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 2fl5_1_F DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGESLKL ScTASGFSLS NYYMTWVRQA PGKGLEWVTN DATA SEQUENCE IPDETEKFYS DSVKGRFTVS RDNARNSLFN SQRVEDTATY YcARVSDFGP DATA SEQUENCE DFWGQGTLVS VTSASTKGPS VFPLAPCSRS XXTSESTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXKXTYTcNV NHKPSNTKVD KKXXVEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.575 176.600 -0.042 0.000 1.382 1 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 1 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 2 V N 1.041 120.859 119.914 -0.161 0.000 2.584 2 V HA 0.170 4.290 4.120 -0.000 0.000 0.303 2 V C -0.042 175.983 176.094 -0.116 0.000 1.035 2 V CA 1.102 63.235 62.300 -0.279 0.000 1.172 2 V CB -0.219 30.956 31.823 -1.079 0.000 0.896 2 V HN 0.589 nan 8.190 nan 0.000 0.486 3 Q N 4.590 124.398 119.800 0.013 0.000 2.327 3 Q HA 0.578 4.918 4.340 -0.000 0.000 0.265 3 Q C -2.033 174.026 176.000 0.098 0.000 0.993 3 Q CA -0.683 55.156 55.803 0.059 0.000 0.885 3 Q CB 1.927 30.693 28.738 0.047 0.000 1.379 3 Q HN 0.707 nan 8.270 nan 0.000 0.408 4 L N 3.141 124.423 121.223 0.098 0.000 2.385 4 L HA 0.756 5.096 4.340 -0.000 0.000 0.273 4 L C -0.956 175.963 176.870 0.082 0.000 0.990 4 L CA -1.071 53.819 54.840 0.082 0.000 0.821 4 L CB 2.213 44.311 42.059 0.065 0.000 1.279 4 L HN 0.365 nan 8.230 nan 0.000 0.412 5 V N 2.148 122.098 119.914 0.059 0.000 2.531 5 V HA 0.387 4.507 4.120 -0.000 0.000 0.301 5 V C -0.412 175.739 176.094 0.094 0.000 1.034 5 V CA -0.678 61.671 62.300 0.081 0.000 0.865 5 V CB 2.066 33.928 31.823 0.065 0.000 0.995 5 V HN 0.700 nan 8.190 nan 0.000 0.424 6 E N 2.203 122.489 120.200 0.143 0.000 2.267 6 E HA 0.895 5.245 4.350 -0.000 0.000 0.258 6 E C -0.327 176.370 176.600 0.162 0.000 1.074 6 E CA -0.336 56.187 56.400 0.204 0.000 0.915 6 E CB 1.838 31.714 29.700 0.293 0.000 1.186 6 E HN 0.926 nan 8.360 nan 0.000 0.439 7 S N -1.653 114.149 115.700 0.169 0.000 2.688 7 S HA 0.566 5.036 4.470 -0.000 0.000 0.269 7 S C 0.480 175.129 174.600 0.082 0.000 1.060 7 S CA -0.514 57.752 58.200 0.110 0.000 0.844 7 S CB 0.894 64.152 63.200 0.097 0.000 1.095 7 S HN 1.049 nan 8.310 nan 0.000 0.466 8 G N -0.099 108.726 108.800 0.041 0.000 2.279 8 G HA2 0.057 4.017 3.960 -0.000 0.000 0.223 8 G HA3 0.057 4.017 3.960 -0.000 0.000 0.223 8 G C 0.849 175.724 174.900 -0.042 0.000 1.015 8 G CA 0.193 45.291 45.100 -0.004 0.000 0.621 8 G HN 1.932 nan 8.290 nan 0.000 0.506 9 G N 0.428 109.209 108.800 -0.031 0.000 2.484 9 G HA2 0.625 4.585 3.960 -0.000 0.000 0.235 9 G HA3 0.625 4.585 3.960 -0.000 0.000 0.235 9 G C 0.625 175.513 174.900 -0.019 0.000 1.282 9 G CA 1.269 46.341 45.100 -0.047 0.000 0.857 9 G HN 1.694 nan 8.290 nan 0.000 0.571 10 G N -0.282 108.504 108.800 -0.022 0.000 2.435 10 G HA2 0.484 4.443 3.960 -0.000 0.000 0.296 10 G HA3 0.484 4.443 3.960 -0.000 0.000 0.296 10 G C -1.849 173.060 174.900 0.015 0.000 1.240 10 G CA -0.674 44.428 45.100 0.003 0.000 0.872 10 G HN 1.071 nan 8.290 nan 0.000 0.480 11 L N 1.301 122.540 121.223 0.027 0.000 2.287 11 L HA 0.816 5.156 4.340 -0.000 0.000 0.287 11 L C 0.121 177.004 176.870 0.023 0.000 1.022 11 L CA -1.076 53.792 54.840 0.047 0.000 0.814 11 L CB 0.936 43.046 42.059 0.085 0.000 1.217 11 L HN 1.169 nan 8.230 nan 0.000 0.420 12 V N 2.078 121.999 119.914 0.012 0.000 3.159 12 V HA 0.660 4.780 4.120 -0.000 0.000 0.308 12 V C -0.716 175.375 176.094 -0.006 0.000 1.190 12 V CA -0.931 61.365 62.300 -0.007 0.000 1.037 12 V CB 1.837 33.639 31.823 -0.034 0.000 1.060 12 V HN 0.774 nan 8.190 nan 0.000 0.437 13 Q N 1.046 120.837 119.800 -0.015 0.000 2.205 13 Q HA 0.517 4.857 4.340 -0.000 0.000 0.249 13 Q C -2.627 173.363 176.000 -0.016 0.000 0.948 13 Q CA -1.972 53.820 55.803 -0.019 0.000 0.895 13 Q CB 1.408 30.132 28.738 -0.023 0.000 1.249 13 Q HN 0.557 nan 8.270 nan 0.000 0.458 14 P HA -0.142 nan 4.420 nan 0.000 0.266 14 P C 0.619 177.913 177.300 -0.010 0.000 1.186 14 P CA 1.451 64.547 63.100 -0.006 0.000 0.767 14 P CB 0.313 32.008 31.700 -0.008 0.000 0.820 15 G N 1.020 109.817 108.800 -0.004 0.000 2.458 15 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.237 15 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.237 15 G C 0.526 175.414 174.900 -0.021 0.000 1.113 15 G CA 0.292 45.386 45.100 -0.010 0.000 0.655 15 G HN 0.580 nan 8.290 nan 0.000 0.513 16 E N 0.696 120.880 120.200 -0.027 0.000 2.470 16 E HA 0.502 4.852 4.350 -0.000 0.000 0.258 16 E C 0.501 177.065 176.600 -0.060 0.000 1.295 16 E CA 0.682 57.057 56.400 -0.040 0.000 1.032 16 E CB 0.318 29.995 29.700 -0.039 0.000 0.980 16 E HN 0.328 nan 8.360 nan 0.000 0.500 17 S N -0.487 115.165 115.700 -0.081 0.000 2.745 17 S HA 0.753 5.223 4.470 -0.000 0.000 0.306 17 S C -1.536 172.974 174.600 -0.149 0.000 1.137 17 S CA -0.693 57.433 58.200 -0.123 0.000 0.900 17 S CB 1.406 64.535 63.200 -0.117 0.000 1.176 17 S HN 0.330 nan 8.310 nan 0.000 0.520 18 L N 1.699 122.796 121.223 -0.211 0.000 2.700 18 L HA 0.450 4.790 4.340 -0.000 0.000 0.255 18 L C -1.805 174.891 176.870 -0.289 0.000 0.933 18 L CA -0.220 54.486 54.840 -0.225 0.000 0.920 18 L CB 1.767 43.682 42.059 -0.240 0.000 1.472 18 L HN 0.578 nan 8.230 nan 0.000 0.426 19 K N 4.954 125.218 120.400 -0.227 0.000 2.483 19 K HA 0.586 4.906 4.320 -0.000 0.000 0.256 19 K C -1.557 174.942 176.600 -0.167 0.000 0.961 19 K CA -0.521 55.637 56.287 -0.216 0.000 0.873 19 K CB 0.940 33.350 32.500 -0.150 0.000 1.107 19 K HN 0.716 nan 8.250 nan 0.000 0.432 20 L N 2.497 123.567 121.223 -0.256 0.000 2.399 20 L HA 0.363 4.703 4.340 -0.000 0.000 0.266 20 L C 0.464 177.394 176.870 0.100 0.000 1.114 20 L CA -0.558 54.172 54.840 -0.184 0.000 0.804 20 L CB 1.513 43.264 42.059 -0.514 0.000 1.146 20 L HN 0.707 nan 8.230 nan 0.000 0.451 21 S N 0.678 116.525 115.700 0.245 0.000 2.548 21 S HA 0.611 5.081 4.470 -0.000 0.000 0.286 21 S C -0.997 173.780 174.600 0.296 0.000 1.098 21 S CA -0.827 57.577 58.200 0.340 0.000 0.930 21 S CB 1.921 65.353 63.200 0.386 0.000 1.070 21 S HN 0.732 nan 8.310 nan 0.000 0.480 22 c N 3.617 122.282 118.600 0.109 0.000 2.432 22 c HA 0.828 5.398 4.570 -0.000 0.000 0.334 22 c C -0.185 173.827 174.090 -0.130 0.000 1.155 22 c CA 0.137 56.470 56.329 0.007 0.000 1.335 22 c CB 0.041 42.456 42.510 -0.159 0.000 1.964 22 c HN 1.134 nan 8.230 nan 0.000 0.444 23 T N 3.233 117.745 114.554 -0.069 0.000 2.823 23 T HA 0.820 5.169 4.350 -0.000 0.000 0.279 23 T C -0.217 174.431 174.700 -0.088 0.000 0.998 23 T CA -0.307 61.735 62.100 -0.095 0.000 0.994 23 T CB 1.707 70.549 68.868 -0.044 0.000 0.960 23 T HN 1.385 nan 8.240 nan 0.000 0.448 24 A N 2.429 125.154 122.820 -0.159 0.000 2.340 24 A HA 0.895 5.215 4.320 -0.000 0.000 0.331 24 A C 0.143 177.567 177.584 -0.267 0.000 1.140 24 A CA -0.810 51.106 52.037 -0.200 0.000 0.801 24 A CB 1.218 19.981 19.000 -0.395 0.000 1.234 24 A HN 1.550 nan 8.150 nan 0.000 0.469 25 