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 1qjv_1_A DATA FIRST_RESID 25 DATA SEQUENCE ATTYNAVVSK SSSDGKTFKT IADAIASAPA GSTPFVILIK NGVYNERLTI DATA SEQUENCE TRNNLHLKGE SRNGAVIAAA TAAGTLKSDG SKWGTAGSST ITISAKDFSA DATA SEQUENCE QSLTIRNDFD FPANQAKSDS DSSKIKDTQA VALYVTKSGD RAYFKDVSLV DATA SEQUENCE GYQDTLYVSG GRSFFSDcRI SGTVDFIFGD GTALFNNcDL VSRYRADVKS DATA SEQUENCE GNVSGYLTAP STNINQKYGL VITNSRVIRE SDSVPAKSYG LGRPWHPTTT DATA SEQUENCE FSDGRYADPN AIGQTVFLNT SMDNHIYGWD KMSGKDKNGN TIWFNPEDSR DATA SEQUENCE FFEYKSYGAG AAVSKDRRQL TDAQAAEYTQ SKVLGDWTPT LP 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.495 177.584 -0.148 0.000 1.274 25 A CA 0.000 51.978 52.037 -0.099 0.000 0.836 25 A CB 0.000 18.952 19.000 -0.079 0.000 0.831 26 T N -0.312 114.126 114.554 -0.194 0.000 2.723 26 T HA 0.552 4.912 4.350 0.016 0.000 0.297 26 T C 0.133 174.537 174.700 -0.493 0.000 0.925 26 T CA 0.107 62.017 62.100 -0.317 0.000 1.030 26 T CB 1.049 69.731 68.868 -0.310 0.000 0.905 26 T HN 0.936 nan 8.240 nan 0.000 0.502 27 T N 3.595 117.874 114.554 -0.458 0.000 2.771 27 T HA 0.495 4.854 4.350 0.016 0.000 0.281 27 T C -1.167 173.234 174.700 -0.499 0.000 0.982 27 T CA -0.725 61.118 62.100 -0.428 0.000 0.978 27 T CB 0.157 68.896 68.868 -0.216 0.000 0.930 27 T HN 0.528 nan 8.240 nan 0.000 0.447 28 Y N 4.459 124.693 120.300 -0.110 0.000 2.341 28 Y HA 0.341 4.900 4.550 0.015 0.000 0.340 28 Y C 1.406 177.190 175.900 -0.194 0.000 0.997 28 Y CA -1.028 56.981 58.100 -0.152 0.000 1.149 28 Y CB 0.876 39.275 38.460 -0.103 0.000 1.171 28 Y HN 0.708 nan 8.280 nan 0.000 0.494 29 N N 1.774 120.333 118.700 -0.236 0.000 2.409 29 N HA 0.199 4.948 4.740 0.016 0.000 0.179 29 N C -0.130 175.252 175.510 -0.214 0.000 1.032 29 N CA 0.847 53.657 53.050 -0.400 0.000 0.898 29 N CB 0.339 38.145 38.487 -1.135 0.000 0.971 29 N HN 0.627 nan 8.380 nan 0.000 0.441 30 A N -0.451 122.283 122.820 -0.143 0.000 2.594 30 A HA 0.664 4.994 4.320 0.016 0.000 0.295 30 A C -1.595 176.042 177.584 0.088 0.000 1.071 30 A CA -0.563 51.539 52.037 0.108 0.000 0.685 30 A CB 1.340 20.415 19.000 0.124 0.000 1.285 30 A HN -0.136 nan 8.150 nan 0.000 0.405 31 V N 1.070 121.102 119.914 0.196 0.000 2.638 31 V HA 0.566 4.696 4.120 0.016 0.000 0.306 31 V C -0.574 175.625 176.094 0.174 0.000 1.052 31 V CA -0.590 61.758 62.300 0.082 0.000 0.885 31 V CB 1.661 33.505 31.823 0.036 0.000 0.999 31 V HN 0.762 nan 8.190 nan 0.000 0.424 32 V N 4.069 124.021 119.914 0.064 0.000 2.483 32 V HA 0.877 5.006 4.120 0.016 0.000 0.295 32 V C 0.078 176.238 176.094 0.110 0.000 1.035 32 V CA -0.102 62.252 62.300 0.091 0.000 0.896 32 V CB 1.883 33.647 31.823 -0.099 0.000 0.986 32 V HN 1.098 nan 8.190 nan 0.000 0.447 33 S N 3.713 119.538 115.700 0.209 0.000 2.588 33 S HA 0.512 4.992 4.470 0.016 0.000 0.269 33 S C -0.073 174.661 174.600 0.225 0.000 1.157 33 S CA -0.912 57.427 58.200 0.232 0.000 0.824 33 S CB 2.061 65.330 63.200 0.115 0.000 1.126 33 S HN 0.390 nan 8.310 nan 0.000 0.464 34 K N 0.908 121.389 120.400 0.136 0.000 2.432 34 K HA 0.252 4.581 4.320 0.016 0.000 0.196 34 K C 0.278 176.897 176.600 0.031 0.000 1.038 34 K CA 0.287 56.593 56.287 0.032 0.000 0.986 34 K CB -0.339 32.121 32.500 -0.067 0.000 0.782 34 K HN 0.584 nan 8.250 nan 0.000 0.485 35 S N 1.576 117.301 115.700 0.041 0.000 2.505 35 S HA 0.051 4.530 4.470 0.016 0.000 0.276 35 S C 0.913 175.528 174.600 0.025 0.000 1.274 35 S CA -0.336 57.879 58.200 0.025 0.000 1.053 35 S CB 0.989 64.202 63.200 0.022 0.000 0.919 35 S HN 0.283 nan 8.310 nan 0.000 0.490 36 S N 1.341 117.050 115.700 0.015 0.000 2.660 36 S HA 0.129 4.609 4.470 0.016 0.000 0.227 36 S C 0.994 175.594 174.600 0.001 0.000 0.948 36 S CA -0.114 58.091 58.200 0.008 0.000 0.948 36 S CB 0.152 63.356 63.200 0.007 0.000 0.779 36 S HN 0.529 nan 8.310 nan 0.000 0.487 37 S N 0.327 116.029 115.700 0.003 0.000 2.787 37 S HA 0.215 4.694 4.470 0.016 0.000 0.255 37 S C 0.577 175.178 174.600 0.002 0.000 1.051 37 S CA -0.200 58.001 58.200 0.001 0.000 1.124 37 S CB 0.062 63.263 63.200 0.002 0.000 1.104 37 S HN 0.409 nan 8.310 nan 0.000 0.623 38 D N 1.042 121.445 120.400 0.006 0.000 2.371 38 D HA 0.324 4.973 4.640 0.016 0.000 0.221 38 D C 1.161 177.462 176.300 0.001 0.000 0.986 38 D CA 1.277 55.282 54.000 0.008 0.000 0.899 38 D CB 0.218 41.030 40.800 0.020 0.000 0.902 38 D HN 0.626 nan 8.370 nan 0.000 0.530 39 G N 0.777 109.572 108.800 -0.009 0.000 2.460 39 G HA2 -0.239 3.730 3.960 0.016 0.000 0.207 39 G HA3 -0.239 3.730 3.960 0.016 0.000 0.207 39 G C -0.436 174.438 174.900 -0.043 0.000 1.170 39 G CA -0.237 44.851 45.100 -0.019 0.000 1.151 39 G HN 0.288 nan 8.290 nan 0.000 0.575 40 K N 1.123 121.491 120.400 -0.053 0.000 3.165 40 K HA 0.386 4.716 4.320 0.016 0.000 0.270 40 K C 0.731 177.237 176.600 -0.157 0.000 1.111 40 K CA 0.667 56.892 56.287 -0.104 0.000 1.216 40 K CB -0.402 32.053 32.500 -0.075 0.000 1.229 40 K HN 0.799 nan 8.250 nan 0.000 0.435 41 T N -1.967 112.518 114.554 -0.116 0.000 2.902 41 T HA 0.391 4.750 4.350 0.016 0.000 0.280 41 T C -0.130 174.473 174.700 -0.162 0.000 0.992 41 T CA -0.784 61.277 62.100 -0.065 0.000 1.015 41 T CB 0.546 69.432 68.868 0.030 0.000 1.044 41 T HN 0.123 nan 8.240 nan 0.000 0.520 42 F N 0.545 120.522 119.950 0.045 0.000 2.377 42 F HA 0.453 4.990 4.527 0.018 0.000 0.328 42 F C 1.747 177.592 175.800 0.075 0.000 1.094 42 F CA -0.811 57.222 58.000 0.055 0.000 1.093 42 F CB 1.444 40.475 39.000 0.053 0.000 1.214 42 F HN 0.620 nan 8.300 nan 0.000 0.518 43 K N -0.296 120.261 120.400 0.262 0.000 2.137 43 K HA 0.052 4.382 4.320 0.016 0.000 0.202 43 K C 0.562 177.325 176.600 0.272 0.000 1.052 43 K CA 0.999 57.414 56.287 0.214 0.000 0.961 43 K CB 0.040 32.626 32.500 0.143 0.000 0.741 43 K HN 0.731 nan 8.250 nan 0.000 0.452 44 T N -2.694 112.007 114.554 0.246 0.000 2.924 44 T HA 0.399 4.759 4.350 0.016 0.000 0.291 44 T C 1.049 175.800 174.700 0.084 0.000 1.045 44 T CA -0.853 61.368 62.100 0.201 0.000 1.015 44 T CB 1.488 70.449 68.868 0.156 0.000 1.103 44 T HN -0.083 nan 8.240 nan 0.000 0.496 45 I N 1.189 121.755 120.570 -0.008 0.000 2.315 45 I HA -0.008 4.171 4.170 0.016 0.000 0.248 45 I C 2.990 179.065 176.117 -0.071 0.000 1.117 45 I CA 1.306 62.548 61.300 -0.096 0.000 1.404 45 I CB -0.656 37.265 38.000 -0.132 0.000 1.071 45 I HN 0.884 nan 8.210 nan 0.000 0.419 46 A N 0.747 123.553 122.820 -0.023 0.000 1.908 46 A HA -0.250 4.079 4.320 0.016 0.000 0.218 46 A C 1.952 179.499 177.584 -0.062 0.000 1.181 46 A CA 2.151 54.171 52.037 -0.029 0.000 0.627 46 A CB -0.583 18.421 19.000 0.007 0.000 0.818 46 A HN 0.334 nan 8.150 nan 0.000 0.445 47 D N 0.021 120.402 120.400 -0.031 0.000 2.117 47 D HA -0.044 4.606 4.640 0.016 0.000 0.197 47 D C 2.275 178.336 176.300 -0.399 0.000 0.987 47 D CA 1.540 55.522 54.000 -0.030 0.000 0.829 47 D CB -0.524 40.408 40.800 0.220 0.000 0.961 47 D HN 0.418 nan 8.370 nan 0.000 0.460 48 A N 0.853 123.272 122.820 -0.668 0.000 1.883 48 A HA -0.162 4.167 4.320 0.016 0.000 0.217 48 A C 2.399 179.703 177.584 -0.467 0.000 1.186 48 A CA 1.044 52.402 52.037 -1.132 0.000 0.624 48 A CB -0.795 17.854 19.000 -0.584 0.000 0.822 48 A HN 0.206 nan 8.150 nan 0.000 0.444 49 I N -0.281 120.143 120.570 -0.243 0.000 2.226 49 I HA -0.278 3.902 4.170 0.016 0.000 0.245 49 I C 2.849 178.811 176.117 -0.259 0.000 1.100 49 I CA 1.101 62.301 61.300 -0.168 0.000 1.374 49 I CB -0.283 37.661 38.000 -0.094 0.000 1.057 49 I HN 0.358 nan 8.210 nan 0.000 0.413 50 A N 0.378 123.073 122.820 -0.209 0.000 2.121 50 A HA -0.157 4.173 4.320 0.016 0.000 0.218 50 A C 2.373 179.854 177.584 -0.172 0.000 1.154 50 A CA 1.614 53.555 52.037 -0.160 0.000 0.679 50 A CB -0.607 18.346 19.000 -0.079 0.000 0.795 50 A HN 0.529 nan 8.150 nan 0.000 0.458 51 S N -0.194 115.373 115.700 -0.221 0.000 2.522 51 S HA 0.399 4.879 4.470 0.016 0.000 0.227 51 S C 0.980 175.434 174.600 -0.244 0.000 0.986 51 S CA 0.383 58.523 58.200 -0.100 0.000 0.929 51 S CB -0.643 62.584 63.200 0.047 0.000 0.769 51 S HN 0.864 nan 8.310 nan 0.000 0.529 52 A N 3.892 126.309 122.820 -0.671 0.000 2.477 52 A HA 0.497 4.827 4.320 0.016 0.000 0.246 52 A C -1.767 175.522 177.584 -0.492 0.000 1.078 52 A CA -1.319 49.995 52.037 -1.206 0.000 0.770 52 A CB -0.285 17.773 19.000 -1.570 0.000 1.011 52 A HN 0.471 nan 8.150 nan 0.000 0.494 53 P HA 0.307 nan 4.420 nan 0.000 0.271 53 P C 0.043 177.267 177.300 -0.126 0.000 1.216 53 P CA 0.050 63.079 63.100 -0.119 0.000 0.776 53 P CB 0.799 32.488 31.700 -0.018 0.000 0.881 54 A N 2.186 124.955 122.820 -0.086 0.000 2.507 54 A HA 0.500 4.830 4.320 0.016 0.000 0.235 54 A C 0.992 178.547 177.584 -0.049 0.000 1.070 54 A CA 1.084 53.078 52.037 -0.072 0.000 0.768 54 A CB -1.042 17.927 19.000 -0.050 0.000 1.011 54 A HN 0.979 nan 8.150 nan 0.000 0.502 55 G N -0.428 108.346 108.800 -0.044 0.000 2.337 55 G HA2 0.275 4.245 3.960 0.016 0.000 0.197 55 G HA3 0.275 4.245 3.960 0.016 0.000 0.197 55 G C 0.244 175.133 174.900 -0.018 0.000 1.238 55 G CA 0.452 45.538 45.100 -0.024 0.000 1.119 55 G HN 2.191 nan 8.290 nan 0.000 0.514 56 S N -1.004 114.697 115.700 0.002 0.000 3.031 56 S HA 0.477 4.957 4.470 0.016 0.000 0.253 56 S C 0.585 175.213 174.600 0.046 0.000 0.996 56 S CA 1.048 59.257 58.200 0.016 0.000 1.098 56 S CB -0.054 63.149 63.200 0.006 0.000 1.042 56 S HN 2.065 nan 8.310 nan 0.000 0.593 57 T N 1.909 116.496 114.554 0.056 0.000 2.926 57 T HA 0.410 4.769 4.350 0.016 0.000 0.307 57 T C -2.606 172.174 174.700 0.134 0.000 1.059 57 T CA -1.363 60.785 62.100 0.080 0.000 1.122 57 T CB 0.058 68.975 68.868 0.082 0.000 0.972 57 T HN 0.141 nan 8.240 nan 0.000 0.545 58 P HA 0.231 nan 4.420 nan 0.000 0.268 58 P C -1.242 176.217 177.300 0.266 0.000 1.204 58 P CA -0.274 62.949 63.100 0.205 0.000 0.768 58 P CB 0.190 31.946 31.700 0.093 0.000 0.842 59 F N 3.444 123.480 119.950 0.142 0.000 2.536 59 F HA 0.338 4.873 4.527 0.014 0.000 0.322 59 F C -1.000 174.871 175.800 0.120 0.000 1.144 59 F CA -0.746 57.306 58.000 0.088 0.000 0.924 59 F CB 1.530 40.554 39.000 0.040 0.000 1.181 59 F HN -0.002 nan 8.300 nan 0.000 0.438 60 V N 7.209 126.964 119.914 -0.264 0.000 2.417 60 V HA 0.490 4.619 4.120 0.016 0.000 0.291 60 V C -0.140 175.868 176.094 -0.142 0.000 1.024 60 V CA -0.704 61.546 62.300 -0.085 0.000 0.861 60 V CB 1.687 33.490 31.823 -0.033 0.000 0.985 60 V HN 0.556 nan 8.190 nan 0.000 0.436 61 I N 5.466 126.021 120.570 -0.026 0.000 2.418 61 I HA 0.374 4.553 4.170 0.016 0.000 0.287 61 I C -0.688 175.355 176.117 -0.124 0.000 1.008 61 I CA -0.730 60.533 61.300 -0.062 0.000 1.104 61 I CB 1.864 39.852 38.000 -0.020 0.000 1.264 61 I HN 0.437 nan 8.210 nan 0.000 0.438 62 L N 8.446 129.495 121.223 -0.290 0.000 2.290 62 L HA 0.496 4.845 4.340 0.016 0.000 0.284 62 L C -0.613 176.097 176.870 -0.266 0.000 1.078 62 L CA 0.292 54.837 54.840 -0.492 0.000 0.815 62 L CB 0.609 42.072 42.059 -0.992 0.000 1.162 62 L HN 0.407 nan 8.230 nan 0.000 0.435 63 I N 6.144 126.584 120.570 -0.217 0.000 2.359 63 I HA 0.289 4.468 4.170 0.016 0.000 0.284 63 I C 0.009 176.079 176.117 -0.079 0.000 1.018 63 I CA -0.929 60.256 61.300 -0.191 0.000 1.173 63 I CB 0.713 38.556 38.000 -0.261 0.000 1.326 63 I HN 0.505 nan 8.210 nan 0.000 0.462 64 K N 4.120 124.519 120.400 -0.002 0.000 2.380 64 K HA 0.123 4.453 4.320 0.016 0.000 0.267 64 K C 0.010 176.714 176.600 0.173 0.000 0.990 64 K CA -0.287 56.038 56.287 0.064 0.000 0.946 64 K CB 0.324 32.869 32.500 0.076 0.000 0.937 64 K HN 0.410 nan 8.250 nan 0.000 0.491 65 N N 0.646 119.411 118.700 0.109 0.000 2.293 65 N HA 0.096 4.845 4.740 0.016 0.000 0.253 65 N C 0.465 176.040 175.510 0.109 0.000 1.248 65 N CA 0.962 54.078 53.050 0.110 0.000 0.845 65 N CB 0.392 38.909 38.487 0.050 0.000 1.073 65 N HN 0.705 nan 8.380 nan 0.000 0.464 66 G N -0.771 108.078 108.800 0.081 0.000 2.339 66 G HA2 0.160 4.129 3.960 0.016 0.000 0.302 66 G HA3 0.160 4.129 3.960 0.016 0.000 0.302 66 G C -1.683 173.110 174.900 -0.177 0.000 1.425 66 G CA -0.818 44.194 45.100 -0.146 0.000 0.899 66 G HN 0.323 nan 8.290 nan 0.000 0.619 67 V N 1.241 120.988 119.914 -0.279 0.000 2.318 67 