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 1mgv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTDDLAFDQ RHILHPYTSM TSPLPVYPVV SAEGCELILS DGRRLVDGMS DATA SEQUENCE SWWAAIHGYN HPQLNAAMKS QIDAMSHVMF GGITHAPAIE LCRKLVAMTP DATA SEQUENCE QPLECVFLAD SGSVAVEVAM KMALQYWQAK GEARQRFLTF RNGYHGDTFG DATA SEQUENCE AMSVCDPDNS MHSLWKGYLP ENLFAPAPQS RMDGEWDERD MVGFARLMAA DATA SEQUENCE HRHEIAAVII EPIVQGAGGM RMYHPEWLKR IRKICDREGI LLIADEIATG DATA SEQUENCE FGRTGKLFAC EHAEIAPDIL CLGKALTGGT MTLSATLTTR EVAETISNGE DATA SEQUENCE AGCFMHGPTF MGNPLACAAA NASLAILESG DWQQQVADIE VQLREQLAPA DATA SEQUENCE RDAEMVADVR VLGAIGVVET THPVNMAALQ KFFVEQGVWI APFGKLIYLM DATA SEQUENCE PPYIILPQQL QRLTAAVNRA VQDETFFC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 T N -1.842 112.708 114.554 -0.007 0.000 2.724 2 T HA 0.078 4.428 4.350 0.000 0.000 0.324 2 T C 1.414 176.120 174.700 0.009 0.000 1.071 2 T CA 0.643 62.743 62.100 -0.001 0.000 1.061 2 T CB 0.665 69.532 68.868 -0.002 0.000 0.990 2 T HN 0.761 nan 8.240 nan 0.000 0.543 3 T N -1.879 112.682 114.554 0.011 0.000 2.867 3 T HA -0.128 4.223 4.350 0.000 0.000 0.268 3 T C 1.571 176.291 174.700 0.033 0.000 1.057 3 T CA 1.472 63.581 62.100 0.015 0.000 1.136 3 T CB -0.716 68.158 68.868 0.010 0.000 0.874 3 T HN 0.764 nan 8.240 nan 0.000 0.466 4 D N 1.483 121.905 120.400 0.037 0.000 2.178 4 D HA -0.118 4.522 4.640 0.000 0.000 0.201 4 D C 1.763 178.122 176.300 0.099 0.000 0.980 4 D CA 1.043 55.081 54.000 0.064 0.000 0.842 4 D CB -0.310 40.518 40.800 0.047 0.000 0.948 4 D HN 0.284 nan 8.370 nan 0.000 0.472 5 D N -0.304 120.133 120.400 0.063 0.000 2.097 5 D HA -0.100 4.540 4.640 0.000 0.000 0.195 5 D C 2.187 178.565 176.300 0.130 0.000 0.989 5 D CA 0.637 54.680 54.000 0.072 0.000 0.827 5 D CB -0.203 40.609 40.800 0.019 0.000 0.966 5 D HN 0.326 nan 8.370 nan 0.000 0.456 6 L N 0.513 121.785 121.223 0.081 0.000 2.156 6 L HA -0.047 4.293 4.340 0.000 0.000 0.208 6 L C 2.490 179.409 176.870 0.081 0.000 1.095 6 L CA 0.714 55.593 54.840 0.065 0.000 0.770 6 L CB -0.361 41.705 42.059 0.012 0.000 0.914 6 L HN -0.041 nan 8.230 nan 0.000 0.439 7 A N 0.082 122.957 122.820 0.093 0.000 1.902 7 A HA -0.261 4.060 4.320 0.000 0.000 0.217 7 A C 2.161 179.828 177.584 0.139 0.000 1.181 7 A CA 1.428 53.517 52.037 0.087 0.000 0.623 7 A CB -0.753 18.298 19.000 0.085 0.000 0.818 7 A HN 0.383 nan 8.150 nan 0.000 0.443 8 F N 0.975 120.977 119.950 0.088 0.000 2.186 8 F HA -0.145 4.382 4.527 0.000 0.000 0.299 8 F C 1.886 177.793 175.800 0.178 0.000 1.090 8 F CA 1.985 60.089 58.000 0.173 0.000 1.307 8 F CB -0.302 38.758 39.000 0.100 0.000 1.019 8 F HN 0.436 nan 8.300 nan 0.000 0.489 9 D N -0.536 120.060 120.400 0.327 0.000 2.097 9 D HA -0.279 4.361 4.640 0.000 0.000 0.195 9 D C 2.243 178.614 176.300 0.117 0.000 0.989 9 D CA 1.592 55.743 54.000 0.251 0.000 0.827 9 D CB -0.362 40.574 40.800 0.227 0.000 0.966 9 D HN 0.476 nan 8.370 nan 0.000 0.456 10 Q N -0.395 119.434 119.800 0.047 0.000 2.084 10 Q HA -0.170 4.171 4.340 0.000 0.000 0.202 10 Q C 2.254 178.206 176.000 -0.080 0.000 0.978 10 Q CA 1.053 56.847 55.803 -0.014 0.000 0.844 10 Q CB 0.081 28.798 28.738 -0.035 0.000 0.898 10 Q HN 0.195 nan 8.270 nan 0.000 0.426 11 R N -1.319 119.075 120.500 -0.176 0.000 2.161 11 R HA -0.017 4.323 4.340 0.000 0.000 0.213 11 R C 1.351 177.295 176.300 -0.592 0.000 1.055 11 R CA 0.890 56.754 56.100 -0.395 0.000 0.996 11 R CB 0.277 30.259 30.300 -0.530 0.000 0.901 11 R HN 0.479 nan 8.270 nan 0.000 0.456 12 H N -1.541 117.332 119.070 -0.328 0.000 3.255 12 H HA 0.274 4.830 4.556 0.000 0.000 0.256 12 H C 0.221 175.467 175.328 -0.137 0.000 1.049 12 H CA 0.021 55.861 56.048 -0.347 0.000 1.202 12 H CB 1.230 30.490 29.762 -0.837 0.000 1.497 12 H HN -0.039 nan 8.280 nan 0.000 0.503 13 I N 2.768 123.375 120.570 0.062 0.000 2.307 13 I HA 0.099 4.269 4.170 0.000 0.000 0.289 13 I C -0.555 175.618 176.117 0.093 0.000 1.021 13 I CA -0.774 60.578 61.300 0.086 0.000 1.224 13 I CB 1.469 39.548 38.000 0.132 0.000 1.376 13 I HN -0.199 nan 8.210 nan 0.000 0.470 14 L N 7.400 128.638 121.223 0.024 0.000 2.410 14 L HA 0.188 4.529 4.340 0.000 0.000 0.273 14 L C 0.545 177.397 176.870 -0.031 0.000 1.152 14 L CA 0.599 55.463 54.840 0.039 0.000 0.855 14 L CB -0.225 41.836 42.059 0.004 0.000 1.129 14 L HN 0.480 nan 8.230 nan 0.000 0.463 15 H N 2.538 121.641 119.070 0.054 0.000 2.630 15 H HA 0.427 4.983 4.556 0.001 0.000 0.343 15 H C -2.038 173.348 175.328 0.097 0.000 1.232 15 H CA -1.852 54.254 56.048 0.096 0.000 1.294 15 H CB 1.121 30.955 29.762 0.121 0.000 1.746 15 H HN 0.374 nan 8.280 nan 0.000 0.593 16 P HA -0.013 nan 4.420 nan 0.000 0.268 16 P C -0.814 176.668 177.300 0.304 0.000 1.204 16 P CA 0.210 63.441 63.100 0.218 0.000 0.768 16 P CB -0.173 31.841 31.700 0.522 0.000 0.842 17 Y N 0.099 120.456 120.300 0.095 0.000 2.973 17 Y HA -0.241 4.310 4.550 0.001 0.000 0.210 17 Y C 0.544 176.500 175.900 0.094 0.000 1.191 17 Y CA 0.569 58.713 58.100 0.073 0.000 0.991 17 Y CB -2.549 35.926 38.460 0.025 0.000 1.231 17 Y HN 0.352 nan 8.280 nan 0.000 0.504 18 T N -3.801 110.859 114.554 0.178 0.000 2.883 18 T HA 0.607 4.958 4.350 0.000 0.000 0.301 18 T C -0.367 174.391 174.700 0.096 0.000 1.158 18 T CA -0.652 61.536 62.100 0.147 0.000 1.007 18 T CB 1.923 70.884 68.868 0.155 0.000 1.186 18 T HN 0.263 nan 8.240 nan 0.000 0.499 19 S N 0.771 116.516 115.700 0.075 0.000 2.545 19 S HA 0.295 4.765 4.470 0.000 0.000 0.275 19 S C 1.035 175.655 174.600 0.034 0.000 1.299 19 S CA -0.805 57.423 58.200 0.047 0.000 1.048 19 S CB 0.139 63.361 63.200 0.037 0.000 0.938 19 S HN 0.651 nan 8.310 nan 0.000 0.496 20 M N 3.685 123.296 119.600 0.019 0.000 2.558 20 M HA 0.032 4.512 4.480 0.000 0.000 0.255 20 M C 1.852 178.140 176.300 -0.020 0.000 1.113 20 M CA 0.846 56.144 55.300 -0.002 0.000 1.097 20 M CB -1.399 31.194 32.600 -0.013 0.000 1.426 20 M HN 0.908 nan 8.290 nan 0.000 0.488 21 T N -4.027 110.521 114.554 -0.010 0.000 3.033 21 T HA 0.124 4.474 4.350 0.000 0.000 0.248 21 T C 1.214 175.907 174.700 -0.012 0.000 1.040 21 T CA 0.283 62.373 62.100 -0.016 0.000 1.133 21 T CB -0.004 68.858 68.868 -0.010 0.000 0.895 21 T HN 0.124 nan 8.240 nan 0.000 0.465 22 S N 2.831 118.530 115.700 -0.000 0.000 2.384 22 S HA 0.405 4.875 4.470 0.000 0.000 0.227 22 S C -2.653 171.951 174.600 0.007 0.000 1.257 22 S CA -1.001 57.201 58.200 0.003 0.000 1.249 22 S CB 0.245 63.452 63.200 0.010 0.000 1.018 22 S HN 0.385 nan 8.310 nan 0.000 0.478 23 P HA 0.117 nan 4.420 nan 0.000 0.266 23 P C -0.428 176.865 177.300 -0.011 0.000 1.195 23 P CA -0.384 62.713 63.100 -0.004 0.000 0.768 23 P CB 0.290 31.978 31.700 -0.021 0.000 0.838 24 L N 1.985 123.205 121.223 -0.006 0.000 2.344 24 L HA 0.705 5.046 4.340 0.000 0.000 0.272 24 L C -2.507 174.333 176.870 -0.050 0.000 1.035 24 L CA -3.031 51.805 54.840 -0.007 0.000 0.807 24 L CB -1.261 40.816 42.059 0.029 0.000 1.237 24 L HN 0.176 nan 8.230 nan 0.000 0.442 25 P HA 0.222 nan 4.420 nan 0.000 0.264 25 P C -0.341 176.829 177.300 -0.216 0.000 1.183 25 P CA -0.012 62.978 63.100 -0.183 0.000 0.763 25 P CB 0.578 32.155 31.700 -0.205 0.000 0.807 26 V N 1.186 120.905 119.914 -0.325 0.000 2.919 26 V HA 0.597 4.717 4.120 0.000 0.000 0.316 26 V C -1.205 174.616 176.094 -0.455 0.000 1.077 26 V CA -0.959 61.187 62.300 -0.257 0.000 0.977 26 V CB 1.664 33.321 31.823 -0.276 0.000 1.039 26 V HN 0.291 nan 8.190 nan 0.000 0.441 27 Y N 2.091 122.357 120.300 -0.056 0.000 2.352 27 Y HA 0.697 5.247 4.550 0.000 0.000 0.339 27 Y C -2.216 173.597 175.900 -0.145 0.000 0.992 27 Y CA -2.380 55.665 58.100 -0.091 0.000 1.100 27 Y CB 1.761 40.167 38.460 -0.091 0.000 1.192 27 Y HN 0.549 nan 8.280 nan 0.000 0.458 28 P HA 0.211 nan 4.420 nan 0.000 0.286 28 P C -0.928 176.332 177.300 -0.068 0.000 1.321 28 P CA -0.209 62.870 63.100 -0.035 0.000 0.790 28 P CB 0.955 32.640 31.700 -0.025 0.000 0.897 29 V N 4.630 124.475 119.914 -0.115 0.000 2.394 29 V HA 0.098 4.218 4.120 0.000 0.000 0.282 29 V C 1.632 177.654 176.094 -0.119 0.000 1.031 29 V CA -0.301 61.903 62.300 -0.161 0.000 0.881 29 V CB 1.579 33.247 31.823 -0.260 0.000 0.982 29 V HN 0.457 nan 8.190 nan 0.000 0.451 30 V N 1.910 121.761 119.914 -0.106 0.000 2.949 30 V HA 0.322 4.443 4.120 0.000 0.000 0.245 30 V C 0.685 176.727 176.094 -0.087 0.000 1.086 30 V CA 1.070 63.322 62.300 -0.080 0.000 1.097 30 V CB 0.154 31.940 31.823 -0.061 0.000 0.762 30 V HN 0.880 nan 8.190 nan 0.000 0.470 31 S N -1.049 114.583 115.700 -0.113 0.000 2.661 31 S HA 0.883 5.354 4.470 0.000 0.000 0.268 31 S C -0.820 173.681 174.600 -0.165 0.000 1.162 31 S CA -0.197 57.938 58.200 -0.109 0.000 0.817 31 S CB 1.456 64.614 63.200 -0.071 0.000 1.141 31 S HN 1.766 nan 8.310 nan 0.000 0.477 32 A N 0.497 123.228 122.820 -0.149 0.000 2.549 32 A HA 0.871 5.192 4.320 0.000 0.000 0.297 32 A C -1.351 176.206 177.584 -0.046 0.000 1.061 32 A CA -0.670 51.238 52.037 -0.216 0.000 0.690 32 A CB 1.484 20.168 19.000 -0.526 0.000 1.287 32 A HN 1.167 nan 8.150 nan 0.000 0.402 33 E N 1.193 121.388 120.200 -0.008 0.000 2.352 33 E HA 0.587 4.937 4.350 0.000 0.000 0.280 33 E C 0.412 177.071 176.600 0.099 0.000 0.930 33 E CA -0.643 55.795 56.400 0.064 0.000 0.765 33 E CB 1.239 30.949 29.700 0.017 0.000 1.219 33 E HN 2.217 nan 8.360 nan 0.000 0.434 34 G N 1.496 110.372 108.800 0.125 0.000 2.596 34 G HA2 -0.381 3.579 3.960 0.000 0.000 0.304 34 G HA3 -0.381 3.579 3.960 0.000 0.000 0.304 34 G C 0.431 175.447 174.900 0.193 0.000 1.189 34 G CA 0.331 45.502 45.100 0.118 0.000 0.986 34 G HN 0.794 nan 8.290 nan 0.000 0.548 35 C N 1.878 121.267 119.300 0.148 0.000 2.647 35 C HA 0.601 5.061 4.460 0.000 0.000 0.296 35 C C 0.503 175.569 174.990 0.127 0.000 1.403 35 C CA -0.255 58.870 59.018 0.179 0.000 1.781 35 C CB -1.360 26.443 27.740 0.104 0.000 2.464 35 C HN 0.455 nan 8.230 nan 0.000 0.559 36 E N 0.517 120.759 120.200 0.070 0.000 2.238 36 E HA 0.575 4.925 4.350 0.000 0.000 0.267 36 E C -1.031 175.461 176.600 -0.180 0.000 0.887 36 E CA -0.382 55.992 56.400 -0.042 0.000 0.769 36 E CB 1.833 31.512 29.700 -0.035 0.000 1.187 36 E HN 0.315 nan 8.360 nan 0.000 0.416 37 L N 3.528 124.612 121.223 -0.231 0.000 2.317 37 L HA 0.546 4.886 4.340 0.000 0.000 0.281 37 L C -0.343 176.395 176.870 -0.220 0.000 1.024 37 L CA -0.752 53.890 54.840 -0.331 0.000 0.810 37 L CB 1.061 42.863 42.059 -0.428 0.000 1.240 37 L HN 0.401 nan 8.230 nan 0.000 0.427 38 I N 3.968 124.416 120.570 -0.204 0.000 2.355 38 I HA 0.327 4.497 4.170 0.000 0.000 0.288 38 I C 0.030 176.066 176.117 -0.135 0.000 0.999 38 I CA -0.499 60.717 61.300 -0.139 0.000 1.163 38 I CB 1.518 39.454 38.000 -0.108 0.000 1.316 38 I HN 0.413 nan 8.210 nan 0.000 0.454 39 L N 3.812 124.970 121.223 -0.108 0.000 2.475 39 L HA 0.237 4.577 4.340 0.000 0.000 0.253 39 L C 1.666 178.503 176.870 -0.054 0.000 1.198 39 L CA -0.091 54.702 54.840 -0.079 0.000 0.814 39 L CB 0.608 42.641 42.059 -0.043 0.000 1.134 39 L HN 0.588 nan 8.230 nan 0.000 0.478 40 S N 0.132 115.810 115.700 -0.038 0.000 2.419 40 S HA -0.152 4.318 4.470 0.000 0.000 0.233 40 S C 1.127 175.715 174.600 -0.021 0.000 1.016 40 S CA 1.545 59.728 58.200 -0.029 0.000 0.974 40 S CB -0.324 62.864 63.200 -0.021 0.000 0.786 40 S HN 0.867 nan 8.310 nan 0.000 0.492 41 D N -0.865 119.527 120.400 -0.013 0.000 2.340 41 D HA 0.249 4.889 4.640 0.000 0.000 0.220 41 D C 1.212 177.503 176.300 -0.016 0.000 1.039 41 D CA 0.816 54.810 54.000 -0.009 0.000 0.866 41 D CB -0.414 40.387 40.800 0.002 0.000 0.913 41 D HN 0.374 nan 8.370 nan 0.000 0.523 42 G N 0.193 108.978 108.800 -0.025 0.000 2.234 42 G HA2 -0.318 3.642 3.960 0.000 0.000 0.235 42 G HA3 -0.318 3.642 3.960 0.000 0.000 0.235 42 G C 0.403 175.282 174.900 -0.034 0.000 0.997 42 G CA -0.197 44.886 45.100 -0.029 0.000 0.623 42 G HN 0.440 nan 8.290 nan 0.000 0.514 43 R N 1.032 121.512 120.500 -0.032 0.000 2.585 43 R HA 0.442 4.783 4.340 0.000 0.000 0.275 43 R C 0.614 176.881 176.300 -0.055 0.000 1.018 43 R CA 0.365 56.442 56.100 -0.038 0.000 1.072 43 R CB 0.280 30.562 30.300 -0.031 0.000 0.953 43 R HN 0.384 nan 8.270 nan 0.000 0.419 44 R N 3.147 123.615 120.500 -0.054 0.000 2.460 44 R HA 0.445 4.785 4.340 0.000 0.000 0.303 44 R C -0.656 175.605 176.300 -0.065 0.000 0.968 44 R CA -0.672 55.389 56.100 -0.064 0.000 0.889 44 R CB 1.198 31.467 30.300 -0.051 0.000 1.123 44 R HN 0.334 nan 8.270 nan 0.000 0.455 45 L N 2.456 123.633 121.223 -0.076 0.000 2.362 45 L HA 0.449 4.790 4.340 0.000 0.000 0.275 45 L C -0.354 176.492 176.870 -0.040 0.000 0.998 45 L CA -1.303 53.505 54.840 -0.053 0.000 0.820 45 L CB 2.171 44.208 42.059 -0.036 0.000 1.270 45 L HN 0.292 nan 8.230 nan 0.000 0.415 46 V N 1.429 121.326 119.914 -0.027 0.000 2.508 46 V HA 0.016 4.136 4.120 0.000 0.000 0.281 46 V C -0.055 176.046 176.094 0.011 0.000 1.041 46 V CA 0.028 62.321 62.300 -0.013 0.000 1.016 46 V CB 1.321 33.127 31.823 -0.027 0.000 0.984 46 V HN 0.663 nan 8.190 nan 0.000 0.478 47 D N 4.053 124.482 120.400 0.049 0.000 2.347 47 D HA 0.348 4.988 4.640 0.000 0.000 0.235 47 D C 0.960 177.288 176.300 0.047 0.000 1.149 47 D CA 0.080 54.142 54.000 0.104 0.000 0.850 47 D CB 1.458 42.373 40.800 0.192 0.000 1.061 47 D HN 0.576 nan 8.370 nan 0.000 0.487 48 G N 3.140 111.919 108.800 -0.035 0.000 3.042 48 G HA2 -0.027 3.933 3.960 0.000 0.000 0.212 48 G HA3 -0.027 3.933 3.960 0.000 0.000 0.212 48 G C 0.928 175.744 174.900 -0.139 0.000 1.166 48 G CA 0.025 45.052 45.100 -0.122 0.000 0.767 48 G HN 0.435 nan 8.290 nan 0.000 0.546 49 M N -0.302 119.260 119.600 -0.063 0.000 2.379 49 M HA 0.259 4.739 4.480 0.000 0.000 0.265 49 M C 1.315 177.619 176.300 0.008 0.000 1.095 49 M CA -0.060 55.193 55.300 -0.078 0.000 1.075 49 M CB -0.204 32.342 32.600 -0.090 0.000 1.443 49 M HN 0.085 nan 8.290 nan 0.000 0.519 50 S N 1.458 117.188 115.700 0.050 0.000 3.641 50 S HA -0.143 4.328 4.470 0.000 0.000 0.346 50 S C 0.417 175.076 174.600 0.099 0.000 1.074 50 S CA 0.672 58.883 58.200 0.019 0.000 1.026 50 S CB -1.831 61.331 63.200 -0.063 0.000 0.908 50 S HN 0.567 nan 8.310 nan 0.000 0.479 51 S N -0.391 115.413 115.700 0.173 0.000 3.447 51 S HA -0.208 4.262 4.470 0.000 0.000 0.371 51 S C 0.131 174.906 174.600 0.291 0.000 0.951 51 S CA 1.006 59.298 58.200 0.153 0.000 1.269 51 S CB -1.433 61.895 63.200 0.214 0.000 0.919 51 S HN 0.928 nan 8.310 nan 0.000 0.516 52 W N -1.066 120.356 121.300 0.203 0.000 5.299 52 W HA -0.223 4.437 4.660 0.000 0.000 0.428 52 W C 0.436 177.205 176.519 0.417 0.000 1.705 52 W CA 0.725 58.239 57.345 0.282 0.000 0.910 52 W CB -2.668 26.976 29.460 0.307 0.000 2.924 52 W HN 0.887 nan 8.180 nan 0.000 1.236 53 W N -3.242 118.218 121.300 0.267 0.000 0.884 53 W HA -0.399 4.261 4.660 0.000 0.000 0.222 53 W C 1.882 178.414 176.519 0.022 0.000 0.932 53 W CA 2.916 60.349 57.345 0.148 0.000 0.354 53 W CB -2.238 27.320 29.460 0.163 0.000 1.928 53 W HN 0.355 nan 8.180 nan 0.000 1.288 54 A N 0.249 123.213 122.820 0.238 0.000 1.897 54 A HA 0.419 4.740 4.320 0.000 0.000 0.215 54 A C 1.681 179.180 177.584 -0.141 0.000 1.181 54 A CA 1.628 53.701 52.037 0.060 0.000 0.620 54 A CB -0.880 18.176 19.000 0.093 0.000 0.821 54 A HN 0.809 nan 8.150 nan 0.000 0.443 55 A N 0.789 123.491 122.820 -0.196 0.000 3.077 55 A HA 0.425 4.745 4.320 0.000 0.000 0.255 55 A C 1.217 178.507 177.584 -0.489 0.000 1.728 55 A CA 0.108 51.905 52.037 -0.401 0.000 1.383 55 A CB -1.352 17.261 19.000 -0.645 0.000 1.097 55 A HN 0.775 nan 8.150 nan 0.000 0.634 56 I N -2.898 117.291 120.570 -0.635 0.000 2.700 56 I HA -0.143 4.027 4.170 0.000 0.000 0.261 56 I C 0.933 176.579 176.117 -0.785 0.000 1.219 56 I CA 1.158 61.886 61.300 -0.955 0.000 1.463 56 I CB -0.409 36.814 38.000 -1.294 0.000 1.092 56 I HN 0.462 nan 8.210 nan 0.000 0.452 57 H N 1.570 120.460 119.070 -0.299 0.000 2.505 57 H HA 0.471 5.027 4.556 0.000 0.000 0.286 57 H C 1.366 176.639 175.328 -0.091 0.000 1.072 57 H CA 0.223 56.176 56.048 -0.158 0.000 1.141 57 H CB -0.194 29.391 29.762 -0.294 0.000 1.550 57 H HN 0.511 nan 8.280 nan 0.000 0.547 58 G N 0.787 109.473 108.800 -0.191 0.000 2.598 58 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 58 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 58 G C -1.017 173.648 174.900 -0.391 0.000 1.302 58 G CA -0.400 44.556 45.100 -0.240 0.000 0.903 58 G HN 0.329 nan 8.290 nan 0.000 0.575 59 Y N -0.192 120.143 120.300 0.057 0.000 2.549 59 Y HA 0.655 5.205 4.550 0.000 0.000 0.339 59 Y C 1.177 177.112 175.900 0.057 0.000 1.053 59 Y CA -0.318 57.807 58.100 0.042 0.000 1.105 59 Y CB 1.441 39.900 38.460 -0.002 0.000 1.258 59 Y HN 0.709 nan 8.280 nan 0.000 0.478 60 N N 1.466 120.288 118.700 0.203 0.000 2.714 60 N HA -0.270 4.470 4.740 0.000 0.000 0.252 60 N C -0.673 174.904 175.510 0.112 0.000 1.014 60 N CA 0.523 53.646 53.050 0.122 0.000 0.735 60 N CB -1.000 37.535 38.487 0.080 0.000 0.924 60 N HN 0.710 nan 8.380 nan 0.000 0.540 61 H N 0.934 120.027 119.070 0.037 0.000 2.848 61 H HA 0.071 4.627 4.556 0.000 0.000 0.317 61 H C -1.215 174.117 175.328 0.006 0.000 1.046 61 H CA -0.881 55.179 56.048 0.019 0.000 1.470 61 H CB 1.228 30.997 29.762 0.011 0.000 1.483 61 H HN 0.145 nan 8.280 nan 0.000 0.548 62 P HA -0.197 nan 4.420 nan 0.000 0.216 62 P C 1.441 178.785 177.300 0.073 0.000 1.153 62 P CA 1.153 64.234 63.100 -0.032 0.000 0.858 62 P CB 0.430 32.064 31.700 -0.110 0.000 0.789 63 Q N -0.499 119.427 119.800 0.210 0.000 2.016 63 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 63 Q C 2.503 178.573 176.000 0.118 0.000 0.978 63 Q CA 1.261 57.170 55.803 0.178 0.000 0.833 63 Q CB -0.645 28.219 28.738 0.209 0.000 0.895 63 Q HN 0.272 nan 8.270 nan 0.000 0.427 64 L N 0.995 122.302 121.223 0.140 0.000 2.013 64 L HA -0.278 4.063 4.340 0.000 0.000 0.212 64 L C 2.126 179.024 176.870 0.046 0.000 1.073 64 L CA 1.202 56.066 54.840 0.039 0.000 0.753 64 L CB -0.769 41.302 42.059 0.020 0.000 0.890 64 L HN 0.237 nan 8.230 nan 0.000 0.432 65 N N 0.364 119.105 118.700 0.069 0.000 2.018 65 N HA -0.193 4.547 4.740 0.000 0.000 0.196 65 N C 1.866 177.394 175.510 0.029 0.000 1.043 65 N CA 1.835 54.911 53.050 0.044 0.000 0.856 65 N CB -0.522 37.991 38.487 0.044 0.000 1.042 65 N HN 0.346 nan 8.380 nan 0.000 0.423 66 A N 0.512 123.351 122.820 0.031 0.000 1.933 66 A HA 0.010 4.330 4.320 0.000 0.000 0.218 66 A C 2.301 179.895 177.584 0.017 0.000 1.175 66 A CA 2.045 54.095 52.037 0.021 0.000 0.628 66 A CB -0.953 18.059 19.000 0.020 0.000 0.814 66 A HN 0.348 nan 8.150 nan 0.000 0.444 67 A N -0.628 122.203 122.820 0.018 0.000 1.902 67 A HA -0.099 4.221 4.320 0.000 0.000 0.217 67 A C 2.264 179.852 177.584 0.007 0.000 1.181 67 A CA 1.778 53.822 52.037 0.011 0.000 0.623 67 A CB -0.514 18.490 19.000 0.005 0.000 0.818 67 A HN 0.535 nan 8.150 nan 0.000 0.443 68 M N -0.653 118.952 119.600 0.008 0.000 2.067 68 M HA -0.162 4.318 4.480 0.000 0.000 0.260 68 M C 2.161 178.464 176.300 0.004 0.000 1.069 68 M CA 1.772 57.074 55.300 0.004 0.000 1.117 68 M CB -0.369 32.234 32.600 0.006 0.000 1.334 68 M HN 0.298 nan 8.290 nan 0.000 0.407 69 K N -0.349 120.056 120.400 0.007 0.000 2.097 69 K HA -0.092 4.228 4.320 0.000 0.000 0.206 69 K C 2.126 178.728 176.600 0.005 0.000 1.049 69 K CA 1.471 57.761 56.287 0.006 0.000 0.933 69 K CB -0.184 32.321 32.500 0.007 0.000 0.717 69 K HN 0.221 nan 8.250 nan 0.000 0.442 70 S N 1.060 116.764 115.700 0.006 0.000 2.355 70 S HA -0.169 4.301 4.470 0.000 0.000 0.222 70 S C 1.945 176.546 174.600 0.002 0.000 1.031 70 S CA 1.154 59.357 58.200 0.005 0.000 0.993 70 S CB -0.149 63.055 63.200 0.007 0.000 0.859 70 S HN 0.241 nan 8.310 nan 0.000 0.453 71 Q N 1.376 121.176 119.800 0.001 0.000 2.124 71 Q HA 0.030 4.371 4.340 0.000 0.000 0.202 71 Q C 1.804 177.800 176.000 -0.007 0.000 0.977 71 Q CA 1.422 57.221 55.803 -0.006 0.000 0.850 71 Q CB -0.589 28.143 28.738 -0.010 0.000 0.901 71 Q HN 0.579 nan 8.270 nan 0.000 0.429 72 I N 0.603 121.172 120.570 -0.002 0.000 2.264 72 I HA -0.285 3.886 4.170 0.000 0.000 0.248 72 I C 1.360 177.478 176.117 0.001 0.000 1.111 72 I CA 1.360 62.661 61.300 0.002 0.000 1.382 72 I CB -0.244 37.758 38.000 0.003 0.000 1.060 72 I HN 0.208 nan 8.210 nan 0.000 0.418 73 D N 0.708 121.109 120.400 0.001 0.000 2.183 73 D HA -0.082 4.558 4.640 0.000 0.000 0.203 73 D C 2.176 178.475 176.300 -0.001 0.000 0.969 73 D CA 1.382 55.383 54.000 0.001 0.000 0.842 73 D CB -0.002 40.800 40.800 0.002 0.000 0.957 73 D HN 0.370 nan 8.370 nan 0.000 0.484 74 A N 0.620 123.438 122.820 -0.004 0.000 1.843 74 A HA 0.171 4.491 4.320 0.000 0.000 0.213 74 A C 1.111 178.686 177.584 -0.015 0.000 1.202 74 A CA 1.123 53.156 52.037 -0.007 0.000 0.607 74 A CB -0.056 18.939 19.000 -0.008 0.000 0.847 74 A HN 0.343 nan 8.150 nan 0.000 0.445 75 M N -2.615 116.971 119.600 -0.023 0.000 2.363 75 M HA 0.244 4.724 4.480 0.000 0.000 0.256 75 M C 0.095 176.380 176.300 -0.025 0.000 1.005 75 M CA 0.158 55.442 55.300 -0.027 0.000 0.890 75 M CB 0.866 33.433 32.600 -0.054 0.000 2.101 75 M HN 0.178 nan 8.290 nan 0.000 0.476 76 S N 0.291 116.000 115.700 0.014 0.000 2.383 76 S HA -0.003 4.467 4.470 0.000 0.000 0.227 76 S C 0.423 175.082 174.600 0.099 0.000 1.026 76 S CA 1.568 59.791 58.200 0.039 0.000 0.981 76 S CB -0.326 62.903 63.200 0.048 0.000 0.818 76 S HN 0.953 nan 8.310 nan 0.000 0.472 77 H N -1.196 117.869 119.070 -0.007 0.000 3.046 77 H HA 0.730 5.286 4.556 0.000 0.000 0.363 77 H C -1.592 173.734 175.328 -0.003 0.000 1.203 77 H CA -0.421 55.635 56.048 0.013 0.000 1.169 77 H CB 2.058 31.907 29.762 0.145 0.000 1.851 77 H HN 0.141 nan 8.280 nan 0.000 0.546 78 V N 5.715 125.049 119.914 -0.967 0.000 3.087 78 V HA 0.388 4.508 4.120 0.000 0.000 0.306 78 V C -0.368 175.274 176.094 -0.753 0.000 1.187 78 V CA -0.902 60.999 62.300 -0.665 0.000 0.999 78 V CB 1.919 33.601 31.823 -0.234 0.000 1.049 78 V HN 1.035 nan 8.190 nan 0.000 0.431 79 M N 3.506 122.918 119.600 -0.314 0.000 2.250 79 M HA 0.348 4.828 4.480 0.000 0.000 0.325 79 M C -0.315 176.082 176.300 0.161 0.000 1.084 79 M CA 0.664 55.945 55.300 -0.032 0.000 1.161 79 M CB 0.197 32.798 32.600 0.003 0.000 1.481 79 M HN 0.587 nan 8.290 nan 0.000 0.449 80 F N 0.827 120.779 119.950 0.003 0.000 2.695 80 F HA 0.440 4.967 4.527 0.000 0.000 0.303 80 F C 0.953 176.738 175.800 -0.024 0.000 1.091 80 F CA -0.839 57.162 58.000 0.000 0.000 1.300 80 F CB 0.173 39.175 39.000 0.003 0.000 1.071 80 F HN 0.770 nan 8.300 nan 0.000 0.578 81 G N -0.474 108.357 108.800 0.051 0.000 2.356 81 G HA2 0.421 4.381 3.960 0.000 0.000 0.300 81 G HA3 0.421 4.381 3.960 0.000 0.000 0.300 81 G C 0.999 175.861 174.900 -0.063 0.000 1.107 81 G CA 0.096 45.180 45.100 -0.027 0.000 0.960 81 G HN 0.624 nan 8.290 nan 0.000 0.418 82 G N 1.465 110.198 108.800 -0.113 0.000 2.148 82 G HA2 -0.261 3.700 3.960 0.000 0.000 0.254 82 G HA3 -0.261 3.700 3.960 0.000 0.000 0.254 82 G C 0.214 175.048 174.900 -0.111 0.000 0.981 82 G CA 0.590 45.630 45.100 -0.101 0.000 0.670 82 G HN 0.806 nan 8.290 nan 0.000 0.528 83 I N -0.359 120.116 120.570 -0.158 0.000 2.722 83 I HA 0.615 4.785 4.170 0.000 0.000 0.295 83 I C -0.108 175.864 176.117 -0.242 0.000 1.161 83 I CA -0.701 60.532 61.300 -0.111 0.000 1.032 83 I CB 2.596 40.597 38.000 0.002 0.000 1.244 83 I HN 0.110 nan 8.210 nan 0.000 0.421 84 T N 3.924 118.388 114.554 -0.150 0.000 2.887 84 T HA 0.660 