.000 1.087 47 W CA -0.306 57.115 57.345 0.126 0.000 1.209 47 W CB 0.455 29.980 29.460 0.108 0.000 1.273 47 W HN 0.566 nan 8.180 nan 0.000 0.482 48 I N 3.989 124.208 120.570 -0.584 0.000 2.594 48 I HA 0.414 4.584 4.170 -0.000 0.000 0.237 48 I C 1.318 176.834 176.117 -1.002 0.000 1.071 48 I CA 0.631 61.437 61.300 -0.823 0.000 1.427 48 I CB -0.437 37.090 38.000 -0.789 0.000 1.218 48 I HN 0.516 nan 8.210 nan 0.000 0.444 49 G N 0.691 108.724 108.800 -1.279 0.000 2.548 49 G HA2 0.594 4.554 3.960 -0.000 0.000 0.301 49 G HA3 0.594 4.554 3.960 -0.000 0.000 0.301 49 G C -1.632 172.939 174.900 -0.548 0.000 1.349 49 G CA -0.682 43.772 45.100 -1.077 0.000 0.792 49 G HN 0.296 nan 8.290 nan 0.000 0.481 50 R N -0.949 119.561 120.500 0.017 0.000 2.680 50 R HA 0.766 5.106 4.340 -0.000 0.000 0.269 50 R C -1.497 175.017 176.300 0.358 0.000 1.026 50 R CA -0.817 55.465 56.100 0.303 0.000 0.889 50 R CB 1.684 32.283 30.300 0.499 0.000 1.241 50 R HN 0.775 nan 8.270 nan 0.000 0.463 51 I N 0.765 121.553 120.570 0.363 0.000 4.371 51 I HA 0.613 4.783 4.170 -0.000 0.000 0.216 51 I C -2.315 173.910 176.117 0.179 0.000 0.978 51 I CA -1.861 59.591 61.300 0.254 0.000 1.572 51 I CB 2.608 40.711 38.000 0.171 0.000 1.275 51 I HN 0.554 nan 8.210 nan 0.000 0.399 52 P HA 0.345 nan 4.420 nan 0.000 0.448 52 P C 0.556 177.749 177.300 -0.178 0.000 1.005 52 P CA 1.001 63.946 63.100 -0.257 0.000 1.923 52 P CB 0.569 31.884 31.700 -0.641 0.000 1.183 53 A N 0.857 123.544 122.820 -0.222 0.000 1.948 53 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 53 A C 2.063 179.588 177.584 -0.100 0.000 1.177 53 A CA 2.806 54.756 52.037 -0.145 0.000 0.636 53 A CB -1.487 17.411 19.000 -0.169 0.000 0.815 53 A HN 0.325 nan 8.150 nan 0.000 0.449 54 S N -3.062 112.570 115.700 -0.114 0.000 2.523 54 S HA 0.407 4.877 4.470 -0.000 0.000 0.217 54 S C 1.509 176.075 174.600 -0.056 0.000 0.996 54 S CA 1.085 59.239 58.200 -0.076 0.000 0.921 54 S CB -0.002 63.152 63.200 -0.077 0.000 0.829 54 S HN 1.877 nan 8.310 nan 0.000 0.495 55 G N 2.221 110.988 108.800 -0.055 0.000 2.205 55 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.269 55 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.269 55 G C 0.312 175.184 174.900 -0.046 0.000 0.977 55 G CA 0.840 45.923 45.100 -0.029 0.000 0.652 55 G HN 1.260 nan 8.290 nan 0.000 0.539 56 T N 0.127 114.633 114.554 -0.080 0.000 2.814 56 T HA 0.566 4.916 4.350 -0.000 0.000 0.297 56 T C 0.489 175.083 174.700 -0.176 0.000 0.956 56 T CA 0.516 62.538 62.100 -0.130 0.000 1.123 56 T CB 1.656 70.437 68.868 -0.145 0.000 0.902 56 T HN 1.111 nan 8.240 nan 0.000 0.528 57 T N 0.990 115.412 114.554 -0.220 0.000 2.952 57 T HA 0.669 5.019 4.350 -0.000 0.000 0.286 57 T C -1.040 173.423 174.700 -0.395 0.000 1.024 57 T CA -0.895 61.113 62.100 -0.154 0.000 1.029 57 T CB 0.891 69.740 68.868 -0.032 0.000 1.094 57 T HN 0.666 nan 8.240 nan 0.000 0.515 58 Y N -0.483 119.938 120.300 0.201 0.000 2.536 58 Y HA 0.702 5.252 4.550 0.000 0.000 0.347 58 Y C 0.339 176.356 175.900 0.195 0.000 1.000 58 Y CA -0.886 57.344 58.100 0.218 0.000 1.051 58 Y CB 2.698 41.314 38.460 0.259 0.000 1.259 58 Y HN 0.899 nan 8.280 nan 0.000 0.468 59 S N 0.983 116.893 115.700 0.351 0.000 2.562 59 S HA 0.340 4.810 4.470 -0.000 0.000 0.274 59 S C -1.238 173.521 174.600 0.266 0.000 1.160 59 S CA -0.688 57.613 58.200 0.168 0.000 0.933 59 S CB 1.237 64.499 63.200 0.104 0.000 1.100 59 S HN 0.671 nan 8.310 nan 0.000 0.468 60 S N 2.670 118.527 115.700 0.262 0.000 2.549 60 S HA 0.174 4.644 4.470 -0.000 0.000 0.283 60 S C 1.343 176.118 174.600 0.291 0.000 1.320 60 S CA -0.164 58.264 58.200 0.380 0.000 1.058 60 S CB 0.423 63.913 63.200 0.484 0.000 0.882 60 S HN 0.737 nan 8.310 nan 0.000 0.498 61 E N 3.698 124.030 120.200 0.221 0.000 2.086 61 E HA -0.233 4.117 4.350 -0.000 0.000 0.200 61 E C 1.685 178.350 176.600 0.109 0.000 1.012 61 E CA 1.484 57.970 56.400 0.144 0.000 0.812 61 E CB -0.335 29.428 29.700 0.104 0.000 0.743 61 E HN 0.806 nan 8.360 nan 0.000 0.453 62 M N -1.083 118.570 119.600 0.089 0.000 2.617 62 M HA -0.165 4.315 4.480 -0.000 0.000 0.258 62 M C 0.473 176.633 176.300 -0.233 0.000 1.067 62 M CA 1.155 56.403 55.300 -0.086 0.000 1.057 62 M CB -0.040 32.471 32.600 -0.149 0.000 1.397 62 M HN 0.006 nan 8.290 nan 0.000 0.499 63 F N -1.707 118.272 119.950 0.049 0.000 2.825 63 F HA 0.165 4.692 4.527 -0.000 0.000 0.322 63 F C 1.296 177.104 175.800 0.013 0.000 1.127 63 F CA -0.479 57.539 58.000 0.029 0.000 1.164 63 F CB 0.384 39.395 39.000 0.017 0.000 1.101 63 F HN -0.148 nan 8.300 nan 0.000 0.529 64 K N 0.395 120.895 120.400 0.166 0.000 2.283 64 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 64 K C 0.837 177.483 176.600 0.076 0.000 1.048 64 K CA 1.109 57.460 56.287 0.108 0.000 0.948 64 K CB -0.187 32.361 32.500 0.080 0.000 0.742 64 K HN 0.302 nan 8.250 nan 0.000 0.458 65 D N 1.015 121.456 120.400 0.068 0.000 2.146 65 D HA -0.057 4.583 4.640 -0.000 0.000 0.209 65 D C 1.889 178.223 176.300 0.058 0.000 0.973 65 D CA 0.872 54.899 54.000 0.044 0.000 0.860 65 D CB -0.178 40.635 40.800 0.022 0.000 1.015 65 D HN -0.009 nan 8.370 nan 0.000 0.465 66 K N 1.105 121.566 120.400 0.101 0.000 1.978 66 K HA 0.022 4.342 4.320 -0.000 0.000 0.214 66 K C 0.831 177.477 176.600 0.077 0.000 1.049 66 K CA 1.248 57.609 56.287 0.124 0.000 0.939 66 K CB -0.307 32.345 32.500 0.254 0.000 0.721 66 K HN 0.116 nan 8.250 nan 0.000 0.441 67 A N 0.606 123.489 122.820 0.105 0.000 2.290 67 A HA 0.484 4.804 4.320 -0.000 0.000 0.310 67 A C -0.782 176.763 177.584 -0.066 0.000 1.202 67 A CA -0.484 51.525 52.037 -0.046 0.000 0.837 67 A CB 0.825 19.733 19.000 -0.152 0.000 1.139 67 A HN 0.201 nan 8.150 nan 0.000 0.509 68 T N 3.347 117.834 114.554 -0.112 0.000 2.841 68 T HA 0.530 4.880 4.350 -0.000 0.000 0.285 68 T C -0.296 174.332 174.700 -0.120 0.000 0.991 68 T CA -0.350 61.697 62.100 -0.087 0.000 0.966 68 T CB 0.801 69.632 68.868 -0.061 0.000 0.962 68 T HN 0.476 nan 8.240 nan 0.000 0.438 69 L N 3.553 124.725 121.223 -0.085 0.000 2.357 69 L HA 0.779 5.119 4.340 -0.000 0.000 0.273 69 L C 0.555 177.444 