V HA 0.419 4.549 4.120 0.016 0.000 0.271 67 V C -0.890 175.042 176.094 -0.271 0.000 1.030 67 V CA -0.511 61.703 62.300 -0.143 0.000 0.844 67 V CB 0.389 32.169 31.823 -0.072 0.000 1.015 67 V HN 0.530 nan 8.190 nan 0.000 0.460 68 Y N 3.141 123.458 120.300 0.028 0.000 2.454 68 Y HA 0.263 4.823 4.550 0.017 0.000 0.345 68 Y C 1.034 176.952 175.900 0.030 0.000 0.970 68 Y CA -0.454 57.665 58.100 0.032 0.000 1.204 68 Y CB 0.508 38.990 38.460 0.036 0.000 1.122 68 Y HN 0.613 nan 8.280 nan 0.000 0.514 69 N N 4.777 123.540 118.700 0.105 0.000 2.739 69 N HA 0.069 4.818 4.740 0.016 0.000 0.266 69 N C -1.026 174.536 175.510 0.086 0.000 1.168 69 N CA 0.075 53.171 53.050 0.077 0.000 1.055 69 N CB 0.158 38.670 38.487 0.042 0.000 1.393 69 N HN 0.753 nan 8.380 nan 0.000 0.514 70 E N 1.824 122.079 120.200 0.091 0.000 2.383 70 E HA 0.374 4.733 4.350 0.016 0.000 0.275 70 E C -1.011 175.610 176.600 0.036 0.000 0.918 70 E CA -0.836 55.605 56.400 0.068 0.000 0.764 70 E CB 2.188 31.940 29.700 0.088 0.000 1.252 70 E HN 0.353 nan 8.360 nan 0.000 0.449 71 R N 1.894 122.399 120.500 0.008 0.000 2.393 71 R HA 0.517 4.867 4.340 0.016 0.000 0.315 71 R C -0.754 175.540 176.300 -0.011 0.000 0.952 71 R CA -0.545 55.542 56.100 -0.021 0.000 0.842 71 R CB 1.070 31.320 30.300 -0.082 0.000 1.163 71 R HN 0.311 nan 8.270 nan 0.000 0.450 72 L N 1.780 122.995 121.223 -0.012 0.000 2.346 72 L HA 0.534 4.883 4.340 0.016 0.000 0.274 72 L C -0.195 176.647 176.870 -0.046 0.000 1.007 72 L CA -0.771 54.055 54.840 -0.023 0.000 0.818 72 L CB 2.472 44.517 42.059 -0.023 0.000 1.284 72 L HN 0.518 nan 8.230 nan 0.000 0.424 73 T N 3.703 118.226 114.554 -0.052 0.000 2.833 73 T HA 0.460 4.819 4.350 0.016 0.000 0.297 73 T C -0.150 174.485 174.700 -0.108 0.000 1.015 73 T CA -0.392 61.663 62.100 -0.076 0.000 0.963 73 T CB 0.813 69.658 68.868 -0.038 0.000 0.955 73 T HN 0.164 nan 8.240 nan 0.000 0.449 74 I N 4.703 125.167 120.570 -0.176 0.000 2.379 74 I HA 0.212 4.392 4.170 0.016 0.000 0.290 74 I C 1.621 177.643 176.117 -0.159 0.000 1.063 74 I CA -0.063 61.121 61.300 -0.193 0.000 1.351 74 I CB 0.448 38.225 38.000 -0.372 0.000 1.410 74 I HN 0.735 nan 8.210 nan 0.000 0.505 75 T N 2.529 117.016 114.554 -0.111 0.000 3.040 75 T HA 0.177 4.537 4.350 0.016 0.000 0.266 75 T C 0.804 175.456 174.700 -0.081 0.000 1.005 75 T CA -0.349 61.694 62.100 -0.095 0.000 0.906 75 T CB 0.352 69.174 68.868 -0.077 0.000 1.082 75 T HN 0.463 nan 8.240 nan 0.000 0.531 76 R N 2.194 122.649 120.500 -0.075 0.000 2.202 76 R HA 0.334 4.683 4.340 0.016 0.000 0.334 76 R C -0.694 175.581 176.300 -0.042 0.000 1.036 76 R CA -0.592 55.470 56.100 -0.063 0.000 0.878 76 R CB 0.335 30.587 30.300 -0.079 0.000 1.067 76 R HN 0.146 nan 8.270 nan 0.000 0.457 77 N N 2.681 121.356 118.700 -0.041 0.000 2.416 77 N HA -0.103 4.646 4.740 0.016 0.000 0.246 77 N C 0.191 175.691 175.510 -0.015 0.000 1.260 77 N CA 0.514 53.544 53.050 -0.032 0.000 0.897 77 N CB 0.253 38.721 38.487 -0.031 0.000 1.110 77 N HN 0.661 nan 8.380 nan 0.000 0.439 78 N N -0.401 118.282 118.700 -0.028 0.000 2.735 78 N HA -0.205 4.545 4.740 0.016 0.000 0.248 78 N C -1.205 174.238 175.510 -0.113 0.000 1.083 78 N CA 0.318 53.373 53.050 0.007 0.000 0.703 78 N CB -1.087 37.476 38.487 0.126 0.000 1.005 78 N HN 0.513 nan 8.380 nan 0.000 0.550 79 L N 1.422 122.484 121.223 -0.268 0.000 2.325 79 L HA 0.501 4.851 4.340 0.016 0.000 0.279 79 L C -0.316 176.131 176.870 -0.705 0.000 1.054 79 L CA -0.368 54.370 54.840 -0.169 0.000 0.804 79 L CB 0.996 43.111 42.059 0.093 0.000 1.200 79 L HN 0.193 nan 8.230 nan 0.000 0.436 80 H N 6.224 125.253 119.070 -0.069 0.000 2.934 80 H HA 0.425 4.989 4.556 0.014 0.000 0.340 80 H C -1.241 173.978 175.328 -0.182 0.000 1.008 80 H CA -0.591 55.294 56.048 -0.271 0.000 1.317 80 H CB 1.535 31.183 29.762 -0.190 0.000 1.670 80 H HN 0.510 nan 8.280 nan 0.000 0.516 81 L N 2.565 123.668 121.223 -0.201 0.000 2.329 81 L HA 0.487 4.837 4.340 0.016 0.000 0.279 81 L C 0.087 176.900 176.870 -0.095 0.000 1.014 81 L CA -0.603 54.187 54.840 -0.084 0.000 0.814 81 L CB 2.038 44.095 42.059 -0.002 0.000 1.257 81 L HN 0.329 nan 8.230 nan 0.000 0.424 82 K N 1.754 122.111 120.400 -0.072 0.000 2.507 82 K HA 0.563 4.892 4.320 0.016 0.000 0.252 82 K C -0.377 176.162 176.600 -0.101 0.000 0.943 82 K CA -0.441 55.804 56.287 -0.071 0.000 0.808 82 K CB 1.969 34.463 32.500 -0.011 0.000 1.142 82 K HN 0.755 nan 8.250 nan 0.000 0.426 83 G N 1.722 110.484 108.800 -0.063 0.000 2.476 83 G HA2 0.048 4.017 3.960 0.016 0.000 0.286 83 G HA3 0.048 4.017 3.960 0.016 0.000 0.286 83 G C 0.364 175.234 174.900 -0.049 0.000 1.177 83 G CA -0.349 44.720 45.100 -0.051 0.000 0.870 83 G HN 0.892 nan 8.290 nan 0.000 0.528 84 E N -0.661 119.517 120.200 -0.037 0.000 2.110 84 E HA -0.051 4.308 4.350 0.016 0.000 0.193 84 E C 0.879 177.476 176.600 -0.005 0.000 0.988 84 E CA 1.241 57.624 56.400 -0.028 0.000 0.804 84 E CB 0.088 29.782 29.700 -0.010 0.000 0.745 84 E HN 0.485 nan 8.360 nan 0.000 0.458 85 S N -2.034 113.672 115.700 0.009 0.000 2.543 85 S HA 0.288 4.768 4.470 0.016 0.000 0.274 85 S C 0.051 174.665 174.600 0.024 0.000 1.149 85 S CA -0.918 57.291 58.200 0.014 0.000 0.866 85 S CB 1.564 64.773 63.200 0.015 0.000 1.111 85 S HN 0.168 nan 8.310 nan 0.000 0.457 86 R N 1.657 122.170 120.500 0.023 0.000 2.096 86 R HA -0.091 4.259 4.340 0.016 0.000 0.235 86 R C 1.552 177.871 176.300 0.032 0.000 1.127 86 R CA 2.166 58.285 56.100 0.032 0.000 0.968 86 R CB -0.592 29.726 30.300 0.030 0.000 0.861 86 R HN 0.857 nan 8.270 nan 0.000 0.440 87 N N -1.512 117.202 118.700 0.024 0.000 2.216 87 N HA -0.084 4.665 4.740 0.016 0.000 0.183 87 N C 1.547 177.073 175.510 0.026 0.000 1.017 87 N CA 0.946 54.008 53.050 0.020 0.000 0.861 87 N CB -0.011 38.483 38.487 0.012 0.000 0.986 87 N HN 0.287 nan 8.380 nan 0.000 0.428 88 G N -0.297 108.522 108.800 0.032 0.000 2.833 88 G HA2 0.311 4.280 3.960 0.016 0.000 0.210 88 G HA3 0.311 4.280 3.960 0.016 0.000 0.210 88 G C 0.113 175.055 174.900 0.069 0.000 1.139 88 G CA -0.115 45.008 45.100 0.038 0.000 0.771 88 G HN 0.269 nan 8.290 nan 0.000 0.535 89 A N 0.859 123.729 122.820 0.083 0.000 2.294 89 A HA 0.672 5.001 4.320 0.016 0.000 0.316 89 A C -0.893 176.775 177.584 0.140 0.000 1.359 89 A CA -0.275 51.844 52.037 0.136 0.000 0.956 89 A CB 0.818 19.870 19.000 0.086 0.000 1.155 89 A HN 0.189 nan 8.150 nan 0.000 0.544 90 V N 4.143 124.178 119.914 0.202 0.000 2.656 90 V HA 0.454 4.584 4.120 0.016 0.000 0.307 90 V C -0.390 175.841 176.094 0.229 0.000 1.051 90 V CA -0.342 62.057 62.300 0.164 0.000 0.893 90 V CB 1.832 33.716 31.823 0.101 0.000 0.999 90 V HN 0.738 nan 8.190 nan 0.000 0.426 91 I N 3.763 124.430 120.570 0.162 0.000 2.382 91 I HA 0.826 5.005 4.170 0.016 0.000 0.286 91 I C 0.072 176.256 176.117 0.111 0.000 1.002 91 I CA -0.419 60.975 61.300 0.156 0.000 1.135 91 I CB 1.658 39.729 38.000 0.118 0.000 1.288 91 I HN 0.728 nan 8.210 nan 0.000 0.448 92 A N 5.142 128.024 122.820 0.102 0.000 2.515 92 A HA 0.991 5.320 4.320 0.016 0.000 0.298 92 A C -1.195 176.423 177.584 0.057 0.000 1.059 92 A CA -0.519 51.561 52.037 0.072 0.000 0.698 92 A CB 2.005 21.043 19.000 0.063 0.000 1.289 92 A HN 0.852 nan 8.150 nan 0.000 0.404 93 A N 0.233 123.080 122.820 0.045 0.000 2.589 93 A HA 0.844 5.173 4.320 0.016 0.000 0.296 93 A C -0.520 177.087 177.584 0.039 0.000 1.062 93 A CA 0.104 52.156 52.037 0.025 0.000 0.686 93 A CB 1.147 20.138 19.000 -0.014 0.000 1.282 93 A HN 2.462 nan 8.150 nan 0.000 0.404 94 A N 1.467 124.316 122.820 0.048 0.000 2.280 94 A HA 0.753 5.083 4.320 0.016 0.000 0.320 94 A C -0.208 177.412 177.584 0.061 0.000 1.366 94 A CA -0.164 51.938 52.037 0.107 0.000 0.938 94 A CB -0.081 19.001 19.000 0.137 0.000 1.157 94 A HN 1.093 nan 8.150 nan 0.000 0.536 95 T N 1.365 115.935 114.554 0.025 0.000 3.071 95 T HA 0.637 4.997 4.350 0.016 0.000 0.311 95 T C -0.285 174.309 174.700 -0.178 0.000 1.042 95 T CA -0.044 61.981 62.100 -0.124 0.000 1.028 95 T CB 1.564 70.220 68.868 -0.354 0.000 1.068 95 T HN 1.145 nan 8.240 nan 0.000 0.451 96 A N 1.608 124.233 122.820 -0.324 0.000 2.311 96 A HA 0.913 5.243 4.320 0.016 0.000 0.334 96 A C 1.491 178.952 177.584 -0.205 0.000 1.139 96 A CA -0.266 51.449 52.037 -0.537 0.000 0.830 96 A CB 0.628 18.846 19.000 -1.302 0.000 1.234 96 A HN 1.062 nan 8.150 nan 0.000 0.483 97 A N 0.737 123.465 122.820 -0.153 0.000 1.978 97 A HA 0.051 4.380 4.320 0.016 0.000 0.220 97 A C 1.920 179.513 177.584 0.014 0.000 1.170 97 A CA 2.312 54.341 52.037 -0.014 0.000 0.636 97 A CB -0.949 18.027 19.000 -0.039 0.000 0.810 97 A HN 1.521 nan 8.150 nan 0.000 0.448 98 G N -1.402 107.359 108.800 -0.066 0.000 2.813 98 G HA2 0.223 4.193 3.960 0.016 0.000 0.209 98 G HA3 0.223 4.193 3.960 0.016 0.000 0.209 98 G C 0.604 175.516 174.900 0.019 0.000 1.150 98 G CA 0.651 45.736 45.100 -0.025 0.000 0.785 98 G HN 0.378 nan 8.290 nan 0.000 0.535 99 T N 1.690 116.273 114.554 0.049 0.000 2.902 99 T HA 0.293 4.653 4.350 0.016 0.000 0.301 99 T C 0.306 175.152 174.700 0.243 0.000 1.012 99 T CA 0.125 62.321 62.100 0.160 0.000 1.151 99 T CB 1.066 70.049 68.868 0.193 0.000 0.946 99 T HN -0.026 nan 8.240 nan 0.000 0.542 100 L N 3.773 125.085 121.223 0.147 0.000 2.312 100 L HA 0.409 4.758 4.340 0.016 0.000 0.281 100 L C 0.939 177.817 176.870 0.013 0.000 1.070 100 L CA -0.824 54.039 54.840 0.038 0.000 0.805 100 L CB 0.836 42.905 42.059 0.017 0.000 1.174 100 L HN 0.553 nan 8.230 nan 0.000 0.434 101 K N 1.081 121.351 120.400 -0.216 0.000 2.386 101 K HA 0.234 4.564 4.320 0.016 0.000 0.249 101 K C 1.153 177.694 176.600 -0.098 0.000 1.055 101 K CA -0.587 55.545 56.287 -0.258 0.000 0.930 101 K CB 0.456 32.606 32.500 -0.584 0.000 1.230 101 K HN 0.488 nan 8.250 nan 0.000 0.507 102 S N 1.644 117.299 115.700 -0.075 0.000 2.368 102 S HA -0.159 4.321 4.470 0.016 0.000 0.225 102 S C 1.286 175.856 174.600 -0.050 0.000 1.030 102 S CA 1.946 60.126 58.200 -0.032 0.000 0.999 102 S CB -0.466 62.724 63.200 -0.016 0.000 0.844 102 S HN 0.746 nan 8.310 nan 0.000 0.459 103 D N 0.500 120.850 120.400 -0.084 0.000 2.378 103 D HA 0.150 4.799 4.640 0.016 0.000 0.227 103 D C 1.266 177.524 176.300 -0.070 0.000 1.012 103 D CA 0.836 54.792 54.000 -0.074 0.000 0.905 103 D CB -0.810 39.937 40.800 -0.089 0.000 0.895 103 D HN 0.452 nan 8.370 nan 0.000 0.532 104 G N -0.217 108.539 108.800 -0.074 0.000 2.176 104 G HA2 -0.293 3.676 3.960 0.016 0.000 0.253 104 G HA3 -0.293 3.676 3.960 0.016 0.000 0.253 104 G C 0.456 175.312 174.900 -0.072 0.000 0.979 104 G CA 0.500 45.566 45.100 -0.057 0.000 0.641 104 G HN 0.847 nan 8.290 nan 0.000 0.530 105 S N -0.389 115.242 115.700 -0.115 0.000 2.669 105 S HA 0.702 5.181 4.470 0.016 0.000 0.270 105 S C 0.188 174.696 174.600 -0.153 0.000 1.225 105 S CA -0.323 57.805 58.200 -0.120 0.000 0.991 105 S CB 1.676 64.796 63.200 -0.134 0.000 0.987 105 S HN 0.447 nan 8.310 nan 0.000 0.552 106 K N 0.020 120.359 120.400 -0.102 0.000 2.144 106 K HA 0.176 4.505 4.320 0.016 0.000 0.270 106 K C 0.104 176.658 176.600 -0.077 0.000 1.005 106 K CA -0.374 55.880 56.287 -0.055 0.000 0.932 106 K CB 0.577 33.080 32.500 0.004 0.000 1.021 106 K HN 0.759 nan 8.250 nan 0.000 0.462 107 W N 1.584 122.881 121.300 -0.006 0.000 2.363 107 W HA -0.097 4.571 4.660 0.014 0.000 0.296 107 W C 1.089 177.616 176.519 0.015 0.000 1.212 107 W CA 1.692 59.041 57.345 0.007 0.000 1.260 107 W CB -0.077 29.384 29.460 0.002 0.000 1.131 107 W HN 0.951 nan 8.180 nan 0.000 0.530 108 G N -0.742 108.192 108.800 0.222 0.000 2.756 108 G HA2 -0.261 3.708 3.960 0.016 0.000 0.678 108 G HA3 -0.261 3.708 3.960 0.016 0.000 0.678 108 G C 0.379 175.356 174.900 0.129 0.000 1.349 108 G CA -0.326 44.858 45.100 0.140 0.000 0.847 108 G HN 0.006 nan 8.290 nan 0.000 0.548 109 T N 0.996 115.596 114.554 0.077 0.000 2.643 109 T HA 0.073 4.432 4.350 0.016 0.000 0.264 109 T C 2.970 177.729 174.700 0.099 0.000 1.045 109 T CA 3.237 65.358 62.100 0.035 0.000 1.155 109 T CB -0.681 68.158 68.868 -0.048 0.000 0.863 109 T HN 1.696 nan 8.240 nan 0.000 0.420 110 A N 1.366 124.278 122.820 0.153 0.000 1.908 