5.011 4.350 0.000 0.000 0.292 84 T C -1.477 173.239 174.700 0.026 0.000 1.087 84 T CA -0.413 61.570 62.100 -0.195 0.000 1.009 84 T CB 1.346 70.074 68.868 -0.234 0.000 1.203 84 T HN 0.814 nan 8.240 nan 0.000 0.518 85 H N -0.519 118.641 119.070 0.150 0.000 3.014 85 H HA 0.644 5.200 4.556 0.000 0.000 0.337 85 H C 0.720 176.101 175.328 0.089 0.000 1.320 85 H CA -0.499 55.609 56.048 0.101 0.000 1.128 85 H CB 1.090 30.911 29.762 0.098 0.000 1.862 85 H HN 0.667 nan 8.280 nan 0.000 0.536 86 A N 0.881 123.842 122.820 0.235 0.000 1.865 86 A HA -0.038 4.282 4.320 0.000 0.000 0.217 86 A C -0.570 177.112 177.584 0.162 0.000 1.191 86 A CA 1.879 54.003 52.037 0.145 0.000 0.623 86 A CB -1.812 17.247 19.000 0.098 0.000 0.826 86 A HN 0.584 nan 8.150 nan 0.000 0.444 87 P HA -0.141 nan 4.420 nan 0.000 0.215 87 P C 1.695 179.096 177.300 0.169 0.000 1.153 87 P CA 2.031 65.239 63.100 0.180 0.000 0.853 87 P CB -0.135 31.661 31.700 0.160 0.000 0.788 88 A N -1.014 121.935 122.820 0.215 0.000 1.930 88 A HA -0.149 4.172 4.320 0.000 0.000 0.217 88 A C 2.217 179.827 177.584 0.044 0.000 1.175 88 A CA 1.313 53.369 52.037 0.030 0.000 0.627 88 A CB -1.543 17.331 19.000 -0.210 0.000 0.815 88 A HN 0.105 nan 8.150 nan 0.000 0.443 89 I N -0.773 119.826 120.570 0.047 0.000 2.163 89 I HA -0.237 3.933 4.170 0.000 0.000 0.240 89 I C 2.599 178.745 176.117 0.047 0.000 1.081 89 I CA 1.693 63.018 61.300 0.041 0.000 1.353 89 I CB -0.299 37.720 38.000 0.031 0.000 1.054 89 I HN 0.478 nan 8.210 nan 0.000 0.407 90 E N 0.883 121.116 120.200 0.056 0.000 2.058 90 E HA -0.286 4.064 4.350 0.000 0.000 0.194 90 E C 2.235 178.867 176.600 0.053 0.000 0.997 90 E CA 1.484 57.915 56.400 0.052 0.000 0.801 90 E CB -0.058 29.674 29.700 0.054 0.000 0.746 90 E HN 0.291 nan 8.360 nan 0.000 0.450 91 L N 0.648 121.904 121.223 0.055 0.000 2.046 91 L HA -0.173 4.167 4.340 0.000 0.000 0.208 91 L C 2.305 179.211 176.870 0.060 0.000 1.077 91 L CA 1.703 56.575 54.840 0.054 0.000 0.747 91 L CB -0.643 41.442 42.059 0.043 0.000 0.896 91 L HN 0.253 nan 8.230 nan 0.000 0.432 92 C N -0.533 118.798 119.300 0.053 0.000 2.446 92 C HA -0.040 4.421 4.460 0.000 0.000 0.279 92 C C 2.762 177.782 174.990 0.050 0.000 1.366 92 C CA 0.404 59.453 59.018 0.051 0.000 1.763 92 C CB -1.090 26.679 27.740 0.048 0.000 1.929 92 C HN 0.504 nan 8.230 nan 0.000 0.509 93 R N 1.164 121.693 120.500 0.049 0.000 2.070 93 R HA -0.112 4.228 4.340 0.000 0.000 0.233 93 R C 2.273 178.608 176.300 0.058 0.000 1.137 93 R CA 1.313 57.440 56.100 0.046 0.000 0.945 93 R CB -0.229 30.096 30.300 0.042 0.000 0.845 93 R HN 0.572 nan 8.270 nan 0.000 0.430 94 K N 0.641 121.084 120.400 0.071 0.000 2.032 94 K HA -0.142 4.178 4.320 0.000 0.000 0.209 94 K C 2.181 178.853 176.600 0.120 0.000 1.048 94 K CA 1.350 57.694 56.287 0.096 0.000 0.927 94 K CB -0.244 32.318 32.500 0.102 0.000 0.712 94 K HN 0.130 nan 8.250 nan 0.000 0.441 95 L N 0.623 121.917 121.223 0.118 0.000 2.017 95 L HA -0.205 4.135 4.340 0.000 0.000 0.208 95 L C 2.418 179.322 176.870 0.058 0.000 1.073 95 L CA 1.003 55.915 54.840 0.120 0.000 0.745 95 L CB -0.636 41.486 42.059 0.105 0.000 0.894 95 L HN 0.005 nan 8.230 nan 0.000 0.432 96 V N 0.198 120.137 119.914 0.041 0.000 2.295 96 V HA -0.307 3.813 4.120 0.000 0.000 0.246 96 V C 2.785 178.895 176.094 0.027 0.000 1.049 96 V CA 1.899 64.210 62.300 0.017 0.000 1.024 96 V CB -0.970 30.863 31.823 0.018 0.000 0.648 96 V HN 0.490 nan 8.190 nan 0.000 0.447 97 A N 0.857 123.707 122.820 0.050 0.000 1.902 97 A HA -0.228 4.093 4.320 0.000 0.000 0.217 97 A C 2.235 179.867 177.584 0.080 0.000 1.181 97 A CA 2.303 54.375 52.037 0.059 0.000 0.623 97 A CB -0.491 18.548 19.000 0.064 0.000 0.818 97 A HN 0.680 nan 8.150 nan 0.000 0.443 98 M N -0.471 119.200 119.600 0.119 0.000 2.595 98 M HA 0.098 4.578 4.480 0.000 0.000 0.248 98 M C 0.451 176.879 176.300 0.213 0.000 1.119 98 M CA 1.007 56.421 55.300 0.191 0.000 1.079 98 M CB -0.614 32.148 32.600 0.270 0.000 1.472 98 M HN 0.332 nan 8.290 nan 0.000 0.501 99 T N -1.158 113.429 114.554 0.055 0.000 2.950 99 T HA 0.662 5.013 4.350 0.000 0.000 0.288 99 T C -2.798 171.875 174.700 -0.046 0.000 1.035 99 T CA -1.918 60.128 62.100 -0.091 0.000 1.028 99 T CB 1.073 69.785 68.868 -0.259 0.000 1.109 99 T HN -0.049 nan 8.240 nan 0.000 0.514 100 P HA 0.014 nan 4.420 nan 0.000 0.266 100 P C 1.009 178.284 177.300 -0.041 0.000 1.180 100 P CA 0.102 63.178 63.100 -0.041 0.000 0.765 100 P CB 0.403 32.067 31.700 -0.059 0.000 0.806 101 Q N 2.851 122.638 119.800 -0.022 0.000 2.045 101 Q HA -0.191 4.149 4.340 0.000 0.000 0.206 101 Q C -0.588 175.394 176.000 -0.029 0.000 0.991 101 Q CA 2.333 58.125 55.803 -0.019 0.000 0.851 101 Q CB -1.588 27.144 28.738 -0.010 0.000 0.911 101 Q HN 0.528 nan 8.270 nan 0.000 0.418 102 P HA -0.112 nan 4.420 nan 0.000 0.226 102 P C -0.421 176.843 177.300 -0.059 0.000 1.146 102 P CA 1.082 64.154 63.100 -0.045 0.000 0.773 102 P CB -0.001 31.669 31.700 -0.049 0.000 0.772 103 L N 0.787 121.971 121.223 -0.067 0.000 2.288 103 L HA 0.207 4.547 4.340 0.000 0.000 0.283 103 L C 1.215 178.050 176.870 -0.057 0.000 1.072 103 L CA 0.035 54.828 54.840 -0.079 0.000 0.862 103 L CB 0.292 42.283 42.059 -0.112 0.000 1.245 103 L HN 0.057 nan 8.230 nan 0.000 0.432 104 E N 0.293 120.466 120.200 -0.045 0.000 2.676 104 E HA 0.165 4.516 4.350 0.000 0.000 0.225 104 E C -0.330 176.260 176.600 -0.017 0.000 0.944 104 E CA -0.297 56.088 56.400 -0.026 0.000 1.156 104 E CB 0.574 30.262 29.700 -0.020 0.000 1.117 104 E HN 0.405 nan 8.360 nan 0.000 0.523 105 C N 1.927 121.213 119.300 -0.024 0.000 2.298 105 C HA 0.606 5.066 4.460 0.000 0.000 0.323 105 C C 0.039 175.035 174.990 0.010 0.000 1.284 105 C CA -0.789 58.225 59.018 -0.005 0.000 1.577 105 C CB 0.912 28.644 27.740 -0.012 0.000 2.249 105 C HN 0.179 nan 8.230 nan 0.000 0.497 106 V N 3.530 123.467 119.914 0.038 0.000 2.370 106 V HA 0.377 4.498 4.120 0.000 0.000 0.283 106 V C -0.493 175.672 176.094 0.118 0.000 1.023 106 V CA -0.352 61.987 62.300 0.065 0.000 0.857 106 V CB 1.134 32.987 31.823 0.051 0.000 0.985 106 V HN 0.729 nan 8.190 nan 0.000 0.443 107 F N 5.969 125.934 119.950 0.026 0.000 2.332 107 F HA 0.590 5.117 4.527 0.000 0.000 0.368 107 F C -0.073 175.767 175.800 0.067 0.000 1.110 107 F CA -0.670 57.377 58.000 0.078 0.000 1.087 107 F CB 0.701 39.749 39.000 0.080 0.000 1.235 107 F HN 0.343 nan 8.300 nan 0.000 0.470 108 L N 6.051 127.221 121.223 -0.088 0.000 2.380 108 L HA 0.649 4.989 4.340 0.000 0.000 0.273 108 L C 0.260 177.168 176.870 0.064 0.000 1.138 108 L CA -0.240 54.590 54.840 -0.017 0.000 0.832 108 L CB 0.755 42.736 42.059 -0.130 0.000 1.124 108 L HN 0.755 nan 8.230 nan 0.000 0.454 109 A N 1.952 124.873 122.820 0.169 0.000 2.524 109 A HA 0.474 4.794 4.320 0.000 0.000 0.289 109 A C -0.126 177.536 177.584 0.131 0.000 1.248 109 A CA -0.577 51.599 52.037 0.232 0.000 0.712 109 A CB 1.034 20.219 19.000 0.308 0.000 1.312 109 A HN 0.702 nan 8.150 nan 0.000 0.441 110 D N -0.076 120.403 120.400 0.132 0.000 2.216 110 D HA 0.098 4.738 4.640 0.000 0.000 0.208 110 D C 0.876 177.206 176.300 0.051 0.000 0.960 110 D CA 1.753 55.799 54.000 0.077 0.000 0.861 110 D CB 0.123 40.970 40.800 0.077 0.000 0.985 110 D HN 0.604 nan 8.370 nan 0.000 0.493 111 S N -1.335 114.400 115.700 0.059 0.000 2.651 111 S HA 0.522 4.992 4.470 0.000 0.000 0.279 111 S C 1.190 175.810 174.600 0.034 0.000 1.148 111 S CA -0.264 57.960 58.200 0.040 0.000 0.837 111 S CB 1.721 64.940 63.200 0.032 0.000 1.138 111 S HN 0.021 nan 8.310 nan 0.000 0.478 112 G N 1.604 110.419 108.800 0.024 0.000 2.553 112 G HA2 -0.218 3.743 3.960 0.000 0.000 0.218 112 G HA3 -0.218 3.743 3.960 0.000 0.000 0.218 112 G C 1.391 176.276 174.900 -0.025 0.000 1.195 112 G CA 1.403 46.505 45.100 0.004 0.000 0.779 112 G HN 0.818 nan 8.290 nan 0.000 0.577 113 S N -0.306 115.375 115.700 -0.032 0.000 2.383 113 S HA -0.115 4.355 4.470 0.000 0.000 0.229 113 S C 2.456 177.025 174.600 -0.051 0.000 1.030 113 S CA 1.219 59.381 58.200 -0.063 0.000 1.002 113 S CB -0.221 62.943 63.200 -0.060 0.000 0.829 113 S HN 0.197 nan 8.310 nan 0.000 0.467 114 V N 1.512 121.418 119.914 -0.013 0.000 2.453 114 V HA -0.099 4.022 4.120 0.000 0.000 0.247 114 V C 2.533 178.593 176.094 -0.056 0.000 1.048 114 V CA 1.439 63.740 62.300 0.002 0.000 1.049 114 V CB -1.031 30.838 31.823 0.077 0.000 0.672 114 V HN 0.528 nan 8.190 nan 0.000 0.457 115 A N -0.287 122.514 122.820 -0.032 0.000 1.933 115 A HA -0.138 4.182 4.320 0.000 0.000 0.218 115 A C 2.370 179.893 177.584 -0.101 0.000 1.175 115 A CA 1.932 53.942 52.037 -0.044 0.000 0.628 115 A CB -0.513 18.486 19.000 -0.002 0.000 0.814 115 A HN 0.337 nan 8.150 nan 0.000 0.444 116 V N 0.169 120.020 119.914 -0.105 0.000 2.379 116 V HA -0.181 3.939 4.120 0.000 0.000 0.245 116 V C 2.478 178.467 176.094 -0.174 0.000 1.044 116 V CA 1.911 64.122 62.300 -0.148 0.000 1.036 116 V CB -0.646 31.088 31.823 -0.148 0.000 0.664 116 V HN 0.544 nan 8.190 nan 0.000 0.453 117 E N 0.022 120.135 120.200 -0.145 0.000 2.085 117 E HA -0.186 4.164 4.350 0.000 0.000 0.194 117 E C 2.324 178.830 176.600 -0.156 0.000 0.994 117 E CA 1.422 57.747 56.400 -0.126 0.000 0.801 117 E CB -0.351 29.317 29.700 -0.054 0.000 0.743 117 E HN 0.465 nan 8.360 nan 0.000 0.453 118 V N 1.594 121.356 119.914 -0.255 0.000 2.295 118 V HA -0.268 3.852 4.120 0.000 0.000 0.246 118 V C 2.472 178.465 176.094 -0.168 0.000 1.049 118 V CA 1.855 63.970 62.300 -0.308 0.000 1.024 118 V CB -0.795 30.733 31.823 -0.491 0.000 0.648 118 V HN 0.269 nan 8.190 nan 0.000 0.447 119 A N -0.664 122.046 122.820 -0.183 0.000 1.908 119 A HA -0.262 4.058 4.320 0.000 0.000 0.218 119 A C 2.225 179.751 177.584 -0.097 0.000 1.181 119 A CA 2.329 54.266 52.037 -0.167 0.000 0.627 119 A CB -0.498 18.405 19.000 -0.161 0.000 0.818 119 A HN 0.512 nan 8.150 nan 0.000 0.445 120 M N -0.952 118.581 119.600 -0.111 0.000 2.159 120 M HA -0.151 4.330 4.480 0.000 0.000 0.263 120 M C 2.067 178.459 176.300 0.153 0.000 1.063 120 M CA 1.676 56.947 55.300 -0.048 0.000 1.110 120 M CB -0.287 32.114 32.600 -0.332 0.000 1.374 120 M HN 0.308 nan 8.290 nan 0.000 0.411 121 K N -0.127 120.344 120.400 0.119 0.000 2.155 121 K HA -0.004 4.316 4.320 0.000 0.000 0.203 121 K C 1.888 178.662 176.600 0.291 0.000 1.052 121 K CA 1.053 57.481 56.287 0.235 0.000 0.948 121 K CB -0.044 32.615 32.500 0.265 0.000 0.728 121 K HN 0.314 nan 8.250 nan 0.000 0.448 122 M N 0.314 119.968 119.600 0.090 0.000 2.067 122 M HA -0.175 4.305 4.480 0.000 0.000 0.260 122 M C 2.423 178.722 176.300 -0.001 0.000 1.069 122 M CA 1.742 56.958 55.300 -0.139 0.000 1.117 122 M CB -0.333 32.019 32.600 -0.414 0.000 1.334 122 M HN 0.214 nan 8.290 nan 0.000 0.407 123 A N 0.553 123.398 122.820 0.042 0.000 1.883 123 A HA -0.175 4.145 4.320 0.000 0.000 0.217 123 A C 2.096 179.813 177.584 0.222 0.000 1.186 123 A CA 1.611 53.705 52.037 0.096 0.000 0.624 123 A CB -1.119 18.014 19.000 0.222 0.000 0.822 123 A HN 0.468 nan 8.150 nan 0.000 0.444 124 L N -1.188 120.188 121.223 0.255 0.000 2.017 124 L HA -0.256 4.085 4.340 0.000 0.000 0.208 124 L C 2.940 179.932 176.870 0.204 0.000 1.073 124 L CA 1.784 56.767 54.840 0.238 0.000 0.745 124 L CB -0.638 41.550 42.059 0.216 0.000 0.894 124 L HN 0.509 nan 8.230 nan 0.000 0.432 125 Q N -1.208 118.700 119.800 0.181 0.000 2.167 125 Q HA -0.236 4.105 4.340 0.000 0.000 0.202 125 Q C 2.108 178.158 176.000 0.083 0.000 0.970 125 Q CA 1.534 57.424 55.803 0.145 0.000 0.855 125 Q CB -0.118 28.743 28.738 0.204 0.000 0.911 125 Q HN 0.453 nan 8.270 nan 0.000 0.438 126 Y N -0.563 119.672 120.300 -0.108 0.000 2.097 126 Y HA -0.272 4.278 4.550 0.000 