176.870 0.032 0.000 1.080 69 L CA -0.694 54.120 54.840 -0.043 0.000 0.803 69 L CB 1.147 43.217 42.059 0.020 0.000 1.174 69 L HN 0.837 nan 8.230 nan 0.000 0.443 70 T N -0.821 113.800 114.554 0.112 0.000 2.769 70 T HA 0.665 5.015 4.350 -0.000 0.000 0.306 70 T C -0.717 174.155 174.700 0.287 0.000 1.400 70 T CA -0.822 61.364 62.100 0.142 0.000 1.007 70 T CB 1.961 70.869 68.868 0.067 0.000 1.392 70 T HN 0.511 nan 8.240 nan 0.000 0.500 71 V N -1.787 118.285 119.914 0.263 0.000 2.808 71 V HA 0.764 4.884 4.120 -0.000 0.000 0.308 71 V C -1.545 174.738 176.094 0.316 0.000 1.099 71 V CA -0.871 61.645 62.300 0.361 0.000 0.920 71 V CB 1.955 33.984 31.823 0.344 0.000 1.014 71 V HN 0.980 nan 8.190 nan 0.000 0.425 72 D N 3.100 123.732 120.400 0.387 0.000 2.494 72 D HA 0.263 4.903 4.640 -0.000 0.000 0.217 72 D C 1.314 177.702 176.300 0.148 0.000 1.153 72 D CA 0.831 54.974 54.000 0.238 0.000 0.954 72 D CB 1.453 42.412 40.800 0.265 0.000 1.034 72 D HN 0.896 nan 8.370 nan 0.000 0.518 73 T N 0.937 115.605 114.554 0.190 0.000 2.746 73 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 73 T C 1.888 176.643 174.700 0.092 0.000 1.039 73 T CA 2.080 64.315 62.100 0.224 0.000 1.142 73 T CB -0.161 68.814 68.868 0.179 0.000 0.866 73 T HN 0.338 nan 8.240 nan 0.000 0.444 74 S N 0.728 116.459 115.700 0.052 0.000 2.500 74 S HA -0.042 4.428 4.470 -0.000 0.000 0.239 74 S C 1.785 176.368 174.600 -0.029 0.000 0.989 74 S CA 1.229 59.437 58.200 0.013 0.000 0.951 74 S CB -0.503 62.705 63.200 0.014 0.000 0.759 74 S HN 0.729 nan 8.310 nan 0.000 0.523 75 S N -0.145 115.516 115.700 -0.065 0.000 3.009 75 S HA 0.314 4.784 4.470 -0.000 0.000 0.254 75 S C -0.041 174.387 174.600 -0.287 0.000 1.004 75 S CA -0.337 57.788 58.200 -0.124 0.000 1.119 75 S CB -0.636 62.526 63.200 -0.063 0.000 1.075 75 S HN 0.309 nan 8.310 nan 0.000 0.618 76 N N 1.120 119.523 118.700 -0.496 0.000 2.740 76 N HA -0.123 4.617 4.740 -0.000 0.000 0.248 76 N C -0.921 173.880 175.510 -1.181 0.000 1.062 76 N CA 1.636 53.980 53.050 -1.177 0.000 0.704 76 N CB -1.870 36.175 38.487 -0.737 0.000 0.968 76 N HN 0.659 nan 8.380 nan 0.000 0.547 77 T N -1.007 113.099 114.554 -0.746 0.000 2.876 77 T HA 0.852 5.202 4.350 -0.000 0.000 0.289 77 T C -0.153 174.433 174.700 -0.191 0.000 1.014 77 T CA -0.253 61.580 62.100 -0.444 0.000 0.986 77 T CB 2.357 70.999 68.868 -0.376 0.000 1.021 77 T HN 0.312 nan 8.240 nan 0.000 0.458 78 A N 2.107 124.835 122.820 -0.153 0.000 2.365 78 A HA 0.869 5.189 4.320 -0.000 0.000 0.318 78 A C -1.726 175.802 177.584 -0.094 0.000 1.091 78 A CA -0.753 51.357 52.037 0.121 0.000 0.763 78 A CB 0.938 20.176 19.000 0.396 0.000 1.248 78 A HN 0.759 nan 8.150 nan 0.000 0.442 79 Y N 0.094 120.513 120.300 0.197 0.000 2.598 79 Y HA 0.751 5.301 4.550 -0.000 0.000 0.340 79 Y C -0.088 175.688 175.900 -0.208 0.000 1.038 79 Y CA -0.979 57.140 58.100 0.031 0.000 1.100 79 Y CB 2.003 40.448 38.460 -0.026 0.000 1.281 79 Y HN 0.683 nan 8.280 nan 0.000 0.488 80 I N 1.364 121.720 120.570 -0.358 0.000 2.569 80 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 80 I C -1.533 174.352 176.117 -0.387 0.000 1.088 80 I CA -0.452 60.483 61.300 -0.608 0.000 1.047 80 I CB 1.911 39.087 38.000 -1.373 0.000 1.237 80 I HN 0.737 nan 8.210 nan 0.000 0.421 81 Q N 7.010 126.647 119.800 -0.271 0.000 2.387 81 Q HA 0.799 5.139 4.340 -0.000 0.000 0.273 81 Q C -1.995 173.900 176.000 -0.175 0.000 1.089 81 Q CA -0.841 54.844 55.803 -0.196 0.000 0.824 81 Q CB 2.381 31.043 28.738 -0.128 0.000 1.367 81 Q HN 0.767 nan 8.270 nan 0.000 0.443 82 L N 2.391 123.625 121.223 0.018 0.000 3.141 82 L HA 0.148 4.488 4.340 -0.000 0.000 0.254 82 L C -0.500 176.392 176.870 0.036 0.000 0.951 82 L CA -0.521 54.338 54.840 0.033 0.000 1.138 82 L CB 1.675 43.752 42.059 0.029 0.000 1.685 82 L HN 0.821 nan 8.230 nan 0.000 0.556 83 S N 0.365 116.089 115.700 0.040 0.000 2.640 83 S HA 0.296 4.766 4.470 -0.000 0.000 0.262 83 S C 1.462 176.096 174.600 0.055 0.000 1.232 83 S CA 0.204 58.426 58.200 0.038 0.000 0.988 83 S CB 1.541 64.759 63.200 0.030 0.000 1.034 83 S HN 0.737 nan 8.310 nan 0.000 0.569 84 S N 0.309 116.040 115.700 0.051 0.000 2.353 84 S HA -0.198 4.272 4.470 -0.000 0.000 0.222 84 S C 1.346 175.992 174.600 0.077 0.000 1.035 84 S CA 1.464 59.703 58.200 0.066 0.000 1.025 84 S CB -1.337 61.895 63.200 0.055 0.000 0.902 84 S HN 0.804 nan 8.310 nan 0.000 0.440 85 E N 1.450 121.687 120.200 0.062 0.000 2.526 85 E HA -0.071 4.279 4.350 -0.000 0.000 0.205 85 E C 0.060 176.715 176.600 0.092 0.000 1.104 85 E CA 0.513 56.952 56.400 0.064 0.000 0.899 85 E CB -0.273 29.451 29.700 0.041 0.000 0.838 85 E HN 0.662 nan 8.360 nan 0.000 0.564 86 D N 0.100 120.573 120.400 0.122 0.000 2.427 86 D HA 0.049 4.689 4.640 -0.000 0.000 0.224 86 D C -0.303 176.133 176.300 0.227 0.000 1.157 86 D CA 0.146 54.263 54.000 0.196 0.000 0.828 86 D CB 0.695 41.609 40.800 0.191 0.000 0.974 86 D HN -0.139 nan 8.370 nan 0.000 0.498 87 S N 0.681 116.476 115.700 0.159 0.000 2.404 87 S HA 0.629 5.099 4.470 -0.000 0.000 0.309 87 S C -0.124 174.544 174.600 0.114 0.000 1.076 87 S CA -0.369 57.924 58.200 0.156 0.000 1.095 87 S CB 1.017 64.295 63.200 0.130 0.000 0.972 87 S HN 0.381 nan 8.310 nan 0.000 0.484 88 A N 3.494 126.385 122.820 0.119 0.000 2.511 88 A HA 0.709 5.029 4.320 -0.000 0.000 0.293 88 A C -1.509 176.027 177.584 -0.081 0.000 1.098 88 A CA -0.637 51.375 52.037 -0.041 0.000 0.643 88 A CB 0.632 19.511 19.000 -0.202 0.000 1.302 88 A HN 0.500 nan 8.150 nan 0.000 0.446 89 V N 0.289 120.072 119.914 -0.218 0.000 2.472 89 V HA 0.531 4.651 4.120 -0.000 0.000 0.290 89 V C -1.368 174.438 176.094 -0.481 0.000 1.037 89 V CA -0.211 61.935 62.300 -0.256 0.000 0.908 89 V CB 1.075 32.702 31.823 -0.327 0.000 0.985 89 V HN 0.662 nan 8.190 nan 0.000 0.454 90 Y N 3.928 124.079 120.300 -0.248 0.000 2.388 90 Y HA 0.618 5.168 4.550 -0.000 0.000 0.328 90 Y C -0.266 175.618 175.900 -0.027 0.000 0.963 90 Y CA -0.623 57.453 58.100 -0.039 0.000 1.240 90 Y CB 1.077 39.587 38.460 0.083 0.000 1.118 90 Y HN 0.492 nan 8.280 nan 0.000 0.484 91 F N 2.378 122.555 119.950 