110 A HA 0.052 4.381 4.320 0.016 0.000 0.218 110 A C 2.584 180.303 177.584 0.225 0.000 1.181 110 A CA 1.939 54.054 52.037 0.129 0.000 0.627 110 A CB -1.359 17.779 19.000 0.230 0.000 0.818 110 A HN 0.539 nan 8.150 nan 0.000 0.445 111 G N -0.438 108.515 108.800 0.256 0.000 2.509 111 G HA2 -0.057 3.913 3.960 0.016 0.000 0.218 111 G HA3 -0.057 3.913 3.960 0.016 0.000 0.218 111 G C 1.680 176.692 174.900 0.186 0.000 1.124 111 G CA 1.394 46.707 45.100 0.354 0.000 0.776 111 G HN 0.865 nan 8.290 nan 0.000 0.547 112 S N -0.518 115.235 115.700 0.088 0.000 2.562 112 S HA 0.197 4.677 4.470 0.016 0.000 0.221 112 S C 1.233 175.780 174.600 -0.088 0.000 0.975 112 S CA 0.337 58.485 58.200 -0.087 0.000 0.918 112 S CB -0.028 63.145 63.200 -0.045 0.000 0.772 112 S HN 0.111 nan 8.310 nan 0.000 0.531 113 S N 1.616 117.327 115.700 0.018 0.000 2.546 113 S HA 0.154 4.633 4.470 0.016 0.000 0.290 113 S C 1.190 175.790 174.600 -0.001 0.000 1.290 113 S CA -0.016 58.225 58.200 0.068 0.000 1.069 113 S CB 0.369 63.691 63.200 0.203 0.000 0.846 113 S HN 0.532 nan 8.310 nan 0.000 0.495 114 T N 5.397 119.961 114.554 0.016 0.000 2.737 114 T HA 0.115 4.474 4.350 0.016 0.000 0.265 114 T C 0.591 175.299 174.700 0.013 0.000 1.038 114 T CA 1.016 63.115 62.100 -0.000 0.000 1.144 114 T CB -0.060 68.826 68.868 0.030 0.000 0.866 114 T HN 0.572 nan 8.240 nan 0.000 0.434 115 I N 1.133 121.727 120.570 0.041 0.000 2.465 115 I HA 0.308 4.488 4.170 0.016 0.000 0.291 115 I C -0.804 175.327 176.117 0.023 0.000 1.014 115 I CA -0.566 60.746 61.300 0.020 0.000 1.093 115 I CB 2.413 40.435 38.000 0.035 0.000 1.267 115 I HN -0.061 nan 8.210 nan 0.000 0.431 116 T N 6.422 120.951 114.554 -0.042 0.000 2.809 116 T HA 0.485 4.845 4.350 0.016 0.000 0.284 116 T C -0.220 174.348 174.700 -0.220 0.000 0.992 116 T CA -0.396 61.651 62.100 -0.090 0.000 0.957 116 T CB 1.175 70.013 68.868 -0.048 0.000 0.942 116 T HN 0.165 nan 8.240 nan 0.000 0.439 117 I N 3.254 123.658 120.570 -0.277 0.000 2.291 117 I HA 0.300 4.479 4.170 0.016 0.000 0.290 117 I C 0.626 176.561 176.117 -0.303 0.000 1.050 117 I CA -0.243 60.856 61.300 -0.336 0.000 1.245 117 I CB 0.692 38.529 38.000 -0.272 0.000 1.405 117 I HN 0.580 nan 8.210 nan 0.000 0.478 118 S N 4.725 120.270 115.700 -0.258 0.000 2.711 118 S HA 0.620 5.100 4.470 0.016 0.000 0.247 118 S C 0.319 174.822 174.600 -0.161 0.000 1.079 118 S CA -0.391 57.681 58.200 -0.213 0.000 1.050 118 S CB 0.717 63.806 63.200 -0.184 0.000 0.885 118 S HN 0.766 nan 8.310 nan 0.000 0.498 119 A N 1.331 124.057 122.820 -0.157 0.000 2.566 119 A HA 0.737 5.067 4.320 0.016 0.000 0.292 119 A C -0.939 176.585 177.584 -0.101 0.000 1.112 119 A CA -0.897 51.072 52.037 -0.113 0.000 0.707 119 A CB 1.276 20.221 19.000 -0.093 0.000 1.302 119 A HN 0.256 nan 8.150 nan 0.000 0.409 120 K N 0.790 121.135 120.400 -0.092 0.000 2.098 120 K HA 0.411 4.740 4.320 0.016 0.000 0.257 120 K C -0.915 175.635 176.600 -0.085 0.000 0.999 120 K CA -0.489 55.730 56.287 -0.114 0.000 0.924 120 K CB 0.432 32.857 32.500 -0.124 0.000 1.028 120 K HN 0.657 nan 8.250 nan 0.000 0.466 121 D N 0.944 121.267 120.400 -0.128 0.000 2.723 121 D HA -0.226 4.423 4.640 0.016 0.000 0.236 121 D C -0.577 175.693 176.300 -0.050 0.000 1.138 121 D CA 0.923 54.892 54.000 -0.053 0.000 0.676 121 D CB -1.133 39.675 40.800 0.015 0.000 1.069 121 D HN 0.331 nan 8.370 nan 0.000 0.430 122 F N 1.640 121.459 119.950 -0.219 0.000 2.389 122 F HA 0.382 4.915 4.527 0.011 0.000 0.337 122 F C 0.518 176.159 175.800 -0.266 0.000 1.112 122 F CA -0.193 57.616 58.000 -0.318 0.000 1.192 122 F CB 1.145 39.992 39.000 -0.256 0.000 1.185 122 F HN -0.036 nan 8.300 nan 0.000 0.552 123 S N 4.264 119.141 115.700 -1.371 0.000 2.546 123 S HA 0.871 5.351 4.470 0.016 0.000 0.272 123 S C -1.397 172.473 174.600 -1.217 0.000 1.140 123 S CA -0.462 57.158 58.200 -0.967 0.000 0.920 123 S CB 1.211 64.298 63.200 -0.188 0.000 1.083 123 S HN 1.221 nan 8.310 nan 0.000 0.476 124 A N 2.213 124.510 122.820 -0.872 0.000 2.371 124 A HA 0.851 5.180 4.320 0.016 0.000 0.311 124 A C -0.720 176.709 177.584 -0.257 0.000 1.068 124 A CA -0.663 51.142 52.037 -0.387 0.000 0.744 124 A CB 1.877 20.918 19.000 0.068 0.000 1.239 124 A HN 0.937 nan 8.150 nan 0.000 0.435 125 Q N 1.133 120.836 119.800 -0.161 0.000 2.359 125 Q HA 0.538 4.887 4.340 0.016 0.000 0.274 125 Q C -0.717 175.253 176.000 -0.051 0.000 1.074 125 Q CA -0.290 55.433 55.803 -0.134 0.000 0.810 125 Q CB 1.736 30.369 28.738 -0.174 0.000 1.342 125 Q HN 1.111 nan 8.270 nan 0.000 0.427 126 S N 1.199 116.884 115.700 -0.024 0.000 3.628 126 S HA -0.200 4.279 4.470 0.016 0.000 0.373 126 S C -0.672 173.940 174.600 0.018 0.000 0.968 126 S CA 1.321 59.521 58.200 -0.001 0.000 1.215 126 S CB -2.000 61.194 63.200 -0.011 0.000 0.912 126 S HN 0.567 nan 8.310 nan 0.000 0.495 127 L N -3.838 117.413 121.223 0.046 0.000 2.600 127 L HA 0.978 5.327 4.340 0.016 0.000 0.257 127 L C -0.370 176.553 176.870 0.089 0.000 1.048 127 L CA -0.748 54.131 54.840 0.065 0.000 0.869 127 L CB 1.424 43.522 42.059 0.065 0.000 1.482 127 L HN -0.053 nan 8.230 nan 0.000 0.408 128 T N 1.472 116.079 114.554 0.089 0.000 2.829 128 T HA 0.787 5.146 4.350 0.016 0.000 0.280 128 T C -0.523 174.235 174.700 0.096 0.000 0.999 128 T CA -0.074 62.076 62.100 0.083 0.000 0.983 128 T CB 1.171 70.074 68.868 0.058 0.000 0.968 128 T HN 0.541 nan 8.240 nan 0.000 0.446 129 I N 3.479 124.104 120.570 0.091 0.000 2.418 129 I HA 0.484 4.663 4.170 0.016 0.000 0.287 129 I C 0.083 176.236 176.117 0.059 0.000 1.008 129 I CA -0.785 60.570 61.300 0.090 0.000 1.104 129 I CB 1.367 39.432 38.000 0.109 0.000 1.264 129 I HN 0.325 nan 8.210 nan 0.000 0.438 130 R N 3.982 124.516 120.500 0.057 0.000 2.740 130 R HA 0.428 4.777 4.340 0.016 0.000 0.282 130 R C -0.738 175.595 176.300 0.055 0.000 0.969 130 R CA -1.012 55.113 56.100 0.041 0.000 0.918 130 R CB 2.142 32.463 30.300 0.034 0.000 1.175 130 R HN 0.449 nan 8.270 nan 0.000 0.464 131 N N 1.728 120.466 118.700 0.064 0.000 2.469 131 N HA 0.071 4.820 4.740 0.016 0.000 0.253 131 N C -0.788 174.806 175.510 0.141 0.000 0.970 131 N CA -0.181 52.928 53.050 0.099 0.000 0.940 131 N CB 1.266 39.824 38.487 0.117 0.000 1.128 131 N HN 0.496 nan 8.380 nan 0.000 0.503 132 D N 2.297 122.779 120.400 0.135 0.000 2.323 132 D HA -0.021 4.628 4.640 0.016 0.000 0.239 132 D C 0.075 176.496 176.300 0.202 0.000 1.129 132 D CA -0.018 54.068 54.000 0.145 0.000 0.865 132 D CB -0.449 40.407 40.800 0.094 0.000 0.913 132 D HN 0.446 nan 8.370 nan 0.000 0.517 133 F N 2.190 122.210 119.950 0.118 0.000 2.590 133 F HA -0.025 4.511 4.527 0.016 0.000 0.389 133 F C 0.709 176.609 175.800 0.167 0.000 1.049 133 F CA -0.646 57.426 58.000 0.121 0.000 1.199 133 F CB 0.439 39.515 39.000 0.126 0.000 1.058 133 F HN -0.243 nan 8.300 nan 0.000 0.556 134 D N 7.084 127.164 120.400 -0.533 0.000 2.508 134 D HA -0.063 4.587 4.640 0.016 0.000 0.224 134 D C 1.068 176.808 176.300 -0.934 0.000 1.171 134 D CA 0.032 53.736 54.000 -0.494 0.000 1.006 134 D CB -0.486 40.138 40.800 -0.295 0.000 1.073 134 D HN 0.592 nan 8.370 nan 0.000 0.513 135 F N 4.461 123.783 119.950 -1.047 0.000 2.095 135 F HA -0.052 4.486 4.527 0.017 0.000 0.298 135 F C -1.115 174.300 175.800 -0.642 0.000 1.104 135 F CA 0.974 58.441 58.000 -0.887 0.000 1.232 135 F CB -0.760 37.807 39.000 -0.722 0.000 0.987 135 F HN 0.290 nan 8.300 nan 0.000 0.475 136 P HA -0.148 nan 4.420 nan 0.000 0.216 136 P C 1.519 178.586 177.300 -0.388 0.000 1.153 136 P CA 2.390 65.226 63.100 -0.439 0.000 0.848 136 P CB -0.310 31.253 31.700 -0.228 0.000 0.787 137 A N -0.568 122.042 122.820 -0.350 0.000 1.969 137 A HA -0.229 4.101 4.320 0.016 0.000 0.218 137 A C 2.240 179.653 177.584 -0.285 0.000 1.169 137 A CA 2.078 53.960 52.037 -0.258 0.000 0.635 137 A CB -1.733 17.145 19.000 -0.203 0.000 0.810 137 A HN 0.181 nan 8.150 nan 0.000 0.445 138 N N -0.706 117.747 118.700 -0.412 0.000 2.142 138 N HA -0.164 4.585 4.740 0.016 0.000 0.186 138 N C 1.863 177.182 175.510 -0.319 0.000 1.023 138 N CA 1.514 54.371 53.050 -0.321 0.000 0.852 138 N CB -0.159 38.137 38.487 -0.318 0.000 0.998 138 N HN 0.342 nan 8.380 nan 0.000 0.424 139 Q N -0.110 119.385 119.800 -0.509 0.000 2.170 139 Q HA 0.016 4.365 4.340 0.016 0.000 0.203 139 Q C 1.823 177.674 176.000 -0.248 0.000 0.976 139 Q CA 1.266 56.813 55.803 -0.428 0.000 0.858 139 Q CB -0.481 27.896 28.738 -0.601 0.000 0.907 139 Q HN 0.539 nan 8.270 nan 0.000 0.433 140 A N 0.787 123.472 122.820 -0.225 0.000 2.167 140 A HA -0.046 4.283 4.320 0.016 0.000 0.214 140 A C 0.844 178.364 177.584 -0.107 0.000 1.151 140 A CA 0.244 52.196 52.037 -0.142 0.000 0.735 140 A CB -0.061 18.864 19.000 -0.125 0.000 0.802 140 A HN 0.119 nan 8.150 nan 0.000 0.467 141 K N 1.029 121.361 120.400 -0.114 0.000 2.319 141 K HA 0.290 4.620 4.320 0.016 0.000 0.265 141 K C 0.042 176.606 176.600 -0.060 0.000 1.000 141 K CA -0.213 56.028 56.287 -0.077 0.000 0.943 141 K CB 0.488 32.947 32.500 -0.068 0.000 0.950 141 K HN 0.233 nan 8.250 nan 0.000 0.485 142 S N 1.758 117.433 115.700 -0.042 0.000 2.572 142 S HA -0.029 4.451 4.470 0.016 0.000 0.279 142 S C 0.524 175.106 174.600 -0.029 0.000 1.341 142 S CA -0.562 57.618 58.200 -0.033 0.000 1.043 142 S CB 0.590 63.776 63.200 -0.024 0.000 0.887 142 S HN 0.526 nan 8.310 nan 0.000 0.516 143 D N 1.612 121.997 120.400 -0.025 0.000 2.264 143 D HA -0.068 4.582 4.640 0.016 0.000 0.208 143 D C 1.895 178.187 176.300 -0.012 0.000 0.966 143 D CA 1.160 55.148 54.000 -0.019 0.000 0.864 143 D CB -0.218 40.572 40.800 -0.016 0.000 0.933 143 D HN 0.590 nan 8.370 nan 0.000 0.499 144 S N -0.481 115.212 115.700 -0.011 0.000 2.558 144 S HA -0.066 4.414 4.470 0.016 0.000 0.217 144 S C 0.720 175.316 174.600 -0.006 0.000 0.975 144 S CA -0.365 57.830 58.200 -0.007 0.000 0.912 144 S CB 0.198 63.394 63.200 -0.007 0.000 0.776 144 S HN -0.049 nan 8.310 nan 0.000 0.526 145 D N 3.226 123.620 120.400 -0.009 0.000 2.363 145 D HA 0.106 4.755 4.640 0.016 0.000 0.263 145 D C 1.309 177.608 176.300 -0.001 0.000 1.258 145 D CA 0.422 54.418 54.000 -0.007 0.000 0.907 145 D CB 1.201 41.993 40.800 -0.013 0.000 1.107 145 D HN 0.351 nan 8.370 nan 0.000 0.495 146 S N 1.813 117.515 115.700 0.003 0.000 2.469 146 S HA -0.184 4.296 4.470 0.016 0.000 0.238 146 S C 1.637 176.246 174.600 0.015 0.000 0.998 146 S CA 0.977 59.181 58.200 0.008 0.000 0.957 146 S CB -0.264 62.941 63.200 0.008 0.000 0.764 146 S HN 0.395 nan 8.310 nan 0.000 0.514 147 S N 0.196 115.906 115.700 0.017 0.000 2.593 147 S HA 0.206 4.685 4.470 0.016 0.000 0.217 147 S C 0.412 175.035 174.600 0.038 0.000 0.966 147 S CA -0.499 57.720 58.200 0.031 0.000 0.914 147 S CB -0.442 62.777 63.200 0.031 0.000 0.776 147 S HN 0.571 nan 8.310 nan 0.000 0.523 148 K N 1.745 122.157 120.400 0.021 0.000 2.349 148 K HA 0.335 4.665 4.320 0.016 0.000 0.289 148 K C -0.779 175.843 176.600 0.036 0.000 1.064 148 K CA -0.436 55.861 56.287 0.018 0.000 0.947 148 K CB 0.261 32.754 32.500 -0.012 0.000 1.007 148 K HN 0.332 nan 8.250 nan 0.000 0.478 149 I N 5.310 125.925 120.570 0.074 0.000 2.428 149 I HA 0.047 4.226 4.170 0.016 0.000 0.289 149 I C 1.074 177.224 176.117 0.054 0.000 1.019 149 I CA -0.202 61.139 61.300 0.069 0.000 1.351 149 I CB 1.480 39.534 38.000 0.091 0.000 1.412 149 I HN 0.721 nan 8.210 nan 0.000 0.513 150 K N 2.643 123.061 120.400 0.029 0.000 2.099 150 K HA 0.008 4.337 4.320 0.016 0.000 0.203 150 K C -0.091 176.526 176.600 0.029 0.000 1.047 150 K CA 0.662 56.966 56.287 0.028 0.000 0.963 150 K CB 0.192 32.702 32.500 0.017 0.000 0.759 150 K HN 0.543 nan 8.250 nan 0.000 0.451 151 D N 1.753 122.153 120.400 0.001 0.000 2.498 151 D HA -0.012 4.638 4.640 0.016 0.000 0.229 151 D C 0.413 176.675 176.300 -0.063 0.000 1.188 151 D CA 0.380 54.365 54.000 -0.025 0.000 1.028 151 D CB 0.900 41.681 40.800 -0.030 0.000 1.087 151 D HN 0.250 nan 8.370 nan 0.000 0.510 152 T N -1.730 112.834 114.554 0.016 0.000 3.129 152 T HA -0.084 4.275 4.350 0.016 0.000 0.251 152 T C 0.899 175.631 174.700 0.054 0.000 1.117 152 T CA -0.513 61.648 62.100 0.102 0.000 1.034 152 T CB 