0.000 0.282 126 Y C 1.399 177.128 175.900 -0.285 0.000 1.152 126 Y CA 1.846 59.767 58.100 -0.298 0.000 1.136 126 Y CB -0.433 37.700 38.460 -0.546 0.000 0.975 126 Y HN 0.138 nan 8.280 nan 0.000 0.498 127 W N 0.840 122.191 121.300 0.085 0.000 2.519 127 W HA -0.125 4.535 4.660 0.000 0.000 0.266 127 W C 2.630 179.113 176.519 -0.060 0.000 1.253 127 W CA 0.875 58.210 57.345 -0.018 0.000 1.274 127 W CB -0.260 29.217 29.460 0.029 0.000 1.114 127 W HN 0.201 nan 8.180 nan 0.000 0.596 128 Q N 1.199 121.090 119.800 0.151 0.000 2.079 128 Q HA -0.168 4.172 4.340 0.000 0.000 0.200 128 Q C 2.126 178.137 176.000 0.018 0.000 0.974 128 Q CA 1.992 57.844 55.803 0.081 0.000 0.840 128 Q CB -0.517 28.265 28.738 0.075 0.000 0.898 128 Q HN 0.251 nan 8.270 nan 0.000 0.430 129 A N 0.938 123.730 122.820 -0.047 0.000 2.014 129 A HA -0.046 4.274 4.320 0.000 0.000 0.218 129 A C 1.767 179.285 177.584 -0.109 0.000 1.163 129 A CA 0.968 52.952 52.037 -0.088 0.000 0.652 129 A CB -0.050 18.867 19.000 -0.139 0.000 0.808 129 A HN 0.155 nan 8.150 nan 0.000 0.449 130 K N -0.655 119.667 120.400 -0.131 0.000 2.458 130 K HA 0.165 4.486 4.320 0.000 0.000 0.194 130 K C 1.036 177.647 176.600 0.018 0.000 1.024 130 K CA 0.507 56.745 56.287 -0.081 0.000 1.108 130 K CB -0.563 31.879 32.500 -0.097 0.000 0.846 130 K HN 0.664 nan 8.250 nan 0.000 0.518 131 G N 1.876 110.691 108.800 0.024 0.000 2.225 131 G HA2 -0.313 3.647 3.960 0.000 0.000 0.267 131 G HA3 -0.313 3.647 3.960 0.000 0.000 0.267 131 G C -0.181 174.751 174.900 0.053 0.000 1.024 131 G CA 0.485 45.605 45.100 0.033 0.000 0.784 131 G HN 0.410 nan 8.290 nan 0.000 0.507 132 E N -0.171 120.090 120.200 0.102 0.000 2.191 132 E HA 0.645 4.996 4.350 0.000 0.000 0.278 132 E C 0.568 177.190 176.600 0.035 0.000 0.972 132 E CA -0.195 56.250 56.400 0.075 0.000 0.804 132 E CB 1.016 30.794 29.700 0.129 0.000 1.110 132 E HN 0.541 nan 8.360 nan 0.000 0.394 133 A N 5.361 128.167 122.820 -0.022 0.000 2.915 133 A HA 0.220 4.540 4.320 0.000 0.000 0.292 133 A C -0.292 177.223 177.584 -0.115 0.000 1.632 133 A CA -0.033 51.982 52.037 -0.037 0.000 1.337 133 A CB -0.228 18.761 19.000 -0.019 0.000 1.111 133 A HN 0.524 nan 8.150 nan 0.000 0.569 134 R N 1.360 121.777 120.500 -0.138 0.000 2.435 134 R HA 0.389 4.730 4.340 0.000 0.000 0.308 134 R C -0.465 175.715 176.300 -0.201 0.000 0.975 134 R CA -0.169 55.758 56.100 -0.287 0.000 0.867 134 R CB 1.339 31.257 30.300 -0.637 0.000 1.171 134 R HN 0.763 nan 8.270 nan 0.000 0.470 135 Q N 1.098 120.761 119.800 -0.228 0.000 2.073 135 Q HA 0.209 4.549 4.340 0.000 0.000 0.215 135 Q C -0.138 175.705 176.000 -0.262 0.000 0.776 135 Q CA -0.321 55.369 55.803 -0.187 0.000 1.008 135 Q CB 1.237 29.934 28.738 -0.068 0.000 1.196 135 Q HN 0.169 nan 8.270 nan 0.000 0.458 136 R N 0.269 120.547 120.500 -0.370 0.000 2.486 136 R HA 0.448 4.788 4.340 0.000 0.000 0.286 136 R C -0.705 175.263 176.300 -0.554 0.000 0.999 136 R CA -0.219 55.683 56.100 -0.330 0.000 0.993 136 R CB 0.494 30.603 30.300 -0.319 0.000 1.084 136 R HN -0.077 nan 8.270 nan 0.000 0.487 137 F N 1.318 121.152 119.950 -0.193 0.000 2.480 137 F HA 0.398 4.926 4.527 0.000 0.000 0.329 137 F C 0.142 175.764 175.800 -0.298 0.000 1.091 137 F CA -1.137 56.734 58.000 -0.214 0.000 0.972 137 F CB 1.323 40.204 39.000 -0.198 0.000 1.150 137 F HN 0.168 nan 8.300 nan 0.000 0.467 138 L N 2.612 123.754 121.223 -0.135 0.000 2.313 138 L HA 0.730 5.071 4.340 0.000 0.000 0.283 138 L C -0.324 176.406 176.870 -0.233 0.000 1.013 138 L CA 0.248 54.938 54.840 -0.249 0.000 0.816 138 L CB 1.346 43.231 42.059 -0.290 0.000 1.236 138 L HN 0.689 nan 8.230 nan 0.000 0.419 139 T N 3.212 117.578 114.554 -0.313 0.000 2.716 139 T HA 0.627 4.977 4.350 0.000 0.000 0.286 139 T C -1.123 173.517 174.700 -0.100 0.000 1.052 139 T CA -0.386 61.566 62.100 -0.246 0.000 1.024 139 T CB 0.601 69.340 68.868 -0.215 0.000 1.349 139 T HN 0.216 nan 8.240 nan 0.000 0.525 140 F N 1.872 121.849 119.950 0.046 0.000 2.432 140 F HA 0.617 5.144 4.527 0.000 0.000 0.329 140 F C 1.305 177.201 175.800 0.159 0.000 1.076 140 F CA -1.262 56.763 58.000 0.041 0.000 1.018 140 F CB 0.932 39.881 39.000 -0.085 0.000 1.201 140 F HN 0.441 nan 8.300 nan 0.000 0.489 141 R N 1.502 122.218 120.500 0.360 0.000 2.738 141 R HA 0.067 4.407 4.340 0.000 0.000 0.268 141 R C 0.473 176.853 176.300 0.134 0.000 1.062 141 R CA 0.049 56.288 56.100 0.232 0.000 1.158 141 R CB 0.099 30.464 30.300 0.108 0.000 1.046 141 R HN 0.708 nan 8.270 nan 0.000 0.493 142 N N -1.202 117.555 118.700 0.095 0.000 2.800 142 N HA -0.142 4.598 4.740 0.000 0.000 0.250 142 N C 0.008 175.579 175.510 0.102 0.000 1.078 142 N CA 1.151 54.241 53.050 0.068 0.000 0.804 142 N CB -0.863 37.638 38.487 0.022 0.000 1.135 142 N HN 0.829 nan 8.380 nan 0.000 0.565 143 G N -0.320 108.569 108.800 0.149 0.000 2.448 143 G HA2 0.453 4.414 3.960 0.000 0.000 0.285 143 G HA3 0.453 4.414 3.960 0.000 0.000 0.285 143 G C -1.109 173.774 174.900 -0.028 0.000 1.176 143 G CA -0.185 44.958 45.100 0.071 0.000 0.852 143 G HN 0.237 nan 8.290 nan 0.000 0.530 144 Y N 0.609 120.655 120.300 -0.423 0.000 2.386 144 Y HA 0.488 5.038 4.550 0.000 0.000 0.334 144 Y C 0.059 175.557 175.900 -0.670 0.000 1.002 144 Y CA -0.978 56.894 58.100 -0.380 0.000 1.068 144 Y CB 1.725 40.062 38.460 -0.206 0.000 1.203 144 Y HN 0.600 nan 8.280 nan 0.000 0.443 145 H N 3.765 122.379 119.070 -0.761 0.000 3.230 145 H HA 0.476 5.033 4.556 0.000 0.000 0.259 145 H C 0.547 175.468 175.328 -0.679 0.000 1.195 145 H CA 0.321 56.032 56.048 -0.561 0.000 1.112 145 H CB 1.072 30.657 29.762 -0.295 0.000 1.638 145 H HN 0.898 nan 8.280 nan 0.000 0.624 146 G N 0.674 108.772 108.800 -1.170 0.000 2.354 146 G HA2 -0.160 3.800 3.960 0.000 0.000 0.582 146 G HA3 -0.160 3.800 3.960 0.000 0.000 0.582 146 G C -0.784 173.947 174.900 -0.282 0.000 1.316 146 G CA -0.318 44.447 45.100 -0.558 0.000 0.995 146 G HN 0.079 nan 8.290 nan 0.000 0.573 147 D N 0.035 120.385 120.400 -0.084 0.000 2.407 147 D HA 0.198 4.838 4.640 0.000 0.000 0.208 147 D C 1.746 177.906 176.300 -0.233 0.000 1.083 147 D CA 1.185 55.146 54.000 -0.065 0.000 0.844 147 D CB 0.507 41.312 40.800 0.008 0.000 0.967 147 D HN 0.781 nan 8.370 nan 0.000 0.506 148 T N -2.090 112.341 114.554 -0.206 0.000 2.828 148 T HA 0.131 4.481 4.350 0.000 0.000 0.290 148 T C 1.363 175.913 174.700 -0.250 0.000 1.019 148 T CA -0.547 61.407 62.100 -0.244 0.000 1.031 148 T CB 0.702 69.507 68.868 -0.105 0.000 1.001 148 T HN -0.248 nan 8.240 nan 0.000 0.531 149 F N 1.506 121.373 119.950 -0.137 0.000 2.095 149 F HA 0.065 4.592 4.527 0.000 0.000 0.298 149 F C 2.809 178.540 175.800 -0.114 0.000 1.104 149 F CA 2.053 59.968 58.000 -0.143 0.000 1.232 149 F CB -1.275 37.696 39.000 -0.048 0.000 0.987 149 F HN 0.823 nan 8.300 nan 0.000 0.475 150 G N -0.632 108.219 108.800 0.086 0.000 2.459 150 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 150 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 150 G C 1.902 176.742 174.900 -0.099 0.000 1.183 150 G CA 1.105 46.188 45.100 -0.028 0.000 0.776 150 G HN 0.500 nan 8.290 nan 0.000 0.552 151 A N 0.445 123.201 122.820 -0.106 0.000 1.940 151 A HA 0.013 4.333 4.320 0.000 0.000 0.219 151 A C 2.467 180.015 177.584 -0.061 0.000 1.176 151 A CA 1.869 53.833 52.037 -0.122 0.000 0.631 151 A CB -0.368 18.540 19.000 -0.153 0.000 0.814 151 A HN 0.402 nan 8.150 nan 0.000 0.446 152 M N 0.482 120.049 119.600 -0.055 0.000 2.279 152 M HA -0.134 4.347 4.480 0.000 0.000 0.264 152 M C 2.255 178.643 176.300 0.147 0.000 1.062 152 M CA 1.586 56.906 55.300 0.033 0.000 1.099 152 M CB -0.331 32.204 32.600 -0.108 0.000 1.394 152 M HN 0.640 nan 8.290 nan 0.000 0.426 153 S N -0.142 115.596 115.700 0.062 0.000 2.515 153 S HA -0.026 4.444 4.470 0.000 0.000 0.231 153 S C 1.316 176.061 174.600 0.242 0.000 0.987 153 S CA 0.808 59.068 58.200 0.099 0.000 0.936 153 S CB -0.669 62.549 63.200 0.030 0.000 0.766 153 S HN 0.462 nan 8.310 nan 0.000 0.528 154 V N -2.525 117.498 119.914 0.183 0.000 3.380 154 V HA 0.487 4.607 4.120 0.000 0.000 0.307 154 V C 0.545 176.899 176.094 0.434 0.000 1.434 154 V CA -1.088 61.312 62.300 0.168 0.000 1.075 154 V CB -1.331 30.416 31.823 -0.127 0.000 0.954 154 V HN 0.470 nan 8.190 nan 0.000 0.444 155 C N 1.535 121.108 119.300 0.455 0.000 2.443 155 C HA 0.349 4.809 4.460 0.000 0.000 0.369 155 C C 0.682 175.877 174.990 0.342 0.000 1.241 155 C CA -0.327 58.903 59.018 0.354 0.000 2.413 155 C CB 0.769 28.671 27.740 0.269 0.000 2.451 155 C HN 0.647 nan 8.230 nan 0.000 0.595 156 D N 2.209 122.704 120.400 0.158 0.000 2.472 156 D HA -0.008 4.632 4.640 0.000 0.000 0.248 156 D C -1.430 174.604 176.300 -0.444 0.000 1.174 156 D CA -0.597 53.358 54.000 -0.074 0.000 0.883 156 D CB 0.925 41.717 40.800 -0.013 0.000 1.149 156 D HN 0.239 nan 8.370 nan 0.000 0.488 157 P HA -0.152 nan 4.420 nan 0.000 0.217 157 P C 0.632 177.640 177.300 -0.486 0.000 1.148 157 P CA 1.102 63.555 63.100 -1.079 0.000 0.834 157 P CB 0.358 31.637 31.700 -0.702 0.000 0.783 158 D N -1.583 118.646 120.400 -0.286 0.000 2.214 158 D HA -0.050 4.590 4.640 0.000 0.000 0.217 158 D C 1.663 177.924 176.300 -0.065 0.000 0.973 158 D CA 0.750 54.671 54.000 -0.131 0.000 0.880 158 D CB -0.821 39.922 40.800 -0.095 0.000 1.031 158 D HN 0.042 nan 8.370 nan 0.000 0.468 159 N N 0.923 119.594 118.700 -0.049 0.000 2.132 159 N HA -0.109 4.631 4.740 0.000 0.000 0.191 159 N C 1.523 177.064 175.510 0.053 0.000 1.015 159 N CA 0.898 53.954 53.050 0.011 0.000 0.864 159 N CB -0.247 38.256 38.487 0.027 0.000 1.006 159 N HN -0.035 nan 8.380 nan 0.000 0.430 160 S N 0.267 116.003 115.700 0.060 0.000 2.556 160 S HA 0.219 4.689 4.470 0.000 0.000 0.216 160 S C 0.113 174.900 174.600 0.311 0.000 0.970 160 S CA -0.194 58.137 58.200 0.219 0.000 0.912 160 S CB -0.001 63.385 63.200 0.309 0.000 0.790 160 S HN 0.228 nan 8.310 nan 0.000 0.504 161 M N 0.879 120.564 119.600 0.142 0.000 2.573 161 M HA -0.217 4.264 4.480 0.000 0.000 0.184 161 M C 0.145 176.566 176.300 0.201 0.000 0.953 161 M CA 0.597 55.960 55.300 0.105 0.000 0.592 161 M CB -2.802 29.830 32.600 0.054 0.000 1.151 161 M HN 0.505 nan 8.290 nan 0.000 0.850 162 H N 0.191 119.328 119.070 0.111 0.000 2.518 162 H HA -0.077 4.479 4.556 0.001 0.000 0.289 162 H C 2.106 177.465 175.328 0.050 0.000 1.051 162 H CA 1.290 57.455 56.048 0.196 0.000 1.280 162 H CB 0.330 30.186 29.762 0.157 0.000 1.380 162 H HN 0.867 nan 8.280 nan 0.000 0.566 163 S N 1.040 116.784 115.700 0.074 0.000 2.387 163 S HA -0.180 4.290 4.470 0.000 0.000 0.230 163 S C 2.074 176.593 174.600 -0.134 0.000 1.035 163 S CA 0.857 59.048 58.200 -0.015 0.000 1.014 163 S CB -0.664 62.514 63.200 -0.037 0.000 0.836 163 S HN 0.359 nan 8.310 nan 0.000 0.466 164 L N -0.877 120.127 121.223 -0.366 0.000 2.042 164 L HA -0.069 4.272 4.340 0.000 0.000 0.210 164 L C 2.073 178.593 176.870 -0.584 0.000 1.076 164 L CA 1.588 55.999 54.840 -0.716 0.000 0.749 164 L CB -0.554 40.649 42.059 -1.427 0.000 0.893 164 L HN 0.531 nan 8.230 nan 0.000 0.432 165 W N -1.116 120.255 121.300 0.120 0.000 3.123 165 W HA 0.185 4.845 4.660 0.000 0.000 0.383 165 W C 0.388 176.978 176.519 0.119 0.000 1.102 165 W CA -0.977 56.450 57.345 0.138 0.000 1.865 165 W CB -0.046 29.531 29.460 0.196 0.000 1.111 165 W HN -0.307 nan 8.180 nan 0.000 0.621 166 K N 1.660 122.179 120.400 0.198 0.000 2.405 166 K HA 0.173 4.493 4.320 0.000 0.000 0.276 166 K C 1.039 177.726 176.600 0.144 0.000 1.099 166 K CA 1.273 57.651 56.287 0.152 0.000 1.120 166 K CB 0.166 32.721 32.500 0.091 0.000 0.877 166 K HN 0.436 nan 8.250 nan 0.000 0.472 167 G N 2.445 111.328 108.800 0.138 0.000 2.352 167 G HA2 -0.309 