0.378 0.000 2.399 91 F HA 0.633 5.160 4.527 0.000 0.000 0.328 91 F C 0.562 176.390 175.800 0.047 0.000 1.084 91 F CA -1.012 57.159 58.000 0.285 0.000 1.053 91 F CB 0.919 40.183 39.000 0.441 0.000 1.209 91 F HN 0.462 nan 8.300 nan 0.000 0.502 92 c N 0.651 119.122 118.600 -0.214 0.000 2.595 92 c HA 1.028 5.598 4.570 -0.000 0.000 0.338 92 c C -0.464 173.324 174.090 -0.502 0.000 1.219 92 c CA -0.970 54.827 56.329 -0.888 0.000 1.811 92 c CB 0.796 42.293 42.510 -1.689 0.000 2.313 92 c HN 1.190 nan 8.230 nan 0.000 0.499 93 A N 1.398 123.851 122.820 -0.612 0.000 2.582 93 A HA 0.721 5.041 4.320 -0.000 0.000 0.297 93 A C -0.881 176.437 177.584 -0.444 0.000 1.059 93 A CA -0.497 51.136 52.037 -0.673 0.000 0.705 93 A CB 0.932 18.997 19.000 -1.559 0.000 1.279 93 A HN 1.077 nan 8.150 nan 0.000 0.404 94 R N 1.422 121.751 120.500 -0.286 0.000 2.389 94 R HA 0.583 4.923 4.340 -0.000 0.000 0.295 94 R C -0.014 176.199 176.300 -0.145 0.000 1.075 94 R CA 0.318 56.325 56.100 -0.156 0.000 1.005 94 R CB 0.845 31.041 30.300 -0.173 0.000 0.987 94 R HN 1.072 nan 8.270 nan 0.000 0.452 95 A N 4.030 126.834 122.820 -0.026 0.000 2.276 95 A HA 0.178 4.498 4.320 -0.000 0.000 0.316 95 A C -0.621 177.057 177.584 0.156 0.000 1.229 95 A CA -0.749 51.310 52.037 0.036 0.000 0.851 95 A CB 1.033 20.082 19.000 0.081 0.000 1.165 95 A HN 0.815 nan 8.150 nan 0.000 0.513 96 D N 0.372 120.841 120.400 0.115 0.000 2.362 96 D HA 0.248 4.888 4.640 -0.000 0.000 0.238 96 D C -0.819 175.687 176.300 0.343 0.000 1.212 96 D CA 0.789 54.928 54.000 0.231 0.000 0.902 96 D CB 0.243 41.107 40.800 0.106 0.000 1.180 96 D HN 0.453 nan 8.370 nan 0.000 0.445 97 Y N -0.012 120.440 120.300 0.253 0.000 2.562 97 Y HA 0.541 5.091 4.550 0.000 0.000 0.343 97 Y C 0.495 176.452 175.900 0.095 0.000 1.025 97 Y CA 0.631 58.805 58.100 0.124 0.000 1.082 97 Y CB 1.869 40.352 38.460 0.038 0.000 1.264 97 Y HN 0.676 nan 8.280 nan 0.000 0.478 98 G N 2.062 110.623 108.800 -0.397 0.000 2.541 98 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.686 98 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.686 98 G C -0.767 174.081 174.900 -0.087 0.000 1.286 98 G CA -0.595 44.397 45.100 -0.180 0.000 0.894 98 G HN 0.833 nan 8.290 nan 0.000 0.575 99 F N 0.309 120.184 119.950 -0.125 0.000 2.488 99 F HA 0.148 4.675 4.527 -0.000 0.000 0.305 99 F C 1.775 177.538 175.800 -0.063 0.000 1.415 99 F CA 0.959 58.908 58.000 -0.085 0.000 1.479 99 F CB -0.365 38.605 39.000 -0.049 0.000 1.183 99 F HN 0.339 nan 8.300 nan 0.000 0.601 100 M N 1.681 121.262 119.600 -0.032 0.000 3.436 100 M HA 0.055 4.535 4.480 -0.000 0.000 0.240 100 M C 1.103 177.356 176.300 -0.078 0.000 1.469 100 M CA -0.039 55.194 55.300 -0.112 0.000 1.622 100 M CB -0.472 32.053 32.600 -0.125 0.000 1.098 100 M HN 0.225 nan 8.290 nan 0.000 0.568 101 D N 0.752 121.075 120.400 -0.127 0.000 2.178 101 D HA -0.156 4.484 4.640 -0.000 0.000 0.202 101 D C -0.485 175.512 176.300 -0.504 0.000 0.974 101 D CA 1.384 55.217 54.000 -0.277 0.000 0.841 101 D CB -0.278 40.315 40.800 -0.346 0.000 0.953 101 D HN 0.414 nan 8.370 nan 0.000 0.478 102 Y N -1.790 118.468 120.300 -0.070 0.000 2.477 102 Y HA 0.477 5.027 4.550 -0.000 0.000 0.347 102 Y C -0.753 175.104 175.900 -0.071 0.000 0.981 102 Y CA -1.349 56.764 58.100 0.022 0.000 1.033 102 Y CB 1.472 39.901 38.460 -0.052 0.000 1.245 102 Y HN -0.223 nan 8.280 nan 0.000 0.455 103 W N 0.384 121.745 121.300 0.101 0.000 2.820 103 W HA 0.734 5.394 4.660 -0.000 0.000 0.350 103 W C 0.278 176.842 176.519 0.075 0.000 1.116 103 W CA -1.207 56.166 57.345 0.047 0.000 1.146 103 W CB 1.212 30.662 29.460 -0.017 0.000 1.433 103 W HN 0.684 nan 8.180 nan 0.000 0.561 104 G N 0.092 109.097 108.800 0.342 0.000 2.528 104 G HA2 0.300 4.260 3.960 -0.000 0.000 0.289 104 G HA3 0.300 4.260 3.960 -0.000 0.000 0.289 104 G C -0.089 175.033 174.900 0.370 0.000 1.192 104 G CA -0.429 44.829 45.100 0.265 0.000 0.921 104 G HN 0.515 nan 8.290 nan 0.000 0.512 105 Q N -0.520 119.429 119.800 0.249 0.000 2.482 105 Q HA 0.337 4.677 4.340 -0.000 0.000 0.209 105 Q C 1.182 177.326 176.000 0.241 0.000 0.961 105 Q CA 0.943 56.879 55.803 0.222 0.000 0.945 105 Q CB 0.220 29.033 28.738 0.125 0.000 1.012 105 Q HN 1.157 nan 8.270 nan 0.000 0.515 106 G N -0.662 108.272 108.800 0.223 0.000 2.692 106 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.686 106 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.686 106 G C -0.631 174.238 174.900 -0.052 0.000 1.243 106 G CA -0.597 44.387 45.100 -0.193 0.000 0.782 106 G HN 0.007 nan 8.290 nan 0.000 0.625 107 T N 0.778 115.293 114.554 -0.064 0.000 2.937 107 T HA 0.627 4.977 4.350 -0.000 0.000 0.297 107 T C 0.015 174.743 174.700 0.047 0.000 0.991 107 T CA 0.244 62.363 62.100 0.031 0.000 0.990 107 T CB 1.650 70.577 68.868 0.098 0.000 0.991 107 T HN 1.257 nan 8.240 nan 0.000 0.440 108 S N 2.642 118.359 115.700 0.028 0.000 2.480 108 S HA 0.670 5.140 4.470 -0.000 0.000 0.286 108 S C -0.501 174.149 174.600 0.085 0.000 1.180 108 S CA -0.478 57.751 58.200 0.047 0.000 1.075 108 S CB 0.333 63.534 63.200 0.002 0.000 0.996 108 S HN 0.492 nan 8.310 nan 0.000 0.487 109 V N 5.303 125.311 119.914 0.157 0.000 2.443 109 V HA 0.412 4.532 4.120 -0.000 0.000 0.293 109 V C -0.280 175.898 176.094 0.139 0.000 1.021 109 V CA -0.736 61.641 62.300 0.129 0.000 0.848 109 V CB 1.794 33.681 31.823 0.105 0.000 0.998 109 V HN 0.958 nan 8.190 nan 0.000 0.424 110 T N 4.048 118.662 114.554 0.100 0.000 2.767 110 T HA 0.495 4.845 4.350 -0.000 0.000 0.284 110 T C -0.354 174.429 174.700 0.139 0.000 0.973 110 T CA -0.390 61.782 62.100 0.120 0.000 0.996 110 T CB 1.723 70.644 68.868 0.088 0.000 0.927 110 T HN 0.530 nan 8.240 nan 0.000 0.456 111 V N 4.070 124.071 119.914 0.145 0.000 2.326 111 V HA 0.804 4.924 4.120 -0.000 0.000 0.281 111 V C -0.565 175.607 176.094 0.130 0.000 1.015 111 V CA 0.028 62.400 62.300 0.121 0.000 0.823 111 V CB 0.130 32.008 31.823 0.092 0.000 1.009 111 V HN 1.183 nan 8.190 nan 0.000 0.436 112 S N 3.322 119.103 115.700 0.136 0.000 2.663 112 S HA 0.309 4.779 4.470 -0.000 0.000 0.264 112 S C 0.450 175.073 174.600 