0.010 69.156 68.868 0.464 0.000 0.968 152 T HN 0.209 nan 8.240 nan 0.000 0.526 153 Q N 1.695 121.457 119.800 -0.063 0.000 2.311 153 Q HA 0.496 4.845 4.340 0.016 0.000 0.272 153 Q C -0.729 175.216 176.000 -0.093 0.000 1.012 153 Q CA -0.268 55.475 55.803 -0.100 0.000 0.891 153 Q CB 0.683 29.292 28.738 -0.216 0.000 1.201 153 Q HN 0.336 nan 8.270 nan 0.000 0.391 154 A N 3.705 126.526 122.820 0.002 0.000 2.651 154 A HA 0.454 4.783 4.320 0.016 0.000 0.290 154 A C -0.654 176.984 177.584 0.090 0.000 1.185 154 A CA -0.765 51.291 52.037 0.032 0.000 0.746 154 A CB 0.920 20.014 19.000 0.155 0.000 1.213 154 A HN 0.497 nan 8.150 nan 0.000 0.429 155 V N 2.153 122.118 119.914 0.084 0.000 2.555 155 V HA 0.343 4.473 4.120 0.016 0.000 0.286 155 V C 1.454 177.618 176.094 0.116 0.000 1.044 155 V CA 0.801 63.186 62.300 0.142 0.000 1.026 155 V CB 0.967 32.902 31.823 0.187 0.000 0.981 155 V HN 1.019 nan 8.190 nan 0.000 0.480 156 A N 4.886 127.776 122.820 0.117 0.000 1.887 156 A HA 0.334 4.663 4.320 0.016 0.000 0.212 156 A C 0.534 178.176 177.584 0.097 0.000 1.198 156 A CA 0.754 52.843 52.037 0.087 0.000 0.628 156 A CB 0.044 19.082 19.000 0.063 0.000 0.847 156 A HN 0.615 nan 8.150 nan 0.000 0.449 157 L N -1.260 120.032 121.223 0.115 0.000 2.385 157 L HA 0.618 4.968 4.340 0.016 0.000 0.273 157 L C -1.711 175.285 176.870 0.211 0.000 0.990 157 L CA -0.805 54.105 54.840 0.117 0.000 0.821 157 L CB 2.012 44.085 42.059 0.023 0.000 1.279 157 L HN 0.270 nan 8.230 nan 0.000 0.412 158 Y N 5.475 125.795 120.300 0.034 0.000 2.332 158 Y HA 0.624 5.183 4.550 0.015 0.000 0.326 158 Y C -1.343 174.520 175.900 -0.062 0.000 0.978 158 Y CA -1.558 56.536 58.100 -0.011 0.000 1.205 158 Y CB 1.525 39.983 38.460 -0.003 0.000 1.131 158 Y HN 0.328 nan 8.280 nan 0.000 0.462 159 V N 7.006 126.952 119.914 0.053 0.000 2.348 159 V HA 0.298 4.428 4.120 0.016 0.000 0.270 159 V C 0.635 176.494 176.094 -0.390 0.000 1.037 159 V CA -0.327 61.898 62.300 -0.126 0.000 0.872 159 V CB 0.600 32.486 31.823 0.104 0.000 1.002 159 V HN 0.879 nan 8.190 nan 0.000 0.464 160 T N 1.951 116.105 114.554 -0.668 0.000 2.771 160 T HA 0.261 4.620 4.350 0.016 0.000 0.290 160 T C 0.968 175.493 174.700 -0.291 0.000 1.005 160 T CA -0.420 61.278 62.100 -0.671 0.000 0.944 160 T CB 0.723 69.182 68.868 -0.681 0.000 1.147 160 T HN 0.543 nan 8.240 nan 0.000 0.534 161 K N 0.028 120.305 120.400 -0.205 0.000 2.439 161 K HA 0.060 4.389 4.320 0.016 0.000 0.197 161 K C 1.854 178.381 176.600 -0.122 0.000 1.041 161 K CA 0.522 56.737 56.287 -0.120 0.000 0.970 161 K CB -0.010 32.443 32.500 -0.078 0.000 0.773 161 K HN 0.406 nan 8.250 nan 0.000 0.479 162 S N 0.182 115.789 115.700 -0.154 0.000 2.556 162 S HA 0.050 4.530 4.470 0.016 0.000 0.216 162 S C 1.123 175.635 174.600 -0.147 0.000 0.970 162 S CA -0.011 58.107 58.200 -0.136 0.000 0.912 162 S CB 0.932 64.052 63.200 -0.134 0.000 0.790 162 S HN 0.422 nan 8.310 nan 0.000 0.504 163 G N 1.312 110.016 108.800 -0.161 0.000 3.959 163 G HA2 0.193 4.162 3.960 0.016 0.000 0.298 163 G HA3 0.193 4.162 3.960 0.016 0.000 0.298 163 G C -0.414 174.398 174.900 -0.146 0.000 1.211 163 G CA -0.420 44.591 45.100 -0.149 0.000 1.001 163 G HN 0.209 nan 8.290 nan 0.000 0.561 164 D N 1.157 121.454 120.400 -0.173 0.000 2.506 164 D HA 0.003 4.653 4.640 0.016 0.000 0.234 164 D C 1.030 177.077 176.300 -0.423 0.000 1.143 164 D CA 0.450 54.300 54.000 -0.249 0.000 0.871 164 D CB 0.296 40.959 40.800 -0.228 0.000 1.190 164 D HN 0.356 nan 8.370 nan 0.000 0.459 165 R N 0.238 120.293 120.500 -0.742 0.000 3.261 165 R HA -0.134 4.215 4.340 0.016 0.000 0.257 165 R C -0.885 174.994 176.300 -0.700 0.000 1.014 165 R CA 0.566 55.715 56.100 -1.585 0.000 0.681 165 R CB -2.204 27.089 30.300 -1.679 0.000 1.155 165 R HN 0.378 nan 8.270 nan 0.000 0.424 166 A N 1.420 124.096 122.820 -0.240 0.000 2.274 166 A HA 0.524 4.853 4.320 0.016 0.000 0.309 166 A C -0.876 176.848 177.584 0.233 0.000 1.226 166 A CA -0.367 51.709 52.037 0.065 0.000 0.853 166 A CB 0.591 19.729 19.000 0.230 0.000 1.146 166 A HN 0.333 nan 8.150 nan 0.000 0.518 167 Y N 2.564 122.741 120.300 -0.206 0.000 2.350 167 Y HA 0.663 5.225 4.550 0.020 0.000 0.338 167 Y C -1.857 173.611 175.900 -0.720 0.000 0.961 167 Y CA -2.103 55.885 58.100 -0.187 0.000 1.100 167 Y CB 1.196 39.706 38.460 0.084 0.000 1.179 167 Y HN 0.525 nan 8.280 nan 0.000 0.454 168 F N 5.643 125.472 119.950 -0.202 0.000 2.500 168 F HA 0.440 4.973 4.527 0.010 0.000 0.349 168 F C -0.228 175.363 175.800 -0.348 0.000 1.127 168 F CA -0.789 57.018 58.000 -0.321 0.000 0.998 168 F CB 1.627 40.465 39.000 -0.269 0.000 1.237 168 F HN 0.298 nan 8.300 nan 0.000 0.439 169 K N 2.224 122.419 120.400 -0.343 0.000 2.292 169 K HA 0.337 4.667 4.320 0.016 0.000 0.257 169 K C -0.358 176.183 176.600 -0.099 0.000 0.940 169 K CA -0.438 55.692 56.287 -0.262 0.000 0.811 169 K CB 1.112 33.349 32.500 -0.439 0.000 1.120 169 K HN 0.591 nan 8.250 nan 0.000 0.428 170 D N 1.774 122.162 120.400 -0.021 0.000 2.723 170 D HA -0.153 4.496 4.640 0.016 0.000 0.236 170 D C -1.491 174.835 176.300 0.044 0.000 1.138 170 D CA 0.662 54.670 54.000 0.013 0.000 0.676 170 D CB -0.658 40.138 40.800 -0.008 0.000 1.069 170 D HN 0.134 nan 8.370 nan 0.000 0.430 171 V N 0.472 120.444 119.914 0.098 0.000 2.581 171 V HA 0.635 4.764 4.120 0.016 0.000 0.303 171 V C 0.383 176.558 176.094 0.134 0.000 1.041 171 V CA -0.280 62.107 62.300 0.145 0.000 0.907 171 V CB 1.938 33.921 31.823 0.267 0.000 0.994 171 V HN 0.263 nan 8.190 nan 0.000 0.442 172 S N 5.029 120.791 115.700 0.103 0.000 2.449 172 S HA 0.721 5.201 4.470 0.016 0.000 0.310 172 S C -0.991 173.645 174.600 0.059 0.000 1.096 172 S CA -0.600 57.640 58.200 0.066 0.000 1.095 172 S CB 0.504 63.725 63.200 0.034 0.000 1.007 172 S HN 0.538 nan 8.310 nan 0.000 0.474 173 L N 5.012 126.255 121.223 0.034 0.000 2.305 173 L HA 0.655 5.005 4.340 0.016 0.000 0.284 173 L C -0.932 175.911 176.870 -0.045 0.000 1.013 173 L CA -0.923 53.925 54.840 0.013 0.000 0.819 173 L CB 1.819 43.885 42.059 0.013 0.000 1.227 173 L HN 0.355 nan 8.230 nan 0.000 0.417 174 V N 2.276 122.160 119.914 -0.050 0.000 2.495 174 V HA 0.952 5.082 4.120 0.016 0.000 0.298 174 V C 0.341 176.361 176.094 -0.122 0.000 1.031 174 V CA -0.248 61.979 62.300 -0.121 0.000 0.871 174 V CB 1.579 33.342 31.823 -0.099 0.000 0.988 174 V HN 0.979 nan 8.190 nan 0.000 0.432 175 G N 2.574 111.226 108.800 -0.247 0.000 2.428 175 G HA2 0.455 4.424 3.960 0.016 0.000 0.304 175 G HA3 0.455 4.424 3.960 0.016 0.000 0.304 175 G C -1.336 173.303 174.900 -0.436 0.000 1.303 175 G CA -0.212 44.771 45.100 -0.194 0.000 0.825 175 G HN 0.381 nan 8.290 nan 0.000 0.484 176 Y N -0.324 119.937 120.300 -0.065 0.000 3.052 176 Y HA 0.444 5.004 4.550 0.016 0.000 0.176 176 Y C 1.442 177.234 175.900 -0.181 0.000 0.916 176 Y CA 0.288 58.275 58.100 -0.189 0.000 1.720 176 Y CB 0.017 38.304 38.460 -0.289 0.000 1.299 176 Y HN 0.475 nan 8.280 nan 0.000 0.428 177 Q N 1.414 121.201 119.800 -0.022 0.000 2.288 177 Q HA 0.149 4.499 4.340 0.016 0.000 0.258 177 Q C -1.230 174.743 176.000 -0.045 0.000 0.957 177 Q CA -0.047 55.707 55.803 -0.081 0.000 0.919 177 Q CB 0.372 29.027 28.738 -0.137 0.000 1.185 177 Q HN 0.438 nan 8.270 nan 0.000 0.408 178 D N 2.900 123.246 120.400 -0.090 0.000 2.746 178 D HA -0.164 4.485 4.640 0.016 0.000 0.236 178 D C 0.245 176.690 176.300 0.241 0.000 1.129 178 D CA 1.354 55.291 54.000 -0.104 0.000 0.691 178 D CB -1.267 39.253 40.800 -0.467 0.000 1.077 178 D HN 0.710 nan 8.370 nan 0.000 0.432 179 T N -0.858 113.833 114.554 0.229 0.000 2.665 179 T HA -0.144 4.215 4.350 0.016 0.000 0.268 179 T C 0.965 175.791 174.700 0.209 0.000 1.035 179 T CA 0.848 63.056 62.100 0.180 0.000 1.151 179 T CB 0.134 69.070 68.868 0.113 0.000 0.862 179 T HN 0.249 nan 8.240 nan 0.000 0.438 180 L N 0.965 122.342 121.223 0.256 0.000 2.343 180 L HA 0.470 4.820 4.340 0.016 0.000 0.278 180 L C -1.618 175.289 176.870 0.061 0.000 0.996 180 L CA -1.204 53.727 54.840 0.152 0.000 0.831 180 L CB 1.280 43.365 42.059 0.043 0.000 1.232 180 L HN 0.087 nan 8.230 nan 0.000 0.413 181 Y N 6.334 126.498 120.300 -0.227 0.000 2.402 181 Y HA 0.587 5.148 4.550 0.018 0.000 0.332 181 Y C -0.898 174.929 175.900 -0.122 0.000 0.960 181 Y CA -1.606 56.065 58.100 -0.715 0.000 1.228 181 Y CB 1.185 39.196 38.460 -0.748 0.000 1.120 181 Y HN 0.404 nan 8.280 nan 0.000 0.491 182 V N 2.893 122.888 119.914 0.135 0.000 2.384 182 V HA 0.804 4.933 4.120 0.016 0.000 0.287 182 V C -0.194 175.995 176.094 0.159 0.000 1.020 182 V CA -0.598 61.814 62.300 0.186 0.000 0.850 182 V CB 1.123 33.108 31.823 0.270 0.000 0.987 182 V HN 0.663 nan 8.190 nan 0.000 0.436 183 S N 3.017 118.764 115.700 0.078 0.000 2.595 183 S HA 0.902 5.382 4.470 0.016 0.000 0.281 183 S C 0.549 175.159 174.600 0.017 0.000 1.117 183 S CA 0.825 59.059 58.200 0.058 0.000 0.873 183 S CB 1.539 64.738 63.200 -0.001 0.000 1.108 183 S HN 2.551 nan 8.310 nan 0.000 0.477 184 G N 2.533 111.347 108.800 0.023 0.000 2.609 184 G HA2 -0.180 3.789 3.960 0.016 0.000 0.288 184 G HA3 -0.180 3.789 3.960 0.016 0.000 0.288 184 G C 0.729 175.637 174.900 0.013 0.000 1.211 184 G CA 0.419 45.517 45.100 -0.003 0.000 0.963 184 G HN 1.504 nan 8.290 nan 0.000 0.541 185 G N 0.302 109.094 108.800 -0.013 0.000 2.666 185 G HA2 0.564 4.533 3.960 0.016 0.000 0.207 185 G HA3 0.564 4.533 3.960 0.016 0.000 0.207 185 G C 0.134 175.052 174.900 0.030 0.000 1.481 185 G CA 0.230 45.321 45.100 -0.015 0.000 1.071 185 G HN 0.840 nan 8.290 nan 0.000 0.572 186 R N -0.599 119.894 120.500 -0.011 0.000 2.428 186 R HA 0.572 4.921 4.340 0.016 0.000 0.294 186 R C -0.307 176.069 176.300 0.126 0.000 1.000 186 R CA -0.208 55.952 56.100 0.099 0.000 0.960 186 R CB 1.713 32.119 30.300 0.178 0.000 1.076 186 R HN 0.644 nan 8.270 nan 0.000 0.475 187 S N 1.284 117.178 115.700 0.323 0.000 2.546 187 S HA 0.666 5.146 4.470 0.016 0.000 0.274 187 S C -1.408 173.444 174.600 0.421 0.000 1.121 187 S CA -0.876 57.552 58.200 0.381 0.000 0.887 187 S CB 1.452 64.865 63.200 0.356 0.000 1.094 187 S HN 0.431 nan 8.310 nan 0.000 0.474 188 F N 2.281 122.298 119.950 0.111 0.000 2.518 188 F HA 0.768 5.306 4.527 0.018 0.000 0.323 188 F C -2.184 173.514 175.800 -0.170 0.000 1.129 188 F CA -1.946 56.017 58.000 -0.062 0.000 0.920 188 F CB 1.231 40.063 39.000 -0.278 0.000 1.160 188 F HN 0.641 nan 8.300 nan 0.000 0.440 189 F N 3.930 123.667 119.950 -0.355 0.000 2.427 189 F HA 0.495 5.029 4.527 0.012 0.000 0.348 189 F C 0.072 175.550 175.800 -0.536 0.000 1.125 189 F CA -0.690 57.140 58.000 -0.282 0.000 0.989 189 F CB 1.919 40.817 39.000 -0.170 0.000 1.165 189 F HN 0.405 nan 8.300 nan 0.000 0.442 190 S N 2.456 117.936 115.700 -0.368 0.000 2.532 190 S HA 0.431 4.911 4.470 0.016 0.000 0.299 190 S C -0.620 173.952 174.600 -0.046 0.000 1.105 190 S CA -0.696 57.316 58.200 -0.314 0.000 1.018 190 S CB 0.599 63.545 63.200 -0.424 0.000 1.021 190 S HN 0.689 nan 8.310 nan 0.000 0.483 191 D N 1.463 121.879 120.400 0.026 0.000 2.708 191 D HA -0.145 4.504 4.640 0.016 0.000 0.236 191 D C 0.448 176.791 176.300 0.072 0.000 1.146 191 D CA 1.228 55.261 54.000 0.055 0.000 0.662 191 D CB -2.443 38.379 40.800 0.037 0.000 1.059 191 D HN 0.706 nan 8.370 nan 0.000 0.428 192 c N -1.173 117.496 118.600 0.116 0.000 2.423 192 c HA 0.811 5.391 4.570 0.016 0.000 0.378 192 c C 0.475 174.635 174.090 0.116 0.000 1.244 192 c CA -1.073 55.343 56.329 0.144 0.000 1.978 192 c CB 2.247 44.911 42.510 0.256 0.000 2.252 192 c HN 0.400 nan 8.230 nan 0.000 0.526 193 R N 1.211 121.766 120.500 0.092 0.000 2.476 193 R HA 0.751 5.100 4.340 0.016 0.000 0.305 193 R C -1.719 174.598 176.300 0.029 0.000 0.965 193 R CA -0.523 55.604 56.100 0.044 0.000 0.867 193 R CB 0.942 31.248 30.300 0.010 0.000 1.176 193 R HN 0.918 nan 8.270 nan 0.000 0.447 194 I N 3.693 124.271 120.570 0.015 0.000 2.447 194 I HA 0.245 4.425 4.170 0.016 0.000 0.287 194 I C -0.285 175.732 176.117 -0.166 0.000 1.023 194 I CA -0.669 60.624 61.300 -0.012 0.000 1.083 194 I CB 2.139 40.183 38.000 0.074 0.000 1.245 194 I HN 0.647 nan 8.210 nan 0.000 0.434 195 S