S N -0.055 115.540 115.700 -0.175 0.000 2.546 25 S HA 0.737 5.207 4.470 -0.000 0.000 0.274 25 S C 0.353 174.923 174.600 -0.051 0.000 1.121 25 S CA 0.152 58.268 58.200 -0.140 0.000 0.887 25 S CB 1.372 64.536 63.200 -0.061 0.000 1.094 25 S HN 2.650 nan 8.310 nan 0.000 0.474 26 G N 0.575 109.350 108.800 -0.042 0.000 2.179 26 G HA2 0.006 3.966 3.960 -0.000 0.000 0.220 26 G HA3 0.006 3.966 3.960 -0.000 0.000 0.220 26 G C -0.224 174.785 174.900 0.181 0.000 0.990 26 G CA 0.346 45.480 45.100 0.057 0.000 0.646 26 G HN 2.075 nan 8.290 nan 0.000 0.517 27 F N -1.438 118.463 119.950 -0.082 0.000 2.807 27 F HA 0.767 5.294 4.527 -0.000 0.000 0.316 27 F C -0.437 175.375 175.800 0.020 0.000 1.162 27 F CA -1.081 56.903 58.000 -0.026 0.000 0.910 27 F CB 0.936 39.902 39.000 -0.057 0.000 1.314 27 F HN 0.444 nan 8.300 nan 0.000 0.454 28 S N 2.041 117.812 115.700 0.118 0.000 2.400 28 S HA 0.293 4.763 4.470 -0.000 0.000 0.295 28 S C 0.821 175.465 174.600 0.074 0.000 1.113 28 S CA -0.538 57.656 58.200 -0.009 0.000 1.064 28 S CB 0.341 63.568 63.200 0.045 0.000 0.990 28 S HN 0.823 nan 8.310 nan 0.000 0.502 29 L N 5.860 126.956 121.223 -0.211 0.000 2.079 29 L HA -0.110 4.229 4.340 -0.000 0.000 0.210 29 L C 2.599 179.537 176.870 0.113 0.000 1.081 29 L CA 2.440 57.254 54.840 -0.043 0.000 0.752 29 L CB -0.646 41.305 42.059 -0.179 0.000 0.896 29 L HN 0.884 nan 8.230 nan 0.000 0.433 30 S N -1.722 113.992 115.700 0.022 0.000 2.469 30 S HA -0.182 4.288 4.470 -0.000 0.000 0.238 30 S C 1.566 176.159 174.600 -0.013 0.000 0.998 30 S CA 1.508 59.709 58.200 0.002 0.000 0.957 30 S CB -1.003 62.183 63.200 -0.023 0.000 0.764 30 S HN 0.655 nan 8.310 nan 0.000 0.514 31 N N -0.428 118.257 118.700 -0.025 0.000 2.412 31 N HA 0.201 4.941 4.740 -0.000 0.000 0.184 31 N C -0.656 174.611 175.510 -0.406 0.000 1.101 31 N CA 0.155 53.063 53.050 -0.236 0.000 0.881 31 N CB 0.191 38.458 38.487 -0.367 0.000 0.969 31 N HN 0.414 nan 8.380 nan 0.000 0.459 32 Y N -1.180 119.178 120.300 0.097 0.000 2.659 32 Y HA 0.373 4.923 4.550 -0.000 0.000 0.333 32 Y C -0.700 175.265 175.900 0.109 0.000 1.064 32 Y CA -0.996 57.171 58.100 0.112 0.000 1.141 32 Y CB 0.682 39.213 38.460 0.119 0.000 1.316 32 Y HN -0.160 nan 8.280 nan 0.000 0.509 33 Y N 1.368 121.796 120.300 0.213 0.000 2.387 33 Y HA 0.539 5.088 4.550 -0.000 0.000 0.330 33 Y C -0.493 175.459 175.900 0.086 0.000 1.133 33 Y CA -0.719 57.454 58.100 0.122 0.000 1.152 33 Y CB 1.117 39.636 38.460 0.098 0.000 1.215 33 Y HN 0.320 nan 8.280 nan 0.000 0.466 34 M N 2.551 122.272 119.600 0.202 0.000 2.602 34 M HA 0.413 4.893 4.480 -0.000 0.000 0.312 34 M C -0.505 175.830 176.300 0.059 0.000 1.181 34 M CA -0.610 54.721 55.300 0.053 0.000 0.910 34 M CB 1.766 34.339 32.600 -0.046 0.000 1.723 34 M HN 0.630 nan 8.290 nan 0.000 0.459 35 T N 0.313 114.812 114.554 -0.091 0.000 2.883 35 T HA 0.743 5.093 4.350 -0.000 0.000 0.296 35 T C -2.261 172.303 174.700 -0.227 0.000 1.117 35 T CA -0.298 61.802 62.100 -0.001 0.000 1.006 35 T CB 1.183 70.142 68.868 0.151 0.000 1.191 35 T HN 0.588 nan 8.240 nan 0.000 0.508 36 W N 2.110 123.425 121.300 0.026 0.000 2.600 36 W HA 0.684 5.344 4.660 -0.000 0.000 0.325 36 W C -1.176 175.344 176.519 0.003 0.000 1.034 36 W CA -0.626 56.750 57.345 0.052 0.000 1.226 36 W CB 1.999 31.529 29.460 0.117 0.000 1.379 36 W HN 0.434 nan 8.180 nan 0.000 0.466 37 V N 4.603 124.713 119.914 0.327 0.000 2.531 37 V HA 0.561 4.681 4.120 -0.000 0.000 0.301 37 V C -0.070 176.221 176.094 0.329 0.000 1.034 37 V CA -1.244 61.240 62.300 0.307 0.000 0.865 37 V CB 1.388 33.443 31.823 0.386 0.000 0.995 37 V HN 0.607 nan 8.190 nan 0.000 0.424 38 R N 3.291 123.839 120.500 0.080 0.000 2.782 38 R HA 0.843 5.183 4.340 -0.000 0.000 0.258 38 R C -0.805 175.503 176.300 0.013 0.000 1.055 38 R CA -0.899 55.094 56.100 -0.177 0.000 1.065 38 R CB 1.970 31.807 30.300 -0.772 0.000 1.172 38 R HN 0.643 nan 8.270 nan 0.000 0.510 39 Q N 1.219 121.000 119.800 -0.032 0.000 2.444 39 Q HA 0.321 4.661 4.340 -0.000 0.000 0.239 39 Q C -1.641 174.373 176.000 0.024 0.000 0.853 39 Q CA -0.460 55.379 55.803 0.059 0.000 0.856 39 Q CB 2.084 30.938 28.738 0.194 0.000 1.413 39 Q HN 0.882 nan 8.270 nan 0.000 0.437 40 A N 5.002 127.835 122.820 0.021 0.000 2.498 40 A HA 0.434 4.754 4.320 -0.000 0.000 0.239 40 A C -2.235 175.374 177.584 0.042 0.000 1.068 40 A CA -0.794 51.261 52.037 0.031 0.000 0.766 40 A CB -0.245 18.772 19.000 0.028 0.000 1.003 40 A HN 0.556 nan 8.150 nan 0.000 0.497 41 P HA 0.065 nan 4.420 nan 0.000 0.259 41 P C 1.058 178.385 177.300 0.045 0.000 1.155 41 P CA 2.243 65.374 63.100 0.052 0.000 0.759 41 P CB 0.200 31.934 31.700 0.057 0.000 0.753 42 G N 1.540 110.368 108.800 0.048 0.000 2.166 42 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 42 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 42 G C 0.244 175.165 174.900 0.035 0.000 0.986 42 G CA 0.231 45.355 45.100 0.040 0.000 0.683 42 G HN 0.507 nan 8.290 nan 0.000 0.527 43 K N -0.331 120.092 120.400 0.038 0.000 2.279 43 K HA 0.728 5.048 4.320 -0.000 0.000 0.238 43 K C 1.079 177.704 176.600 0.042 0.000 1.084 43 K CA -0.203 56.105 56.287 0.035 0.000 0.885 43 K CB 0.359 32.879 32.500 0.033 0.000 1.319 43 K HN 0.302 nan 8.250 nan 0.000 0.494 44 G N 0.162 108.987 108.800 0.042 0.000 2.516 44 G HA2 0.403 4.363 3.960 -0.000 0.000 0.276 44 G HA3 0.403 4.363 3.960 -0.000 0.000 0.276 44 G C -0.402 174.544 174.900 0.076 0.000 1.390 44 G CA -0.695 44.434 45.100 0.048 0.000 1.050 44 G HN 0.275 nan 8.290 nan 0.000 0.519 45 L N 0.121 121.400 121.223 0.093 0.000 2.276 45 L HA 0.415 4.755 4.340 -0.000 0.000 0.286 45 L C 0.193 177.168 176.870 0.175 0.000 1.061 45 L CA -0.313 54.623 54.840 0.160 0.000 0.807 45 L CB 1.407 43.571 42.059 0.175 0.000 1.177 45 L HN 0.596 nan 8.230 nan 0.000 0.429 46 E N 3.192 123.498 120.200 0.176 0.000 2.165 46 E HA 0.144 4.494 4.350 -0.000 0.000 0.266 46 E C -1.319 175.413 176.600 0.220 0.000 0.889 46 E CA -0.845 55.656 56.400 0.168 0.000 0.756 46 E CB 1.323 31.072 29.700 0.080 0.000 1.131 46 E HN 0.497 nan 8.360 nan 0.000 0.411 47 W N 5.490 126.850 121.300 0.101 0.000 2.190 47 W HA 0.210 4.870 4.660 -0.000 0.000 0.330 47 W C -0.450 176.134 176.519 0.109 0.000 1.299 47 W CA -0.066 57.346 57.345 0.112 0.000 1.215 47 W CB 1.010 30.521 29.460 0.086 0.000 1.147 47 W HN 0.405 nan 8.180 nan 0.000 0.563 48 V N 2.917 122.318 119.914 -0.855 0.000 2.870 48 V HA 0.255 4.375 4.120 -0.000 0.000 0.232 48 V C 0.646 175.986 176.094 -1.256 0.000 1.161 48 V CA 1.335 63.177 62.300 -0.763 0.000 1.204 48 V CB 0.167 31.894 31.823 -0.160 0.000 1.003 48 V HN 0.681 nan 8.190 nan 0.000 0.499 49 T N -1.330 112.661 114.554 -0.938 0.000 2.843 49 T HA 0.625 4.975 4.350 -0.000 0.000 0.302 49 T C -1.371 173.451 174.700 0.204 0.000 1.232 49 T CA -0.682 61.142 62.100 -0.460 0.000 1.009 49 T CB 2.560 71.319 68.868 -0.183 0.000 1.254 49 T HN 0.105 nan 8.240 nan 0.000 