0.038 0.000 1.112 112 S CA 0.164 58.422 58.200 0.097 0.000 0.823 112 S CB 1.020 64.312 63.200 0.153 0.000 1.111 112 S HN 0.634 nan 8.310 nan 0.000 0.476 113 S N 0.381 116.047 115.700 -0.056 0.000 2.345 113 S HA 0.318 4.788 4.470 -0.000 0.000 0.219 113 S C 1.251 175.737 174.600 -0.190 0.000 1.031 113 S CA 0.824 58.962 58.200 -0.104 0.000 0.984 113 S CB -1.133 61.999 63.200 -0.114 0.000 0.874 113 S HN 1.388 nan 8.310 nan 0.000 0.451 114 A N 2.114 124.679 122.820 -0.424 0.000 2.587 114 A HA 0.213 4.533 4.320 -0.000 0.000 0.233 114 A C 0.383 177.792 177.584 -0.291 0.000 1.049 114 A CA 0.103 51.815 52.037 -0.542 0.000 0.754 114 A CB -0.008 18.290 19.000 -1.170 0.000 0.977 114 A HN 0.527 nan 8.150 nan 0.000 0.509 115 K N 0.845 121.163 120.400 -0.137 0.000 2.159 115 K HA 0.295 4.615 4.320 -0.000 0.000 0.242 115 K C 0.245 176.917 176.600 0.120 0.000 1.043 115 K CA 0.327 56.616 56.287 0.004 0.000 0.856 115 K CB -0.072 32.434 32.500 0.010 0.000 1.072 115 K HN 0.540 nan 8.250 nan 0.000 0.514 116 T N 1.872 116.524 114.554 0.163 0.000 2.739 116 T HA 0.152 4.502 4.350 -0.000 0.000 0.298 116 T C -0.644 174.185 174.700 0.216 0.000 0.929 116 T CA -0.399 61.847 62.100 0.245 0.000 1.014 116 T CB -0.169 68.812 68.868 0.188 0.000 0.914 116 T HN 0.368 nan 8.240 nan 0.000 0.509 117 T N 3.585 118.299 114.554 0.266 0.000 2.781 117 T HA 0.544 4.894 4.350 -0.000 0.000 0.305 117 T C 0.626 175.447 174.700 0.200 0.000 1.001 117 T CA -0.724 61.494 62.100 0.196 0.000 0.950 117 T CB 0.782 69.749 68.868 0.165 0.000 0.955 117 T HN 0.674 nan 8.240 nan 0.000 0.471 118 A N 5.623 128.540 122.820 0.162 0.000 2.445 118 A HA 0.557 4.877 4.320 -0.000 0.000 0.242 118 A C -2.142 175.455 177.584 0.022 0.000 1.075 118 A CA -1.219 50.889 52.037 0.118 0.000 0.777 118 A CB -0.192 18.877 19.000 0.114 0.000 1.013 118 A HN 0.521 nan 8.150 nan 0.000 0.493 119 P HA 0.382 nan 4.420 nan 0.000 0.296 119 P C -2.822 174.399 177.300 -0.132 0.000 1.306 119 P CA -1.783 61.270 63.100 -0.078 0.000 0.818 119 P CB 0.725 32.293 31.700 -0.221 0.000 0.969 120 P HA 0.070 nan 4.420 nan 0.000 0.271 120 P C -0.615 176.335 177.300 -0.583 0.000 1.216 120 P CA 0.028 62.901 63.100 -0.379 0.000 0.771 120 P CB 0.676 32.178 31.700 -0.330 0.000 0.864 121 V N 5.214 124.727 119.914 -0.669 0.000 2.531 121 V HA 0.531 4.651 4.120 -0.000 0.000 0.301 121 V C -1.756 174.035 176.094 -0.505 0.000 1.034 121 V CA -0.634 61.365 62.300 -0.501 0.000 0.865 121 V CB 0.923 32.580 31.823 -0.277 0.000 0.995 121 V HN 0.320 nan 8.190 nan 0.000 0.424 122 Y N 6.005 126.297 120.300 -0.012 0.000 2.376 122 Y HA 0.690 5.240 4.550 -0.000 0.000 0.340 122 Y C -2.370 173.535 175.900 0.009 0.000 0.965 122 Y CA -2.878 55.224 58.100 0.004 0.000 1.078 122 Y CB 2.019 40.487 38.460 0.014 0.000 1.193 122 Y HN 0.502 nan 8.280 nan 0.000 0.452 123 P HA 0.240 nan 4.420 nan 0.000 0.272 123 P C -0.752 176.614 177.300 0.110 0.000 1.223 123 P CA -0.195 62.975 63.100 0.117 0.000 0.784 123 P CB 0.803 32.568 31.700 0.108 0.000 0.923 124 L N 1.183 122.455 121.223 0.081 0.000 2.495 124 L HA 0.493 4.833 4.340 -0.000 0.000 0.248 124 L C 0.355 177.204 176.870 -0.035 0.000 1.229 124 L CA -0.705 54.159 54.840 0.041 0.000 0.942 124 L CB 0.628 42.719 42.059 0.053 0.000 1.242 124 L HN 0.355 nan 8.230 nan 0.000 0.484 125 A N 2.516 125.318 122.820 -0.030 0.000 2.351 125 A HA 0.677 4.997 4.320 -0.000 0.000 0.257 125 A C -2.229 175.339 177.584 -0.026 0.000 1.087 125 A CA -0.989 50.993 52.037 -0.092 0.000 0.798 125 A CB -0.167 18.898 19.000 0.109 0.000 1.033 125 A HN 0.328 nan 8.150 nan 0.000 0.488 126 P HA 0.145 nan 4.420 nan 0.000 0.269 126 P C 0.079 177.416 177.300 0.061 0.000 1.215 126 P CA -0.288 62.826 63.100 0.023 0.000 0.780 126 P CB 0.398 32.141 31.700 0.072 0.000 0.898 127 V N 3.818 123.755 119.914 0.038 0.000 2.726 127 V HA -0.161 3.959 4.120 -0.000 0.000 0.304 127 V C 0.430 176.556 176.094 0.054 0.000 1.115 127 V CA -0.091 62.232 62.300 0.038 0.000 1.264 127 V CB -0.239 31.598 31.823 0.023 0.000 0.867 127 V HN 0.834 nan 8.190 nan 0.000 0.498 128 C N 7.878 127.208 119.300 0.050 0.000 2.669 128 C HA 0.612 5.072 4.460 -0.000 0.000 0.380 128 C C 0.843 175.856 174.990 0.037 0.000 1.145 128 C CA 0.339 59.387 59.018 0.049 0.000 1.349 128 C CB -2.611 25.153 27.740 0.041 0.000 1.941 128 C HN 1.803 nan 8.230 nan 0.000 0.559 129 G N 6.004 114.829 108.800 0.041 0.000 2.141 129 G HA2 0.115 4.075 3.960 -0.000 0.000 0.177 129 G HA3 0.115 4.075 3.960 -0.000 0.000 0.177 129 G C -1.398 173.524 174.900 0.036 0.000 1.510 129 G CA -0.648 44.471 45.100 0.032 0.000 1.082 129 G HN 0.614 nan 8.290 nan 0.000 0.622 130 D N 1.203 121.625 120.400 0.038 0.000 2.217 130 D HA 0.640 5.280 4.640 -0.000 0.000 0.243 130 D C 0.757 177.077 176.300 0.033 0.000 1.054 130 D CA -0.057 53.969 54.000 0.045 0.000 0.838 130 D CB 2.619 43.455 40.800 0.060 0.000 1.162 130 D HN 0.291 nan 8.370 nan 0.000 0.472 131 T N 0.782 115.354 114.554 0.030 0.000 4.042 131 T HA 0.110 4.460 4.350 -0.000 0.000 0.252 131 T C 0.311 175.023 174.700 0.020 0.000 0.951 131 T CA 0.139 62.252 62.100 0.022 0.000 1.528 131 T CB 0.018 68.896 68.868 0.017 0.000 2.404 131 T HN 0.406 nan 8.240 nan 0.000 0.398 132 T N 0.936 115.500 114.554 0.016 0.000 2.934 132 T HA 0.234 4.584 4.350 -0.000 0.000 0.321 132 T C 1.474 176.184 174.700 0.017 0.000 1.080 132 T CA 0.060 62.168 62.100 0.014 0.000 1.132 132 T CB 0.205 69.079 68.868 0.009 0.000 1.039 132 T HN 0.664 nan 8.240 nan 0.000 0.543 133 G N 1.838 110.647 108.800 0.014 0.000 2.448 133 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.219 133 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.219 133 G C 0.735 175.644 174.900 0.014 0.000 1.127 133 G CA 0.529 45.637 45.100 0.015 0.000 0.766 133 G HN 0.857 nan 8.290 nan 0.000 0.552 134 S N -0.714 114.992 115.700 0.010 0.000 2.713 134 S HA 0.511 4.981 4.470 -0.000 0.000 0.283 134 S C 0.424 175.025 174.600 0.002 0.000 1.161 134 S CA -0.095 58.108 58.200 0.005 0.000 0.999 134 S CB 1.506 64.707 63.200 0.001 0.000 1.039 134 S HN 0.298 nan 8.310 nan 0.000 0.548 135 S N 0.289 115.985 