N 4.125 119.614 115.700 -0.352 0.000 2.568 195 S HA 1.008 5.488 4.470 0.016 0.000 0.302 195 S C -0.299 173.682 174.600 -1.030 0.000 1.082 195 S CA -0.557 57.234 58.200 -0.681 0.000 1.009 195 S CB 2.532 65.461 63.200 -0.452 0.000 1.069 195 S HN 0.980 nan 8.310 nan 0.000 0.500 196 G N 0.265 108.173 108.800 -1.487 0.000 2.340 196 G HA2 0.510 4.480 3.960 0.016 0.000 0.299 196 G HA3 0.510 4.480 3.960 0.016 0.000 0.299 196 G C -0.130 174.488 174.900 -0.471 0.000 1.291 196 G CA 0.090 44.589 45.100 -1.002 0.000 0.841 196 G HN 1.218 nan 8.290 nan 0.000 0.500 197 T N -3.472 111.124 114.554 0.070 0.000 3.463 197 T HA 0.436 4.795 4.350 0.016 0.000 0.203 197 T C 0.368 175.290 174.700 0.371 0.000 0.955 197 T CA 0.616 62.890 62.100 0.289 0.000 1.230 197 T CB -0.117 68.755 68.868 0.007 0.000 1.392 197 T HN 0.865 nan 8.240 nan 0.000 0.361 198 V N 3.515 123.506 119.914 0.128 0.000 2.406 198 V HA 0.334 4.463 4.120 0.016 0.000 0.272 198 V C -0.596 175.555 176.094 0.095 0.000 1.043 198 V CA -0.270 62.110 62.300 0.134 0.000 0.915 198 V CB 0.488 32.332 31.823 0.034 0.000 0.988 198 V HN 0.741 nan 8.190 nan 0.000 0.466 199 D N 3.574 124.047 120.400 0.122 0.000 2.686 199 D HA -0.270 4.379 4.640 0.016 0.000 0.235 199 D C 0.660 176.960 176.300 -0.001 0.000 1.160 199 D CA 1.257 55.224 54.000 -0.056 0.000 0.645 199 D CB -1.000 39.605 40.800 -0.325 0.000 1.039 199 D HN 0.750 nan 8.370 nan 0.000 0.423 200 F N -1.267 118.703 119.950 0.032 0.000 2.699 200 F HA 0.207 4.744 4.527 0.017 0.000 0.298 200 F C 0.650 176.503 175.800 0.088 0.000 1.154 200 F CA -0.135 57.888 58.000 0.039 0.000 1.457 200 F CB 0.020 39.012 39.000 -0.013 0.000 1.106 200 F HN 0.041 nan 8.300 nan 0.000 0.585 201 I N 2.241 122.788 120.570 -0.040 0.000 2.468 201 I HA 0.337 4.516 4.170 0.016 0.000 0.284 201 I C -1.112 175.103 176.117 0.164 0.000 1.038 201 I CA -0.895 60.408 61.300 0.005 0.000 1.083 201 I CB 1.412 39.234 38.000 -0.297 0.000 1.223 201 I HN 0.064 nan 8.210 nan 0.000 0.443 202 F N 4.052 124.013 119.950 0.019 0.000 2.643 202 F HA 1.014 5.554 4.527 0.022 0.000 0.314 202 F C -0.030 175.945 175.800 0.291 0.000 1.096 202 F CA -1.033 57.010 58.000 0.072 0.000 0.953 202 F CB 1.550 40.450 39.000 -0.167 0.000 1.345 202 F HN 0.634 nan 8.300 nan 0.000 0.468 203 G N 1.013 110.082 108.800 0.449 0.000 2.343 203 G HA2 0.133 4.102 3.960 0.016 0.000 0.465 203 G HA3 0.133 4.102 3.960 0.016 0.000 0.465 203 G C -1.060 174.043 174.900 0.339 0.000 1.282 203 G CA -0.180 45.202 45.100 0.470 0.000 0.996 203 G HN 1.212 nan 8.290 nan 0.000 0.521 204 D N -0.245 120.305 120.400 0.249 0.000 2.398 204 D HA 0.249 4.898 4.640 0.016 0.000 0.210 204 D C 1.198 177.582 176.300 0.140 0.000 1.094 204 D CA 0.607 54.692 54.000 0.142 0.000 0.839 204 D CB 0.530 41.369 40.800 0.066 0.000 0.963 204 D HN 0.851 nan 8.370 nan 0.000 0.506 205 G N 0.457 109.358 108.800 0.168 0.000 2.634 205 G HA2 0.257 4.226 3.960 0.016 0.000 0.255 205 G HA3 0.257 4.226 3.960 0.016 0.000 0.255 205 G C -0.211 174.809 174.900 0.199 0.000 1.205 205 G CA -0.230 44.966 45.100 0.160 0.000 0.884 205 G HN 0.013 nan 8.290 nan 0.000 0.549 206 T N 1.001 115.672 114.554 0.194 0.000 2.794 206 T HA 0.517 4.876 4.350 0.016 0.000 0.304 206 T C 0.269 175.118 174.700 0.248 0.000 0.973 206 T CA 0.132 62.370 62.100 0.230 0.000 0.972 206 T CB 0.558 69.551 68.868 0.209 0.000 0.952 206 T HN 0.776 nan 8.240 nan 0.000 0.509 207 A N 4.074 127.069 122.820 0.291 0.000 2.291 207 A HA 0.719 5.049 4.320 0.016 0.000 0.311 207 A C -0.690 177.027 177.584 0.222 0.000 1.224 207 A CA -0.729 51.472 52.037 0.273 0.000 0.821 207 A CB 0.636 19.864 19.000 0.381 0.000 1.172 207 A HN 0.682 nan 8.150 nan 0.000 0.494 208 L N 3.061 124.365 121.223 0.134 0.000 2.296 208 L HA 0.807 5.157 4.340 0.016 0.000 0.286 208 L C -1.635 175.317 176.870 0.136 0.000 1.023 208 L CA -0.345 54.635 54.840 0.234 0.000 0.812 208 L CB 0.509 42.706 42.059 0.229 0.000 1.223 208 L HN 0.508 nan 8.230 nan 0.000 0.421 209 F N 4.711 124.878 119.950 0.361 0.000 2.427 209 F HA 0.479 5.017 4.527 0.019 0.000 0.348 209 F C 0.233 176.179 175.800 0.243 0.000 1.125 209 F CA -0.587 57.581 58.000 0.280 0.000 0.989 209 F CB 1.234 40.319 39.000 0.141 0.000 1.165 209 F HN 0.515 nan 8.300 nan 0.000 0.442 210 N N 2.600 121.496 118.700 0.328 0.000 2.296 210 N HA 0.195 4.945 4.740 0.016 0.000 0.294 210 N C -0.410 175.215 175.510 0.192 0.000 1.033 210 N CA -0.325 52.897 53.050 0.287 0.000 0.839 210 N CB 1.177 39.890 38.487 0.377 0.000 1.395 210 N HN 0.725 nan 8.380 nan 0.000 0.479 211 N N 1.785 120.597 118.700 0.186 0.000 2.738 211 N HA -0.172 4.577 4.740 0.016 0.000 0.249 211 N C -1.609 173.980 175.510 0.133 0.000 1.047 211 N CA 0.489 53.626 53.050 0.145 0.000 0.707 211 N CB -1.629 36.931 38.487 0.121 0.000 0.937 211 N HN 0.438 nan 8.380 nan 0.000 0.545 212 c N 0.150 118.846 118.600 0.159 0.000 2.397 212 c HA 0.491 5.071 4.570 0.016 0.000 0.343 212 c C 0.043 174.198 174.090 0.108 0.000 1.188 212 c CA -1.052 55.367 56.329 0.150 0.000 1.992 212 c CB 1.428 44.072 42.510 0.224 0.000 2.358 212 c HN 0.379 nan 8.230 nan 0.000 0.518 213 D N 2.402 122.849 120.400 0.078 0.000 2.317 213 D HA 0.353 5.002 4.640 0.016 0.000 0.234 213 D C -0.535 175.791 176.300 0.042 0.000 1.112 213 D CA 0.195 54.220 54.000 0.042 0.000 0.840 213 D CB 0.909 41.716 40.800 0.012 0.000 1.078 213 D HN 0.382 nan 8.370 nan 0.000 0.486 214 L N 2.686 123.943 121.223 0.057 0.000 2.259 214 L HA 0.305 4.654 4.340 0.016 0.000 0.288 214 L C -0.215 176.693 176.870 0.063 0.000 1.051 214 L CA -0.858 54.056 54.840 0.123 0.000 0.824 214 L CB 1.123 43.270 42.059 0.147 0.000 1.206 214 L HN -0.029 nan 8.230 nan 0.000 0.429 215 V N 2.296 122.158 119.914 -0.088 0.000 2.334 215 V HA 0.176 4.306 4.120 0.016 0.000 0.267 215 V C 0.577 176.413 176.094 -0.429 0.000 1.040 215 V CA -0.243 61.913 62.300 -0.240 0.000 0.866 215 V CB 1.182 32.856 31.823 -0.249 0.000 1.019 215 V HN 0.715 nan 8.190 nan 0.000 0.468 216 S N 6.109 121.559 115.700 -0.417 0.000 2.499 216 S HA 0.442 4.921 4.470 0.016 0.000 0.275 216 S C 0.303 174.610 174.600 -0.488 0.000 1.257 216 S CA -0.542 57.241 58.200 -0.696 0.000 1.050 216 S CB 0.398 62.849 63.200 -1.248 0.000 0.937 216 S HN 0.653 nan 8.310 nan 0.000 0.490 217 R N 1.341 121.684 120.500 -0.263 0.000 2.573 217 R HA 0.295 4.644 4.340 0.016 0.000 0.272 217 R C -0.592 175.818 176.300 0.183 0.000 1.009 217 R CA -0.778 55.298 56.100 -0.040 0.000 1.059 217 R CB 0.667 30.932 30.300 -0.059 0.000 1.112 217 R HN 0.610 nan 8.270 nan 0.000 0.517 218 Y N 1.647 121.992 120.300 0.075 0.000 2.511 218 Y HA 0.015 4.574 4.550 0.016 0.000 0.332 218 Y C -0.204 175.787 175.900 0.152 0.000 1.177 218 Y CA 0.248 58.412 58.100 0.108 0.000 1.422 218 Y CB 0.570 39.068 38.460 0.062 0.000 1.271 218 Y HN 0.310 nan 8.280 nan 0.000 0.550 219 R N 5.471 125.598 120.500 -0.621 0.000 2.310 219 R HA 0.446 4.795 4.340 0.016 0.000 0.316 219 R C 0.520 176.330 176.300 -0.816 0.000 1.004 219 R CA 0.034 55.835 56.100 -0.498 0.000 0.900 219 R CB 1.152 31.350 30.300 -0.170 0.000 1.152 219 R HN 0.899 nan 8.270 nan 0.000 0.513 220 A N 2.476 124.899 122.820 -0.663 0.000 2.067 220 A HA -0.159 4.170 4.320 0.016 0.000 0.219 220 A C 1.352 178.841 177.584 -0.158 0.000 1.158 220 A CA 1.446 53.290 52.037 -0.322 0.000 0.661 220 A CB -0.052 18.957 19.000 0.016 0.000 0.801 220 A HN 0.753 nan 8.150 nan 0.000 0.452 221 D N -0.897 119.418 120.400 -0.141 0.000 2.339 221 D HA 0.103 4.752 4.640 0.016 0.000 0.217 221 D C -0.060 176.199 176.300 -0.067 0.000 1.050 221 D CA 0.134 54.082 54.000 -0.086 0.000 0.856 221 D CB -0.044 40.704 40.800 -0.087 0.000 0.922 221 D HN 0.132 nan 8.370 nan 0.000 0.518 222 V N 1.198 121.053 119.914 -0.100 0.000 2.448 222 V HA 0.171 4.301 4.120 0.016 0.000 0.295 222 V C 0.292 176.347 176.094 -0.065 0.000 1.025 222 V CA -1.102 61.153 62.300 -0.077 0.000 0.859 222 V CB 1.876 33.642 31.823 -0.095 0.000 0.988 222 V HN -0.060 nan 8.190 nan 0.000 0.431 223 K N 2.134 122.511 120.400 -0.038 0.000 2.436 223 K HA 0.070 4.400 4.320 0.016 0.000 0.275 223 K C 1.383 177.973 176.600 -0.018 0.000 0.999 223 K CA 0.179 56.454 56.287 -0.020 0.000 0.980 223 K CB 0.438 32.928 32.500 -0.017 0.000 0.919 223 K HN 0.665 nan 8.250 nan 0.000 0.484 224 S N 1.978 117.680 115.700 0.004 0.000 2.420 224 S HA -0.127 4.353 4.470 0.016 0.000 0.237 224 S C 1.561 176.161 174.600 0.001 0.000 1.023 224 S CA 1.697 59.907 58.200 0.018 0.000 0.991 224 S CB -0.217 63.005 63.200 0.036 0.000 0.792 224 S HN 0.821 nan 8.310 nan 0.000 0.488 225 G N 0.546 109.336 108.800 -0.016 0.000 3.088 225 G HA2 0.179 4.149 3.960 0.016 0.000 0.217 225 G HA3 0.179 4.149 3.960 0.016 0.000 0.217 225 G C 0.229 175.093 174.900 -0.060 0.000 1.159 225 G CA -0.409 44.671 45.100 -0.033 0.000 0.760 225 G HN 0.361 nan 8.290 nan 0.000 0.550 226 N N -0.376 118.289 118.700 -0.059 0.000 2.518 226 N HA 0.418 5.167 4.740 0.016 0.000 0.284 226 N C -0.372 175.073 175.510 -0.108 0.000 1.230 226 N CA -0.624 52.379 53.050 -0.079 0.000 0.941 226 N CB 1.668 40.122 38.487 -0.056 0.000 1.219 226 N HN -0.203 nan 8.380 nan 0.000 0.560 227 V N 1.147 120.983 119.914 -0.130 0.000 2.508 227 V HA 0.066 4.195 4.120 0.016 0.000 0.281 227 V C 1.149 177.068 176.094 -0.293 0.000 1.041 227 V CA 0.267 62.449 62.300 -0.196 0.000 1.016 227 V CB 0.914 32.635 31.823 -0.171 0.000 0.984 227 V HN 0.676 nan 8.190 nan 0.000 0.478 228 S N 2.837 118.265 115.700 -0.452 0.000 2.458 228 S HA 0.371 4.851 4.470 0.016 0.000 0.223 228 S C 0.721 174.852 174.600 -0.781 0.000 1.019 228 S CA 0.770 58.657 58.200 -0.521 0.000 0.937 228 S CB 0.368 63.318 63.200 -0.416 0.000 0.788 228 S HN 1.123 nan 8.310 nan 0.000 0.511 229 G N -0.464 107.585 108.800 -1.252 0.000 2.325 229 G HA2 0.498 4.467 3.960 0.016 0.000 0.295 229 G HA3 0.498 4.467 3.960 0.016 0.000 0.295 229 G C -2.427 171.829 174.900 -1.073 0.000 1.274 229 G CA -0.836 43.672 45.100 -0.987 0.000 0.857 229 G HN 0.143 nan 8.290 nan 0.000 0.499 230 Y N -0.596 119.731 120.300 0.045 0.000 2.401 230 Y HA 0.475 5.035 4.550 0.016 0.000 0.330 230 Y C 0.828 176.681 175.900 -0.078 0.000 1.071 230 Y CA -0.868 57.240 58.100 0.013 0.000 1.049 230 Y CB 1.879 40.324 38.460 -0.024 0.000 1.239 230 Y HN 0.382 nan 8.280 nan 0.000 0.437 231 L N 1.343 122.510 121.223 -0.094 0.000 2.042 231 L HA -0.069 4.280 4.340 0.016 0.000 0.210 231 L C 1.168 177.675 176.870 -0.605 0.000 1.076 231 L CA 1.888 56.341 54.840 -0.644 0.000 0.749 231 L CB -0.505 41.327 42.059 -0.380 0.000 0.893 231 L HN 0.829 nan 8.230 nan 0.000 0.432 232 T N -3.708 110.716 114.554 -0.218 0.000 2.906 232 T HA 0.786 5.146 4.350 0.016 0.000 0.295 232 T C -0.581 174.133 174.700 0.023 0.000 1.061 232 T CA -0.326 61.706 62.100 -0.113 0.000 1.000 232 T CB 2.289 71.107 68.868 -0.084 0.000 1.103 232 T HN 0.080 nan 8.240 nan 0.000 0.486 233 A N 3.251 126.138 122.820 0.112 0.000 3.127 233 A HA 0.630 4.960 4.320 0.016 0.000 0.319 233 A C -2.912 174.897 177.584 0.375 0.000 1.104 233 A CA -1.460 50.702 52.037 0.207 0.000 0.802 233 A CB 0.520 19.560 19.000 0.068 0.000 1.193 233 A HN 0.688 nan 8.150 nan 0.000 0.479 234 P HA 0.165 nan 4.420 nan 0.000 0.275 234 P C 0.435 177.901 177.300 0.276 0.000 1.227 234 P CA 0.108 63.401 63.100 0.322 0.000 0.781 234 P CB 1.533 33.407 31.700 0.289 0.000 0.906 235 S N -0.492 115.328 115.700 0.201 0.000 2.663 235 S HA 0.090 4.569 4.470 0.016 0.000 0.243 235 S C 0.306 174.839 174.600 -0.112 0.000 1.009 235 S CA -0.362 57.792 58.200 -0.076 0.000 0.988 235 S CB -1.074 61.960 63.200 -0.277 0.000 0.896 235 S HN 0.410 nan 8.310 nan 0.000 0.502 236 T N 4.194 118.749 114.554 0.000 0.000 2.819 236 T HA -0.046 4.314 4.350 0.016 0.000 0.282 236 T C 0.226 174.890 174.700 -0.060 0.000 1.013 236 T CA 0.110 62.215 62.100 0.008 0.000 1.159 236 T CB -0.175 68.734 68.868 0.068 0.000 1.007 236 T HN 0.532 nan 8.240 nan 0.000 0.514 237 N N 1.871 120.542 118.700 -0.048 0.000 2.454 237 N HA -0.043 4.707 4.740 0.016 0.000 0.254 237 N C 1.256 176.741 175.510 -0.041 0.000 1.228 237 N CA -0.512 52.504 53.050 -0.058 0.000 0.900 237 