3.651 3.960 0.000 0.000 0.204 167 G HA3 -0.309 3.651 3.960 0.000 0.000 0.204 167 G C 0.769 175.732 174.900 0.107 0.000 1.004 167 G CA -0.046 45.118 45.100 0.107 0.000 0.648 167 G HN 0.551 nan 8.290 nan 0.000 0.491 168 Y N 1.046 121.376 120.300 0.050 0.000 2.343 168 Y HA 0.568 5.118 4.550 0.000 0.000 0.294 168 Y C 1.467 177.329 175.900 -0.063 0.000 1.122 168 Y CA 0.448 58.528 58.100 -0.034 0.000 1.173 168 Y CB 0.216 38.639 38.460 -0.060 0.000 1.077 168 Y HN 0.163 nan 8.280 nan 0.000 0.542 169 L N 3.098 124.390 121.223 0.116 0.000 2.319 169 L HA 0.240 4.581 4.340 0.000 0.000 0.280 169 L C -2.031 174.838 176.870 -0.002 0.000 1.099 169 L CA -2.047 52.813 54.840 0.032 0.000 0.828 169 L CB 0.269 42.338 42.059 0.017 0.000 1.150 169 L HN 0.046 nan 8.230 nan 0.000 0.442 170 P HA -0.063 nan 4.420 nan 0.000 0.263 170 P C -0.586 176.752 177.300 0.063 0.000 1.175 170 P CA 0.151 63.255 63.100 0.006 0.000 0.761 170 P CB 0.421 32.131 31.700 0.017 0.000 0.794 171 E N 3.014 123.258 120.200 0.074 0.000 2.081 171 E HA 0.116 4.466 4.350 0.000 0.000 0.281 171 E C -0.027 176.642 176.600 0.116 0.000 0.986 171 E CA -0.541 55.940 56.400 0.135 0.000 0.796 171 E CB 0.189 29.959 29.700 0.118 0.000 1.085 171 E HN 0.336 nan 8.360 nan 0.000 0.398 172 N N 3.085 121.890 118.700 0.175 0.000 2.495 172 N HA 0.381 5.121 4.740 0.000 0.000 0.294 172 N C -0.496 174.981 175.510 -0.053 0.000 1.276 172 N CA -0.279 52.772 53.050 0.001 0.000 0.973 172 N CB 0.543 38.976 38.487 -0.089 0.000 1.143 172 N HN 0.393 nan 8.380 nan 0.000 0.589 173 L N 0.913 121.967 121.223 -0.281 0.000 2.296 173 L HA 0.454 4.794 4.340 0.000 0.000 0.286 173 L C -0.992 175.662 176.870 -0.360 0.000 1.023 173 L CA -0.493 54.215 54.840 -0.220 0.000 0.812 173 L CB 0.606 42.490 42.059 -0.292 0.000 1.223 173 L HN 0.282 nan 8.230 nan 0.000 0.421 174 F N 2.126 122.079 119.950 0.005 0.000 2.403 174 F HA 0.603 5.131 4.527 0.000 0.000 0.355 174 F C 0.542 176.382 175.800 0.067 0.000 1.119 174 F CA -0.564 57.466 58.000 0.051 0.000 1.007 174 F CB 1.603 40.642 39.000 0.065 0.000 1.194 174 F HN 0.445 nan 8.300 nan 0.000 0.443 175 A N 4.800 127.759 122.820 0.231 0.000 2.293 175 A HA 0.743 5.064 4.320 0.000 0.000 0.302 175 A C -2.536 175.211 177.584 0.272 0.000 1.119 175 A CA -1.865 50.330 52.037 0.263 0.000 0.823 175 A CB 0.205 19.427 19.000 0.370 0.000 1.097 175 A HN 0.429 nan 8.150 nan 0.000 0.491 176 P HA 0.102 nan 4.420 nan 0.000 0.264 176 P C -0.071 177.138 177.300 -0.152 0.000 1.179 176 P CA 0.684 63.810 63.100 0.044 0.000 0.763 176 P CB 0.355 32.084 31.700 0.049 0.000 0.806 177 A N 5.639 128.330 122.820 -0.214 0.000 2.511 177 A HA 0.245 4.566 4.320 0.000 0.000 0.242 177 A C -1.923 175.256 177.584 -0.675 0.000 1.069 177 A CA -0.969 50.789 52.037 -0.465 0.000 0.763 177 A CB -1.311 17.545 19.000 -0.241 0.000 1.001 177 A HN 0.419 nan 8.150 nan 0.000 0.498 178 P HA -0.064 nan 4.420 nan 0.000 0.256 178 P C 0.552 177.649 177.300 -0.338 0.000 1.173 178 P CA 0.425 62.870 63.100 -1.091 0.000 0.768 178 P CB 0.433 31.199 31.700 -1.556 0.000 0.758 179 Q N 2.237 121.980 119.800 -0.095 0.000 2.008 179 Q HA -0.027 4.313 4.340 0.000 0.000 0.196 179 Q C 0.196 176.229 176.000 0.055 0.000 0.973 179 Q CA 0.990 56.781 55.803 -0.021 0.000 0.826 179 Q CB -0.076 28.648 28.738 -0.024 0.000 0.894 179 Q HN 0.402 nan 8.270 nan 0.000 0.439 180 S N 1.720 117.493 115.700 0.121 0.000 2.563 180 S HA 0.018 4.488 4.470 0.000 0.000 0.294 180 S C -0.113 174.658 174.600 0.285 0.000 1.279 180 S CA 0.207 58.515 58.200 0.181 0.000 1.069 180 S CB 0.250 63.581 63.200 0.218 0.000 0.828 180 S HN 0.191 nan 8.310 nan 0.000 0.497 181 R N 2.237 122.870 120.500 0.221 0.000 2.500 181 R HA 0.275 4.615 4.340 0.000 0.000 0.277 181 R C 1.290 177.716 176.300 0.209 0.000 1.026 181 R CA -0.844 55.370 56.100 0.190 0.000 1.058 181 R CB 0.273 30.640 30.300 0.111 0.000 1.078 181 R HN 0.524 nan 8.270 nan 0.000 0.509 182 M N 1.719 121.380 119.600 0.102 0.000 2.446 182 M HA -0.138 4.342 4.480 0.000 0.000 0.263 182 M C 0.749 177.033 176.300 -0.028 0.000 1.066 182 M CA 1.639 56.914 55.300 -0.042 0.000 1.087 182 M CB -0.675 31.846 32.600 -0.133 0.000 1.406 182 M HN 0.602 nan 8.290 nan 0.000 0.459 183 D N -0.274 120.150 120.400 0.040 0.000 2.350 183 D HA 0.123 4.763 4.640 0.000 0.000 0.213 183 D C 0.750 177.102 176.300 0.087 0.000 1.031 183 D CA 0.485 54.511 54.000 0.044 0.000 0.861 183 D CB 0.375 41.197 40.800 0.036 0.000 0.926 183 D HN 0.318 nan 8.370 nan 0.000 0.520 184 G N -0.940 107.950 108.800 0.150 0.000 2.949 184 G HA2 0.334 4.294 3.960 0.000 0.000 0.285 184 G HA3 0.334 4.294 3.960 0.000 0.000 0.285 184 G C -0.907 174.141 174.900 0.247 0.000 1.395 184 G CA -0.616 44.583 45.100 0.165 0.000 0.901 184 G HN -0.007 nan 8.290 nan 0.000 0.519 185 E N -0.385 119.913 120.200 0.163 0.000 2.392 185 E HA 0.060 4.410 4.350 0.000 0.000 0.256 185 E C -0.878 175.812 176.600 0.151 0.000 1.145 185 E CA -0.443 56.046 56.400 0.149 0.000 0.929 185 E CB 1.090 30.844 29.700 0.090 0.000 0.998 185 E HN 0.470 nan 8.360 nan 0.000 0.442 186 W N 3.527 124.766 121.300 -0.102 0.000 2.361 186 W HA 0.200 4.860 4.660 0.000 0.000 0.309 186 W C -1.003 175.453 176.519 -0.104 0.000 1.122 186 W CA -0.575 56.674 57.345 -0.159 0.000 1.208 186 W CB 1.007 30.275 29.460 -0.320 0.000 1.246 186 W HN 0.337 nan 8.180 nan 0.000 0.490 187 D N 4.507 124.440 120.400 -0.779 0.000 2.414 187 D HA 0.065 4.706 4.640 0.000 0.000 0.232 187 D C 0.901 176.641 176.300 -0.934 0.000 1.070 187 D CA 0.010 53.651 54.000 -0.598 0.000 0.839 187 D CB 1.257 41.852 40.800 -0.342 0.000 1.079 187 D HN 0.465 nan 8.370 nan 0.000 0.521 188 E N 2.520 122.419 120.200 -0.502 0.000 2.333 188 E HA -0.142 4.208 4.350 0.000 0.000 0.198 188 E C 1.190 177.661 176.600 -0.216 0.000 1.007 188 E CA 0.474 56.734 56.400 -0.234 0.000 0.845 188 E CB 0.361 30.117 29.700 0.093 0.000 0.766 188 E HN 0.380 nan 8.360 nan 0.000 0.507 189 R N 0.647 121.022 120.500 -0.209 0.000 2.189 189 R HA -0.107 4.233 4.340 0.000 0.000 0.223 189 R C 1.852 178.080 176.300 -0.121 0.000 1.092 189 R CA 0.877 56.905 56.100 -0.119 0.000 0.989 189 R CB -0.132 30.114 30.300 -0.090 0.000 0.876 189 R HN 0.051 nan 8.270 nan 0.000 0.457 190 D N -0.302 119.940 120.400 -0.263 0.000 2.218 190 D HA -0.142 4.499 4.640 0.000 0.000 0.204 190 D C 1.365 177.712 176.300 0.078 0.000 0.976 190 D CA 1.043 54.954 54.000 -0.147 0.000 0.853 190 D CB 0.190 40.741 40.800 -0.415 0.000 0.939 190 D HN 0.092 nan 8.370 nan 0.000 0.481 191 M N -0.269 119.278 119.600 -0.089 0.000 2.419 191 M HA -0.040 4.441 4.480 0.000 0.000 0.264 191 M C 2.085 178.520 176.300 0.225 0.000 1.082 191 M CA 0.221 55.559 55.300 0.063 0.000 1.119 191 M CB -0.347 32.230 32.600 -0.039 0.000 1.398 191 M HN -0.059 nan 8.290 nan 0.000 0.453 192 V N 0.730 120.730 119.914 0.144 0.000 2.215 192 V HA -0.280 3.841 4.120 0.000 0.000 0.249 192 V C 2.624 178.839 176.094 0.202 0.000 1.054 192 V CA 2.417 64.803 62.300 0.143 0.000 1.012 192 V CB -2.011 29.864 31.823 0.087 0.000 0.639 192 V HN 0.526 nan 8.190 nan 0.000 0.448 193 G N -0.950 107.977 108.800 0.211 0.000 2.574 193 G HA2 -0.385 3.575 3.960 0.000 0.000 0.220 193 G HA3 -0.385 3.575 3.960 0.000 0.000 0.220 193 G C 1.542 176.608 174.900 0.277 0.000 1.173 193 G CA 1.507 46.736 45.100 0.215 0.000 0.772 193 G HN 0.470 nan 8.290 nan 0.000 0.585 194 F N 2.365 122.469 119.950 0.257 0.000 2.046 194 F HA -0.013 4.515 4.527 0.000 0.000 0.297 194 F C 2.940 178.860 175.800 0.199 0.000 1.123 194 F CA 1.858 60.028 58.000 0.282 0.000 1.199 194 F CB -0.546 38.752 39.000 0.497 0.000 0.972 194 F HN 0.254 nan 8.300 nan 0.000 0.474 195 A N 0.310 123.423 122.820 0.489 0.000 1.892 195 A HA -0.309 4.011 4.320 0.000 0.000 0.218 195 A C 2.193 179.862 177.584 0.142 0.000 1.188 195 A CA 2.205 54.422 52.037 0.299 0.000 0.631 195 A CB -0.962 18.181 19.000 0.239 0.000 0.822 195 A HN 0.449 nan 8.150 nan 0.000 0.447 196 R N -0.173 120.405 120.500 0.130 0.000 2.103 196 R HA -0.085 4.255 4.340 0.000 0.000 0.242 196 R C 1.882 178.216 176.300 0.056 0.000 1.142 196 R CA 1.861 58.010 56.100 0.082 0.000 0.960 196 R CB -0.713 29.639 30.300 0.087 0.000 0.858 196 R HN 0.552 nan 8.270 nan 0.000 0.439 197 L N -0.764 120.479 121.223 0.033 0.000 2.044 197 L HA -0.058 4.283 4.340 0.000 0.000 0.205 197 L C 2.341 179.194 176.870 -0.029 0.000 1.075 197 L CA 1.128 55.978 54.840 0.018 0.000 0.747 197 L CB -0.430 41.584 42.059 -0.076 0.000 0.903 197 L HN 0.265 nan 8.230 nan 0.000 0.435 198 M N 0.172 119.683 119.600 -0.149 0.000 2.346 198 M HA -0.122 4.359 4.480 0.000 0.000 0.263 198 M C 1.887 178.175 176.300 -0.019 0.000 1.064 198 M CA 1.714 56.937 55.300 -0.129 0.000 1.083 198 M CB -0.487 32.054 32.600 -0.097 0.000 1.399 198 M HN 0.202 nan 8.290 nan 0.000 0.435 199 A N -0.384 122.440 122.820 0.008 0.000 1.843 199 A HA 0.366 4.687 4.320 0.000 0.000 0.213 199 A C 2.274 179.852 177.584 -0.010 0.000 1.239 199 A CA 1.161 53.206 52.037 0.013 0.000 0.606 199 A CB -1.568 17.445 19.000 0.021 0.000 0.903 199 A HN 0.566 nan 8.150 nan 0.000 0.455 200 A N -1.546 121.242 122.820 -0.054 0.000 2.204 200 A HA -0.194 4.127 4.320 0.000 0.000 0.220 200 A C 1.540 178.921 177.584 -0.338 0.000 1.165 200 A CA 1.833 53.759 52.037 -0.184 0.000 0.671 200 A CB -0.699 18.158 19.000 -0.238 0.000 0.792 200 A HN 0.689 nan 8.150 nan 0.000 0.473 201 H N -2.751 116.317 119.070 -0.003 0.000 3.367 201 H HA 0.107 4.663 4.556 0.000 0.000 0.257 201 H C 1.731 176.876 175.328 -0.306 0.000 1.201 201 H CA 0.306 56.230 56.048 -0.206 0.000 1.102 201 H CB 0.104 29.724 29.762 -0.236 0.000 1.656 201 H HN 0.495 nan 8.280 nan 0.000 0.662 202 R N 2.348 122.829 120.500 -0.033 0.000 2.185 202 R HA -0.164 4.176 4.340 0.000 0.000 0.247 202 R C 1.510 177.738 176.300 -0.121 0.000 1.159 202 R CA 1.671 57.729 56.100 -0.071 0.000 0.988 202 R CB -0.612 29.683 30.300 -0.009 0.000 0.871 202 R HN 0.576 nan 8.270 nan 0.000 0.458 203 H N -1.421 117.585 119.070 -0.106 0.000 2.529 203 H HA 0.111 4.667 4.556 0.000 0.000 0.277 203 H C 0.745 175.970 175.328 -0.173 0.000 0.999 203 H CA 0.842 56.810 56.048 -0.133 0.000 1.256 203 H CB 0.047 29.751 29.762 -0.097 0.000 1.402 203 H HN 0.382 nan 8.280 nan 0.000 0.566 204 E N 0.534 120.319 120.200 -0.691 0.000 2.413 204 E HA 0.249 4.599 4.350 0.000 0.000 0.203 204 E C 0.257 176.584 176.600 -0.455 0.000 0.957 204 E CA -0.280 55.794 56.400 -0.544 0.000 0.950 204 E CB 0.746 30.097 29.700 -0.582 0.000 0.957 204 E HN 0.320 nan 8.360 nan 0.000 0.497 205 I N 1.415 121.723 120.570 -0.438 0.000 2.533 205 I HA -0.006 4.165 4.170 0.000 0.000 0.284 205 I C 1.141 176.947 176.117 -0.519 0.000 1.109 205 I CA -0.144 60.901 61.300 -0.424 0.000 1.412 205 I CB 1.392 39.207 38.000 -0.308 0.000 1.396 205 I HN 0.068 nan 8.210 nan 0.000 0.543 206 A N 5.625 128.113 122.820 -0.554 0.000 1.984 206 A HA 0.572 4.892 4.320 0.000 0.000 0.214 206 A C 0.929 178.503 177.584 -0.017 0.000 1.173 206 A CA 0.990 52.786 52.037 -0.402 0.000 0.673 206 A CB 0.130 18.869 19.000 -0.435 0.000 0.830 206 A HN 0.814 nan 8.150 nan 0.000 0.453 207 A N -1.857 120.840 122.820 -0.205 0.000 2.599 207 A HA 0.546 4.866 4.320 0.000 0.000 0.294 207 A C -1.347 176.242 177.584 0.009 0.000 1.055 207 A CA -0.363 51.682 52.037 0.014 0.000 0.683 207 A CB 0.598 19.698 19.000 0.167 0.000 1.278 207 A HN 0.439 nan 8.150 nan 0.000 0.412 208 V N 2.018 121.948 119.914 0.027 0.000 2.394 208 V HA 0.570 4.690 4.120 0.000 0.000 0.282 208 V C -0.189 175.892 176.094 -0.023 0.000 1.031 208 V CA -0.252 62.046 62.300 -0.003 0.000 0.881 208 V CB 1.288 33.136 31.823 0.042 0.000 0.982 208 V HN 0.755 nan 8.190 nan 