115.700 -0.007 0.000 3.609 135 S HA -0.093 4.377 4.470 -0.000 0.000 0.244 135 S C 0.030 174.616 174.600 -0.024 0.000 0.742 135 S CA 0.012 58.199 58.200 -0.023 0.000 1.380 135 S CB -1.413 61.767 63.200 -0.034 0.000 1.370 135 S HN 0.645 nan 8.310 nan 0.000 0.411 136 V N 3.797 123.704 119.914 -0.011 0.000 2.583 136 V HA 0.246 4.366 4.120 -0.000 0.000 0.287 136 V C 0.936 176.979 176.094 -0.084 0.000 1.051 136 V CA -0.054 62.238 62.300 -0.014 0.000 1.010 136 V CB 1.810 33.664 31.823 0.052 0.000 0.988 136 V HN 0.691 nan 8.190 nan 0.000 0.478 137 T N 6.730 121.221 114.554 -0.106 0.000 2.767 137 T HA 0.536 4.886 4.350 -0.000 0.000 0.284 137 T C -0.496 174.068 174.700 -0.226 0.000 0.973 137 T CA -0.353 61.646 62.100 -0.168 0.000 0.996 137 T CB 0.715 69.519 68.868 -0.107 0.000 0.927 137 T HN 0.182 nan 8.240 nan 0.000 0.456 138 L N 2.233 123.255 121.223 -0.336 0.000 2.304 138 L HA 0.942 5.282 4.340 -0.000 0.000 0.268 138 L C 0.770 177.502 176.870 -0.230 0.000 1.010 138 L CA -0.499 54.121 54.840 -0.366 0.000 0.813 138 L CB 1.430 43.170 42.059 -0.532 0.000 1.315 138 L HN 0.827 nan 8.230 nan 0.000 0.445 139 G N -0.979 107.810 108.800 -0.020 0.000 2.660 139 G HA2 0.550 4.510 3.960 -0.000 0.000 0.290 139 G HA3 0.550 4.510 3.960 -0.000 0.000 0.290 139 G C -2.153 172.950 174.900 0.339 0.000 1.432 139 G CA -0.313 44.907 45.100 0.200 0.000 0.807 139 G HN 0.616 nan 8.290 nan 0.000 0.485 140 c N 0.828 119.619 118.600 0.318 0.000 2.608 140 c HA 0.698 5.268 4.570 -0.000 0.000 0.325 140 c C -1.123 173.037 174.090 0.116 0.000 1.147 140 c CA -0.738 55.687 56.329 0.160 0.000 1.359 140 c CB 0.943 43.441 42.510 -0.021 0.000 1.912 140 c HN 0.710 nan 8.230 nan 0.000 0.466 141 L N 6.700 127.986 121.223 0.105 0.000 2.298 141 L HA 0.675 5.015 4.340 -0.000 0.000 0.284 141 L C -0.764 176.154 176.870 0.081 0.000 1.013 141 L CA 0.018 54.940 54.840 0.137 0.000 0.824 141 L CB 1.484 43.684 42.059 0.236 0.000 1.221 141 L HN 0.526 nan 8.230 nan 0.000 0.418 142 V N 5.991 125.939 119.914 0.056 0.000 2.313 142 V HA 0.451 4.571 4.120 -0.000 0.000 0.278 142 V C 0.101 176.276 176.094 0.134 0.000 1.017 142 V CA -0.750 61.541 62.300 -0.015 0.000 0.823 142 V CB 1.525 33.266 31.823 -0.135 0.000 1.010 142 V HN 0.681 nan 8.190 nan 0.000 0.443 143 K N 3.047 123.532 120.400 0.142 0.000 2.259 143 K HA 0.663 4.983 4.320 -0.000 0.000 0.249 143 K C 0.638 177.383 176.600 0.242 0.000 0.942 143 K CA 0.040 56.466 56.287 0.232 0.000 0.816 143 K CB 1.820 34.482 32.500 0.270 0.000 1.155 143 K HN 0.964 nan 8.250 nan 0.000 0.428 144 G N 3.327 112.260 108.800 0.221 0.000 2.351 144 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.297 144 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.297 144 G C -0.865 174.149 174.900 0.190 0.000 1.054 144 G CA 0.997 46.185 45.100 0.147 0.000 1.123 144 G HN 0.615 nan 8.290 nan 0.000 0.512 145 Y N -1.738 118.602 120.300 0.066 0.000 2.630 145 Y HA 0.901 5.451 4.550 -0.000 0.000 0.337 145 Y C -0.606 175.441 175.900 0.245 0.000 1.051 145 Y CA -3.526 54.586 58.100 0.020 0.000 1.121 145 Y CB 1.484 39.796 38.460 -0.246 0.000 1.299 145 Y HN 0.445 nan 8.280 nan 0.000 0.498 146 F N 2.276 122.303 119.950 0.128 0.000 2.654 146 F HA 0.617 5.144 4.527 -0.000 0.000 0.314 146 F C -3.018 172.990 175.800 0.346 0.000 1.116 146 F CA -1.824 56.287 58.000 0.186 0.000 1.017 146 F CB 2.334 41.379 39.000 0.075 0.000 1.285 146 F HN 0.466 nan 8.300 nan 0.000 0.448 147 P HA 0.269 nan 4.420 nan 0.000 0.304 147 P C -1.236 175.978 177.300 -0.143 0.000 1.310 147 P CA -0.411 62.352 63.100 -0.563 0.000 0.796 147 P CB 0.971 32.427 31.700 -0.406 0.000 1.297 148 E N 0.512 120.494 120.200 -0.364 0.000 2.415 148 E HA 0.374 4.724 4.350 -0.000 0.000 0.262 148 E C -0.880 175.679 176.600 -0.069 0.000 1.038 148 E CA 0.707 56.881 56.400 -0.377 0.000 0.921 148 E CB -0.360 28.940 29.700 -0.667 0.000 0.950 148 E HN 0.617 nan 8.360 nan 0.000 0.438 149 S N 1.312 117.027 115.700 0.025 0.000 2.721 149 S HA 0.001 4.471 4.470 -0.000 0.000 0.544 149 S C -1.090 173.557 174.600 0.077 0.000 0.697 149 S CA -0.318 57.894 58.200 0.020 0.000 1.573 149 S CB -1.642 61.553 63.200 -0.008 0.000 1.130 149 S HN 1.155 nan 8.310 nan 0.000 0.465 150 V N 2.704 122.610 119.914 -0.014 0.000 2.841 150 V HA 0.890 5.010 4.120 -0.000 0.000 0.310 150 V C -0.137 175.904 176.094 -0.088 0.000 1.090 150 V CA 0.126 62.374 62.300 -0.087 0.000 0.930 150 V CB 2.311 33.922 31.823 -0.353 0.000 1.014 150 V HN 1.216 nan 8.190 nan 0.000 0.425 151 T N 8.154 122.660 114.554 -0.080 0.000 2.767 151 T HA 0.605 4.955 4.350 -0.000 0.000 0.288 151 T C -0.809 173.821 174.700 -0.117 0.000 0.963 151 T CA -0.211 61.843 62.100 -0.077 0.000 1.019 151 T CB 1.029 69.862 68.868 -0.057 0.000 0.923 151 T HN 0.660 nan 8.240 nan 0.000 0.468 152 L N 5.093 126.245 121.223 -0.120 0.000 2.406 152 L HA 0.720 5.060 4.340 -0.000 0.000 0.272 152 L C -1.789 174.962 176.870 -0.199 0.000 0.980 152 L CA -1.047 53.676 54.840 -0.195 0.000 0.831 152 L CB 1.074 43.034 42.059 -0.165 0.000 1.253 152 L HN 0.458 nan 8.230 nan 0.000 0.406 153 L N 4.388 125.432 121.223 -0.298 0.000 2.283 153 L HA 0.695 5.035 4.340 -0.000 0.000 0.259 153 L C -1.504 175.137 176.870 -0.381 0.000 1.027 153 L CA -0.172 54.547 54.840 -0.202 0.000 0.828 153 L CB 2.368 44.371 42.059 -0.093 0.000 1.380 153 L HN 0.611 nan 8.230 nan 0.000 0.425 154 W N 1.860 123.147 121.300 -0.021 0.000 2.619 154 W HA 0.439 5.099 4.660 -0.000 0.000 0.327 154 W C -0.154 176.358 176.519 -0.012 0.000 1.027 154 W CA -0.563 56.770 57.345 -0.021 0.000 1.233 154 W CB 0.940 30.382 29.460 -0.030 0.000 1.370 154 W HN 0.449 nan 8.180 nan 0.000 0.453 155 N N 2.094 120.903 118.700 0.181 0.000 2.667 155 N HA -0.231 4.509 4.740 -0.000 0.000 0.263 155 N C 0.252 175.806 175.510 0.074 0.000 1.038 155 N CA 1.507 54.624 53.050 0.112 0.000 0.749 155 N CB -1.686 36.872 38.487 0.119 0.000 0.892 155 N HN 0.569 nan 8.380 nan 0.000 0.546 156 S N -2.089 113.634 115.700 0.040 0.000 3.365 156 S HA -0.176 4.294 4.470 -0.000 0.000 0.377 156 S C 1.531 176.151 174.600 0.034 0.000 1.043 156 S CA 2.054 60.267 