N CB 0.436 38.902 38.487 -0.035 0.000 1.089 237 N HN 0.559 nan 8.380 nan 0.000 0.449 238 I N 3.683 124.225 120.570 -0.047 0.000 2.399 238 I HA -0.246 3.934 4.170 0.016 0.000 0.254 238 I C 1.348 177.449 176.117 -0.027 0.000 1.146 238 I CA 1.395 62.674 61.300 -0.034 0.000 1.412 238 I CB -0.335 37.649 38.000 -0.026 0.000 1.076 238 I HN 0.566 nan 8.210 nan 0.000 0.432 239 N N 0.322 119.007 118.700 -0.025 0.000 2.412 239 N HA -0.054 4.695 4.740 0.016 0.000 0.184 239 N C 0.585 176.076 175.510 -0.032 0.000 1.101 239 N CA 0.157 53.191 53.050 -0.027 0.000 0.881 239 N CB -0.039 38.437 38.487 -0.019 0.000 0.969 239 N HN 0.566 nan 8.380 nan 0.000 0.459 240 Q N 1.275 121.061 119.800 -0.024 0.000 2.294 240 Q HA 0.071 4.421 4.340 0.016 0.000 0.257 240 Q C 0.956 176.923 176.000 -0.054 0.000 0.955 240 Q CA -0.309 55.485 55.803 -0.015 0.000 0.936 240 Q CB 1.303 30.053 28.738 0.021 0.000 1.188 240 Q HN -0.171 nan 8.270 nan 0.000 0.420 241 K N 3.423 123.746 120.400 -0.128 0.000 2.097 241 K HA -0.086 4.244 4.320 0.016 0.000 0.205 241 K C -0.762 175.532 176.600 -0.509 0.000 1.050 241 K CA 1.592 57.657 56.287 -0.370 0.000 0.938 241 K CB 0.238 32.438 32.500 -0.501 0.000 0.718 241 K HN 0.547 nan 8.250 nan 0.000 0.442 242 Y N -1.314 119.025 120.300 0.064 0.000 2.391 242 Y HA 0.526 5.068 4.550 -0.014 0.000 0.341 242 Y C 0.845 176.833 175.900 0.148 0.000 0.965 242 Y CA -0.681 57.492 58.100 0.123 0.000 1.067 242 Y CB 2.311 40.832 38.460 0.102 0.000 1.199 242 Y HN 0.012 nan 8.280 nan 0.000 0.450 243 G N 1.882 110.894 108.800 0.353 0.000 3.157 243 G HA2 0.388 4.357 3.960 0.016 0.000 0.206 243 G HA3 0.388 4.357 3.960 0.016 0.000 0.206 243 G C -0.748 174.339 174.900 0.312 0.000 1.903 243 G CA -0.736 44.533 45.100 0.282 0.000 0.771 243 G HN 0.427 nan 8.290 nan 0.000 0.750 244 L N 1.624 123.016 121.223 0.282 0.000 2.260 244 L HA 0.530 4.879 4.340 0.016 0.000 0.289 244 L C -0.942 176.060 176.870 0.221 0.000 1.057 244 L CA -0.550 54.456 54.840 0.277 0.000 0.811 244 L CB 1.557 43.711 42.059 0.159 0.000 1.184 244 L HN -0.039 nan 8.230 nan 0.000 0.429 245 V N 5.351 125.449 119.914 0.306 0.000 2.409 245 V HA 0.408 4.538 4.120 0.016 0.000 0.290 245 V C -0.189 176.060 176.094 0.259 0.000 1.017 245 V CA -0.330 62.111 62.300 0.235 0.000 0.841 245 V CB 1.921 33.933 31.823 0.315 0.000 1.003 245 V HN 0.481 nan 8.190 nan 0.000 0.426 246 I N 4.813 125.397 120.570 0.024 0.000 2.339 246 I HA 0.597 4.777 4.170 0.016 0.000 0.290 246 I C 0.429 176.645 176.117 0.164 0.000 0.994 246 I CA 0.128 61.471 61.300 0.070 0.000 1.191 246 I CB 2.126 39.960 38.000 -0.276 0.000 1.343 246 I HN 0.762 nan 8.210 nan 0.000 0.458 247 T N 0.929 115.630 114.554 0.244 0.000 2.876 247 T HA 0.460 4.820 4.350 0.016 0.000 0.289 247 T C 0.062 174.903 174.700 0.235 0.000 1.014 247 T CA -0.875 61.369 62.100 0.240 0.000 0.986 247 T CB 0.983 69.989 68.868 0.229 0.000 1.021 247 T HN 0.656 nan 8.240 nan 0.000 0.458 248 N N 0.709 119.545 118.700 0.228 0.000 2.710 248 N HA -0.169 4.581 4.740 0.016 0.000 0.249 248 N C -0.168 175.456 175.510 0.190 0.000 1.059 248 N CA 0.881 54.058 53.050 0.211 0.000 0.720 248 N CB -1.086 37.513 38.487 0.187 0.000 0.983 248 N HN 0.623 nan 8.380 nan 0.000 0.544 249 S N -0.407 115.401 115.700 0.181 0.000 2.776 249 S HA 0.663 5.142 4.470 0.016 0.000 0.306 249 S C 0.185 174.832 174.600 0.077 0.000 1.114 249 S CA -0.821 57.466 58.200 0.145 0.000 0.973 249 S CB 1.697 64.999 63.200 0.171 0.000 1.250 249 S HN 0.201 nan 8.310 nan 0.000 0.549 250 R N 0.627 121.158 120.500 0.052 0.000 2.483 250 R HA 0.500 4.850 4.340 0.016 0.000 0.303 250 R C -1.782 174.512 176.300 -0.009 0.000 0.987 250 R CA -0.405 55.688 56.100 -0.012 0.000 0.881 250 R CB 1.686 31.987 30.300 0.002 0.000 1.177 250 R HN 0.280 nan 8.270 nan 0.000 0.451 251 V N 6.072 125.953 119.914 -0.054 0.000 2.334 251 V HA 0.361 4.491 4.120 0.016 0.000 0.267 251 V C 0.301 176.427 176.094 0.053 0.000 1.040 251 V CA -0.296 61.989 62.300 -0.024 0.000 0.866 251 V CB 0.342 32.065 31.823 -0.166 0.000 1.019 251 V HN 0.610 nan 8.190 nan 0.000 0.468 252 I N 3.194 123.769 120.570 0.008 0.000 3.002 252 I HA 0.802 4.981 4.170 0.016 0.000 0.310 252 I C -0.204 175.652 176.117 -0.436 0.000 1.087 252 I CA -1.369 59.857 61.300 -0.123 0.000 1.017 252 I CB 2.334 40.268 38.000 -0.111 0.000 1.226 252 I HN 0.561 nan 8.210 nan 0.000 0.443 253 R N 1.842 121.974 120.500 -0.613 0.000 2.486 253 R HA 0.321 4.671 4.340 0.016 0.000 0.286 253 R C 0.448 176.561 176.300 -0.312 0.000 0.999 253 R CA -0.550 55.177 56.100 -0.622 0.000 0.993 253 R CB 1.715 31.635 30.300 -0.633 0.000 1.084 253 R HN 0.877 nan 8.270 nan 0.000 0.487 254 E N 1.330 121.382 120.200 -0.247 0.000 2.274 254 E HA -0.089 4.271 4.350 0.016 0.000 0.194 254 E C -0.107 176.422 176.600 -0.117 0.000 0.996 254 E CA 0.841 57.145 56.400 -0.161 0.000 0.840 254 E CB 0.211 29.828 29.700 -0.137 0.000 0.772 254 E HN 0.643 nan 8.360 nan 0.000 0.491 255 S N -0.965 114.669 115.700 -0.111 0.000 2.596 255 S HA 0.185 4.665 4.470 0.016 0.000 0.270 255 S C -0.299 174.247 174.600 -0.089 0.000 1.155 255 S CA -0.657 57.484 58.200 -0.098 0.000 0.827 255 S CB 1.499 64.633 63.200 -0.110 0.000 1.130 255 S HN -0.049 nan 8.310 nan 0.000 0.467 256 D N 1.387 121.737 120.400 -0.083 0.000 2.350 256 D HA 0.054 4.704 4.640 0.016 0.000 0.216 256 D C 1.337 177.611 176.300 -0.044 0.000 0.968 256 D CA 0.969 54.933 54.000 -0.060 0.000 0.894 256 D CB -0.191 40.577 40.800 -0.054 0.000 0.909 256 D HN 0.489 nan 8.370 nan 0.000 0.520 257 S N -0.258 115.393 115.700 -0.081 0.000 2.527 257 S HA 0.021 4.500 4.470 0.016 0.000 0.222 257 S C 0.965 175.660 174.600 0.158 0.000 0.985 257 S CA -0.130 58.032 58.200 -0.063 0.000 0.921 257 S CB 0.577 63.540 63.200 -0.396 0.000 0.772 257 S HN 0.021 nan 8.310 nan 0.000 0.529 258 V N 4.810 124.816 119.914 0.152 0.000 2.421 258 V HA 0.131 4.261 4.120 0.016 0.000 0.271 258 V C -2.185 174.008 176.094 0.165 0.000 1.031 258 V CA -1.647 60.783 62.300 0.218 0.000 1.032 258 V CB -0.107 31.768 31.823 0.087 0.000 1.009 258 V HN 0.164 nan 8.190 nan 0.000 0.477 259 P HA 0.189 nan 4.420 nan 0.000 0.270 259 P C -0.214 177.178 177.300 0.153 0.000 1.223 259 P CA -0.152 63.032 63.100 0.139 0.000 0.785 259 P CB 0.503 32.272 31.700 0.115 0.000 0.923 260 A N 2.385 125.271 122.820 0.111 0.000 2.511 260 A HA 0.108 4.437 4.320 0.016 0.000 0.242 260 A C 0.378 178.033 177.584 0.118 0.000 1.069 260 A CA -0.075 52.027 52.037 0.108 0.000 0.763 260 A CB -0.734 18.305 19.000 0.065 0.000 1.001 260 A HN 0.657 nan 8.150 nan 0.000 0.498 261 K N 0.703 121.186 120.400 0.138 0.000 3.150 261 K HA -0.174 4.155 4.320 0.016 0.000 0.267 261 K C 0.718 177.491 176.600 0.288 0.000 1.028 261 K CA 0.887 57.294 56.287 0.201 0.000 0.753 261 K CB -2.007 30.567 32.500 0.123 0.000 1.288 261 K HN 1.033 nan 8.250 nan 0.000 0.473 262 S N -1.711 114.167 115.700 0.296 0.000 2.540 262 S HA 0.123 4.603 4.470 0.016 0.000 0.222 262 S C 0.061 174.709 174.600 0.081 0.000 1.008 262 S CA -0.344 57.973 58.200 0.195 0.000 0.939 262 S CB 0.225 63.513 63.200 0.146 0.000 0.865 262 S HN 0.322 nan 8.310 nan 0.000 0.499 263 Y N 1.565 121.879 120.300 0.023 0.000 2.376 263 Y HA 0.690 5.249 4.550 0.015 0.000 0.340 263 Y C 0.737 176.056 175.900 -0.967 0.000 0.965 263 Y CA -0.713 57.207 58.100 -0.301 0.000 1.078 263 Y CB 1.720 40.080 38.460 -0.167 0.000 1.193 263 Y HN 0.237 nan 8.280 nan 0.000 0.452 264 G N 2.826 111.168 108.800 -0.764 0.000 2.420 264 G HA2 0.354 4.323 3.960 0.016 0.000 0.284 264 G HA3 0.354 4.323 3.960 0.016 0.000 0.284 264 G C 0.525 175.161 174.900 -0.440 0.000 1.177 264 G CA -0.511 44.125 45.100 -0.773 0.000 0.841 264 G HN 0.845 nan 8.290 nan 0.000 0.527 265 L N 1.009 121.840 121.223 -0.655 0.000 2.156 265 L HA 0.220 4.570 4.340 0.016 0.000 0.208 265 L C 1.510 178.193 176.870 -0.312 0.000 1.095 265 L CA 1.231 55.636 54.840 -0.725 0.000 0.770 265 L CB -0.275 40.831 42.059 -1.588 0.000 0.914 265 L HN 0.684 nan 8.230 nan 0.000 0.439 266 G N -0.844 107.889 108.800 -0.111 0.000 2.547 266 G HA2 0.540 4.510 3.960 0.016 0.000 0.291 266 G HA3 0.540 4.510 3.960 0.016 0.000 0.291 266 G C -1.807 173.157 174.900 0.106 0.000 1.471 266 G CA -0.626 44.485 45.100 0.019 0.000 0.798 266 G HN -0.069 nan 8.290 nan 0.000 0.504 267 R N 0.664 121.240 120.500 0.128 0.000 2.548 267 R HA 0.577 4.927 4.340 0.016 0.000 0.280 267 R C -3.013 173.560 176.300 0.454 0.000 1.061 267 R CA -1.585 54.667 56.100 0.252 0.000 0.915 267 R CB 2.952 33.151 30.300 -0.170 0.000 1.210 267 R HN 0.339 nan 8.270 nan 0.000 0.442 268 P HA 0.078 nan 4.420 nan 0.000 0.279 268 P C -1.414 176.154 177.300 0.447 0.000 1.318 268 P CA -0.195 63.191 63.100 0.476 0.000 0.819 268 P CB 0.150 32.081 31.700 0.385 0.000 0.927 269 W N 6.358 127.733 121.300 0.124 0.000 2.332 269 W HA 0.227 4.897 4.660 0.016 0.000 0.306 269 W C -0.627 175.840 176.519 -0.087 0.000 1.149 269 W CA -0.355 57.028 57.345 0.064 0.000 1.271 269 W CB 0.062 29.555 29.460 0.056 0.000 1.243 269 W HN 0.454 nan 8.180 nan 0.000 0.459 270 H N 7.692 126.499 119.070 -0.439 0.000 2.690 270 H HA 0.224 4.792 4.556 0.020 0.000 0.280 270 H C -2.035 172.910 175.328 -0.638 0.000 1.138 270 H CA -1.764 53.887 56.048 -0.662 0.000 1.241 270 H CB 0.644 29.807 29.762 -0.998 0.000 1.394 270 H HN 0.054 nan 8.280 nan 0.000 0.489 271 P HA -0.073 nan 4.420 nan 0.000 0.264 271 P C 0.091 177.264 177.300 -0.213 0.000 1.183 271 P CA 0.219 62.912 63.100 -0.679 0.000 0.763 271 P CB 0.529 31.716 31.700 -0.854 0.000 0.807 272 T N 3.522 118.062 114.554 -0.025 0.000 2.831 272 T HA 0.200 4.559 4.350 0.016 0.000 0.291 272 T C 0.252 174.877 174.700 -0.124 0.000 0.981 272 T CA 0.587 62.687 62.100 -0.000 0.000 1.174 272 T CB -0.554 68.354 68.868 0.066 0.000 0.929 272 T HN 0.354 nan 8.240 nan 0.000 0.532 273 T N 2.883 117.284 114.554 -0.255 0.000 2.909 273 T HA 0.385 4.744 4.350 0.016 0.000 0.299 273 T C -0.022 174.228 174.700 -0.750 0.000 1.073 273 T CA -0.747 61.036 62.100 -0.528 0.000 0.999 273 T CB 1.726 70.154 68.868 -0.733 0.000 1.098 273 T HN 0.425 nan 8.240 nan 0.000 0.477 274 T N 3.139 117.297 114.554 -0.660 0.000 2.749 274 T HA 0.590 4.949 4.350 0.016 0.000 0.295 274 T C -0.817 173.477 174.700 -0.677 0.000 0.936 274 T CA -0.038 61.767 62.100 -0.490 0.000 1.060 274 T CB -0.228 68.494 68.868 -0.243 0.000 0.904 274 T HN 0.285 nan 8.240 nan 0.000 0.500 275 F N 0.606 120.467 119.950 -0.149 0.000 2.618 275 F HA 0.362 4.897 4.527 0.013 0.000 0.332 275 F C 1.725 177.521 175.800 -0.008 0.000 1.061 275 F CA -1.257 56.687 58.000 -0.093 0.000 0.974 275 F CB 1.259 40.178 39.000 -0.135 0.000 1.310 275 F HN 0.523 nan 8.300 nan 0.000 0.491 276 S N -0.964 114.878 115.700 0.236 0.000 2.507 276 S HA -0.138 4.341 4.470 0.016 0.000 0.235 276 S C 0.664 175.354 174.600 0.150 0.000 0.988 276 S CA 1.259 59.544 58.200 0.142 0.000 0.944 276 S CB -0.586 62.676 63.200 0.104 0.000 0.762 276 S HN 0.706 nan 8.310 nan 0.000 0.526 277 D N 0.069 120.602 120.400 0.222 0.000 2.501 277 D HA 0.438 5.087 4.640 0.016 0.000 0.226 277 D C 0.742 177.222 176.300 0.300 0.000 1.198 277 D CA 0.194 54.318 54.000 0.206 0.000 0.830 277 D CB 0.054 40.949 40.800 0.158 0.000 1.014 277 D HN 0.560 nan 8.370 nan 0.000 0.496 278 G N 0.301 109.292 108.800 0.317 0.000 2.354 278 G HA2 0.025 3.995 3.960 0.016 0.000 0.582 278 G HA3 0.025 3.995 3.960 0.016 0.000 0.582 278 G C -1.628 173.459 174.900 0.312 0.000 1.316 278 G CA -1.095 44.206 45.100 0.336 0.000 0.995 278 G HN 0.345 nan 8.290 nan 0.000 0.573 279 R N 0.422 121.074 120.500 0.254 0.000 2.310 279 R HA 0.751 5.100 4.340 0.016 0.000 0.324 279 R C -0.361 176.077 176.300 0.231 0.000 0.955 279 R CA -0.763 55.382 56.100 0.075 0.000 0.830 279 R CB 0.705 31.022 30.300 0.029 0.000 1.154 279 R HN 1.182 nan 8.270 nan 0.000 0.458 280 Y N 0.366 120.768 120.300 0.169 0.000 2.895 280 Y HA 0.532 5.093 4.550 0.018 0.000 0.339 280 Y C -1.342 174.688 175.900 0.217 0.000 1.363 280 Y CA -1.381 56.821 58.100 0.170 0.000 1.085 280 Y CB 0.360 38.917 38.460 0.162 0.000 1.500 280 Y HN 0.515 nan 8.280 nan 0.000 0.442 