0.000 0.451 209 I N 7.343 127.861 120.570 -0.086 0.000 2.465 209 I HA 0.747 4.917 4.170 0.000 0.000 0.291 209 I C -0.774 175.244 176.117 -0.166 0.000 1.014 209 I CA -0.540 60.656 61.300 -0.173 0.000 1.093 209 I CB 1.171 38.970 38.000 -0.335 0.000 1.267 209 I HN 0.763 nan 8.210 nan 0.000 0.431 210 I N 2.742 123.277 120.570 -0.059 0.000 3.004 210 I HA 0.529 4.699 4.170 0.000 0.000 0.305 210 I C -1.491 174.770 176.117 0.241 0.000 1.312 210 I CA -0.896 60.467 61.300 0.104 0.000 0.992 210 I CB 2.294 40.275 38.000 -0.031 0.000 1.282 210 I HN 0.480 nan 8.210 nan 0.000 0.449 211 E N 4.145 124.543 120.200 0.329 0.000 2.259 211 E HA 0.369 4.719 4.350 0.000 0.000 0.281 211 E C -2.476 174.301 176.600 0.295 0.000 1.027 211 E CA -1.766 54.780 56.400 0.243 0.000 0.838 211 E CB 0.855 30.655 29.700 0.167 0.000 1.066 211 E HN 0.397 nan 8.360 nan 0.000 0.401 212 P HA 0.055 nan 4.420 nan 0.000 0.282 212 P C 0.487 177.779 177.300 -0.014 0.000 1.274 212 P CA -0.052 63.151 63.100 0.173 0.000 0.770 212 P CB 0.777 32.556 31.700 0.131 0.000 0.867 213 I N 0.686 120.996 120.570 -0.433 0.000 4.538 213 I HA -0.261 3.909 4.170 0.000 0.000 0.053 213 I C 0.336 176.154 176.117 -0.498 0.000 0.613 213 I CA 1.349 62.213 61.300 -0.727 0.000 0.944 213 I CB -2.099 35.733 38.000 -0.279 0.000 0.852 213 I HN 0.167 nan 8.210 nan 0.000 0.162 214 V N 3.829 123.680 119.914 -0.105 0.000 2.357 214 V HA 0.342 4.462 4.120 0.000 0.000 0.284 214 V C 0.419 176.603 176.094 0.150 0.000 1.018 214 V CA -0.444 61.894 62.300 0.063 0.000 0.841 214 V CB 1.453 33.376 31.823 0.168 0.000 0.991 214 V HN 0.248 nan 8.190 nan 0.000 0.437 215 Q N 3.270 123.186 119.800 0.194 0.000 2.406 215 Q HA 0.336 4.676 4.340 0.000 0.000 0.242 215 Q C 1.132 177.219 176.000 0.146 0.000 1.036 215 Q CA 0.067 55.974 55.803 0.175 0.000 0.904 215 Q CB 1.643 30.485 28.738 0.174 0.000 1.244 215 Q HN 0.941 nan 8.270 nan 0.000 0.478 216 G N 1.841 110.728 108.800 0.145 0.000 2.662 216 G HA2 -0.173 3.788 3.960 0.000 0.000 0.215 216 G HA3 -0.173 3.788 3.960 0.000 0.000 0.215 216 G C 1.183 176.184 174.900 0.168 0.000 1.310 216 G CA 0.709 45.958 45.100 0.248 0.000 0.849 216 G HN 0.643 nan 8.290 nan 0.000 0.568 217 A N 0.397 123.251 122.820 0.056 0.000 2.019 217 A HA 0.163 4.484 4.320 0.000 0.000 0.219 217 A C 2.486 180.070 177.584 -0.000 0.000 1.164 217 A CA 1.997 53.958 52.037 -0.128 0.000 0.644 217 A CB -0.808 17.749 19.000 -0.738 0.000 0.805 217 A HN 0.683 nan 8.150 nan 0.000 0.449 218 G N -1.981 106.851 108.800 0.054 0.000 2.848 218 G HA2 0.341 4.301 3.960 0.000 0.000 0.208 218 G HA3 0.341 4.301 3.960 0.000 0.000 0.208 218 G C 0.874 175.818 174.900 0.072 0.000 1.152 218 G CA 0.882 46.026 45.100 0.073 0.000 0.789 218 G HN 1.509 nan 8.290 nan 0.000 0.531 219 G N -1.061 107.782 108.800 0.072 0.000 3.784 219 G HA2 -0.044 3.917 3.960 0.000 0.000 0.220 219 G HA3 -0.044 3.917 3.960 0.000 0.000 0.220 219 G C 0.553 175.435 174.900 -0.030 0.000 0.895 219 G CA -0.015 45.088 45.100 0.006 0.000 0.939 219 G HN 0.233 nan 8.290 nan 0.000 0.708 220 M N 0.224 119.823 119.600 -0.002 0.000 2.249 220 M HA -0.147 4.334 4.480 0.000 0.000 0.198 220 M C 0.430 176.742 176.300 0.019 0.000 0.394 220 M CA 0.891 56.182 55.300 -0.015 0.000 0.427 220 M CB -1.933 30.568 32.600 -0.166 0.000 1.307 220 M HN 0.585 nan 8.290 nan 0.000 0.924 221 R N 0.053 120.587 120.500 0.058 0.000 2.457 221 R HA 0.734 5.074 4.340 0.000 0.000 0.284 221 R C 0.263 176.621 176.300 0.097 0.000 1.024 221 R CA -0.319 55.823 56.100 0.069 0.000 1.025 221 R CB 0.981 31.323 30.300 0.070 0.000 1.063 221 R HN 0.375 nan 8.270 nan 0.000 0.493 222 M N 3.774 123.421 119.600 0.079 0.000 2.093 222 M HA 0.312 4.792 4.480 0.000 0.000 0.297 222 M C -1.260 175.093 176.300 0.088 0.000 0.938 222 M CA -0.870 54.447 55.300 0.029 0.000 0.920 222 M CB 1.293 33.891 32.600 -0.004 0.000 1.517 222 M HN 0.550 nan 8.290 nan 0.000 0.427 223 Y N -0.912 119.416 120.300 0.047 0.000 2.621 223 Y HA 0.620 5.170 4.550 0.000 0.000 0.334 223 Y C -0.257 175.765 175.900 0.204 0.000 1.074 223 Y CA -1.293 56.876 58.100 0.115 0.000 1.149 223 Y CB 0.672 39.157 38.460 0.041 0.000 1.302 223 Y HN 0.522 nan 8.280 nan 0.000 0.501 224 H N 2.890 122.256 119.070 0.494 0.000 2.764 224 H HA 0.182 4.739 4.556 0.000 0.000 0.341 224 H C -1.898 173.680 175.328 0.415 0.000 1.072 224 H CA -2.088 54.191 56.048 0.384 0.000 1.444 224 H CB 1.808 31.842 29.762 0.453 0.000 1.458 224 H HN 0.512 nan 8.280 nan 0.000 0.572 225 P HA -0.195 nan 4.420 nan 0.000 0.217 225 P C 1.298 178.828 177.300 0.383 0.000 1.148 225 P CA 1.411 64.692 63.100 0.301 0.000 0.834 225 P CB 0.366 32.142 31.700 0.128 0.000 0.783 226 E N -1.481 118.973 120.200 0.423 0.000 2.187 226 E HA -0.215 4.136 4.350 0.000 0.000 0.199 226 E C 1.683 178.171 176.600 -0.187 0.000 1.004 226 E CA 1.365 57.638 56.400 -0.213 0.000 0.813 226 E CB -0.980 28.103 29.700 -1.028 0.000 0.736 226 E HN 0.325 nan 8.360 nan 0.000 0.468 227 W N 0.048 121.475 121.300 0.211 0.000 2.363 227 W HA -0.119 4.541 4.660 0.000 0.000 0.296 227 W C 1.991 178.621 176.519 0.185 0.000 1.212 227 W CA 1.015 58.541 57.345 0.303 0.000 1.260 227 W CB -0.163 29.584 29.460 0.477 0.000 1.131 227 W HN 0.122 nan 8.180 nan 0.000 0.530 228 L N -0.073 121.434 121.223 0.473 0.000 2.005 228 L HA -0.207 4.133 4.340 0.000 0.000 0.207 228 L C 2.334 179.288 176.870 0.141 0.000 1.072 228 L CA 1.403 56.422 54.840 0.298 0.000 0.744 228 L CB -0.991 41.226 42.059 0.264 0.000 0.895 228 L HN -0.087 nan 8.230 nan 0.000 0.433 229 K N -0.296 120.147 120.400 0.072 0.000 2.044 229 K HA -0.185 4.135 4.320 0.000 0.000 0.210 229 K C 2.317 178.892 176.600 -0.043 0.000 1.049 229 K CA 1.348 57.629 56.287 -0.011 0.000 0.927 229 K CB -0.126 32.330 32.500 -0.072 0.000 0.713 229 K HN 0.188 nan 8.250 nan 0.000 0.443 230 R N 0.586 121.028 120.500 -0.097 0.000 2.075 230 R HA -0.031 4.310 4.340 0.000 0.000 0.232 230 R C 2.331 178.610 176.300 -0.036 0.000 1.126 230 R CA 1.109 57.139 56.100 -0.116 0.000 0.963 230 R CB -0.517 29.640 30.300 -0.237 0.000 0.858 230 R HN 0.289 nan 8.270 nan 0.000 0.435 231 I N 0.492 121.071 120.570 0.015 0.000 2.179 231 I HA -0.277 3.893 4.170 0.000 0.000 0.242 231 I C 2.707 178.869 176.117 0.075 0.000 1.088 231 I CA 1.138 62.461 61.300 0.039 0.000 1.357 231 I CB -0.250 37.795 38.000 0.075 0.000 1.051 231 I HN 0.034 nan 8.210 nan 0.000 0.409 232 R N 1.762 122.299 120.500 0.062 0.000 2.096 232 R HA -0.209 4.132 4.340 0.000 0.000 0.240 232 R C 2.101 178.428 176.300 0.044 0.000 1.139 232 R CA 1.859 57.988 56.100 0.049 0.000 0.952 232 R CB -0.352 29.969 30.300 0.036 0.000 0.854 232 R HN 0.221 nan 8.270 nan 0.000 0.436 233 K N 0.034 120.452 120.400 0.029 0.000 2.026 233 K HA -0.112 4.209 4.320 0.000 0.000 0.208 233 K C 2.045 178.675 176.600 0.050 0.000 1.048 233 K CA 1.456 57.758 56.287 0.025 0.000 0.929 233 K CB -0.421 32.079 32.500 0.000 0.000 0.713 233 K HN 0.246 nan 8.250 nan 0.000 0.439 234 I N 1.343 121.957 120.570 0.073 0.000 2.286 234 I HA -0.300 3.870 4.170 0.000 0.000 0.248 234 I C 1.775 177.962 176.117 0.117 0.000 1.115 234 I CA 1.553 62.924 61.300 0.118 0.000 1.392 234 I CB -0.472 37.652 38.000 0.207 0.000 1.065 234 I HN 0.275 nan 8.210 nan 0.000 0.418 235 C N 1.091 120.458 119.300 0.112 0.000 2.446 235 C HA -0.113 4.347 4.460 0.000 0.000 0.277 235 C C 2.328 177.368 174.990 0.084 0.000 1.275 235 C CA 0.769 59.847 59.018 0.100 0.000 1.727 235 C CB -1.101 26.692 27.740 0.089 0.000 2.010 235 C HN 0.523 nan 8.230 nan 0.000 0.486 236 D N 0.374 120.814 120.400 0.066 0.000 2.117 236 D HA -0.128 4.512 4.640 0.000 0.000 0.197 236 D C 2.396 178.733 176.300 0.061 0.000 0.987 236 D CA 0.897 54.930 54.000 0.056 0.000 0.829 236 D CB -0.529 40.294 40.800 0.038 0.000 0.961 236 D HN 0.487 nan 8.370 nan 0.000 0.460 237 R N 1.096 121.631 120.500 0.059 0.000 2.075 237 R HA -0.106 4.234 4.340 0.000 0.000 0.232 237 R C 1.127 177.462 176.300 0.058 0.000 1.126 237 R CA 1.152 57.284 56.100 0.054 0.000 0.963 237 R CB 0.018 30.349 30.300 0.051 0.000 0.858 237 R HN 0.093 nan 8.270 nan 0.000 0.435 238 E N -0.434 119.804 120.200 0.064 0.000 2.474 238 E HA 0.067 4.418 4.350 0.000 0.000 0.194 238 E C 0.701 177.344 176.600 0.073 0.000 1.041 238 E CA 0.693 57.122 56.400 0.049 0.000 0.874 238 E CB 0.386 30.103 29.700 0.029 0.000 0.914 238 E HN 0.629 nan 8.360 nan 0.000 0.498 239 G N 2.266 111.136 108.800 0.116 0.000 2.246 239 G HA2 -0.279 3.681 3.960 0.000 0.000 0.273 239 G HA3 -0.279 3.681 3.960 0.000 0.000 0.273 239 G C 0.137 175.231 174.900 0.324 0.000 1.055 239 G CA 0.177 45.401 45.100 0.207 0.000 0.851 239 G HN 0.241 nan 8.290 nan 0.000 0.500 240 I N 0.129 120.824 120.570 0.209 0.000 2.392 240 I HA 0.382 4.553 4.170 0.000 0.000 0.295 240 I C 1.138 177.371 176.117 0.193 0.000 0.985 240 I CA -1.066 60.374 61.300 0.234 0.000 1.221 240 I CB 1.360 39.404 38.000 0.072 0.000 1.366 240 I HN -0.025 nan 8.210 nan 0.000 0.467 241 L N 5.732 127.089 121.223 0.224 0.000 2.456 241 L HA 0.133 4.474 4.340 0.000 0.000 0.272 241 L C -0.360 176.525 176.870 0.026 0.000 1.189 241 L CA -0.186 54.668 54.840 0.025 0.000 0.846 241 L CB 0.542 42.550 42.059 -0.086 0.000 1.111 241 L HN 0.380 nan 8.230 nan 0.000 0.475 242 L N 4.877 126.092 121.223 -0.014 0.000 2.305 242 L HA 0.523 4.863 4.340 0.000 0.000 0.284 242 L C -0.543 176.305 176.870 -0.037 0.000 1.013 242 L CA 0.066 54.903 54.840 -0.005 0.000 0.819 242 L CB 1.201 43.264 42.059 0.007 0.000 1.227 242 L HN 0.331 nan 8.230 nan 0.000 0.417 243 I N 5.368 125.915 120.570 -0.038 0.000 2.330 243 I HA 0.548 4.719 4.170 0.000 0.000 0.289 243 I C 0.033 176.112 176.117 -0.064 0.000 1.001 243 I CA -0.505 60.753 61.300 -0.070 0.000 1.193 243 I CB 1.644 39.590 38.000 -0.091 0.000 1.345 243 I HN 0.793 nan 8.210 nan 0.000 0.461 244 A N 4.856 127.642 122.820 -0.056 0.000 2.260 244 A HA 0.344 4.664 4.320 0.000 0.000 0.314 244 A C -0.527 177.038 177.584 -0.032 0.000 1.257 244 A CA -0.470 51.554 52.037 -0.022 0.000 0.871 244 A CB 0.466 19.457 19.000 -0.016 0.000 1.166 244 A HN 0.657 nan 8.150 nan 0.000 0.522 245 D N 2.630 123.039 120.400 0.015 0.000 2.456 245 D HA 0.161 4.802 4.640 0.000 0.000 0.219 245 D C 0.130 176.444 176.300 0.023 0.000 1.126 245 D CA 0.066 54.082 54.000 0.027 0.000 0.890 245 D CB 0.554 41.439 40.800 0.142 0.000 1.025 245 D HN 0.574 nan 8.370 nan 0.000 0.511 246 E N 3.482 123.676 120.200 -0.010 0.000 2.496 246 E HA 0.110 4.460 4.350 0.000 0.000 0.202 246 E C 1.509 178.106 176.600 -0.005 0.000 1.021 246 E CA -0.207 56.191 56.400 -0.004 0.000 1.015 246 E CB 0.598 30.303 29.700 0.008 0.000 1.102 246 E HN 0.599 nan 8.360 nan 0.000 0.452 247 I N 0.970 121.520 120.570 -0.032 0.000 2.361 247 I HA -0.268 3.902 4.170 0.000 0.000 0.251 247 I C 2.335 178.371 176.117 -0.136 0.000 1.133 247 I CA 1.320 62.602 61.300 -0.031 0.000 1.413 247 I CB 0.031 38.005 38.000 -0.044 0.000 1.073 247 I HN 0.133 nan 8.210 nan 0.000 0.424 248 A N -0.072 122.539 122.820 -0.348 0.000 1.997 248 A HA -0.067 4.253 4.320 0.000 0.000 0.212 248 A C 2.272 179.619 177.584 -0.395 0.000 1.178 248 A CA 1.320 52.869 52.037 -0.815 0.000 0.698 248 A CB -0.698 17.328 19.000 -1.623 0.000 0.842 248 A HN 0.435 nan 8.150 nan 0.000 0.458 249 T N -2.395 112.075 114.554 -0.140 0.000 3.081 249 T HA 0.317 4.667 4.350 0.000 0.000 0.255 249 T C 1.097 175.856 174.700 0.099 0.000 1.113 249 T CA 0.397 62.538 62.100 0.068 0.000 1.082 249 T CB -0.315 68.600 68.868 0.078 0.000 0.939 249 T HN 0.398 nan 8.240 nan 0.000 0.506 250 G N 0.559 109.413 108.800 0.090 0.000 2.594 250 G HA2 0.399 4.360 3.960 0.000 0.000 0.243 250 G HA3 0.399 4.360 3.960 0.000 