58.200 0.021 0.000 1.101 156 S CB -1.527 61.683 63.200 0.016 0.000 0.900 156 S HN 1.676 nan 8.310 nan 0.000 0.480 157 G N -0.407 108.430 108.800 0.062 0.000 2.199 157 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.254 157 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.254 157 G C 1.065 176.003 174.900 0.064 0.000 0.982 157 G CA 0.959 46.100 45.100 0.068 0.000 0.632 157 G HN 1.585 nan 8.290 nan 0.000 0.529 158 S N -0.160 115.576 115.700 0.060 0.000 2.383 158 S HA 0.103 4.573 4.470 -0.000 0.000 0.229 158 S C 1.317 175.944 174.600 0.046 0.000 1.030 158 S CA 1.148 59.376 58.200 0.047 0.000 1.002 158 S CB -0.259 62.967 63.200 0.043 0.000 0.829 158 S HN 0.748 nan 8.310 nan 0.000 0.467 159 L N 2.729 123.992 121.223 0.067 0.000 2.363 159 L HA 0.307 4.647 4.340 -0.000 0.000 0.286 159 L C 0.796 177.692 176.870 0.044 0.000 1.106 159 L CA -0.554 54.310 54.840 0.039 0.000 0.859 159 L CB 0.623 42.697 42.059 0.026 0.000 1.223 159 L HN 0.282 nan 8.230 nan 0.000 0.446 160 S N 0.298 116.008 115.700 0.017 0.000 2.541 160 S HA 0.024 4.494 4.470 -0.000 0.000 0.219 160 S C 0.893 175.483 174.600 -0.018 0.000 1.025 160 S CA -0.011 58.200 58.200 0.019 0.000 0.917 160 S CB -0.003 63.206 63.200 0.017 0.000 0.859 160 S HN 0.680 nan 8.310 nan 0.000 0.584 161 S N 1.193 116.874 115.700 -0.031 0.000 2.573 161 S HA 0.454 4.924 4.470 -0.000 0.000 0.277 161 S C 1.193 175.728 174.600 -0.108 0.000 1.346 161 S CA 0.048 58.217 58.200 -0.051 0.000 1.034 161 S CB 0.018 63.194 63.200 -0.040 0.000 0.879 161 S HN 1.518 nan 8.310 nan 0.000 0.528 162 G N 0.029 108.745 108.800 -0.139 0.000 2.176 162 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.252 162 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.252 162 G C -0.163 174.505 174.900 -0.387 0.000 1.024 162 G CA 0.037 44.988 45.100 -0.248 0.000 0.755 162 G HN 1.177 nan 8.290 nan 0.000 0.507 163 V N 0.248 119.972 119.914 -0.316 0.000 2.495 163 V HA 0.588 4.708 4.120 -0.000 0.000 0.298 163 V C -0.075 175.930 176.094 -0.149 0.000 1.031 163 V CA -0.829 61.303 62.300 -0.279 0.000 0.871 163 V CB 1.790 33.573 31.823 -0.067 0.000 0.988 163 V HN 0.427 nan 8.190 nan 0.000 0.432 164 H N 1.734 120.772 119.070 -0.053 0.000 2.860 164 H HA 0.412 4.968 4.556 0.000 0.000 0.312 164 H C -0.465 174.813 175.328 -0.084 0.000 0.995 164 H CA -0.611 55.339 56.048 -0.164 0.000 1.311 164 H CB 1.427 31.014 29.762 -0.292 0.000 1.478 164 H HN 0.576 nan 8.280 nan 0.000 0.508 165 T N 4.047 118.630 114.554 0.048 0.000 2.806 165 T HA 0.220 4.570 4.350 -0.000 0.000 0.290 165 T C -0.100 174.570 174.700 -0.049 0.000 0.966 165 T CA -0.332 61.826 62.100 0.098 0.000 1.060 165 T CB 0.417 69.342 68.868 0.096 0.000 0.927 165 T HN 0.222 nan 8.240 nan 0.000 0.485 166 F N 3.961 123.966 119.950 0.092 0.000 2.403 166 F HA 0.429 4.956 4.527 -0.000 0.000 0.326 166 F C -1.554 174.278 175.800 0.053 0.000 1.081 166 F CA -2.424 55.615 58.000 0.065 0.000 1.041 166 F CB 0.812 39.854 39.000 0.070 0.000 1.234 166 F HN 0.343 nan 8.300 nan 0.000 0.503 167 P HA 0.144 nan 4.420 nan 0.000 0.268 167 P C -0.893 176.506 177.300 0.165 0.000 1.204 167 P CA -0.187 63.000 63.100 0.144 0.000 0.768 167 P CB 0.699 32.469 31.700 0.116 0.000 0.842 168 A N 3.122 126.014 122.820 0.121 0.000 2.346 168 A HA 0.431 4.751 4.320 -0.000 0.000 0.252 168 A C -0.159 177.525 177.584 0.166 0.000 1.089 168 A CA -0.295 51.829 52.037 0.145 0.000 0.797 168 A CB 0.401 19.449 19.000 0.081 0.000 1.047 168 A HN 0.483 nan 8.150 nan 0.000 0.494 169 V N 1.594 121.637 119.914 0.216 0.000 2.925 169 V HA 0.582 4.702 4.120 -0.000 0.000 0.311 169 V C -1.469 174.750 176.094 0.207 0.000 1.104 169 V CA -0.783 61.641 62.300 0.206 0.000 0.954 169 V CB 1.885 33.777 31.823 0.116 0.000 1.022 169 V HN 0.928 nan 8.190 nan 0.000 0.427 170 L N 5.984 127.266 121.223 0.098 0.000 2.275 170 L HA 0.540 4.880 4.340 -0.000 0.000 0.288 170 L C 0.635 177.462 176.870 -0.072 0.000 1.046 170 L CA 0.860 55.612 54.840 -0.147 0.000 0.805 170 L CB 1.411 43.297 42.059 -0.288 0.000 1.193 170 L HN 0.919 nan 8.230 nan 0.000 0.426 171 Q N 2.310 122.063 119.800 -0.079 0.000 2.579 171 Q HA 0.113 4.453 4.340 -0.000 0.000 0.198 171 Q C 0.946 176.918 176.000 -0.048 0.000 0.769 171 Q CA 0.498 56.278 55.803 -0.039 0.000 0.861 171 Q CB 0.048 28.779 28.738 -0.012 0.000 1.227 171 Q HN 0.611 nan 8.270 nan 0.000 0.615 172 S N 0.535 116.203 115.700 -0.053 0.000 2.294 172 S HA 0.069 4.539 4.470 -0.000 0.000 0.203 172 S C 0.755 175.307 174.600 -0.081 0.000 1.022 172 S CA 1.058 59.227 58.200 -0.053 0.000 0.955 172 S CB -0.075 63.100 63.200 -0.042 0.000 0.943 172 S HN 0.420 nan 8.310 nan 0.000 0.472 173 D N 0.120 120.455 120.400 -0.109 0.000 2.822 173 D HA 0.512 5.152 4.640 -0.000 0.000 0.327 173 D C -1.459 174.723 176.300 -0.198 0.000 1.577 173 D CA -0.067 53.837 54.000 -0.160 0.000 0.785 173 D CB 0.765 41.459 40.800 -0.177 0.000 1.199 173 D HN 0.143 nan 8.370 nan 0.000 0.443 174 L N 0.367 121.492 121.223 -0.165 0.000 2.424 174 L HA 0.431 4.771 4.340 -0.000 0.000 0.258 174 L C -1.287 175.460 176.870 -0.204 0.000 0.995 174 L CA -0.791 53.975 54.840 -0.123 0.000 0.821 174 L CB 1.695 43.727 42.059 -0.046 0.000 1.383 174 L HN -0.174 nan 8.230 nan 0.000 0.410 175 Y N 0.718 120.888 120.300 -0.215 0.000 2.310 175 Y HA 0.674 5.224 4.550 -0.000 0.000 0.326 175 Y C 0.276 175.954 175.900 -0.370 0.000 1.151 175 Y CA -0.300 57.507 58.100 -0.489 0.000 1.195 175 Y CB 1.801 39.574 38.460 -1.145 0.000 1.210 175 Y HN 0.439 nan 8.280 nan 0.000 0.483 176 T N 5.093 119.733 114.554 0.143 0.000 2.993 176 T HA 0.618 4.968 4.350 -0.000 0.000 0.312 176 T C -1.548 173.322 174.700 0.282 0.000 1.115 176 T CA -0.683 61.576 62.100 0.264 0.000 1.027 176 T CB 1.079 70.043 68.868 0.160 0.000 1.116 176 T HN 0.605 nan 8.240 nan 0.000 0.464 177 L N 2.031 123.438 121.223 0.308 0.000 2.479 177 L HA 0.949 5.289 4.340 -0.000 0.000 0.255 177 L C -1.405 175.565 176.870 0.167 0.000 1.026 177 L CA -0.554 54.423 54.840 0.229 0.000 0.842 177 L CB 2.235 44.441 42.059 0.246 0.000 1.444 177 L HN 0.759 nan 8.230 nan 0.000 0.409 178 S N 1.004 