0.504 50 N N -0.126 118.819 118.700 0.408 0.000 2.310 50 N HA 0.770 5.510 4.740 -0.000 0.000 0.292 50 N C -1.213 174.520 175.510 0.372 0.000 1.049 50 N CA -0.656 52.709 53.050 0.526 0.000 0.849 50 N CB 2.227 41.130 38.487 0.693 0.000 1.532 50 N HN 0.905 nan 8.380 nan 0.000 0.479 51 I N 2.025 122.764 120.570 0.281 0.000 3.660 51 I HA 0.654 4.824 4.170 -0.000 0.000 0.287 51 I C -1.732 174.220 176.117 -0.276 0.000 1.142 51 I CA -2.239 59.096 61.300 0.057 0.000 1.121 51 I CB 2.637 40.659 38.000 0.037 0.000 1.373 51 I HN 0.351 nan 8.210 nan 0.000 0.473 52 P HA 0.084 nan 4.420 nan 0.000 0.223 52 P C -0.069 177.157 177.300 -0.123 0.000 1.148 52 P CA 0.892 63.869 63.100 -0.205 0.000 0.870 52 P CB -0.000 31.622 31.700 -0.129 0.000 0.859 53 D N -0.424 119.906 120.400 -0.116 0.000 2.325 53 D HA -0.007 4.633 4.640 -0.000 0.000 0.225 53 D C 0.749 177.015 176.300 -0.057 0.000 1.096 53 D CA -0.320 53.642 54.000 -0.062 0.000 0.844 53 D CB -0.732 40.044 40.800 -0.040 0.000 0.925 53 D HN 0.145 nan 8.370 nan 0.000 0.513 54 E N -0.846 119.302 120.200 -0.087 0.000 3.253 54 E HA -0.339 4.011 4.350 -0.000 0.000 0.284 54 E C 0.761 177.331 176.600 -0.049 0.000 0.958 54 E CA 1.287 57.651 56.400 -0.061 0.000 0.917 54 E CB -1.388 28.303 29.700 -0.015 0.000 1.466 54 E HN 0.555 nan 8.360 nan 0.000 0.455 55 T N -2.536 111.987 114.554 -0.051 0.000 3.085 55 T HA 0.002 4.352 4.350 -0.000 0.000 0.263 55 T C 0.517 175.188 174.700 -0.047 0.000 1.127 55 T CA 0.916 62.998 62.100 -0.030 0.000 1.103 55 T CB 0.077 68.940 68.868 -0.008 0.000 0.921 55 T HN 0.256 nan 8.240 nan 0.000 0.510 56 E N 0.523 120.673 120.200 -0.083 0.000 2.263 56 E HA 0.471 4.821 4.350 -0.000 0.000 0.268 56 E C -1.301 175.127 176.600 -0.286 0.000 0.884 56 E CA -0.782 55.505 56.400 -0.188 0.000 0.766 56 E CB 2.057 31.730 29.700 -0.044 0.000 1.196 56 E HN 0.306 nan 8.360 nan 0.000 0.416 57 K N 2.724 122.842 120.400 -0.470 0.000 2.426 57 K HA 0.505 4.825 4.320 -0.000 0.000 0.254 57 K C -1.228 174.983 176.600 -0.649 0.000 0.936 57 K CA -0.652 55.398 56.287 -0.396 0.000 0.801 57 K CB 1.537 33.968 32.500 -0.116 0.000 1.139 57 K HN 0.245 nan 8.250 nan 0.000 0.424 58 F N 1.934 121.804 119.950 -0.134 0.000 2.520 58 F HA 0.465 4.992 4.527 -0.000 0.000 0.322 58 F C -0.581 175.091 175.800 -0.214 0.000 1.103 58 F CA -0.710 57.319 58.000 0.050 0.000 0.926 58 F CB 1.204 40.392 39.000 0.314 0.000 1.154 58 F HN 0.362 nan 8.300 nan 0.000 0.453 59 Y N -0.309 120.219 120.300 0.380 0.000 2.512 59 Y HA 0.498 5.048 4.550 -0.000 0.000 0.348 59 Y C 0.146 176.113 175.900 0.110 0.000 0.990 59 Y CA -1.534 56.597 58.100 0.052 0.000 1.033 59 Y CB 1.789 40.263 38.460 0.022 0.000 1.259 59 Y HN 0.580 nan 8.280 nan 0.000 0.461 60 S N 0.059 115.763 115.700 0.008 0.000 2.600 60 S HA 0.066 4.536 4.470 -0.000 0.000 0.265 60 S C 0.491 175.166 174.600 0.126 0.000 1.325 60 S CA -0.423 57.885 58.200 0.180 0.000 1.002 60 S CB 0.798 64.023 63.200 0.042 0.000 0.921 60 S HN 0.715 nan 8.310 nan 0.000 0.554 61 D N 1.239 121.717 120.400 0.131 0.000 2.117 61 D HA -0.110 4.529 4.640 -0.000 0.000 0.197 61 D C 2.046 178.348 176.300 0.004 0.000 0.987 61 D CA 1.554 55.599 54.000 0.074 0.000 0.829 61 D CB -0.571 40.273 40.800 0.073 0.000 0.961 61 D HN 0.616 nan 8.370 nan 0.000 0.460 62 S N 0.155 115.846 115.700 -0.016 0.000 2.392 62 S HA -0.176 4.294 4.470 -0.000 0.000 0.232 62 S C 1.956 176.453 174.600 -0.171 0.000 1.041 62 S CA 1.932 60.088 58.200 -0.074 0.000 1.026 62 S CB 0.007 63.163 63.200 -0.073 0.000 0.845 62 S HN 0.250 nan 8.310 nan 0.000 0.465 63 V N -1.857 117.904 119.914 -0.254 0.000 3.604 63 V HA 0.451 4.571 4.120 -0.000 0.000 0.277 63 V C 0.649 176.593 176.094 -0.251 0.000 1.399 63 V CA -0.195 61.827 62.300 -0.464 0.000 1.034 63 V CB -0.625 30.541 31.823 -1.095 0.000 0.824 63 V HN 0.282 nan 8.190 nan 0.000 0.439 64 K N 1.356 121.685 120.400 -0.118 0.000 2.550 64 K HA 0.326 4.646 4.320 -0.000 0.000 0.280 64 K C 1.353 177.857 176.600 -0.160 0.000 0.987 64 K CA 1.567 57.770 56.287 -0.139 0.000 1.048 64 K CB 0.082 32.597 32.500 0.025 0.000 0.879 64 K HN 0.790 nan 8.250 nan 0.000 0.491 65 G N 3.840 112.492 108.800 -0.247 0.000 2.358 65 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.224 65 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.224 65 G C 1.039 175.890 174.900 -0.082 0.000 1.073 65 G CA 0.387 45.403 45.100 -0.139 0.000 0.635 65 G HN 0.680 nan 8.290 nan 0.000 0.509 66 R N -0.733 119.760 120.500 -0.011 0.000 2.103 66 R HA 0.377 4.717 4.340 -0.000 0.000 0.212 66 R C 0.761 177.196 176.300 0.224 0.000 1.107 66 R CA 0.474 56.646 56.100 0.121 0.000 1.025 66 R CB -0.002 30.432 30.300 0.223 0.000 0.929 66 R HN 0.289 nan 8.270 nan 0.000 0.456 67 F N 1.439 121.299 119.950 -0.150 0.000 2.370 67 F HA 0.271 4.798 4.527 -0.000 0.000 0.319 67 F C 0.568 176.272 175.800 -0.160 0.000 1.129 67 F CA -0.743 57.196 58.000 -0.102 0.000 1.109 67 F CB 1.211 40.217 39.000 0.010 0.000 1.262 67 F HN -0.079 nan 8.300 nan 0.000 0.534 68 T N -0.742 113.928 114.554 0.193 0.000 3.237 68 T HA 0.571 4.921 4.350 -0.000 0.000 0.319 68 T C -1.094 173.792 174.700 0.311 0.000 1.037 68 T CA -0.922 61.330 62.100 0.253 0.000 1.048 68 T CB 0.318 69.228 68.868 0.070 0.000 1.081 68 T HN 0.350 nan 8.240 nan 0.000 0.455 69 V N 1.935 122.109 119.914 0.434 0.000 2.644 69 V HA 0.918 5.038 4.120 -0.000 0.000 0.295 69 V C 0.429 176.666 176.094 0.237 0.000 1.053 69 V CA -0.681 61.791 62.300 0.287 0.000 0.987 69 V CB 1.041 32.995 31.823 0.219 0.000 1.006 69 V HN 1.277 nan 8.190 nan 0.000 0.472 70 S N 2.903 118.764 115.700 0.269 0.000 2.565 70 S HA 0.860 5.330 4.470 -0.000 0.000 0.269 70 S C -0.928 173.846 174.600 0.290 0.000 1.153 70 S CA -1.259 57.090 58.200 0.250 0.000 0.835 70 S CB 2.530 65.878 63.200 0.247 0.000 1.122 70 S HN 1.067 nan 8.310 nan 0.000 0.462 71 R N -0.167 120.466 120.500 0.221 0.000 2.869 71 R HA 0.781 5.121 4.340 -0.000 0.000 0.263 71 R C -1.919 174.491 176.300 0.183 0.000 1.066 71 R CA -0.829 55.355 56.100 0.141 0.000 0.960 71 R CB 1.119 31.440 30.300 0.036 0.000 1.221 71 R HN 0.579 nan 8.270 nan 0.000 0.474 72 D N -0.000 120.470 120.400 0.116 0.000 2.846 72 D HA 0.152 4.792 4.640 -0.000 0.000 0.279 72 D C -0.206 176.114 176.300 0.033 0.000 1.222 72 D CA -0.374 53.700 54.000 0.123 0.000 0.769 72 D CB 0.323 41.269 40.800 0.242 0.000 1.299 72 D HN 0.545 nan 8.370 nan 0.000 0.537 73 N N 0.914 119.617 118.700 0.005 0.000 2.111 73 N HA -0.283 4.457 4.740 -0.000 0.000 0.197 73 N C 1.704 177.194 175.510 -0.033 0.000 1.011 73 N CA 1.692 54.726 53.050 -0.026 0.000 0.880 73 N CB -0.048 38.427 38.487 -0.021 0.000 1.031 73 N HN 0.496 nan 8.380 nan 0.000 0.444 74 A N 1.692 124.506 122.820 -0.010 0.000 1.865 74 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 74 A C 2.070 179.643 177.584 -0.018 0.000 1.191 74 A CA 1.427 53.458 52.037 -0.012 0.000 0.623 74 A CB -0.460 18.542 19.000 