0.000 0.243 250 G C -0.285 174.575 174.900 -0.066 0.000 1.229 250 G CA -0.777 44.297 45.100 -0.043 0.000 0.843 250 G HN 0.344 nan 8.290 nan 0.000 0.578 251 F N -0.643 119.075 119.950 -0.386 0.000 3.056 251 F HA -0.195 4.332 4.527 0.000 0.000 0.301 251 F C 1.729 177.250 175.800 -0.465 0.000 0.907 251 F CA 1.454 59.166 58.000 -0.479 0.000 1.113 251 F CB -1.486 37.391 39.000 -0.204 0.000 1.123 251 F HN 1.619 nan 8.300 nan 0.000 0.661 252 G N -1.252 107.209 108.800 -0.565 0.000 2.284 252 G HA2 -0.381 3.579 3.960 0.000 0.000 0.216 252 G HA3 -0.381 3.579 3.960 0.000 0.000 0.216 252 G C 0.899 175.757 174.900 -0.070 0.000 1.009 252 G CA 0.416 45.120 45.100 -0.659 0.000 0.625 252 G HN 0.526 nan 8.290 nan 0.000 0.501 253 R N 1.535 122.154 120.500 0.199 0.000 2.140 253 R HA -0.135 4.206 4.340 0.000 0.000 0.250 253 R C 2.658 179.108 176.300 0.249 0.000 1.150 253 R CA 3.235 59.541 56.100 0.344 0.000 0.966 253 R CB -1.076 29.497 30.300 0.455 0.000 0.869 253 R HN 0.834 nan 8.270 nan 0.000 0.445 254 T N -4.214 110.475 114.554 0.225 0.000 3.144 254 T HA 0.333 4.684 4.350 0.000 0.000 0.249 254 T C 1.246 176.116 174.700 0.285 0.000 1.089 254 T CA 0.439 62.688 62.100 0.248 0.000 0.989 254 T CB 0.451 69.496 68.868 0.294 0.000 0.992 254 T HN 0.449 nan 8.240 nan 0.000 0.540 255 G N 0.864 109.811 108.800 0.246 0.000 2.259 255 G HA2 -0.159 3.801 3.960 0.000 0.000 0.217 255 G HA3 -0.159 3.801 3.960 0.000 0.000 0.217 255 G C -0.087 174.984 174.900 0.286 0.000 1.001 255 G CA -0.293 44.956 45.100 0.249 0.000 0.627 255 G HN 0.565 nan 8.290 nan 0.000 0.501 256 K N -0.024 120.479 120.400 0.172 0.000 2.259 256 K HA 0.667 4.987 4.320 0.000 0.000 0.249 256 K C 0.953 177.504 176.600 -0.081 0.000 0.942 256 K CA -0.938 55.383 56.287 0.058 0.000 0.816 256 K CB 1.787 34.075 32.500 -0.353 0.000 1.155 256 K HN 0.138 nan 8.250 nan 0.000 0.428 257 L N 1.353 122.499 121.223 -0.127 0.000 2.021 257 L HA -0.085 4.255 4.340 0.000 0.000 0.215 257 L C -0.179 176.031 176.870 -1.101 0.000 1.074 257 L CA 2.079 56.467 54.840 -0.754 0.000 0.760 257 L CB -0.090 41.672 42.059 -0.495 0.000 0.889 257 L HN 0.484 nan 8.230 nan 0.000 0.433 258 F N -2.462 117.371 119.950 -0.194 0.000 2.556 258 F HA 0.529 5.056 4.527 0.000 0.000 0.314 258 F C 1.001 176.737 175.800 -0.106 0.000 1.106 258 F CA -0.570 57.318 58.000 -0.187 0.000 0.911 258 F CB 1.128 40.008 39.000 -0.199 0.000 1.190 258 F HN -0.146 nan 8.300 nan 0.000 0.448 259 A N 0.623 123.531 122.820 0.146 0.000 2.024 259 A HA -0.165 4.156 4.320 0.000 0.000 0.220 259 A C 2.047 179.732 177.584 0.168 0.000 1.164 259 A CA 1.854 54.008 52.037 0.196 0.000 0.643 259 A CB -1.178 17.936 19.000 0.189 0.000 0.806 259 A HN 0.896 nan 8.150 nan 0.000 0.451 260 C N -0.463 118.913 119.300 0.127 0.000 2.410 260 C HA -0.127 4.333 4.460 0.000 0.000 0.281 260 C C 2.553 177.588 174.990 0.075 0.000 1.318 260 C CA 1.262 60.337 59.018 0.094 0.000 1.776 260 C CB -1.358 26.409 27.740 0.046 0.000 1.942 260 C HN 0.688 nan 8.230 nan 0.000 0.508 261 E N -0.689 119.534 120.200 0.040 0.000 2.077 261 E HA -0.204 4.146 4.350 0.000 0.000 0.193 261 E C 1.815 178.402 176.600 -0.022 0.000 0.989 261 E CA 0.936 57.329 56.400 -0.012 0.000 0.800 261 E CB -0.296 29.369 29.700 -0.059 0.000 0.746 261 E HN 0.717 nan 8.360 nan 0.000 0.452 262 H N -0.378 118.717 119.070 0.042 0.000 2.501 262 H HA -0.127 4.429 4.556 0.000 0.000 0.296 262 H C 1.236 176.579 175.328 0.024 0.000 1.115 262 H CA 1.431 57.491 56.048 0.019 0.000 1.242 262 H CB 0.070 29.828 29.762 -0.006 0.000 1.363 262 H HN 0.174 nan 8.280 nan 0.000 0.537 263 A N 0.386 123.288 122.820 0.137 0.000 2.571 263 A HA 0.100 4.421 4.320 0.000 0.000 0.274 263 A C 0.280 177.902 177.584 0.063 0.000 1.196 263 A CA -0.300 51.799 52.037 0.104 0.000 0.957 263 A CB 0.396 19.472 19.000 0.126 0.000 1.150 263 A HN 0.302 nan 8.150 nan 0.000 0.539 264 E N 0.191 120.420 120.200 0.048 0.000 2.103 264 E HA -0.247 4.104 4.350 0.000 0.000 0.186 264 E C -0.046 176.570 176.600 0.027 0.000 1.392 264 E CA 1.248 57.666 56.400 0.030 0.000 0.691 264 E CB -2.056 27.657 29.700 0.022 0.000 1.068 264 E HN 0.943 nan 8.360 nan 0.000 0.328 265 I N -3.650 116.939 120.570 0.032 0.000 3.108 265 I HA 0.829 4.999 4.170 0.000 0.000 0.312 265 I C -0.833 175.291 176.117 0.010 0.000 1.095 265 I CA -1.141 60.174 61.300 0.024 0.000 1.000 265 I CB 2.434 40.458 38.000 0.040 0.000 1.229 265 I HN 0.021 nan 8.210 nan 0.000 0.454 266 A N 3.152 125.970 122.820 -0.003 0.000 2.375 266 A HA 0.864 5.185 4.320 0.000 0.000 0.295 266 A C -2.852 174.711 177.584 -0.035 0.000 1.066 266 A CA -1.510 50.511 52.037 -0.028 0.000 0.722 266 A CB 0.645 19.624 19.000 -0.036 0.000 1.206 266 A HN 0.575 nan 8.150 nan 0.000 0.435 267 P HA 0.209 nan 4.420 nan 0.000 0.272 267 P C -0.027 177.222 177.300 -0.084 0.000 1.230 267 P CA -0.148 62.916 63.100 -0.060 0.000 0.788 267 P CB 0.837 32.490 31.700 -0.078 0.000 0.949 268 D N 0.092 120.436 120.400 -0.094 0.000 2.194 268 D HA 0.054 4.694 4.640 0.000 0.000 0.204 268 D C 0.595 176.800 176.300 -0.158 0.000 0.964 268 D CA 1.371 55.288 54.000 -0.139 0.000 0.846 268 D CB 0.361 41.058 40.800 -0.172 0.000 0.962 268 D HN 0.321 nan 8.370 nan 0.000 0.490 269 I N 0.963 121.450 120.570 -0.138 0.000 2.569 269 I HA 0.233 4.403 4.170 0.000 0.000 0.290 269 I C -1.296 174.745 176.117 -0.127 0.000 1.088 269 I CA -0.893 60.320 61.300 -0.144 0.000 1.047 269 I CB 2.921 40.830 38.000 -0.152 0.000 1.237 269 I HN -0.241 nan 8.210 nan 0.000 0.421 270 L N 6.916 128.058 121.223 -0.135 0.000 2.376 270 L HA 0.629 4.969 4.340 0.000 0.000 0.275 270 L C -1.047 175.753 176.870 -0.116 0.000 0.987 270 L CA -0.015 54.739 54.840 -0.143 0.000 0.828 270 L CB 1.345 43.279 42.059 -0.208 0.000 1.249 270 L HN 0.667 nan 8.230 nan 0.000 0.409 271 C N 5.699 124.944 119.300 -0.092 0.000 2.295 271 C HA 0.685 5.145 4.460 0.000 0.000 0.331 271 C C -0.045 174.935 174.990 -0.017 0.000 1.280 271 C CA -0.934 58.052 59.018 -0.053 0.000 1.746 271 C CB 0.189 27.897 27.740 -0.054 0.000 2.328 271 C HN 0.695 nan 8.230 nan 0.000 0.521 272 L N 2.923 124.169 121.223 0.038 0.000 2.362 272 L HA 0.895 5.235 4.340 0.000 0.000 0.271 272 L C 0.595 177.552 176.870 0.145 0.000 1.002 272 L CA 0.108 55.034 54.840 0.143 0.000 0.818 272 L CB 1.919 44.128 42.059 0.250 0.000 1.298 272 L HN 0.928 nan 8.230 nan 0.000 0.420 273 G N 0.148 109.051 108.800 0.172 0.000 2.694 273 G HA2 0.329 4.289 3.960 0.000 0.000 0.246 273 G HA3 0.329 4.289 3.960 0.000 0.000 0.246 273 G C -0.418 174.536 174.900 0.092 0.000 1.205 273 G CA -0.247 44.912 45.100 0.099 0.000 0.891 273 G HN 0.532 nan 8.290 nan 0.000 0.515 274 K N -1.053 119.382 120.400 0.059 0.000 6.244 274 K HA -0.404 3.916 4.320 0.000 0.000 0.320 274 K C 2.229 178.843 176.600 0.022 0.000 0.632 274 K CA 2.518 58.848 56.287 0.072 0.000 1.101 274 K CB -1.434 31.128 32.500 0.103 0.000 0.782 274 K HN 0.956 nan 8.250 nan 0.000 0.907 275 A N 0.962 123.800 122.820 0.031 0.000 2.172 275 A HA -0.048 4.272 4.320 0.000 0.000 0.216 275 A C 1.921 179.276 177.584 -0.382 0.000 1.154 275 A CA 1.421 53.388 52.037 -0.117 0.000 0.701 275 A CB -0.329 18.660 19.000 -0.018 0.000 0.789 275 A HN 0.404 nan 8.150 nan 0.000 0.465 276 L N 0.730 121.704 121.223 -0.416 0.000 2.034 276 L HA -0.197 4.143 4.340 0.000 0.000 0.217 276 L C 2.361 178.998 176.870 -0.389 0.000 1.077 276 L CA 2.865 57.329 54.840 -0.627 0.000 0.769 276 L CB -0.795 41.135 42.059 -0.216 0.000 0.890 276 L HN 0.528 nan 8.230 nan 0.000 0.435 277 T N -3.516 110.911 114.554 -0.212 0.000 3.163 277 T HA 0.386 4.736 4.350 0.000 0.000 0.252 277 T C 1.229 175.857 174.700 -0.120 0.000 1.056 277 T CA 0.149 62.167 62.100 -0.136 0.000 0.947 277 T CB -0.587 68.234 68.868 -0.078 0.000 1.016 277 T HN 0.713 nan 8.240 nan 0.000 0.554 278 G N 1.121 109.814 108.800 -0.178 0.000 2.249 278 G HA2 0.049 4.010 3.960 0.000 0.000 0.273 278 G HA3 0.049 4.010 3.960 0.000 0.000 0.273 278 G C 1.016 175.814 174.900 -0.169 0.000 1.036 278 G CA 0.134 45.127 45.100 -0.178 0.000 0.824 278 G HN 1.787 nan 8.290 nan 0.000 0.504 279 G N -1.596 107.123 108.800 -0.136 0.000 2.249 279 G HA2 -0.068 3.892 3.960 0.000 0.000 0.273 279 G HA3 -0.068 3.892 3.960 0.000 0.000 0.273 279 G C 1.282 176.155 174.900 -0.045 0.000 1.036 279 G CA 1.816 46.866 45.100 -0.083 0.000 0.824 279 G HN 2.158 nan 8.290 nan 0.000 0.504 280 T N -3.219 111.315 114.554 -0.034 0.000 3.031 280 T HA 0.522 4.872 4.350 0.000 0.000 0.254 280 T C 1.085 175.786 174.700 0.001 0.000 1.060 280 T CA 1.428 63.524 62.100 -0.006 0.000 1.135 280 T CB 0.030 68.892 68.868 -0.011 0.000 0.896 280 T HN 1.526 nan 8.240 nan 0.000 0.472 281 M N -0.765 118.829 119.600 -0.010 0.000 2.895 281 M HA 0.481 4.961 4.480 0.000 0.000 0.271 281 M C -1.195 175.096 176.300 -0.015 0.000 1.174 281 M CA -0.925 54.367 55.300 -0.014 0.000 0.816 281 M CB 1.556 34.137 32.600 -0.032 0.000 1.647 281 M HN -0.179 nan 8.290 nan 0.000 0.506 282 T N 1.553 116.096 114.554 -0.018 0.000 2.884 282 T HA 0.662 5.012 4.350 0.000 0.000 0.298 282 T C -1.145 173.546 174.700 -0.015 0.000 0.998 282 T CA -0.059 62.036 62.100 -0.008 0.000 1.124 282 T CB 0.260 69.126 68.868 -0.005 0.000 0.931 282 T HN 0.638 nan 8.240 nan 0.000 0.531 283 L N 3.992 125.215 121.223 0.000 0.000 2.731 283 L HA 0.607 4.947 4.340 0.000 0.000 0.256 283 L C -0.958 175.929 176.870 0.027 0.000 0.947 283 L CA -0.175 54.670 54.840 0.008 0.000 0.914 283 L CB 1.826 43.880 42.059 -0.009 0.000 1.470 283 L HN 0.796 nan 8.230 nan 0.000 0.421 284 S N 2.373 118.103 115.700 0.049 0.000 2.697 284 S HA 1.069 5.539 4.470 0.000 0.000 0.289 284 S C -0.974 173.680 174.600 0.089 0.000 1.149 284 S CA -0.210 58.032 58.200 0.070 0.000 0.850 284 S CB 1.949 65.189 63.200 0.067 0.000 1.151 284 S HN 1.767 nan 8.310 nan 0.000 0.491 285 A N 0.431 123.311 122.820 0.099 0.000 2.517 285 A HA 0.749 5.070 4.320 0.000 0.000 0.297 285 A C -0.830 176.801 177.584 0.078 0.000 1.050 285 A CA -0.656 51.445 52.037 0.106 0.000 0.694 285 A CB 1.557 20.618 19.000 0.102 0.000 1.277 285 A HN 0.791 nan 8.150 nan 0.000 0.400 286 T N 2.509 117.118 114.554 0.092 0.000 2.809 286 T HA 0.578 4.928 4.350 0.000 0.000 0.284 286 T C -0.771 173.934 174.700 0.009 0.000 0.992 286 T CA -0.117 61.994 62.100 0.018 0.000 0.957 286 T CB 0.492 69.348 68.868 -0.019 0.000 0.942 286 T HN 0.431 nan 8.240 nan 0.000 0.439 287 L N 2.524 123.717 121.223 -0.050 0.000 2.331 287 L HA 0.854 5.194 4.340 0.000 0.000 0.275 287 L C 0.576 177.384 176.870 -0.104 0.000 1.022 287 L CA -0.169 54.632 54.840 -0.064 0.000 0.812 287 L CB 2.132 44.137 42.059 -0.089 0.000 1.257 287 L HN 0.626 nan 8.230 nan 0.000 0.435 288 T N -0.859 113.634 114.554 -0.101 0.000 2.731 288 T HA 0.539 4.890 4.350 0.000 0.000 0.300 288 T C -0.747 173.888 174.700 -0.109 0.000 1.283 288 T CA -0.182 61.839 62.100 -0.131 0.000 1.005 288 T CB 1.322 70.085 68.868 -0.176 0.000 1.420 288 T HN 0.755 nan 8.240 nan 0.000 0.503 289 T N 0.117 114.597 114.554 -0.125 0.000 2.882 289 T HA 0.395 4.745 4.350 0.000 0.000 0.287 289 T C 1.259 175.913 174.700 -0.076 0.000 1.014 289 T CA -0.427 61.615 62.100 -0.096 0.000 1.049 289 T CB 1.068 69.872 68.868 -0.108 0.000 1.001 289 T HN 0.653 nan 8.240 nan 0.000 0.525 290 R N 0.658 121.128 120.500 -0.049 0.000 2.091 290 R HA -0.144 4.197 4.340 0.000 0.000 0.238 290 R C 2.345 178.632 176.300 -0.023 0.000 1.136 290 R CA 2.064 58.146 56.100 -0.031 0.000 0.959 290 R CB -0.676 29.612 30.300 -0.021 0.000 0.856 290 R HN 0.905 nan 8.270 nan 0.000 0.437 291 E N -0.314 119.873 120.200 -0.022 0.000 2.070 291 E HA -0.161 4.189 4.350 0.000 0.000 0.197 291 E C 1.704 178.345 