116.811 115.700 0.178 0.000 2.541 178 S HA 0.722 5.192 4.470 -0.000 0.000 0.271 178 S C -0.982 173.822 174.600 0.339 0.000 1.133 178 S CA -0.654 57.652 58.200 0.177 0.000 0.876 178 S CB 1.644 64.893 63.200 0.081 0.000 1.105 178 S HN 0.792 nan 8.310 nan 0.000 0.470 179 S N 0.831 116.733 115.700 0.336 0.000 2.600 179 S HA 0.887 5.357 4.470 -0.000 0.000 0.300 179 S C -0.558 174.358 174.600 0.526 0.000 1.087 179 S CA -0.250 58.236 58.200 0.477 0.000 0.965 179 S CB 1.545 65.015 63.200 0.450 0.000 1.089 179 S HN 1.423 nan 8.310 nan 0.000 0.496 180 S N 1.494 117.451 115.700 0.429 0.000 2.632 180 S HA 0.841 5.311 4.470 -0.000 0.000 0.289 180 S C -1.368 173.062 174.600 -0.283 0.000 1.115 180 S CA -0.623 57.651 58.200 0.123 0.000 0.889 180 S CB 1.560 64.856 63.200 0.160 0.000 1.116 180 S HN 1.308 nan 8.310 nan 0.000 0.486 181 V N 2.383 121.912 119.914 -0.642 0.000 2.697 181 V HA 0.689 4.809 4.120 -0.000 0.000 0.300 181 V C -0.561 175.207 176.094 -0.543 0.000 1.115 181 V CA 0.280 62.099 62.300 -0.802 0.000 0.912 181 V CB 1.715 32.677 31.823 -1.435 0.000 1.024 181 V HN 1.349 nan 8.190 nan 0.000 0.431 182 T N 4.922 119.236 114.554 -0.400 0.000 2.767 182 T HA 0.803 5.153 4.350 -0.000 0.000 0.284 182 T C -0.676 173.888 174.700 -0.228 0.000 0.973 182 T CA -0.396 61.544 62.100 -0.267 0.000 0.996 182 T CB 1.225 69.976 68.868 -0.196 0.000 0.927 182 T HN 0.749 nan 8.240 nan 0.000 0.456 183 V N 3.412 123.221 119.914 -0.176 0.000 2.914 183 V HA 0.478 4.598 4.120 -0.000 0.000 0.314 183 V C 0.611 176.671 176.094 -0.057 0.000 1.084 183 V CA -1.184 61.047 62.300 -0.115 0.000 0.963 183 V CB 2.089 33.855 31.823 -0.095 0.000 1.025 183 V HN 1.115 nan 8.190 nan 0.000 0.432 184 T N 1.256 115.790 114.554 -0.033 0.000 2.872 184 T HA -0.084 4.266 4.350 -0.000 0.000 0.292 184 T C 1.354 176.067 174.700 0.022 0.000 1.036 184 T CA 0.953 63.049 62.100 -0.006 0.000 1.136 184 T CB 0.406 69.273 68.868 -0.002 0.000 1.052 184 T HN 0.903 nan 8.240 nan 0.000 0.512 185 S N 1.629 117.346 115.700 0.028 0.000 2.428 185 S HA -0.087 4.383 4.470 -0.000 0.000 0.230 185 S C 1.953 176.596 174.600 0.072 0.000 1.014 185 S CA 0.986 59.219 58.200 0.056 0.000 0.957 185 S CB -0.279 62.946 63.200 0.042 0.000 0.784 185 S HN 0.722 nan 8.310 nan 0.000 0.499 186 S N 0.645 116.373 115.700 0.046 0.000 2.558 186 S HA 0.005 4.475 4.470 -0.000 0.000 0.217 186 S C 1.864 176.487 174.600 0.039 0.000 0.975 186 S CA 0.766 58.984 58.200 0.031 0.000 0.912 186 S CB -0.109 63.100 63.200 0.016 0.000 0.776 186 S HN 0.845 nan 8.310 nan 0.000 0.526 187 T N -1.586 113.010 114.554 0.070 0.000 2.809 187 T HA -0.017 4.333 4.350 -0.000 0.000 0.260 187 T C 0.317 175.097 174.700 0.134 0.000 1.039 187 T CA 0.088 62.238 62.100 0.083 0.000 1.141 187 T CB -0.359 68.556 68.868 0.078 0.000 0.869 187 T HN 0.484 nan 8.240 nan 0.000 0.437 188 W N 3.762 125.055 121.300 -0.012 0.000 2.438 188 W HA 0.498 5.159 4.660 0.000 0.000 0.324 188 W C -2.012 174.507 176.519 -0.001 0.000 1.119 188 W CA -2.437 54.906 57.345 -0.004 0.000 1.221 188 W CB 1.753 31.208 29.460 -0.008 0.000 1.253 188 W HN -0.042 nan 8.180 nan 0.000 0.555 189 P HA -0.109 nan 4.420 nan 0.000 0.236 189 P C 1.256 178.281 177.300 -0.457 0.000 1.177 189 P CA 1.258 63.586 63.100 -1.286 0.000 0.773 189 P CB 0.120 31.089 31.700 -1.217 0.000 0.878 190 S N -0.251 115.298 115.700 -0.251 0.000 2.421 190 S HA -0.227 4.242 4.470 -0.000 0.000 0.239 190 S C 0.905 175.479 174.600 -0.043 0.000 1.054 190 S CA 1.244 59.376 58.200 -0.113 0.000 1.035 190 S CB -0.958 62.205 63.200 -0.063 0.000 0.840 190 S HN 0.450 nan 8.310 nan 0.000 0.475 191 Q N 0.326 120.132 119.800 0.011 0.000 2.375 191 Q HA 0.563 4.903 4.340 -0.000 0.000 0.271 191 Q C -1.092 174.995 176.000 0.145 0.000 1.074 191 Q CA -0.469 55.375 55.803 0.068 0.000 0.808 191 Q CB 2.046 30.830 28.738 0.076 0.000 1.327 191 Q HN 0.039 nan 8.270 nan 0.000 0.441 192 S N 1.767 117.542 115.700 0.125 0.000 2.562 192 S HA 0.314 4.784 4.470 -0.000 0.000 0.281 192 S C -0.104 174.616 174.600 0.201 0.000 1.333 192 S CA 0.000 58.298 58.200 0.162 0.000 1.052 192 S CB 0.156 63.421 63.200 0.109 0.000 0.884 192 S HN 0.375 nan 8.310 nan 0.000 0.506 193 I N 2.890 123.608 120.570 0.247 0.000 2.517 193 I HA 0.176 4.346 4.170 -0.000 0.000 0.280 193 I C -0.538 175.717 176.117 0.230 0.000 1.061 193 I CA -0.334 61.102 61.300 0.227 0.000 1.091 193 I CB 1.640 39.753 38.000 0.188 0.000 1.205 193 I HN 0.425 nan 8.210 nan 0.000 0.459 194 T N 4.069 118.738 114.554 0.191 0.000 2.749 194 T HA 0.137 4.487 4.350 -0.000 0.000 0.287 194 T C -0.102 174.621 174.700 0.039 0.000 0.970 194 T CA -0.207 61.959 62.100 0.109 0.000 0.980 194 T CB 1.233 70.133 68.868 0.054 0.000 0.924 194 T HN 0.591 nan 8.240 nan 0.000 0.456 195 c N 5.702 124.220 118.600 -0.137 0.000 2.648 195 c HA 0.199 4.769 4.570 -0.000 0.000 0.415 195 c C 0.117 173.979 174.090 -0.381 0.000 1.366 195 c CA -0.710 55.267 56.329 -0.587 0.000 1.756 195 c CB -1.336 40.832 42.510 -0.569 0.000 2.549 195 c HN 0.732 nan 8.230 nan 0.000 0.597 196 N N 5.677 124.125 118.700 -0.419 0.000 2.626 196 N HA 0.274 5.014 4.740 -0.000 0.000 0.242 196 N C -0.806 174.548 175.510 -0.261 0.000 1.005 196 N CA -0.272 52.625 53.050 -0.255 0.000 0.905 196 N CB 1.503 39.891 38.487 -0.165 0.000 1.128 196 N HN 0.434 nan 8.380 nan 0.000 0.512 197 V N 0.981 120.755 119.914 -0.234 0.000 2.465 197 V HA 0.655 4.775 4.120 -0.000 0.000 0.279 197 V C 0.367 176.374 176.094 -0.145 0.000 1.045 197 V CA -0.710 61.462 62.300 -0.212 0.000 0.938 197 V CB 1.048 32.731 31.823 -0.233 0.000 0.986 197 V HN 0.687 nan 8.190 nan 0.000 0.467 198 A N 3.843 126.590 122.820 -0.121 0.000 2.335 198 A HA 0.563 4.883 4.320 -0.000 0.000 0.304 198 A C -0.634 176.939 177.584 -0.019 0.000 1.118 198 A CA -0.509 51.488 52.037 -0.066 0.000 0.757 198 A CB 0.590 19.553 19.000 -0.062 0.000 1.188 198 A HN 0.961 nan 8.150 nan 0.000 0.460 199 H N 5.843 124.843 119.070 -0.117 0.000 2.673 199 H HA 0.291 4.847 4.556 -0.000 0.000 0.293 199 H C -1.971 173.328 175.328 -0.048 0.000 1.065 199 H CA -2.068 53.922 56.048 -0.097 0.000 1.236 199 