0.004 0.000 0.826 74 A HN 0.322 nan 8.150 nan 0.000 0.444 75 R N -1.048 119.453 120.500 0.003 0.000 2.320 75 R HA 0.073 4.413 4.340 -0.000 0.000 0.211 75 R C -0.210 176.064 176.300 -0.043 0.000 0.931 75 R CA 0.324 56.426 56.100 0.003 0.000 1.071 75 R CB -0.281 30.056 30.300 0.062 0.000 1.025 75 R HN 0.555 nan 8.270 nan 0.000 0.495 76 N N 0.751 119.401 118.700 -0.084 0.000 2.725 76 N HA -0.155 4.585 4.740 -0.000 0.000 0.251 76 N C -1.546 173.858 175.510 -0.178 0.000 1.031 76 N CA 0.931 53.884 53.050 -0.161 0.000 0.720 76 N CB -0.660 37.698 38.487 -0.215 0.000 0.930 76 N HN 0.097 nan 8.380 nan 0.000 0.543 77 S N -0.151 115.439 115.700 -0.184 0.000 2.538 77 S HA 0.668 5.138 4.470 -0.000 0.000 0.288 77 S C -0.773 173.476 174.600 -0.584 0.000 1.108 77 S CA -0.742 57.230 58.200 -0.381 0.000 0.971 77 S CB 2.334 65.300 63.200 -0.390 0.000 1.041 77 S HN 0.306 nan 8.310 nan 0.000 0.483 78 L N 2.837 123.698 121.223 -0.604 0.000 2.331 78 L HA 0.813 5.153 4.340 -0.000 0.000 0.275 78 L C -1.844 174.707 176.870 -0.532 0.000 1.022 78 L CA -0.225 54.391 54.840 -0.373 0.000 0.812 78 L CB 0.714 42.661 42.059 -0.186 0.000 1.257 78 L HN 0.582 nan 8.230 nan 0.000 0.435 79 F N 2.357 122.515 119.950 0.347 0.000 2.569 79 F HA 0.424 4.951 4.527 -0.000 0.000 0.312 79 F C -0.379 175.519 175.800 0.164 0.000 1.109 79 F CA -0.813 57.338 58.000 0.251 0.000 0.919 79 F CB 1.676 40.736 39.000 0.100 0.000 1.211 79 F HN 0.427 nan 8.300 nan 0.000 0.446 80 N N 1.399 120.108 118.700 0.016 0.000 2.569 80 N HA 0.313 5.053 4.740 -0.000 0.000 0.254 80 N C -1.314 173.970 175.510 -0.378 0.000 1.004 80 N CA -0.035 52.782 53.050 -0.389 0.000 0.904 80 N CB 1.393 39.099 38.487 -1.301 0.000 1.165 80 N HN 0.485 nan 8.380 nan 0.000 0.513 81 S N 2.351 117.904 115.700 -0.245 0.000 2.541 81 S HA 0.595 5.065 4.470 -0.000 0.000 0.283 81 S C -0.891 173.426 174.600 -0.472 0.000 1.196 81 S CA -0.257 57.766 58.200 -0.295 0.000 1.062 81 S CB 0.699 63.803 63.200 -0.161 0.000 1.009 81 S HN 0.600 nan 8.310 nan 0.000 0.502 82 Q N 1.715 121.536 119.800 0.034 0.000 2.386 82 Q HA 0.487 4.827 4.340 -0.000 0.000 0.274 82 Q C -1.534 174.503 176.000 0.063 0.000 1.011 82 Q CA -0.425 55.415 55.803 0.062 0.000 0.867 82 Q CB 1.699 30.444 28.738 0.011 0.000 1.409 82 Q HN 0.729 nan 8.270 nan 0.000 0.395 83 R N 0.933 121.486 120.500 0.090 0.000 2.803 83 R HA 0.457 4.797 4.340 -0.000 0.000 0.276 83 R C 0.928 177.264 176.300 0.060 0.000 0.978 83 R CA -0.521 55.615 56.100 0.060 0.000 0.939 83 R CB 1.432 31.765 30.300 0.054 0.000 1.179 83 R HN 0.518 nan 8.270 nan 0.000 0.472 84 V N 0.009 119.944 119.914 0.036 0.000 2.282 84 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 84 V C 1.888 178.011 176.094 0.048 0.000 1.057 84 V CA 1.898 64.218 62.300 0.032 0.000 1.032 84 V CB -0.704 31.125 31.823 0.009 0.000 0.645 84 V HN 0.864 nan 8.190 nan 0.000 0.447 85 E N 0.605 120.829 120.200 0.041 0.000 2.463 85 E HA -0.233 4.117 4.350 -0.000 0.000 0.201 85 E C 1.202 177.845 176.600 0.071 0.000 1.045 85 E CA 1.317 57.742 56.400 0.042 0.000 0.872 85 E CB -0.700 29.015 29.700 0.024 0.000 0.797 85 E HN 0.647 nan 8.360 nan 0.000 0.538 86 D N 1.291 121.760 120.400 0.115 0.000 2.355 86 D HA -0.007 4.633 4.640 -0.000 0.000 0.218 86 D C -0.055 176.402 176.300 0.263 0.000 1.004 86 D CA 0.394 54.523 54.000 0.214 0.000 0.880 86 D CB -0.021 40.962 40.800 0.306 0.000 0.911 86 D HN 0.049 nan 8.370 nan 0.000 0.528 87 T N 1.562 116.217 114.554 0.168 0.000 2.793 87 T HA 0.415 4.764 4.350 -0.000 0.000 0.289 87 T C 0.289 175.079 174.700 0.150 0.000 0.956 87 T CA 0.115 62.313 62.100 0.164 0.000 1.177 87 T CB 0.692 69.621 68.868 0.101 0.000 0.897 87 T HN 0.166 nan 8.240 nan 0.000 0.533 88 A N 3.396 126.339 122.820 0.204 0.000 2.410 88 A HA 0.627 4.947 4.320 -0.000 0.000 0.300 88 A C -0.451 177.207 177.584 0.123 0.000 1.077 88 A CA -1.003 51.087 52.037 0.088 0.000 0.610 88 A CB 0.628 19.600 19.000 -0.047 0.000 1.371 88 A HN 0.508 nan 8.150 nan 0.000 0.510 89 T N 1.334 115.880 114.554 -0.015 0.000 2.771 89 T HA 0.550 4.900 4.350 -0.000 0.000 0.291 89 T C -1.264 173.333 174.700 -0.173 0.000 0.954 89 T CA 0.563 62.622 62.100 -0.068 0.000 1.045 89 T CB -0.162 68.557 68.868 -0.248 0.000 0.917 89 T HN 0.315 nan 8.240 nan 0.000 0.484 90 Y N 2.846 123.104 120.300 -0.071 0.000 2.350 90 Y HA 0.405 4.955 4.550 -0.000 0.000 0.340 90 Y C -0.284 175.732 175.900 0.194 0.000 1.006 90 Y CA -0.789 57.383 58.100 0.120 0.000 1.166 90 Y CB 0.500 39.039 38.460 0.132 0.000 1.168 90 Y HN 0.552 nan 8.280 nan 0.000 0.502 91 Y N 2.084 122.685 120.300 0.500 0.000 2.377 91 Y HA 0.510 5.060 4.550 -0.000 0.000 0.339 91 Y C 0.048 176.055 175.900 0.177 0.000 1.011 91 Y CA -1.573 56.757 58.100 0.383 0.000 1.093 91 Y CB 1.266 40.017 38.460 0.485 0.000 1.201 91 Y HN 0.670 nan 8.280 nan 0.000 0.455 92 c N 1.082 119.672 118.600 -0.016 0.000 2.382 92 c HA 1.025 5.595 4.570 -0.000 0.000 0.327 92 c C -0.064 173.798 174.090 -0.380 0.000 1.250 92 c CA -0.808 55.125 56.329 -0.661 0.000 1.707 92 c CB 0.095 41.830 42.510 -1.291 0.000 2.272 92 c HN 1.016 nan 8.230 nan 0.000 0.506 93 A N 3.047 125.569 122.820 -0.497 0.000 2.498 93 A HA 0.836 5.156 4.320 -0.000 0.000 0.298 93 A C -0.617 176.737 177.584 -0.384 0.000 1.075 93 A CA -0.753 50.971 52.037 -0.521 0.000 0.714 93 A CB 1.125 19.441 19.000 -1.140 0.000 1.299 93 A HN 1.017 nan 8.150 nan 0.000 0.407 94 R N 1.127 121.436 120.500 -0.319 0.000 2.298 94 R HA 0.445 4.785 4.340 -0.000 0.000 0.310 94 R C -1.030 175.123 176.300 -0.246 0.000 1.068 94 R CA -0.247 55.665 56.100 -0.314 0.000 0.957 94 R CB 0.509 30.444 30.300 -0.609 0.000 1.003 94 R HN 0.480 nan 8.270 nan 0.000 0.454 95 V N 5.551 125.398 119.914 -0.111 0.000 2.397 95 V HA -0.009 4.111 4.120 -0.000 0.000 0.262 95 V C 0.897 176.974 176.094 -0.028 0.000 1.047 95 V CA -0.108 62.167 62.300 -0.043 0.000 1.003 95 V CB 0.453 32.322 31.823 0.077 0.000 1.037 95 V HN 0.998 nan 8.190 nan 0.000 0.480 96 S N 3.665 119.312 115.700 -0.087 0.000 2.586 96 S HA -0.058 4.411 4.470 -0.000 0.000 0.256 96 S C 0.727 175.241 174.600 -0.144 0.000 1.392 96 S CA 0.621 58.713 58.200 -0.179 0.000 0.983 96 S CB 0.401 63.496 63.200 -0.174 0.000 0.897 96 S HN 0.925 nan 8.310 nan 0.000 0.566 97 D N -0.548 119.652 120.400 -0.335 0.000 2.479 97 D HA 0.205 4.845 4.640 -0.000 0.000 0.218 97 D C -0.040 176.210 176.300 -0.083 0.000 1.177 97 D CA -0.411 53.491 54.000 -0.162 0.000 0.830 97 D CB -0.455 40.276 40.800 -0.115 0.000 1.014 97 D HN 0.396 nan 8.370 nan 0.000 0.503 98 F N -1.668 118.281 119.950 -0.002 0.000 2.639 98 F HA 0.756 5.283 4.527 -0.000 0.000 0.339 98 F C 1.591 177.367 175.800 -0.040 0.000 1.071 98 F CA -1.262 56.728 58.000 -0.018 0.000 0.994 98 F CB 0.592 39.587 39.000 -0.008 0.000 1.341 98 F HN -0.031 nan 8.300 nan 0.000 0.498 99 G N 0.371 109.284 108.800 0.188 0.000 4.217 99 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.366 