281 A N 1.711 124.787 122.820 0.427 0.000 2.545 281 A HA 0.167 4.496 4.320 0.016 0.000 0.253 281 A C -0.184 177.608 177.584 0.347 0.000 1.074 281 A CA 0.446 52.674 52.037 0.318 0.000 0.760 281 A CB -0.546 18.704 19.000 0.417 0.000 1.005 281 A HN 0.597 nan 8.150 nan 0.000 0.506 282 D N 3.840 124.346 120.400 0.177 0.000 2.389 282 D HA 0.143 4.793 4.640 0.016 0.000 0.263 282 D C -1.557 174.852 176.300 0.180 0.000 1.255 282 D CA -1.591 52.553 54.000 0.241 0.000 0.914 282 D CB 0.912 41.770 40.800 0.096 0.000 1.116 282 D HN 0.200 nan 8.370 nan 0.000 0.502 283 P HA -0.047 nan 4.420 nan 0.000 0.222 283 P C 0.530 177.920 177.300 0.150 0.000 1.147 283 P CA 0.674 63.909 63.100 0.225 0.000 0.790 283 P CB 0.307 32.092 31.700 0.141 0.000 0.780 284 N N -0.679 118.053 118.700 0.052 0.000 2.353 284 N HA 0.075 4.825 4.740 0.016 0.000 0.185 284 N C 0.633 176.081 175.510 -0.103 0.000 1.098 284 N CA 0.145 53.191 53.050 -0.007 0.000 0.872 284 N CB -0.026 38.462 38.487 0.002 0.000 0.970 284 N HN 0.017 nan 8.380 nan 0.000 0.467 285 A N 1.365 124.047 122.820 -0.230 0.000 3.048 285 A HA 0.249 4.578 4.320 0.016 0.000 0.264 285 A C 0.380 177.542 177.584 -0.703 0.000 1.796 285 A CA -0.228 51.549 52.037 -0.433 0.000 1.445 285 A CB -1.225 17.453 19.000 -0.537 0.000 1.074 285 A HN 0.163 nan 8.150 nan 0.000 0.621 286 I N 2.495 122.853 120.570 -0.352 0.000 2.224 286 I HA 0.145 4.324 4.170 0.016 0.000 0.293 286 I C 1.365 177.368 176.117 -0.190 0.000 1.155 286 I CA -0.287 60.856 61.300 -0.261 0.000 1.297 286 I CB 0.358 38.300 38.000 -0.096 0.000 1.487 286 I HN 0.562 nan 8.210 nan 0.000 0.564 287 G N 4.280 112.966 108.800 -0.190 0.000 2.562 287 G HA2 -0.008 3.962 3.960 0.016 0.000 0.233 287 G HA3 -0.008 3.962 3.960 0.016 0.000 0.233 287 G C -0.377 174.582 174.900 0.099 0.000 1.266 287 G CA -0.176 44.930 45.100 0.009 0.000 0.852 287 G HN 0.629 nan 8.290 nan 0.000 0.581 288 Q N -0.090 119.827 119.800 0.195 0.000 2.331 288 Q HA 0.501 4.850 4.340 0.016 0.000 0.267 288 Q C -1.202 174.978 176.000 0.300 0.000 1.006 288 Q CA -0.526 55.433 55.803 0.259 0.000 0.818 288 Q CB 1.554 30.440 28.738 0.246 0.000 1.276 288 Q HN 0.420 nan 8.270 nan 0.000 0.450 289 T N 3.036 117.781 114.554 0.318 0.000 2.881 289 T HA 0.464 4.824 4.350 0.016 0.000 0.291 289 T C -1.172 173.657 174.700 0.215 0.000 0.990 289 T CA -0.400 61.807 62.100 0.179 0.000 0.976 289 T CB 1.354 70.305 68.868 0.137 0.000 0.970 289 T HN 0.378 nan 8.240 nan 0.000 0.438 290 V N 4.233 124.197 119.914 0.083 0.000 2.531 290 V HA 0.593 4.723 4.120 0.016 0.000 0.301 290 V C -1.056 175.005 176.094 -0.055 0.000 1.034 290 V CA -0.911 61.447 62.300 0.096 0.000 0.865 290 V CB 1.375 33.109 31.823 -0.148 0.000 0.995 290 V HN 0.799 nan 8.190 nan 0.000 0.424 291 F N 5.153 125.214 119.950 0.186 0.000 2.443 291 F HA 0.800 5.340 4.527 0.022 0.000 0.335 291 F C -0.289 175.605 175.800 0.156 0.000 1.104 291 F CA -0.682 57.398 58.000 0.133 0.000 1.013 291 F CB 1.740 40.781 39.000 0.069 0.000 1.136 291 F HN 0.206 nan 8.300 nan 0.000 0.470 292 L N 2.244 123.667 121.223 0.334 0.000 2.431 292 L HA 0.416 4.765 4.340 0.016 0.000 0.266 292 L C -0.259 176.800 176.870 0.316 0.000 0.978 292 L CA -1.005 54.044 54.840 0.350 0.000 0.822 292 L CB 1.790 44.039 42.059 0.318 0.000 1.310 292 L HN 0.598 nan 8.230 nan 0.000 0.409 293 N N -0.064 118.819 118.700 0.304 0.000 2.714 293 N HA -0.187 4.563 4.740 0.016 0.000 0.252 293 N C -0.779 174.922 175.510 0.318 0.000 1.014 293 N CA 1.085 54.315 53.050 0.301 0.000 0.735 293 N CB -0.852 37.797 38.487 0.269 0.000 0.924 293 N HN 0.698 nan 8.380 nan 0.000 0.540 294 T N -0.299 114.373 114.554 0.196 0.000 2.841 294 T HA 0.508 4.868 4.350 0.016 0.000 0.283 294 T C 0.292 174.750 174.700 -0.404 0.000 1.000 294 T CA -0.747 61.367 62.100 0.023 0.000 0.977 294 T CB 1.372 70.334 68.868 0.157 0.000 0.979 294 T HN 0.264 nan 8.240 nan 0.000 0.446 295 S N 3.483 118.761 115.700 -0.705 0.000 2.584 295 S HA 0.711 5.191 4.470 0.016 0.000 0.273 295 S C -0.324 173.993 174.600 -0.472 0.000 1.311 295 S CA -0.818 56.776 58.200 -1.010 0.000 1.034 295 S CB 0.327 62.981 63.200 -0.910 0.000 0.939 295 S HN 0.651 nan 8.310 nan 0.000 0.513 296 M N 2.388 121.745 119.600 -0.405 0.000 2.267 296 M HA 0.356 4.845 4.480 0.016 0.000 0.289 296 M C -0.917 175.270 176.300 -0.187 0.000 1.043 296 M CA -0.666 54.453 55.300 -0.303 0.000 0.928 296 M CB 2.060 34.418 32.600 -0.403 0.000 1.613 296 M HN 0.720 nan 8.290 nan 0.000 0.450 297 D N 0.871 121.240 120.400 -0.051 0.000 2.398 297 D HA 0.114 4.764 4.640 0.016 0.000 0.247 297 D C 0.716 177.042 176.300 0.044 0.000 1.227 297 D CA 0.220 54.252 54.000 0.054 0.000 0.980 297 D CB 0.851 41.738 40.800 0.145 0.000 1.106 297 D HN 0.599 nan 8.370 nan 0.000 0.493 298 N N -0.479 118.271 118.700 0.082 0.000 2.585 298 N HA -0.176 4.573 4.740 0.016 0.000 0.188 298 N C 1.402 176.955 175.510 0.072 0.000 1.102 298 N CA 0.767 53.842 53.050 0.043 0.000 0.920 298 N CB -0.184 38.331 38.487 0.046 0.000 0.963 298 N HN 0.412 nan 8.380 nan 0.000 0.447 299 H N -1.223 117.829 119.070 -0.029 0.000 2.495 299 H HA 0.016 4.582 4.556 0.015 0.000 0.287 299 H C 0.276 175.618 175.328 0.023 0.000 1.033 299 H CA 0.141 56.208 56.048 0.031 0.000 1.307 299 H CB -0.291 29.492 29.762 0.036 0.000 1.401 299 H HN 0.053 nan 8.280 nan 0.000 0.555 300 I N 3.021 123.246 120.570 -0.576 0.000 2.556 300 I HA -0.105 4.075 4.170 0.016 0.000 0.284 300 I C 0.942 176.885 176.117 -0.290 0.000 1.114 300 I CA -0.221 60.741 61.300 -0.564 0.000 1.418 300 I CB 0.174 37.771 38.000 -0.672 0.000 1.394 300 I HN 0.293 nan 8.210 nan 0.000 0.552 301 Y N 3.927 124.107 120.300 -0.201 0.000 2.442 301 Y HA 0.618 5.178 4.550 0.017 0.000 0.250 301 Y C 0.867 176.678 175.900 -0.148 0.000 1.113 301 Y CA -0.117 57.901 58.100 -0.136 0.000 1.273 301 Y CB -0.093 38.319 38.460 -0.080 0.000 1.138 301 Y HN 0.672 nan 8.280 nan 0.000 0.522 302 G N -0.556 108.013 108.800 -0.384 0.000 2.270 302 G HA2 -0.062 3.907 3.960 0.016 0.000 0.268 302 G HA3 -0.062 3.907 3.960 0.016 0.000 0.268 302 G C -1.454 173.184 174.900 -0.437 0.000 1.312 302 G CA -0.967 43.937 45.100 -0.326 0.000 1.050 302 G HN 0.213 nan 8.290 nan 0.000 0.474 303 W N 0.362 121.682 121.300 0.033 0.000 2.298 303 W HA 0.700 5.370 4.660 0.016 0.000 0.358 303 W C 0.218 176.889 176.519 0.254 0.000 1.241 303 W CA 0.208 57.596 57.345 0.072 0.000 1.385 303 W CB 1.006 30.573 29.460 0.177 0.000 1.225 303 W HN 0.601 nan 8.180 nan 0.000 0.654 304 D N -0.576 120.164 120.400 0.566 0.000 2.579 304 D HA 0.272 4.922 4.640 0.016 0.000 0.257 304 D C -0.918 175.636 176.300 0.425 0.000 1.176 304 D CA -0.686 53.606 54.000 0.488 0.000 0.914 304 D CB 1.870 43.016 40.800 0.578 0.000 1.431 304 D HN 0.381 nan 8.370 nan 0.000 0.454 305 K N -0.101 120.505 120.400 0.342 0.000 2.240 305 K HA 0.750 5.079 4.320 0.016 0.000 0.237 305 K C -0.461 176.394 176.600 0.426 0.000 1.027 305 K CA -0.815 55.699 56.287 0.378 0.000 0.937 305 K CB 1.921 34.614 32.500 0.322 0.000 1.171 305 K HN 0.402 nan 8.250 nan 0.000 0.479 306 M N 1.120 121.033 119.600 0.522 0.000 2.465 306 M HA 0.195 4.685 4.480 0.016 0.000 0.284 306 M C -1.639 174.772 176.300 0.185 0.000 1.212 306 M CA -0.397 55.123 55.300 0.366 0.000 0.910 306 M CB 2.597 35.363 32.600 0.277 0.000 1.725 306 M HN 0.981 nan 8.290 nan 0.000 0.477 307 S N 1.895 117.393 115.700 -0.336 0.000 2.593 307 S HA 1.017 5.497 4.470 0.016 0.000 0.297 307 S C -0.321 174.140 174.600 -0.231 0.000 1.112 307 S CA -0.215 57.522 58.200 -0.771 0.000 1.043 307 S CB 1.977 64.125 63.200 -1.753 0.000 1.054 307 S HN 0.962 nan 8.310 nan 0.000 0.516 308 G N 0.841 109.541 108.800 -0.167 0.000 2.870 308 G HA2 0.624 4.593 3.960 0.016 0.000 0.299 308 G HA3 0.624 4.593 3.960 0.016 0.000 0.299 308 G C -1.729 173.152 174.900 -0.032 0.000 1.324 308 G CA -0.871 44.263 45.100 0.056 0.000 0.808 308 G HN 0.572 nan 8.290 nan 0.000 0.535 309 K N 1.296 121.741 120.400 0.075 0.000 2.244 309 K HA 0.402 4.732 4.320 0.016 0.000 0.260 309 K C -0.654 176.013 176.600 0.111 0.000 0.951 309 K CA -0.560 55.753 56.287 0.043 0.000 0.826 309 K CB 1.995 34.533 32.500 0.064 0.000 1.108 309 K HN 0.782 nan 8.250 nan 0.000 0.433 310 D N 0.622 121.019 120.400 -0.005 0.000 2.478 310 D HA 0.043 4.692 4.640 0.016 0.000 0.274 310 D C 0.830 176.956 176.300 -0.291 0.000 1.234 310 D CA -0.362 53.589 54.000 -0.082 0.000 1.069 310 D CB 0.532 41.240 40.800 -0.153 0.000 1.113 310 D HN 0.409 nan 8.370 nan 0.000 0.571 311 K N -0.926 119.009 120.400 -0.774 0.000 2.442 311 K HA -0.092 4.238 4.320 0.016 0.000 0.198 311 K C 0.353 176.747 176.600 -0.342 0.000 1.044 311 K CA 0.888 56.588 56.287 -0.978 0.000 0.948 311 K CB -0.372 31.496 32.500 -1.053 0.000 0.762 311 K HN 0.199 nan 8.250 nan 0.000 0.472 312 N N 0.266 118.832 118.700 -0.223 0.000 2.236 312 N HA 0.057 4.806 4.740 0.016 0.000 0.196 312 N C 0.781 176.250 175.510 -0.068 0.000 1.114 312 N CA 0.825 53.805 53.050 -0.117 0.000 0.859 312 N CB 1.289 39.714 38.487 -0.103 0.000 0.982 312 N HN 0.508 nan 8.380 nan 0.000 0.493 313 G N 1.044 109.808 108.800 -0.059 0.000 2.157 313 G HA2 -0.262 3.707 3.960 0.016 0.000 0.248 313 G HA3 -0.262 3.707 3.960 0.016 0.000 0.248 313 G C -0.137 174.743 174.900 -0.034 0.000 0.979 313 G CA -0.189 44.898 45.100 -0.021 0.000 0.650 313 G HN 0.375 nan 8.290 nan 0.000 0.529 314 N N 0.413 119.078 118.700 -0.058 0.000 2.493 314 N HA 0.528 5.277 4.740 0.016 0.000 0.275 314 N C 0.336 175.792 175.510 -0.091 0.000 1.186 314 N CA 0.176 53.188 53.050 -0.064 0.000 0.978 314 N CB 0.599 39.045 38.487 -0.068 0.000 1.184 314 N HN 0.094 nan 8.380 nan 0.000 0.487 315 T N 1.357 115.852 114.554 -0.099 0.000 2.888 315 T HA 0.246 4.606 4.350 0.016 0.000 0.301 315 T C -0.078 174.479 174.700 -0.239 0.000 1.001 315 T CA 0.192 62.183 62.100 -0.181 0.000 1.147 315 T CB -0.064 68.718 68.868 -0.144 0.000 0.931 315 T HN 0.294 nan 8.240 nan 0.000 0.541 316 I N 2.426 122.756 120.570 -0.400 0.000 2.582 316 I HA 0.515 4.694 4.170 0.016 0.000 0.292 316 I C -1.636 174.026 176.117 -0.758 0.000 1.066 316 I CA -1.276 59.730 61.300 -0.490 0.000 1.053 316 I CB 1.669 39.352 38.000 -0.530 0.000 1.241 316 I HN 0.666 nan 8.210 nan 0.000 0.421 317 W N 6.571 127.589 121.300 -0.470 0.000 2.429 317 W HA 0.483 5.153 4.660 0.015 0.000 0.314 317 W C -1.068 175.137 176.519 -0.524 0.000 1.062 317 W CA -0.353 56.774 57.345 -0.363 0.000 1.211 317 W CB 1.284 30.651 29.460 -0.156 0.000 1.305 317 W HN 0.170 nan 8.180 nan 0.000 0.476 318 F N 3.948 123.967 119.950 0.114 0.000 2.404 318 F HA 0.325 4.865 4.527 0.021 0.000 0.354 318 F C 0.522 176.403 175.800 0.136 0.000 1.122 318 F CA -0.872 57.128 58.000 0.000 0.000 1.080 318 F CB 0.512 39.371 39.000 -0.235 0.000 1.131 318 F HN 0.209 nan 8.300 nan 0.000 0.471 319 N N 5.260 124.095 118.700 0.225 0.000 2.487 319 N HA 0.263 5.012 4.740 0.016 0.000 0.292 319 N C -1.816 173.737 175.510 0.070 0.000 1.108 319 N CA -1.684 51.460 53.050 0.157 0.000 0.956 319 N CB 1.459 39.996 38.487 0.083 0.000 1.176 319 N HN 0.214 nan 8.380 nan 0.000 0.484 320 P HA -0.176 nan 4.420 nan 0.000 0.217 320 P C 0.938 178.099 177.300 -0.232 0.000 1.150 320 P CA 1.450 64.563 63.100 0.022 0.000 0.832 320 P CB 0.300 32.235 31.700 0.392 0.000 0.787 321 E N 0.178 120.325 120.200 -0.088 0.000 2.409 321 E HA -0.167 4.192 4.350 0.016 0.000 0.198 321 E C 0.576 177.087 176.600 -0.148 0.000 1.024 321 E CA 1.024 57.356 56.400 -0.115 0.000 0.861 321 E CB -0.833 28.852 29.700 -0.025 0.000 0.788 321 E HN 0.258 nan 8.360 nan 0.000 0.521 322 D N 0.582 120.894 120.400 -0.147 0.000 2.349 322 D HA 0.132 4.782 4.640 0.016 0.000 0.214 322 D C 0.005 176.178 176.300 -0.213 0.000 1.063 322 D CA 0.120 54.052 54.000 -0.113 0.000 0.847 322 D CB 0.620 41.412 40.800 -0.014 0.000 0.933 322 D HN 0.012 nan 8.370 nan 0.000 0.513 323 S N -0.238 115.174 115.700 -0.480 0.000 2.747 323 S HA 0.432 4.911 4.470 0.016 0.000 0.300 323 S C 0.516 174.654 174.600 -0.769 0.000 1.121 323 S CA -0.786 56.967 58.200 -0.744 0.000 0.995 323 S CB 1.893 64.185 63.200 -1.513 0.000 1.113 323 S HN -0.047 nan 