H CB 1.860 31.564 29.762 -0.097 0.000 1.389 199 H HN 0.466 nan 8.280 nan 0.000 0.481 200 P HA -0.094 nan 4.420 nan 0.000 0.222 200 P C 1.162 178.283 177.300 -0.298 0.000 1.147 200 P CA 0.843 63.816 63.100 -0.213 0.000 0.790 200 P CB 0.261 31.878 31.700 -0.139 0.000 0.780 201 A N 0.091 122.551 122.820 -0.600 0.000 1.968 201 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 201 A C 1.707 179.174 177.584 -0.195 0.000 1.169 201 A CA 1.242 53.048 52.037 -0.385 0.000 0.638 201 A CB -0.866 17.907 19.000 -0.378 0.000 0.812 201 A HN 0.376 nan 8.150 nan 0.000 0.446 202 S N -1.472 114.116 115.700 -0.186 0.000 2.448 202 S HA 0.420 4.890 4.470 -0.000 0.000 0.271 202 S C 0.648 175.224 174.600 -0.041 0.000 1.145 202 S CA 0.076 58.268 58.200 -0.012 0.000 1.022 202 S CB 0.644 63.912 63.200 0.114 0.000 1.202 202 S HN 0.088 nan 8.310 nan 0.000 0.479 203 S N 0.864 116.560 115.700 -0.006 0.000 2.588 203 S HA 0.280 4.750 4.470 -0.000 0.000 0.245 203 S C -0.355 174.242 174.600 -0.005 0.000 1.021 203 S CA -0.362 57.829 58.200 -0.016 0.000 1.006 203 S CB -0.240 62.953 63.200 -0.010 0.000 0.830 203 S HN 0.626 nan 8.310 nan 0.000 0.468 204 T N 3.879 118.444 114.554 0.018 0.000 2.765 204 T HA 0.119 4.469 4.350 -0.000 0.000 0.284 204 T C -0.058 174.641 174.700 -0.002 0.000 0.946 204 T CA 0.594 62.711 62.100 0.028 0.000 1.185 204 T CB -0.009 68.912 68.868 0.088 0.000 0.887 204 T HN 0.225 nan 8.240 nan 0.000 0.532 205 K N 2.623 123.010 120.400 -0.021 0.000 2.463 205 K HA 0.655 4.975 4.320 -0.000 0.000 0.255 205 K C -1.212 175.359 176.600 -0.048 0.000 0.942 205 K CA -0.748 55.515 56.287 -0.039 0.000 0.814 205 K CB 2.347 34.827 32.500 -0.034 0.000 1.122 205 K HN 0.251 nan 8.250 nan 0.000 0.425 206 V N 2.758 122.629 119.914 -0.072 0.000 2.623 206 V HA 0.220 4.340 4.120 -0.000 0.000 0.304 206 V C -1.158 174.881 176.094 -0.093 0.000 1.054 206 V CA -0.914 61.340 62.300 -0.078 0.000 0.882 206 V CB 2.057 33.824 31.823 -0.093 0.000 1.002 206 V HN 0.718 nan 8.190 nan 0.000 0.424 207 D N 3.686 124.045 120.400 -0.069 0.000 2.198 207 D HA 0.479 5.119 4.640 -0.000 0.000 0.245 207 D C -0.290 175.976 176.300 -0.057 0.000 1.079 207 D CA -0.361 53.599 54.000 -0.066 0.000 0.854 207 D CB 1.934 42.713 40.800 -0.035 0.000 1.148 207 D HN 0.282 nan 8.370 nan 0.000 0.456 208 K N 1.859 122.218 120.400 -0.069 0.000 2.579 208 K HA 0.154 4.474 4.320 -0.000 0.000 0.225 208 K C -0.414 176.194 176.600 0.014 0.000 0.992 208 K CA -0.624 55.642 56.287 -0.035 0.000 1.018 208 K CB 0.817 33.278 32.500 -0.064 0.000 1.249 208 K HN 0.129 nan 8.250 nan 0.000 0.489 209 K N 3.677 124.108 120.400 0.052 0.000 2.436 209 K HA 0.147 4.467 4.320 -0.000 0.000 0.275 209 K C -0.482 176.202 176.600 0.140 0.000 0.999 209 K CA 0.035 56.386 56.287 0.106 0.000 0.980 209 K CB 0.474 33.039 32.500 0.108 0.000 0.919 209 K HN 0.569 nan 8.250 nan 0.000 0.484 210 I N 6.617 127.306 120.570 0.199 0.000 2.412 210 I HA 0.095 4.265 4.170 -0.000 0.000 0.279 210 I C 0.069 176.447 176.117 0.434 0.000 1.063 210 I CA -0.907 60.514 61.300 0.202 0.000 1.193 210 I CB 0.955 38.987 38.000 0.053 0.000 1.370 210 I HN 0.374 nan 8.210 nan 0.000 0.479 211 V N 4.591 124.735 119.914 0.383 0.000 3.109 211 V HA 0.702 4.822 4.120 -0.000 0.000 0.317 211 V C -2.477 173.914 176.094 0.495 0.000 1.074 211 V CA -1.667 60.892 62.300 0.430 0.000 1.033 211 V CB 0.930 32.871 31.823 0.197 0.000 1.111 211 V HN 0.352 nan 8.190 nan 0.000 0.458 212 P HA 0.525 nan 4.420 nan 0.000 0.297 212 P C -0.054 177.344 177.300 0.164 0.000 1.307 212 P CA -0.718 62.573 63.100 0.317 0.000 0.773 212 P CB 0.694 32.448 31.700 0.090 0.000 1.265 213 R N -0.414 120.163 120.500 0.128 0.000 2.316 213 R HA 0.130 4.470 4.340 -0.000 0.000 0.201 213 R C -0.380 175.951 176.300 0.052 0.000 0.888 213 R CA 0.299 56.450 56.100 0.085 0.000 1.041 213 R CB -0.438 29.912 30.300 0.083 0.000 1.115 213 R HN 0.380 nan 8.270 nan 0.000 0.559 214 D N 2.059 122.484 120.400 0.043 0.000 2.671 214 D HA 0.052 4.692 4.640 -0.000 0.000 0.228 214 D C -0.279 176.026 176.300 0.009 0.000 1.102 214 D CA -0.254 53.760 54.000 0.023 0.000 1.044 214 D CB 0.066 40.878 40.800 0.019 0.000 1.113 214 D HN 0.110 nan 8.370 nan 0.000 0.480 215 C N 1.815 121.122 119.300 0.013 0.000 2.534 215 C HA 0.476 4.936 4.460 -0.000 0.000 0.435 215 C C 1.389 176.382 174.990 0.005 0.000 1.329 215 C CA -0.669 58.353 59.018 0.006 0.000 1.675 215 C CB -0.957 26.790 27.740 0.011 0.000 2.384 215 C HN 0.599 nan 8.230 nan 0.000 0.605 216 G N -0.773 108.029 108.800 0.003 0.000 2.828 216 G HA2 0.505 4.465 3.960 -0.000 0.000 0.244 216 G HA3 0.505 4.465 3.960 -0.000 0.000 0.244 216 G C 0.223 175.122 174.900 -0.001 0.000 1.365 216 G CA -0.175 44.927 45.100 0.003 0.000 1.041 216 G HN 0.457 nan 8.290 nan 0.000 0.560 217 C N -0.441 118.859 119.300 -0.000 0.000 2.457 217 C HA 0.570 5.030 4.460 -0.000 0.000 0.262 217 C C -0.055 174.932 174.990 -0.004 0.000 2.638 217 C CA 0.033 59.049 59.018 -0.002 0.000 1.785 217 C CB -0.078 27.661 27.740 -0.001 0.000 1.919 217 C HN 0.747 nan 8.230 nan 0.000 0.507 218 K N 0.915 121.312 120.400 -0.004 0.000 2.619 218 K HA 0.402 4.722 4.320 -0.000 0.000 0.251 218 K C -2.812 173.785 176.600 -0.005 0.000 0.987 218 K CA -0.938 55.345 56.287 -0.006 0.000 0.844 218 K CB -0.794 31.701 32.500 -0.008 0.000 1.237 218 K HN 0.491 nan 8.250 nan 0.000 0.447 219 P HA 0.146 nan 4.420 nan 0.000 0.273 219 P C -0.559 176.739 177.300 -0.004 0.000 1.252 219 P CA -0.411 62.686 63.100 -0.003 0.000 0.809 219 P CB 0.406 32.104 31.700 -0.003 0.000 1.017 220 C N 0.465 119.764 119.300 -0.003 0.000 2.344 220 C HA 0.668 5.128 4.460 -0.000 0.000 0.326 220 C C 0.245 175.234 174.990 -0.002 0.000 1.201 220 C CA -0.120 58.897 59.018 -0.003 0.000 1.410 220 C CB -0.768 26.971 27.740 -0.002 0.000 2.070 220 C HN 0.532 nan 8.230 nan 0.000 0.445 221 I N 0.000 120.568 120.570 -0.003 0.000 2.984 221 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 221 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 221 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 221 I HN 0.000 nan 8.210 nan 0.000 0.494