99 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.366 99 G C -1.797 173.119 174.900 0.027 0.000 1.707 99 G CA 0.490 45.613 45.100 0.038 0.000 1.697 99 G HN 0.844 nan 8.290 nan 0.000 0.855 100 P HA 0.416 nan 4.420 nan 0.000 0.276 100 P C -0.352 176.933 177.300 -0.026 0.000 1.252 100 P CA 0.704 63.721 63.100 -0.138 0.000 0.802 100 P CB 1.242 32.657 31.700 -0.476 0.000 1.035 101 D N -0.678 119.671 120.400 -0.085 0.000 2.470 101 D HA 0.116 4.756 4.640 -0.000 0.000 0.238 101 D C -0.188 175.914 176.300 -0.331 0.000 1.054 101 D CA 0.493 54.411 54.000 -0.137 0.000 0.896 101 D CB -0.349 40.369 40.800 -0.136 0.000 1.118 101 D HN 0.220 nan 8.370 nan 0.000 0.497 102 F N -0.127 119.747 119.950 -0.127 0.000 2.507 102 F HA 0.529 5.056 4.527 -0.000 0.000 0.325 102 F C -0.963 174.779 175.800 -0.098 0.000 1.116 102 F CA -1.131 56.834 58.000 -0.058 0.000 0.930 102 F CB 1.557 40.438 39.000 -0.198 0.000 1.146 102 F HN -0.225 nan 8.300 nan 0.000 0.447 103 W N 1.505 122.818 121.300 0.021 0.000 2.606 103 W HA 0.693 5.353 4.660 -0.000 0.000 0.332 103 W C 0.371 176.916 176.519 0.044 0.000 1.052 103 W CA -1.225 56.104 57.345 -0.026 0.000 1.223 103 W CB 1.380 30.735 29.460 -0.174 0.000 1.383 103 W HN 0.664 nan 8.180 nan 0.000 0.524 104 G N 0.454 109.417 108.800 0.272 0.000 2.588 104 G HA2 0.174 4.134 3.960 -0.000 0.000 0.281 104 G HA3 0.174 4.134 3.960 -0.000 0.000 0.281 104 G C 0.185 175.319 174.900 0.389 0.000 1.236 104 G CA -0.501 44.754 45.100 0.257 0.000 0.969 104 G HN 0.594 nan 8.290 nan 0.000 0.504 105 Q N -0.388 119.608 119.800 0.326 0.000 2.444 105 Q HA 0.234 4.574 4.340 -0.000 0.000 0.206 105 Q C 1.269 177.536 176.000 0.445 0.000 0.948 105 Q CA 0.459 56.490 55.803 0.379 0.000 0.946 105 Q CB 0.111 28.987 28.738 0.230 0.000 1.027 105 Q HN 0.984 nan 8.270 nan 0.000 0.513 106 G N 0.856 109.898 108.800 0.405 0.000 2.787 106 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.685 106 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.685 106 G C -0.643 174.311 174.900 0.091 0.000 1.437 106 G CA -0.170 45.004 45.100 0.122 0.000 0.872 106 G HN 0.122 nan 8.290 nan 0.000 0.566 107 T N 0.034 114.649 114.554 0.101 0.000 2.881 107 T HA 0.549 4.899 4.350 -0.000 0.000 0.290 107 T C -0.167 174.591 174.700 0.097 0.000 1.000 107 T CA -0.322 61.842 62.100 0.106 0.000 0.978 107 T CB 1.150 70.099 68.868 0.134 0.000 0.997 107 T HN 1.558 nan 8.240 nan 0.000 0.443 108 L N 6.195 127.461 121.223 0.072 0.000 2.380 108 L HA 0.713 5.053 4.340 -0.000 0.000 0.273 108 L C -1.036 175.886 176.870 0.086 0.000 1.138 108 L CA 0.183 55.074 54.840 0.085 0.000 0.832 108 L CB 0.839 42.938 42.059 0.067 0.000 1.124 108 L HN 0.450 nan 8.230 nan 0.000 0.454 109 V N 4.534 124.527 119.914 0.131 0.000 2.525 109 V HA 0.552 4.672 4.120 -0.000 0.000 0.299 109 V C -0.423 175.740 176.094 0.116 0.000 1.034 109 V CA -0.451 61.899 62.300 0.084 0.000 0.863 109 V CB 1.897 33.728 31.823 0.013 0.000 0.999 109 V HN 0.920 nan 8.190 nan 0.000 0.423 110 S N 3.624 119.375 115.700 0.084 0.000 2.482 110 S HA 0.745 5.215 4.470 -0.000 0.000 0.303 110 S C -0.583 174.059 174.600 0.070 0.000 1.091 110 S CA -0.670 57.589 58.200 0.098 0.000 1.057 110 S CB 2.050 65.326 63.200 0.126 0.000 1.031 110 S HN 0.431 nan 8.310 nan 0.000 0.485 111 V N 3.543 123.496 119.914 0.065 0.000 2.380 111 V HA 0.669 4.788 4.120 -0.000 0.000 0.286 111 V C -0.149 175.955 176.094 0.016 0.000 1.015 111 V CA -0.338 61.984 62.300 0.037 0.000 0.834 111 V CB 0.879 32.730 31.823 0.046 0.000 1.009 111 V HN 1.132 nan 8.190 nan 0.000 0.428 112 T N 0.723 115.272 114.554 -0.009 0.000 2.762 112 T HA 0.424 4.774 4.350 -0.000 0.000 0.301 112 T C 0.250 174.897 174.700 -0.089 0.000 1.299 112 T CA -0.433 61.631 62.100 -0.061 0.000 1.005 112 T CB 1.974 70.776 68.868 -0.109 0.000 1.377 112 T HN 0.160 nan 8.240 nan 0.000 0.504 113 S N -0.325 115.295 115.700 -0.134 0.000 2.603 113 S HA 0.533 5.003 4.470 -0.000 0.000 0.232 113 S C 1.051 175.525 174.600 -0.209 0.000 1.016 113 S CA -0.034 58.091 58.200 -0.125 0.000 0.976 113 S CB 0.121 63.268 63.200 -0.088 0.000 0.921 113 S HN 1.116 nan 8.310 nan 0.000 0.516 114 A N 1.730 124.323 122.820 -0.379 0.000 2.584 114 A HA 0.348 4.668 4.320 -0.000 0.000 0.239 114 A C 0.998 178.221 177.584 -0.602 0.000 1.043 114 A CA 0.295 51.900 52.037 -0.720 0.000 0.756 114 A CB 0.113 18.174 19.000 -1.565 0.000 0.963 114 A HN 0.319 nan 8.150 nan 0.000 0.511 115 S N 0.757 116.275 115.700 -0.302 0.000 2.885 115 S HA 0.366 4.836 4.470 -0.000 0.000 0.172 115 S C 0.364 175.104 174.600 0.233 0.000 0.703 115 S CA 0.795 58.983 58.200 -0.020 0.000 0.820 115 S CB 0.436 63.642 63.200 0.010 0.000 0.766 115 S HN 0.840 nan 8.310 nan 0.000 0.605 116 T N 1.783 116.476 114.554 0.232 0.000 4.200 116 T HA 0.210 4.560 4.350 -0.000 0.000 0.210 116 T C -0.780 174.078 174.700 0.263 0.000 0.898 116 T CA -0.464 61.835 62.100 0.331 0.000 1.549 116 T CB 0.523 69.507 68.868 0.194 0.000 0.757 116 T HN 0.097 nan 8.240 nan 0.000 0.613 117 K N 1.143 121.717 120.400 0.289 0.000 2.219 117 K HA 0.585 4.905 4.320 -0.000 0.000 0.258 117 K C 0.709 177.504 176.600 0.325 0.000 1.008 117 K CA -0.128 56.298 56.287 0.232 0.000 0.928 117 K CB 0.738 33.350 32.500 0.187 0.000 0.983 117 K HN 0.483 nan 8.250 nan 0.000 0.484 118 G N 2.301 111.248 108.800 0.246 0.000 2.488 118 G HA2 0.408 4.368 3.960 -0.000 0.000 0.318 118 G HA3 0.408 4.368 3.960 -0.000 0.000 0.318 118 G C -2.579 172.432 174.900 0.186 0.000 1.188 118 G CA -1.231 44.042 45.100 0.289 0.000 0.944 118 G HN 0.461 nan 8.290 nan 0.000 0.495 119 P HA 0.276 nan 4.420 nan 0.000 0.284 119 P C -0.544 176.705 177.300 -0.085 0.000 1.253 119 P CA -0.324 62.767 63.100 -0.014 0.000 0.800 119 P CB 1.675 33.228 31.700 -0.246 0.000 0.961 120 S N 1.324 116.953 115.700 -0.118 0.000 2.499 120 S HA 0.363 4.833 4.470 -0.000 0.000 0.279 120 S C 0.097 174.366 174.600 -0.551 0.000 1.219 120 S CA -0.592 57.410 58.200 -0.331 0.000 1.062 120 S CB 0.728 63.749 63.200 -0.300 0.000 0.978 120 S HN 0.231 nan 8.310 nan 0.000 0.489 121 V N 4.630 124.163 119.914 -0.635 0.000 2.350 121 V HA 0.462 4.582 4.120 -0.000 0.000 0.285 121 V C -1.031 174.718 176.094 -0.575 0.000 1.014 121 V CA -0.569 61.428 62.300 -0.505 0.000 0.831 121 V CB -0.040 31.613 31.823 -0.282 0.000 1.000 121 V HN 0.706 nan 8.190 nan 0.000 0.433 122 F N 6.227 126.177 119.950 -0.000 0.000 2.458 122 F HA 0.645 5.172 4.527 -0.000 0.000 0.330 122 F C -1.960 173.850 175.800 0.017 0.000 1.082 122 F CA -3.014 54.991 58.000 0.009 0.000 0.995 122 F CB 1.512 40.520 39.000 0.012 0.000 1.170 122 F HN 0.268 nan 8.300 nan 0.000 0.478 123 P HA 0.250 nan 4.420 nan 0.000 0.279 123 P C -1.057 176.324 177.300 0.135 0.000 1.239 123 P CA -0.111 63.078 63.100 0.150 0.000 0.789 123 P CB 1.411 33.188 31.700 0.128 0.000 0.933 124 L N 2.610 123.905 121.223 0.121 0.000 2.298 124 L HA 0.732 5.072 4.340 -0.000 0.000 0.284 