8.310 nan 0.000 0.547 324 R N 0.976 121.142 120.500 -0.557 0.000 4.071 324 R HA 0.241 4.591 4.340 0.016 0.000 0.220 324 R C -1.290 174.819 176.300 -0.317 0.000 1.614 324 R CA 0.009 55.956 56.100 -0.255 0.000 1.505 324 R CB -0.412 29.970 30.300 0.136 0.000 1.384 324 R HN 0.275 nan 8.270 nan 0.000 0.758 325 F N 1.723 121.009 119.950 -1.107 0.000 2.334 325 F HA 0.412 4.946 4.527 0.012 0.000 0.367 325 F C -0.043 174.961 175.800 -1.326 0.000 1.115 325 F CA -1.502 55.632 58.000 -1.443 0.000 1.116 325 F CB 0.205 37.812 39.000 -2.323 0.000 1.230 325 F HN 0.052 nan 8.300 nan 0.000 0.484 326 F N 0.611 120.621 119.950 0.101 0.000 2.613 326 F HA 0.598 5.132 4.527 0.012 0.000 0.314 326 F C -0.202 175.859 175.800 0.435 0.000 1.075 326 F CA -1.019 57.130 58.000 0.248 0.000 0.945 326 F CB 2.043 41.107 39.000 0.106 0.000 1.310 326 F HN 0.256 nan 8.300 nan 0.000 0.467 327 E N 0.138 120.689 120.200 0.585 0.000 2.343 327 E HA 0.423 4.782 4.350 0.016 0.000 0.270 327 E C -2.100 174.743 176.600 0.404 0.000 0.895 327 E CA -1.071 55.604 56.400 0.458 0.000 0.767 327 E CB 3.299 33.202 29.700 0.338 0.000 1.248 327 E HN 0.545 nan 8.360 nan 0.000 0.440 328 Y N 1.608 122.025 120.300 0.196 0.000 2.315 328 Y HA 0.212 4.773 4.550 0.018 0.000 0.324 328 Y C -0.933 175.058 175.900 0.152 0.000 1.062 328 Y CA -0.850 57.340 58.100 0.150 0.000 1.159 328 Y CB 0.705 39.236 38.460 0.118 0.000 1.145 328 Y HN 0.554 nan 8.280 nan 0.000 0.442 329 K N 2.805 123.033 120.400 -0.287 0.000 3.150 329 K HA -0.154 4.176 4.320 0.016 0.000 0.267 329 K C -0.274 176.354 176.600 0.047 0.000 1.028 329 K CA 1.006 57.163 56.287 -0.218 0.000 0.753 329 K CB -1.384 30.857 32.500 -0.432 0.000 1.288 329 K HN 0.621 nan 8.250 nan 0.000 0.473 330 S N 0.071 115.806 115.700 0.059 0.000 2.584 330 S HA 0.390 4.869 4.470 0.016 0.000 0.270 330 S C -0.098 174.570 174.600 0.113 0.000 1.346 330 S CA -0.267 57.955 58.200 0.035 0.000 1.018 330 S CB 0.276 63.431 63.200 -0.075 0.000 0.899 330 S HN 0.375 nan 8.310 nan 0.000 0.542 331 Y N -1.982 118.287 120.300 -0.051 0.000 2.655 331 Y HA 0.802 5.362 4.550 0.015 0.000 0.336 331 Y C -0.082 175.790 175.900 -0.048 0.000 1.154 331 Y CA -0.698 57.375 58.100 -0.044 0.000 1.055 331 Y CB 0.634 39.077 38.460 -0.029 0.000 1.295 331 Y HN 1.072 nan 8.280 nan 0.000 0.465 332 G N -0.386 108.461 108.800 0.078 0.000 2.612 332 G HA2 0.331 4.300 3.960 0.016 0.000 0.686 332 G HA3 0.331 4.300 3.960 0.016 0.000 0.686 332 G C 0.369 175.249 174.900 -0.033 0.000 1.274 332 G CA -0.177 44.912 45.100 -0.019 0.000 0.849 332 G HN 1.694 nan 8.290 nan 0.000 0.595 333 A N -0.418 122.385 122.820 -0.028 0.000 2.125 333 A HA 0.337 4.666 4.320 0.016 0.000 0.219 333 A C 2.546 180.093 177.584 -0.061 0.000 1.156 333 A CA 2.463 54.484 52.037 -0.026 0.000 0.671 333 A CB -0.475 18.520 19.000 -0.008 0.000 0.794 333 A HN 2.311 nan 8.150 nan 0.000 0.459 334 G N -1.052 107.680 108.800 -0.113 0.000 2.985 334 G HA2 0.399 4.368 3.960 0.016 0.000 0.209 334 G HA3 0.399 4.368 3.960 0.016 0.000 0.209 334 G C 0.701 175.476 174.900 -0.208 0.000 1.165 334 G CA 0.576 45.566 45.100 -0.183 0.000 0.776 334 G HN 0.745 nan 8.290 nan 0.000 0.541 335 A N 0.309 123.035 122.820 -0.156 0.000 2.386 335 A HA 0.671 5.000 4.320 0.016 0.000 0.246 335 A C 0.929 178.463 177.584 -0.085 0.000 1.089 335 A CA 0.255 52.213 52.037 -0.132 0.000 0.790 335 A CB 0.176 19.134 19.000 -0.070 0.000 1.042 335 A HN 0.984 nan 8.150 nan 0.000 0.497 336 A N 0.513 123.299 122.820 -0.056 0.000 2.522 336 A HA 0.417 4.746 4.320 0.016 0.000 0.256 336 A C 0.829 178.417 177.584 0.007 0.000 1.086 336 A CA 0.042 52.071 52.037 -0.013 0.000 0.763 336 A CB -0.107 18.913 19.000 0.033 0.000 1.024 336 A HN 1.053 nan 8.150 nan 0.000 0.502 337 V N 2.876 122.795 119.914 0.009 0.000 2.922 337 V HA -0.009 4.121 4.120 0.016 0.000 0.242 337 V C 1.668 177.780 176.094 0.029 0.000 1.094 337 V CA 1.563 63.873 62.300 0.017 0.000 1.106 337 V CB -0.337 31.493 31.823 0.011 0.000 0.799 337 V HN 1.007 nan 8.190 nan 0.000 0.474 338 S N 0.169 115.891 115.700 0.037 0.000 2.646 338 S HA 0.252 4.732 4.470 0.016 0.000 0.273 338 S C 0.738 175.377 174.600 0.065 0.000 1.168 338 S CA -0.374 57.855 58.200 0.049 0.000 1.013 338 S CB 0.915 64.146 63.200 0.053 0.000 1.098 338 S HN 0.165 nan 8.310 nan 0.000 0.544 339 K N 0.218 120.661 120.400 0.072 0.000 2.355 339 K HA 0.142 4.472 4.320 0.016 0.000 0.198 339 K C 0.546 177.210 176.600 0.107 0.000 1.039 339 K CA 0.652 56.991 56.287 0.086 0.000 1.075 339 K CB -0.584 31.959 32.500 0.073 0.000 0.870 339 K HN 0.847 nan 8.250 nan 0.000 0.540 340 D N 0.371 120.838 120.400 0.111 0.000 2.348 340 D HA -0.069 4.580 4.640 0.016 0.000 0.248 340 D C -0.011 176.409 176.300 0.201 0.000 1.142 340 D CA 0.170 54.250 54.000 0.134 0.000 0.904 340 D CB -0.069 40.806 40.800 0.123 0.000 0.901 340 D HN -0.122 nan 8.370 nan 0.000 0.523 341 R N 0.513 121.141 120.500 0.213 0.000 2.352 341 R HA 0.374 4.723 4.340 0.016 0.000 0.304 341 R C -0.605 175.861 176.300 0.277 0.000 1.104 341 R CA -0.853 55.436 56.100 0.315 0.000 0.991 341 R CB 0.932 31.391 30.300 0.264 0.000 1.140 341 R HN -0.040 nan 8.270 nan 0.000 0.540 342 R N 1.604 122.262 120.500 0.264 0.000 2.570 342 R HA 0.013 4.363 4.340 0.016 0.000 0.277 342 R C 0.040 176.587 176.300 0.410 0.000 1.039 342 R CA 0.417 56.705 56.100 0.313 0.000 1.065 342 R CB 0.457 30.964 30.300 0.345 0.000 0.964 342 R HN 0.267 nan 8.270 nan 0.000 0.428 343 Q N 2.484 122.488 119.800 0.341 0.000 2.309 343 Q HA 0.335 4.684 4.340 0.016 0.000 0.264 343 Q C -0.382 175.787 176.000 0.281 0.000 1.008 343 Q CA -0.687 55.303 55.803 0.311 0.000 0.853 343 Q CB 2.061 30.931 28.738 0.220 0.000 1.314 343 Q HN 0.457 nan 8.270 nan 0.000 0.448 344 L N 1.595 122.995 121.223 0.295 0.000 2.417 344 L HA 0.285 4.635 4.340 0.016 0.000 0.268 344 L C 1.115 178.130 176.870 0.242 0.000 1.158 344 L CA -0.375 54.562 54.840 0.162 0.000 0.819 344 L CB 0.580 42.683 42.059 0.074 0.000 1.112 344 L HN 0.703 nan 8.230 nan 0.000 0.458 345 T N -2.909 111.714 114.554 0.115 0.000 2.788 345 T HA 0.070 4.430 4.350 0.016 0.000 0.287 345 T C 0.756 175.512 174.700 0.094 0.000 1.007 345 T CA -0.802 61.379 62.100 0.136 0.000 1.005 345 T CB 0.955 69.864 68.868 0.068 0.000 1.012 345 T HN 0.507 nan 8.240 nan 0.000 0.530 346 D N 0.783 121.273 120.400 0.150 0.000 2.149 346 D HA -0.095 4.554 4.640 0.016 0.000 0.198 346 D C 2.343 178.611 176.300 -0.053 0.000 0.990 346 D CA 1.646 55.688 54.000 0.070 0.000 0.839 346 D CB -0.730 40.156 40.800 0.144 0.000 0.948 346 D HN 0.732 nan 8.370 nan 0.000 0.460 347 A N 0.968 123.783 122.820 -0.009 0.000 1.877 347 A HA -0.231 4.098 4.320 0.016 0.000 0.216 347 A C 2.170 179.733 177.584 -0.036 0.000 1.186 347 A CA 1.465 53.491 52.037 -0.018 0.000 0.620 347 A CB -0.659 18.340 19.000 -0.002 0.000 0.822 347 A HN 0.207 nan 8.150 nan 0.000 0.443 348 Q N -0.656 119.123 119.800 -0.035 0.000 2.124 348 Q HA -0.062 4.287 4.340 0.016 0.000 0.202 348 Q C 2.348 178.376 176.000 0.047 0.000 0.977 348 Q CA 1.277 57.077 55.803 -0.006 0.000 0.850 348 Q CB -0.390 28.332 28.738 -0.027 0.000 0.901 348 Q HN 0.684 nan 8.270 nan 0.000 0.429 349 A N 1.062 123.792 122.820 -0.149 0.000 1.972 349 A HA -0.091 4.239 4.320 0.016 0.000 0.219 349 A C 2.247 179.789 177.584 -0.071 0.000 1.169 349 A CA 1.429 53.293 52.037 -0.289 0.000 0.635 349 A CB -0.636 17.608 19.000 -1.260 0.000 0.810 349 A HN 0.389 nan 8.150 nan 0.000 0.446 350 A N -0.486 122.289 122.820 -0.075 0.000 2.121 350 A HA -0.062 4.267 4.320 0.016 0.000 0.218 350 A C 1.689 179.264 177.584 -0.015 0.000 1.154 350 A CA 1.345 53.364 52.037 -0.031 0.000 0.679 350 A CB -0.268 18.714 19.000 -0.031 0.000 0.795 350 A HN 0.422 nan 8.150 nan 0.000 0.458 351 E N -1.077 119.114 120.200 -0.016 0.000 2.427 351 E HA -0.070 4.290 4.350 0.016 0.000 0.196 351 E C -0.175 176.289 176.600 -0.227 0.000 1.028 351 E CA 0.607 56.938 56.400 -0.116 0.000 0.864 351 E CB -0.207 29.372 29.700 -0.203 0.000 0.813 351 E HN 0.833 nan 8.360 nan 0.000 0.514 352 Y N 0.891 121.213 120.300 0.036 0.000 2.756 352 Y HA 0.081 4.644 4.550 0.021 0.000 0.300 352 Y C 0.839 176.706 175.900 -0.054 0.000 1.113 352 Y CA -0.469 57.642 58.100 0.017 0.000 1.291 352 Y CB -0.125 38.379 38.460 0.074 0.000 1.175 352 Y HN -0.166 nan 8.280 nan 0.000 0.534 353 T N -3.573 110.972 114.554 -0.015 0.000 2.860 353 T HA -0.012 4.347 4.350 0.016 0.000 0.299 353 T C 1.332 175.948 174.700 -0.139 0.000 1.045 353 T CA -0.522 61.549 62.100 -0.048 0.000 1.071 353 T CB 1.361 70.193 68.868 -0.061 0.000 0.985 353 T HN 0.488 nan 8.240 nan 0.000 0.537 354 Q N 0.597 120.304 119.800 -0.155 0.000 2.135 354 Q HA -0.166 4.184 4.340 0.016 0.000 0.204 354 Q C 2.359 178.175 176.000 -0.308 0.000 0.981 354 Q CA 1.873 57.505 55.803 -0.284 0.000 0.856 354 Q CB -0.467 28.052 28.738 -0.365 0.000 0.902 354 Q HN 0.833 nan 8.270 nan 0.000 0.425 355 S N -0.116 115.447 115.700 -0.230 0.000 2.356 355 S HA -0.153 4.326 4.470 0.016 0.000 0.223 355 S C 1.775 176.268 174.600 -0.179 0.000 1.032 355 S CA 1.397 59.481 58.200 -0.192 0.000 1.005 355 S CB -0.055 63.064 63.200 -0.134 0.000 0.867 355 S HN 0.374 nan 8.310 nan 0.000 0.449 356 K N 0.362 120.648 120.400 -0.191 0.000 2.062 356 K HA 0.009 4.338 4.320 0.016 0.000 0.205 356 K C 2.141 178.496 176.600 -0.408 0.000 1.051 356 K CA 1.339 57.510 56.287 -0.193 0.000 0.941 356 K CB -0.524 31.893 32.500 -0.138 0.000 0.719 356 K HN 0.302 nan 8.250 nan 0.000 0.440 357 V N 2.018 121.538 119.914 -0.658 0.000 2.358 357 V HA -0.187 3.943 4.120 0.016 0.000 0.246 357 V C 2.126 178.014 176.094 -0.342 0.000 1.047 357 V CA 1.524 63.291 62.300 -0.889 0.000 1.035 357 V CB -0.357 31.104 31.823 -0.602 0.000 0.658 357 V HN 0.259 nan 8.190 nan 0.000 0.452 358 L N -0.787 120.295 121.223 -0.235 0.000 2.529 358 L HA 0.359 4.708 4.340 0.016 0.000 0.223 358 L C 1.719 178.597 176.870 0.013 0.000 1.113 358 L CA 0.631 55.430 54.840 -0.068 0.000 0.861 358 L CB -0.806 41.119 42.059 -0.223 0.000 1.012 358 L HN 0.523 nan 8.230 nan 0.000 0.461 359 G N 2.445 111.217 108.800 -0.046 0.000 2.591 359 G HA2 -0.463 3.506 3.960 0.016 0.000 0.298 359 G HA3 -0.463 3.506 3.960 0.016 0.000 0.298 359 G C 0.470 175.375 174.900 0.010 0.000 1.195 359 G CA 0.683 45.783 45.100 -0.000 0.000 0.989 359 G HN 0.556 nan 8.290 nan 0.000 0.551 360 D N -0.353 120.075 120.400 0.047 0.000 2.378 360 D HA 0.154 4.804 4.640 0.016 0.000 0.227 360 D C 0.709 177.078 176.300 0.116 0.000 1.012 360 D CA 0.812 54.842 54.000 0.051 0.000 0.905 360 D CB -0.058 40.766 40.800 0.039 0.000 0.895 360 D HN 0.491 nan 8.370 nan 0.000 0.532 361 W N 1.461 122.701 121.300 -0.100 0.000 2.349 361 W HA 0.516 5.184 4.660 0.013 0.000 0.309 361 W C -0.998 175.418 176.519 -0.173 0.000 1.083 361 W CA -1.152 56.122 57.345 -0.119 0.000 1.224 361 W CB 1.282 30.674 29.460 -0.114 0.000 1.256 361 W HN -0.319 nan 8.180 nan 0.000 0.461 362 T N 8.991 123.340 114.554 -0.342 0.000 2.874 362 T HA 0.272 4.631 4.350 0.016 0.000 0.321 362 T C -2.481 171.737 174.700 -0.803 0.000 1.075 362 T CA -1.243 60.512 62.100 -0.575 0.000 0.966 362 T CB 0.837 69.538 68.868 -0.279 0.000 1.001 362 T HN 0.120 nan 8.240 nan 0.000 0.476 363 P HA 0.187 nan 4.420 nan 0.000 0.263 363 P C -0.172 176.785 177.300 -0.570 0.000 1.195 363 P CA 0.043 62.413 63.100 -1.217 0.000 0.762 363 P CB 0.299 30.878 31.700 -1.870 0.000 0.799 364 T N 0.878 115.377 114.554 -0.092 0.000 2.900 364 T HA 0.606 4.966 4.350 0.016 0.000 0.303 364 T C -0.554 174.285 174.700 0.232 0.000 1.142 364 T CA -0.972 61.190 62.100 0.104 0.000 1.007 364 T CB 0.720 69.592 68.868 0.006 0.000 1.156 364 T HN 0.034 nan 8.240 nan 0.000 0.490 365 L N 2.134 123.444 121.223 0.146 0.000 2.379 365 L HA 0.532 4.882 4.340 0.016 0.000 0.269 365 L C -1.591 175.203 176.870 -0.126 0.000 1.084 365 L CA -2.015 52.816 54.840 -0.016 0.000 0.802 365 L CB 0.254 42.280 42.059 -0.055 0.000 1.175 365 L HN 0.600 nan 8.230 nan 0.000 0.448 366 P HA 0.000 nan 4.420 nan 0.000 0.216 366 P CA 0.000 62.922 63.100 -0.297 0.000 0.800 366 P CB 0.000 31.465 31.700 -0.391 0.000 0.726