124 L C 0.113 177.018 176.870 0.059 0.000 1.013 124 L CA -0.435 54.453 54.840 0.079 0.000 0.824 124 L CB 1.473 43.574 42.059 0.070 0.000 1.221 124 L HN 0.505 nan 8.230 nan 0.000 0.418 125 A N 4.803 127.644 122.820 0.034 0.000 2.589 125 A HA 0.849 5.169 4.320 -0.000 0.000 0.296 125 A C -2.730 174.857 177.584 0.005 0.000 1.062 125 A CA -0.881 51.167 52.037 0.019 0.000 0.686 125 A CB 1.434 20.454 19.000 0.033 0.000 1.282 125 A HN 0.480 nan 8.150 nan 0.000 0.404 126 P HA 0.459 nan 4.420 nan 0.000 0.276 126 P C 0.686 177.984 177.300 -0.003 0.000 1.261 126 P CA -0.459 62.636 63.100 -0.008 0.000 0.800 126 P CB 0.754 32.446 31.700 -0.014 0.000 1.066 127 C N 0.226 119.522 119.300 -0.005 0.000 6.442 127 C HA -0.039 4.421 4.460 -0.000 0.000 0.290 127 C C 2.579 177.568 174.990 -0.001 0.000 1.204 127 C CA 1.309 60.326 59.018 -0.003 0.000 1.939 127 C CB -1.397 26.340 27.740 -0.005 0.000 1.927 127 C HN 0.706 nan 8.230 nan 0.000 0.361 128 S N -1.849 113.850 115.700 -0.002 0.000 2.631 128 S HA 0.095 4.565 4.470 -0.000 0.000 0.246 128 S C 1.707 176.306 174.600 -0.002 0.000 1.068 128 S CA -0.335 57.864 58.200 -0.000 0.000 0.995 128 S CB -0.138 63.062 63.200 0.001 0.000 0.944 128 S HN 0.488 nan 8.310 nan 0.000 0.529 129 R N 2.050 122.548 120.500 -0.004 0.000 2.064 129 R HA 0.097 4.437 4.340 -0.000 0.000 0.228 129 R C 0.736 177.032 176.300 -0.007 0.000 1.144 129 R CA 1.219 57.316 56.100 -0.005 0.000 0.932 129 R CB -0.354 29.942 30.300 -0.006 0.000 0.833 129 R HN 0.263 nan 8.270 nan 0.000 0.429 134 S N 1.178 116.876 115.700 -0.004 0.000 2.582 134 S HA 0.446 4.916 4.470 -0.000 0.000 0.249 134 S C 0.059 174.657 174.600 -0.004 0.000 1.072 134 S CA -0.529 57.670 58.200 -0.002 0.000 1.115 134 S CB 0.169 63.369 63.200 -0.001 0.000 0.790 134 S HN 0.415 nan 8.310 nan 0.000 0.459 135 E N 0.885 121.081 120.200 -0.007 0.000 2.285 135 E HA 0.371 4.721 4.350 -0.000 0.000 0.254 135 E C 0.576 177.172 176.600 -0.008 0.000 1.011 135 E CA -0.267 56.128 56.400 -0.008 0.000 0.873 135 E CB 1.235 30.927 29.700 -0.013 0.000 1.229 135 E HN 0.399 nan 8.360 nan 0.000 0.422 136 S N -1.110 114.585 115.700 -0.008 0.000 2.501 136 S HA 0.036 4.506 4.470 -0.000 0.000 0.220 136 S C 0.524 175.118 174.600 -0.012 0.000 0.997 136 S CA 0.085 58.282 58.200 -0.006 0.000 0.919 136 S CB 0.275 63.473 63.200 -0.004 0.000 0.778 136 S HN 0.364 nan 8.310 nan 0.000 0.523 137 T N 1.506 116.048 114.554 -0.021 0.000 3.505 137 T HA 0.608 4.958 4.350 -0.000 0.000 0.308 137 T C -0.251 174.421 174.700 -0.048 0.000 0.767 137 T CA -0.300 61.779 62.100 -0.036 0.000 1.194 137 T CB 0.792 69.641 68.868 -0.032 0.000 0.997 137 T HN 0.494 nan 8.240 nan 0.000 0.504 138 A N 2.092 124.877 122.820 -0.058 0.000 2.301 138 A HA 0.977 5.296 4.320 -0.000 0.000 0.287 138 A C 0.389 177.914 177.584 -0.097 0.000 1.274 138 A CA -0.525 51.475 52.037 -0.062 0.000 0.865 138 A CB 0.318 19.287 19.000 -0.051 0.000 1.324 138 A HN 0.991 nan 8.150 nan 0.000 0.508 139 A N -0.614 122.152 122.820 -0.090 0.000 2.342 139 A HA 0.688 5.008 4.320 -0.000 0.000 0.323 139 A C -0.670 176.843 177.584 -0.118 0.000 1.125 139 A CA -0.426 51.541 52.037 -0.115 0.000 0.785 139 A CB 0.591 19.546 19.000 -0.074 0.000 1.221 139 A HN 0.704 nan 8.150 nan 0.000 0.463 140 L N 1.436 122.554 121.223 -0.176 0.000 2.323 140 L HA 0.908 5.248 4.340 -0.000 0.000 0.265 140 L C 0.579 177.436 176.870 -0.022 0.000 1.012 140 L CA -0.607 54.169 54.840 -0.106 0.000 0.820 140 L CB 2.468 44.416 42.059 -0.185 0.000 1.334 140 L HN 0.958 nan 8.230 nan 0.000 0.427 141 G N -0.177 108.727 108.800 0.174 0.000 2.548 141 G HA2 0.472 4.432 3.960 -0.000 0.000 0.301 141 G HA3 0.472 4.432 3.960 -0.000 0.000 0.301 141 G C -2.253 172.857 174.900 0.351 0.000 1.349 141 G CA -0.338 44.979 45.100 0.362 0.000 0.792 141 G HN 0.554 nan 8.290 nan 0.000 0.481 142 c N 0.102 118.879 118.600 0.296 0.000 2.364 142 c HA 0.619 5.189 4.570 -0.000 0.000 0.324 142 c C -0.314 173.830 174.090 0.091 0.000 1.234 142 c CA -0.599 55.800 56.329 0.117 0.000 1.417 142 c CB 0.343 42.825 42.510 -0.048 0.000 2.101 142 c HN 0.749 nan 8.230 nan 0.000 0.466 143 L N 5.773 127.053 121.223 0.095 0.000 2.261 143 L HA 0.530 4.870 4.340 -0.000 0.000 0.289 143 L C -0.315 176.591 176.870 0.060 0.000 1.059 143 L CA 0.307 55.212 54.840 0.109 0.000 0.816 143 L CB 0.762 42.933 42.059 0.185 0.000 1.191 143 L HN 0.503 nan 8.230 nan 0.000 0.431 144 V N 6.390 126.327 119.914 0.038 0.000 2.299 144 V HA 0.275 4.394 4.120 -0.000 0.000 0.255 144 V C 0.528 176.690 176.094 0.115 0.000 1.100 144 V CA -0.494 61.792 62.300 -0.023 0.000 0.938 144 V CB 0.051 31.799 31.823 -0.125 0.000 1.139 144 V HN 0.773 nan 8.190 nan 0.000 0.490 145 K N 3.038 123.509 120.400 0.118 0.000 2.087 145 K HA 0.245 4.565 4.320 -0.000 0.000 0.255 145 K C -0.225 176.512 176.600 0.229 0.000 0.988 145 K CA -0.592 55.822 56.287 0.211 0.000 0.915 145 K CB 0.668 33.349 32.500 0.301 0.000 1.043 145 K HN 0.640 nan 8.250 nan 0.000 0.457 146 D N 2.327 122.859 120.400 0.221 0.000 3.091 146 D HA -0.247 4.393 4.640 -0.000 0.000 0.215 146 D C -1.004 175.451 176.300 0.258 0.000 1.214 146 D CA 1.311 55.423 54.000 0.187 0.000 0.870 146 D CB -1.162 39.726 40.800 0.147 0.000 0.874 146 D HN 0.489 nan 8.370 nan 0.000 0.393 147 Y N -0.819 119.552 120.300 0.119 0.000 2.638 147 Y HA 0.814 5.364 4.550 -0.000 0.000 0.339 147 Y C -1.291 174.782 175.900 0.289 0.000 1.084 147 Y CA -1.929 56.224 58.100 0.089 0.000 1.068 147 Y CB 1.590 39.913 38.460 -0.228 0.000 1.294 147 Y HN 0.027 nan 8.280 nan 0.000 0.480 148 F N 2.871 122.952 119.950 0.219 0.000 2.669 148 F HA 0.649 5.176 4.527 -0.000 0.000 0.315 148 F C -3.136 172.853 175.800 0.315 0.000 1.109 148 F CA -1.688 56.415 58.000 0.171 0.000 1.028 148 F CB 2.313 41.403 39.000 0.151 0.000 1.287 148 F HN 0.484 nan 8.300 nan 0.000 0.452 149 P HA 0.299 nan 4.420 nan 0.000 0.325 149 P C -1.057 175.980 177.300 -0.437 0.000 1.298 149 P CA -0.307 62.137 63.100 -1.092 0.000 0.771 149 P CB 1.436 32.375 31.700 -1.267 0.000 1.389 150 E N 0.168 119.958 120.200 -0.683 0.000 2.392 150 E HA 0.244 4.594 4.350 -0.000 0.000 0.259 150 E C -1.750 174.784 176.600 -0.109 0.000 1.108 150 E CA -0.853 55.343 56.400 -0.341 0.000 0.916 150 E CB -0.220 29.209 29.700 -0.452 0.000 0.989 150 E HN 0.444 nan 8.360 nan 0.000 0.432 151 P HA 0.400 nan 4.420 nan 0.000 0.291 151 P C -1.046 176.319 177.300 0.109 0.000 1.304 151 P CA -0.668 62.467 63.100 0.059 0.000 0.929 151 P CB 1.646 33.355 31.700 0.015 0.000 1.317 152 V N -0.271 119.650 119.914 0.012 0.000 2.769 152 V HA 0.475 4.595 4.120 -0.000 0.000 0.312 152 V C -0.159 175.894 176.094 -0.069 0.000 1.061 152 V CA -0.250 61.965 62.300 -0.141 0.000 0.931 152 V CB 2.175 33.675 31.823 -0.539 0.000 1.010 152 V HN 0.604 nan 8.190 nan 0.000 0.433 153 T N 3.732 118.243 114.554 -0.072 0.000 2.791 153 T HA 0.622 4.972 4.350 -0.000 0.000 0.288 153 T C -0.370 174.292 174.700 -0.063 0.000 0.999 153 T CA -0.173 61.903 62.100 -0.040 0.000 0.952 153 T CB 1.287 70.139 68.868 -0.026 0.000 0.938 153 T HN 0.362 nan 8.240 nan 0.000 0.444 163 S N -0.360 115.361 115.700 0.035 0.000 3.587 163 S HA -0.176 4.294 4.470 -0.000 0.000 0.337 163 S C 1.281 175.902 174.600 0.035 0.000 1.119 163 S CA 1.804 60.014 58.200 0.017 0.000 0.976 163 S CB -1.351 61.854 63.200 0.008 0.000 0.922 163 S HN 1.090 nan 8.310 nan 0.000 0.503 164 G N -0.719 108.121 108.800 0.067 0.000 2.213 164 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.226 164 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.226 164 G C 0.920 175.869 174.900 0.081 0.000 0.992 164 G CA 0.968 46.111 45.100 0.073 0.000 0.632 164 G HN 1.578 nan 8.290 nan 0.000 0.511 165 A N 0.558 123.427 122.820 0.082 0.000 1.827 165 A HA 0.386 4.706 4.320 -0.000 0.000 0.215 165 A C 1.518 179.157 177.584 0.091 0.000 1.212 165 A CA 1.396 53.476 52.037 0.071 0.000 0.624 165 A CB -0.602 18.435 19.000 0.061 0.000 0.853 165 A HN 1.260 nan 8.150 nan 0.000 0.450 166 L N 0.393 121.693 121.223 0.128 0.000 2.601 166 L HA 0.041 4.381 4.340 -0.000 0.000 0.277 166 L C 0.634 177.577 176.870 0.122 0.000 1.219 166 L CA 0.829 55.747 54.840 0.129 0.000 0.915 166 L CB 0.765 42.936 42.059 0.187 0.000 1.160 166 L HN 0.556 nan 8.230 nan 0.000 0.494 167 T N 0.508 115.099 114.554 0.063 0.000 3.051 167 T HA 0.060 4.410 4.350 -0.000 0.000 0.254 167 T C 0.471 175.173 174.700 0.003 0.000 0.916 167 T CA -0.180 61.949 62.100 0.047 0.000 0.894 167 T CB 0.461 69.354 68.868 0.043 0.000 1.251 167 T HN 0.506 nan 8.240 nan 0.000 0.517 168 S N 1.720 117.416 115.700 -0.007 0.000 2.528 168 S HA 0.578 5.048 4.470 -0.000 0.000 0.277 168 S C 0.720 175.287 174.600 -0.055 0.000 1.297 168 S CA 0.348 58.533 58.200 -0.025 0.000 1.052 168 S CB 0.568 63.760 63.200 -0.013 0.000 0.917 168 S HN 0.871 nan 8.310 nan 0.000 0.492 172 H N 2.508 121.598 119.070 0.035 0.000 3.036 172 H HA 0.486 5.041 4.556 -0.000 0.000 0.295 172 H C -0.664 174.792 175.328 0.213 0.000 1.124 172 H CA -0.278 55.802 56.048 0.053 0.000 1.507 172 H CB 1.594 31.368 29.762 0.020 0.000 1.591 172 H HN 0.597 nan 8.280 nan 0.000 0.510 173 T N 6.573 121.388 114.554 0.435 0.000 2.739 173 T HA 0.185 4.535 4.350 -0.000 0.000 0.298 173 T C 0.399 175.342 174.700 0.406 0.000 0.929 173 T CA -0.204 62.145 62.100 0.414 0.000 1.014 173 T CB -0.477 68.556 68.868 0.275 0.000 0.914 173 T HN 0.191 nan 8.240 nan 0.000 0.509 174 F N 3.887 123.932 119.950 0.159 0.000 2.435 174 F HA 0.347 4.874 4.527 -0.000 0.000 0.316 174 F C -1.551 174.323 175.800 0.124 0.000 1.220 174 F CA -2.170 55.897 58.000 0.113 0.000 1.241 174 F CB -0.425 38.578 39.000 0.005 0.000 1.234 174 F HN 0.335 nan 8.300 nan 0.000 0.569 175 P HA 0.291 nan 4.420 nan 0.000 0.275 175 P C -1.144 176.294 177.300 0.229 0.000 1.228 175 P CA -0.394 62.833 63.100 0.212 0.000 0.786 175 P CB 0.644 32.442 31.700 0.162 0.000 0.927 176 A N 2.449 125.406 122.820 0.229 0.000 2.407 176 A HA 0.337 4.657 4.320 -0.000 0.000 0.248 176 A C -0.110 177.593 177.584 0.199 0.000 1.082 176 A CA -0.216 51.976 52.037 0.258 0.000 0.785 176 A CB 0.118 19.326 19.000 0.347 0.000 1.020 176 A HN 0.450 nan 8.150 nan 0.000 0.489 177 V N 3.727 123.724 119.914 0.137 0.000 2.435 177 V HA 0.490 4.610 4.120 -0.000 0.000 0.290 177 V C -0.607 175.431 176.094 -0.094 0.000 1.030 177 V CA -0.782 61.542 62.300 0.040 0.000 0.881 177 V CB 1.350 33.191 31.823 0.029 0.000 0.983 177 V HN 0.863 nan 8.190 nan 0.000 0.445 178 L N 6.959 128.061 121.223 -0.202 0.000 2.358 178 L HA 0.448 4.788 4.340 -0.000 0.000 0.274 178 L C 0.472 177.176 176.870 -0.276 0.000 1.136 178 L CA 0.460 55.011 54.840 -0.483 0.000 0.970 178 L CB 0.137 41.898 42.059 -0.495 0.000 1.314 178 L HN 0.823 nan 8.230 nan 0.000 0.427 179 Q N 1.349 121.016 119.800 -0.222 0.000 2.469 179 Q HA 0.115 4.455 4.340 -0.000 0.000 0.279 179 Q C 0.924 176.854 176.000 -0.118 0.000 1.097 179 Q CA 0.711 56.441 55.803 -0.121 0.000 0.951 179 Q CB 0.549 29.241 28.738 -0.077 0.000 1.297 179 Q HN 0.858 nan 8.270 nan 0.000 0.465 183 G N 1.405 110.142 108.800 -0.105 0.000 2.320 183 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.291 183 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.291 183 G C 0.022 174.878 174.900 -0.074 0.000 0.994 183 G CA 1.164 46.194 45.100 -0.115 0.000 0.760 183 G HN 0.797 nan 8.290 nan 0.000 0.514 184 L N -0.500 120.673 121.223 -0.084 0.000 2.322 184 L HA 0.527 4.867 4.340 -0.000 0.000 0.281 184 L C 0.293 177.096 176.870 -0.112 0.000 1.014 184 L CA -1.363 53.493 54.840 0.026 0.000 0.815 184 L CB 1.092 43.172 42.059 0.036 0.000 1.247 184 L HN 0.060 nan 8.230 nan 0.000 0.421 185 Y N 1.195 121.344 120.300 -0.252 0.000 2.299 185 Y HA 0.390 4.940 4.550 -0.000 0.000 0.335 185 Y C 0.640 176.340 175.900 -0.334 0.000 1.287 185 Y CA -0.167 57.662 58.100 -0.451 0.000 1.424 185 Y CB 1.253 39.174 38.460 -0.899 0.000 1.326 185 Y HN 0.464 nan 8.280 nan 0.000 0.567 186 S N 1.158 116.919 115.700 0.101 0.000 2.547 186 S HA 0.769 5.239 4.470 -0.000 0.000 0.270 186 S C -1.806 172.969 174.600 0.291 0.000 1.150 186 S CA -0.846 57.521 58.200 0.278 0.000 0.850 186 S CB 1.919 65.211 63.200 0.154 0.000 1.118 186 S HN 0.563 nan 8.310 nan 0.000 0.461 187 L N -1.063 120.326 121.223 0.276 0.000 2.622 187 L HA 0.948 5.288 4.340 -0.000 0.000 0.258 187 L C -0.839 176.113 176.870 0.136 0.000 0.996 187 L CA -0.448 54.517 54.840 0.209 0.000 0.858 187 L CB 1.416 43.629 42.059 0.256 0.000 1.449 187 L HN 0.495 nan 8.230 nan 0.000 0.411 188 S N 0.136 115.899 115.700 0.104 0.000 2.689 188 S HA 0.875 5.345 4.470 -0.000 0.000 0.306 188 S C -0.730 173.977 174.600 0.178 0.000 1.104 188 S CA -0.517 57.718 58.200 0.058 0.000 0.973 188 S CB 1.634 64.758 63.200 -0.126 0.000 1.121 188 S HN 0.896 nan 8.310 nan 0.000 0.523 189 S N 1.466 117.299 115.700 0.222 0.000 2.609 189 S HA 0.466 4.936 4.470 -0.000 0.000 0.250 189 S C -0.910 173.940 174.600 0.417 0.000 1.112 189 S CA -0.678 57.754 58.200 0.388 0.000 1.102 189 S CB -0.162 63.296 63.200 0.430 0.000 1.124 189 S HN 0.721 nan 8.310 nan 0.000 0.460 190 V N 2.366 122.441 119.914 0.268 0.000 2.732 190 V HA 0.947 5.067 4.120 -0.000 0.000 0.310 190 V C -0.055 175.976 176.094 -0.106 0.000 1.053 190 V CA -0.751 61.597 62.300 0.081 0.000 0.957 190 V CB 1.616 33.457 31.823 0.030 0.000 1.018 190 V HN 0.778 nan 8.190 nan 0.000 0.452 191 V N 2.851 122.519 119.914 -0.411 0.000 2.398 191 V HA 0.486 4.606 4.120 -0.000 0.000 0.282 191 V C 0.144 176.000 176.094 -0.398 0.000 1.014 191 V CA 0.305 62.281 62.300 -0.541 0.000 0.838 191 V CB 1.309 32.462 31.823 -1.117 0.000 1.018 191 V HN 1.320 nan 8.190 nan 0.000 0.432 192 T N 6.511 120.931 114.554 -0.222 0.000 2.853 192 T HA 0.517 4.867 4.350 -0.000 0.000 0.298 192 T C -0.299 174.282 174.700 -0.198 0.000 0.978 192 T CA 0.685 62.679 62.100 -0.175 0.000 1.152 192 T CB 0.266 69.084 68.868 -0.084 0.000 0.914 192 T HN 1.684 nan 8.240 nan 0.000 0.539 193 V N 3.265 123.045 119.914 -0.223 0.000 3.114 193 V HA 0.837 4.957 4.120 -0.000 0.000 0.308 193 V C -2.926 173.104 176.094 -0.106 0.000 1.168 193 V CA -2.735 59.458 62.300 -0.179 0.000 1.015 193 V CB 2.071 33.698 31.823 -0.328 0.000 1.050 193 V HN 0.691 nan 8.190 nan 0.000 0.433 194 P HA 0.135 nan 4.420 nan 0.000 0.271 194 P C 0.742 178.045 177.300 0.004 0.000 1.220 194 P CA 0.501 63.597 63.100 -0.008 0.000 0.768 194 P CB 1.543 33.253 31.700 0.017 0.000 0.848 195 S N 1.475 117.173 115.700 -0.004 0.000 2.561 195 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 195 S C 1.639 176.255 174.600 0.026 0.000 0.977 195 S CA 0.953 59.157 58.200 0.007 0.000 0.926 195 S CB -0.899 62.299 63.200 -0.003 0.000 0.769 195 S HN 0.527 nan 8.310 nan 0.000 0.533 196 S N 1.394 117.109 115.700 0.026 0.000 2.345 196 S HA 0.050 4.520 4.470 -0.000 0.000 0.219 196 S C 1.676 176.300 174.600 0.040 0.000 1.031 196 S CA 0.987 59.204 58.200 0.028 0.000 0.984 196 S CB -0.970 62.242 63.200 0.021 0.000 0.874 196 S HN 0.464 nan 8.310 nan 0.000 0.451 197 S N 0.341 116.073 115.700 0.054 0.000 2.573 197 S HA 0.376 4.846 4.470 -0.000 0.000 0.244 197 S C 0.929 175.594 174.600 0.108 0.000 0.984 197 S CA -0.511 57.726 58.200 0.063 0.000 1.001 197 S CB -0.542 62.690 63.200 0.053 0.000 0.788 197 S HN 0.386 nan 8.310 nan 0.000 0.456 198 L N 1.527 122.825 121.223 0.124 0.000 2.072 198 L HA 0.324 4.664 4.340 -0.000 0.000 0.205 198 L C 1.997 178.972 176.870 0.175 0.000 1.079 198 L CA 1.823 56.788 54.840 0.209 0.000 0.752 198 L CB -0.748 41.386 42.059 0.124 0.000 0.906 198 L HN 0.439 nan 8.230 nan 0.000 0.436 199 G N -0.952 107.907 108.800 0.097 0.000 3.424 199 G HA2 0.222 4.182 3.960 -0.000 0.000 0.263 199 G HA3 0.222 4.182 3.960 -0.000 0.000 0.263 199 G C 0.156 175.081 174.900 0.042 0.000 1.310 199 G CA 0.562 45.703 45.100 0.069 0.000 1.089 199 G HN 0.439 nan 8.290 nan 0.000 0.534 206 Y N 1.277 121.667 120.300 0.150 0.000 2.363 206 Y HA 0.593 5.143 4.550 -0.000 0.000 0.325 206 Y C 0.304 176.403 175.900 0.331 0.000 0.984 206 Y CA -0.724 57.544 58.100 0.280 0.000 1.248 206 Y CB 1.996 40.601 38.460 0.241 0.000 1.116 206 Y HN 0.526 nan 8.280 nan 0.000 0.470 207 T N 3.026 117.835 114.554 0.424 0.000 2.881 207 T HA 0.378 4.728 4.350 -0.000 0.000 0.291 207 T C -0.459 174.107 174.700 -0.224 0.000 0.990 207 T CA -0.688 61.472 62.100 0.099 0.000 0.976 207 T CB 0.239 69.126 68.868 0.032 0.000 0.970 207 T HN 0.746 nan 8.240 nan 0.000 0.438 208 c N 3.134 121.289 118.600 -0.740 0.000 2.405 208 c HA 0.751 5.321 4.570 -0.000 0.000 0.365 208 c C -0.007 173.753 174.090 -0.549 0.000 1.233 208 c CA -0.998 54.615 56.329 -1.194 0.000 2.230 208 c CB -0.695 40.894 42.510 -1.535 0.000 2.443 208 c HN 0.866 nan 8.230 nan 0.000 0.556 209 N N 1.774 120.211 118.700 -0.438 0.000 2.626 209 N HA 0.465 5.205 4.740 -0.000 0.000 0.249 209 N C -0.939 174.440 175.510 -0.218 0.000 1.021 209 N CA -0.433 52.469 53.050 -0.246 0.000 0.886 209 N CB 1.505 39.899 38.487 -0.155 0.000 1.149 209 N HN 0.637 nan 8.380 nan 0.000 0.517 210 V N 1.787 121.573 119.914 -0.213 0.000 2.488 210 V HA 0.279 4.399 4.120 -0.000 0.000 0.277 210 V C 0.133 176.147 176.094 -0.133 0.000 1.046 210 V CA -0.476 61.712 62.300 -0.187 0.000 0.986 210 V CB 0.747 32.441 31.823 -0.215 0.000 0.989 210 V HN 0.646 nan 8.190 nan 0.000 0.475 211 N N 3.152 121.787 118.700 -0.107 0.000 2.342 211 N HA 0.309 5.049 4.740 -0.000 0.000 0.293 211 N C -0.905 174.598 175.510 -0.011 0.000 1.026 211 N CA -0.465 52.551 53.050 -0.056 0.000 0.857 211 N CB 1.393 39.852 38.487 -0.046 0.000 1.256 211 N HN 0.891 nan 8.380 nan 0.000 0.484 212 H N 3.452 122.450 119.070 -0.120 0.000 2.380 212 H HA 0.204 4.760 4.556 -0.000 0.000 0.231 212 H C 0.376 175.669 175.328 -0.059 0.000 1.415 212 H CA -0.278 55.703 56.048 -0.111 0.000 1.433 212 H CB 0.631 30.314 29.762 -0.132 0.000 1.544 212 H HN 0.563 nan 8.280 nan 0.000 0.503 213 K N 1.265 121.612 120.400 -0.088 0.000 2.077 213 K HA -0.171 4.149 4.320 -0.000 0.000 0.213 213 K C -1.028 175.426 176.600 -0.243 0.000 1.051 213 K CA 1.994 58.200 56.287 -0.135 0.000 0.929 213 K CB -0.705 31.749 32.500 -0.077 0.000 0.715 213 K HN 0.448 nan 8.250 nan 0.000 0.451 214 P HA -0.204 nan 4.420 nan 0.000 0.217 214 P C 1.331 178.410 177.300 -0.369 0.000 1.151 214 P CA 1.539 64.427 63.100 -0.354 0.000 0.849 214 P CB 0.081 31.560 31.700 -0.370 0.000 0.787 215 S N -2.439 112.890 115.700 -0.619 0.000 2.535 215 S HA 0.078 4.548 4.470 -0.000 0.000 0.214 215 S C 0.537 175.049 174.600 -0.146 0.000 0.980 215 S CA -0.079 57.951 58.200 -0.283 0.000 0.907 215 S CB -1.264 61.842 63.200 -0.156 0.000 0.790 215 S HN 0.080 nan 8.310 nan 0.000 0.510 216 N N 0.813 119.415 118.700 -0.164 0.000 2.738 216 N HA -0.115 4.625 4.740 -0.000 0.000 0.249 216 N C -1.188 174.291 175.510 -0.052 0.000 1.047 216 N CA 0.821 53.820 53.050 -0.086 0.000 0.707 216 N CB -1.166 37.286 38.487 -0.059 0.000 0.937 216 N HN 0.302 nan 8.380 nan 0.000 0.545 217 T N 0.598 115.127 114.554 -0.041 0.000 2.887 217 T HA 0.553 4.903 4.350 -0.000 0.000 0.288 217 T C -0.315 174.375 174.700 -0.017 0.000 1.021 217 T CA -0.524 61.571 62.100 -0.009 0.000 1.000 217 T CB 2.343 71.234 68.868 0.038 0.000 1.034 217 T HN 0.040 nan 8.240 nan 0.000 0.467 218 K N 1.800 122.181 120.400 -0.033 0.000 2.535 218 K HA 0.676 4.996 4.320 -0.000 0.000 0.250 218 K C -1.545 175.016 176.600 -0.065 0.000 0.948 218 K CA -0.672 55.585 56.287 -0.050 0.000 0.796 218 K CB 2.316 34.788 32.500 -0.046 0.000 1.216 218 K HN 0.307 nan 8.250 nan 0.000 0.432 219 V N 1.949 121.808 119.914 -0.092 0.000 2.735 219 V HA 0.420 4.540 4.120 -0.000 0.000 0.310 219 V C -1.110 174.908 176.094 -0.126 0.000 1.061 219 V CA -0.928 61.308 62.300 -0.105 0.000 0.913 219 V CB 2.226 33.973 31.823 -0.128 0.000 1.005 219 V HN 0.709 nan 8.190 nan 0.000 0.428 220 D N 2.976 123.309 120.400 -0.111 0.000 2.473 220 D HA 0.385 5.025 4.640 -0.000 0.000 0.253 220 D C -0.678 175.559 176.300 -0.105 0.000 1.233 220 D CA -0.535 53.394 54.000 -0.119 0.000 0.908 220 D CB 2.300 43.049 40.800 -0.085 0.000 1.170 220 D HN 0.361 nan 8.370 nan 0.000 0.558 221 K N 2.079 122.398 120.400 -0.134 0.000 2.339 221 K HA 0.316 4.636 4.320 -0.000 0.000 0.264 221 K C -0.143 176.423 176.600 -0.058 0.000 0.986 221 K CA -0.490 55.744 56.287 -0.088 0.000 0.866 221 K CB 1.215 33.656 32.500 -0.099 0.000 1.103 221 K HN 0.064 nan 8.250 nan 0.000 0.441 226 E N 3.497 123.785 120.200 0.147 0.000 2.207 226 E HA 0.649 4.999 4.350 -0.000 0.000 0.270 226 E C -2.366 174.300 176.600 0.111 0.000 0.927 226 E CA -1.689 54.791 56.400 0.134 0.000 0.799 226 E CB 1.915 31.670 29.700 0.093 0.000 1.172 226 E HN 0.511 nan 8.360 nan 0.000 0.404 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.142 63.100 0.070 0.000 0.800 227 P CB 0.000 31.743 31.700 0.072 0.000 0.726