176.600 0.068 0.000 1.004 291 E CA 2.067 58.476 56.400 0.015 0.000 0.805 291 E CB -0.356 29.351 29.700 0.012 0.000 0.744 291 E HN 0.205 nan 8.360 nan 0.000 0.451 292 V N 0.872 120.771 119.914 -0.026 0.000 2.270 292 V HA -0.195 3.925 4.120 0.000 0.000 0.245 292 V C 2.474 178.571 176.094 0.006 0.000 1.043 292 V CA 1.876 64.157 62.300 -0.033 0.000 1.014 292 V CB -1.073 30.575 31.823 -0.292 0.000 0.645 292 V HN 0.499 nan 8.190 nan 0.000 0.447 293 A N -0.609 122.180 122.820 -0.051 0.000 1.933 293 A HA -0.242 4.078 4.320 0.000 0.000 0.218 293 A C 2.182 179.767 177.584 0.001 0.000 1.175 293 A CA 1.958 53.970 52.037 -0.041 0.000 0.628 293 A CB -0.425 18.552 19.000 -0.038 0.000 0.814 293 A HN 0.639 nan 8.150 nan 0.000 0.444 294 E N -1.036 119.167 120.200 0.004 0.000 2.046 294 E HA -0.101 4.249 4.350 0.000 0.000 0.190 294 E C 2.144 178.742 176.600 -0.003 0.000 0.982 294 E CA 1.386 57.789 56.400 0.004 0.000 0.800 294 E CB -0.331 29.369 29.700 -0.001 0.000 0.756 294 E HN 0.565 nan 8.360 nan 0.000 0.449 295 T N 1.907 116.456 114.554 -0.008 0.000 2.597 295 T HA -0.224 4.126 4.350 0.000 0.000 0.267 295 T C 1.994 176.659 174.700 -0.059 0.000 1.053 295 T CA 1.391 63.445 62.100 -0.076 0.000 1.165 295 T CB -0.369 68.391 68.868 -0.180 0.000 0.863 295 T HN 0.106 nan 8.240 nan 0.000 0.427 296 I N 0.672 121.239 120.570 -0.005 0.000 2.118 296 I HA -0.230 3.940 4.170 0.000 0.000 0.241 296 I C 2.813 178.960 176.117 0.051 0.000 1.070 296 I CA 1.239 62.560 61.300 0.035 0.000 1.327 296 I CB -0.408 37.636 38.000 0.073 0.000 1.034 296 I HN 0.192 nan 8.210 nan 0.000 0.405 297 S N 0.504 116.236 115.700 0.053 0.000 2.356 297 S HA -0.197 4.274 4.470 0.000 0.000 0.223 297 S C 1.759 176.375 174.600 0.026 0.000 1.032 297 S CA 1.532 59.764 58.200 0.054 0.000 1.005 297 S CB -0.395 62.835 63.200 0.051 0.000 0.867 297 S HN 0.430 nan 8.310 nan 0.000 0.449 298 N N 1.765 120.469 118.700 0.005 0.000 2.571 298 N HA 0.033 4.773 4.740 0.000 0.000 0.189 298 N C 0.680 176.181 175.510 -0.015 0.000 1.154 298 N CA 0.252 53.298 53.050 -0.007 0.000 0.907 298 N CB -0.465 38.012 38.487 -0.017 0.000 0.977 298 N HN 0.352 nan 8.380 nan 0.000 0.449 299 G N -0.187 108.606 108.800 -0.011 0.000 2.525 299 G HA2 -0.005 3.955 3.960 0.000 0.000 0.276 299 G HA3 -0.005 3.955 3.960 0.000 0.000 0.276 299 G C 0.566 175.466 174.900 -0.001 0.000 1.388 299 G CA -0.353 44.738 45.100 -0.015 0.000 1.050 299 G HN 0.272 nan 8.290 nan 0.000 0.520 300 E N -0.930 119.271 120.200 0.002 0.000 2.158 300 E HA -0.017 4.333 4.350 0.000 0.000 0.191 300 E C 2.657 179.265 176.600 0.012 0.000 0.982 300 E CA 0.664 57.067 56.400 0.005 0.000 0.823 300 E CB -0.057 29.646 29.700 0.004 0.000 0.766 300 E HN 0.412 nan 8.360 nan 0.000 0.468 301 A N 0.106 122.939 122.820 0.021 0.000 2.121 301 A HA 0.022 4.342 4.320 0.000 0.000 0.218 301 A C 1.889 179.489 177.584 0.027 0.000 1.154 301 A CA 1.438 53.490 52.037 0.024 0.000 0.679 301 A CB -0.523 18.498 19.000 0.035 0.000 0.795 301 A HN 0.434 nan 8.150 nan 0.000 0.458 302 G N -2.246 106.572 108.800 0.030 0.000 2.205 302 G HA2 -0.313 3.647 3.960 0.000 0.000 0.261 302 G HA3 -0.313 3.647 3.960 0.000 0.000 0.261 302 G C 0.583 175.512 174.900 0.049 0.000 0.980 302 G CA 0.759 45.877 45.100 0.030 0.000 0.632 302 G HN 2.145 nan 8.290 nan 0.000 0.533 303 C N -3.060 116.284 119.300 0.073 0.000 3.216 303 C HA 0.692 5.152 4.460 0.000 0.000 0.346 303 C C -0.284 174.817 174.990 0.185 0.000 1.384 303 C CA -1.448 57.640 59.018 0.117 0.000 1.208 303 C CB 0.681 28.477 27.740 0.093 0.000 1.483 303 C HN 1.272 nan 8.230 nan 0.000 0.453 304 F N 2.882 122.878 119.950 0.077 0.000 2.472 304 F HA 0.591 5.118 4.527 0.001 0.000 0.364 304 F C 0.594 176.459 175.800 0.109 0.000 1.090 304 F CA -1.133 56.916 58.000 0.082 0.000 1.188 304 F CB 0.852 39.910 39.000 0.097 0.000 1.105 304 F HN 0.573 nan 8.300 nan 0.000 0.536 305 M N 7.557 126.878 119.600 -0.465 0.000 3.237 305 M HA 0.141 4.622 4.480 0.000 0.000 0.266 305 M C -1.066 174.916 176.300 -0.530 0.000 1.456 305 M CA 0.473 55.550 55.300 -0.371 0.000 1.593 305 M CB -1.553 30.936 32.600 -0.184 0.000 1.129 305 M HN 0.737 nan 8.290 nan 0.000 0.547 306 H N -0.817 117.927 119.070 -0.544 0.000 3.094 306 H HA 0.560 5.116 4.556 0.001 0.000 0.335 306 H C -0.656 174.731 175.328 0.099 0.000 1.254 306 H CA -0.269 55.567 56.048 -0.354 0.000 1.240 306 H CB 1.672 30.985 29.762 -0.748 0.000 1.936 306 H HN 0.569 nan 8.280 nan 0.000 0.536 307 G N 4.011 112.917 108.800 0.177 0.000 3.411 307 G HA2 0.236 4.196 3.960 0.000 0.000 0.298 307 G HA3 0.236 4.196 3.960 0.000 0.000 0.298 307 G C -3.091 171.912 174.900 0.171 0.000 3.379 307 G CA -0.854 44.414 45.100 0.280 0.000 0.608 307 G HN 0.398 nan 8.290 nan 0.000 0.292 308 P HA 0.289 nan 4.420 nan 0.000 0.271 308 P C 1.358 178.734 177.300 0.126 0.000 1.218 308 P CA -0.181 63.034 63.100 0.192 0.000 0.780 308 P CB 1.075 32.938 31.700 0.273 0.000 0.901 309 T N 0.779 115.371 114.554 0.063 0.000 2.699 309 T HA -0.149 4.201 4.350 0.000 0.000 0.268 309 T C 0.890 175.499 174.700 -0.153 0.000 1.036 309 T CA 1.627 63.678 62.100 -0.081 0.000 1.147 309 T CB -0.637 68.108 68.868 -0.206 0.000 0.862 309 T HN 0.349 nan 8.240 nan 0.000 0.446 310 F N 0.572 120.535 119.950 0.023 0.000 2.645 310 F HA 0.434 4.961 4.527 0.001 0.000 0.300 310 F C 0.822 176.646 175.800 0.040 0.000 1.115 310 F CA -0.644 57.330 58.000 -0.043 0.000 1.355 310 F CB -0.617 38.268 39.000 -0.192 0.000 1.026 310 F HN 0.099 nan 8.300 nan 0.000 0.536 311 M N 0.354 120.052 119.600 0.164 0.000 2.243 311 M HA 0.097 4.578 4.480 0.000 0.000 0.365 311 M C 1.377 177.552 176.300 -0.209 0.000 1.327 311 M CA 1.513 56.823 55.300 0.017 0.000 0.918 311 M CB 0.083 32.703 32.600 0.034 0.000 1.894 311 M HN 0.518 nan 8.290 nan 0.000 0.473 312 G N 3.349 111.921 108.800 -0.380 0.000 2.168 312 G HA2 -0.344 3.616 3.960 0.000 0.000 0.257 312 G HA3 -0.344 3.616 3.960 0.000 0.000 0.257 312 G C 0.001 174.813 174.900 -0.147 0.000 0.997 312 G CA 0.579 45.292 45.100 -0.646 0.000 0.708 312 G HN 0.994 nan 8.290 nan 0.000 0.520 313 N N 0.997 119.725 118.700 0.047 0.000 2.160 313 N HA 0.137 4.877 4.740 0.000 0.000 0.283 313 N C -0.166 175.385 175.510 0.069 0.000 1.363 313 N CA -0.151 53.018 53.050 0.198 0.000 0.848 313 N CB 0.630 39.206 38.487 0.148 0.000 1.127 313 N HN 0.165 nan 8.380 nan 0.000 0.493 314 P HA -0.221 nan 4.420 nan 0.000 0.215 314 P C 1.498 178.773 177.300 -0.042 0.000 1.163 314 P CA 0.789 63.782 63.100 -0.180 0.000 0.894 314 P CB 0.085 31.570 31.700 -0.358 0.000 0.791 315 L N -0.463 120.753 121.223 -0.011 0.000 2.012 315 L HA -0.169 4.171 4.340 0.000 0.000 0.210 315 L C 2.269 179.135 176.870 -0.007 0.000 1.073 315 L CA 2.308 57.144 54.840 -0.005 0.000 0.748 315 L CB -1.618 40.441 42.059 0.000 0.000 0.891 315 L HN -0.102 nan 8.230 nan 0.000 0.431 316 A N -1.672 121.144 122.820 -0.006 0.000 1.902 316 A HA -0.233 4.087 4.320 0.000 0.000 0.217 316 A C 2.404 179.982 177.584 -0.010 0.000 1.181 316 A CA 1.758 53.786 52.037 -0.015 0.000 0.623 316 A CB -1.469 17.519 19.000 -0.019 0.000 0.818 316 A HN 0.622 nan 8.150 nan 0.000 0.443 317 C N -1.064 118.240 119.300 0.007 0.000 2.425 317 C HA 0.039 4.499 4.460 0.000 0.000 0.277 317 C C 3.274 178.274 174.990 0.016 0.000 1.280 317 C CA 0.897 59.927 59.018 0.020 0.000 1.744 317 C CB -1.261 26.518 27.740 0.065 0.000 1.989 317 C HN 0.695 nan 8.230 nan 0.000 0.491 318 A N -0.013 122.814 122.820 0.012 0.000 1.970 318 A HA 0.240 4.560 4.320 0.000 0.000 0.216 318 A C 2.304 179.885 177.584 -0.006 0.000 1.170 318 A CA 1.613 53.655 52.037 0.009 0.000 0.645 318 A CB -0.638 18.366 19.000 0.007 0.000 0.816 318 A HN 0.530 nan 8.150 nan 0.000 0.447 319 A N 0.147 122.959 122.820 -0.014 0.000 1.873 319 A HA 0.198 4.518 4.320 0.000 0.000 0.215 319 A C 2.498 180.057 177.584 -0.041 0.000 1.186 319 A CA 1.904 53.926 52.037 -0.025 0.000 0.616 319 A CB -1.036 17.948 19.000 -0.026 0.000 0.823 319 A HN 0.993 nan 8.150 nan 0.000 0.442 320 A N 0.336 123.129 122.820 -0.045 0.000 1.908 320 A HA -0.226 4.094 4.320 0.000 0.000 0.218 320 A C 1.952 179.505 177.584 -0.051 0.000 1.181 320 A CA 1.895 53.890 52.037 -0.071 0.000 0.627 320 A CB -0.681 18.281 19.000 -0.064 0.000 0.818 320 A HN 0.545 nan 8.150 nan 0.000 0.445 321 N N 0.407 119.096 118.700 -0.019 0.000 2.084 321 N HA -0.126 4.614 4.740 0.000 0.000 0.190 321 N C 1.932 177.431 175.510 -0.017 0.000 1.030 321 N CA 1.657 54.706 53.050 -0.002 0.000 0.849 321 N CB -0.619 37.877 38.487 0.015 0.000 1.012 321 N HN 0.475 nan 8.380 nan 0.000 0.423 322 A N 0.340 123.141 122.820 -0.031 0.000 1.877 322 A HA -0.143 4.177 4.320 0.000 0.000 0.216 322 A C 2.469 179.985 177.584 -0.113 0.000 1.186 322 A CA 2.071 54.075 52.037 -0.055 0.000 0.620 322 A CB -1.028 17.943 19.000 -0.049 0.000 0.822 322 A HN 0.351 nan 8.150 nan 0.000 0.443 323 S N -0.364 115.275 115.700 -0.103 0.000 2.370 323 S HA -0.136 4.334 4.470 0.000 0.000 0.226 323 S C 1.923 176.500 174.600 -0.038 0.000 1.033 323 S CA 1.645 59.797 58.200 -0.080 0.000 1.011 323 S CB -0.522 62.686 63.200 0.013 0.000 0.852 323 S HN 0.470 nan 8.310 nan 0.000 0.457 324 L N 0.983 122.187 121.223 -0.033 0.000 2.141 324 L HA 0.034 4.375 4.340 0.000 0.000 0.209 324 L C 2.942 179.832 176.870 0.033 0.000 1.094 324 L CA 0.938 55.791 54.840 0.022 0.000 0.763 324 L CB -0.641 41.450 42.059 0.053 0.000 0.908 324 L HN 0.420 nan 8.230 nan 0.000 0.437 325 A N 0.468 123.287 122.820 -0.001 0.000 1.933 325 A HA -0.163 4.158 4.320 0.000 0.000 0.218 325 A C 2.210 179.792 177.584 -0.002 0.000 1.175 325 A CA 1.447 53.489 52.037 0.007 0.000 0.628 325 A CB -0.581 18.415 19.000 -0.006 0.000 0.814 325 A HN 0.362 nan 8.150 nan 0.000 0.444 326 I N -0.398 120.123 120.570 -0.082 0.000 2.252 326 I HA -0.230 3.941 4.170 0.000 0.000 0.245 326 I C 2.220 178.378 176.117 0.068 0.000 1.102 326 I CA 0.973 62.210 61.300 -0.105 0.000 1.385 326 I CB -0.289 37.426 38.000 -0.475 0.000 1.064 326 I HN 0.265 nan 8.210 nan 0.000 0.414 327 L N 0.271 121.569 121.223 0.125 0.000 2.201 327 L HA -0.181 4.159 4.340 0.000 0.000 0.212 327 L C 2.384 179.426 176.870 0.287 0.000 1.105 327 L CA 1.219 56.215 54.840 0.260 0.000 0.775 327 L CB -0.599 41.526 42.059 0.110 0.000 0.913 327 L HN 0.279 nan 8.230 nan 0.000 0.440 328 E N -0.035 120.268 120.200 0.171 0.000 2.160 328 E HA -0.225 4.125 4.350 0.000 0.000 0.195 328 E C 2.280 178.963 176.600 0.138 0.000 0.991 328 E CA 1.473 57.963 56.400 0.150 0.000 0.810 328 E CB -0.086 29.672 29.700 0.097 0.000 0.742 328 E HN 0.510 nan 8.360 nan 0.000 0.466 329 S N -0.439 115.336 115.700 0.125 0.000 2.440 329 S HA -0.110 4.361 4.470 0.000 0.000 0.238 329 S C 1.818 176.467 174.600 0.082 0.000 1.010 329 S CA 1.170 59.425 58.200 0.091 0.000 0.972 329 S CB -0.271 62.978 63.200 0.083 0.000 0.774 329 S HN 0.449 nan 8.310 nan 0.000 0.501 330 G N 0.968 109.856 108.800 0.146 0.000 2.205 330 G HA2 -0.293 3.668 3.960 0.000 0.000 0.261 330 G HA3 -0.293 3.668 3.960 0.000 0.000 0.261 330 G C 0.479 175.251 174.900 -0.213 0.000 0.980 330 G CA 0.516 45.617 45.100 0.002 0.000 0.632 330 G HN 0.542 nan 8.290 nan 0.000 0.533 331 D N 0.329 120.709 120.400 -0.034 0.000 2.190 331 D HA -0.128 4.512 4.640 0.000 0.000 0.200 331 D C 2.316 178.552 176.300 -0.106 0.000 0.992 331 D CA 1.511 55.478 54.000 -0.055 0.000 0.854 331 D CB -0.562 40.275 40.800 0.062 0.000 0.936 331 D HN 0.868 nan 8.370 nan 0.000 0.462 332 W N 1.669 122.970 121.300 0.002 0.000 2.331 332 W HA -0.230 4.430 4.660 0.001 0.000 0.291 332 W C 1.436 177.844 176.519 -0.186 0.000 1.214 332 W CA 0.696 57.980 57.345 -0.101 0.000 1.228 332 W CB -1.089 28.317 29.460 -0.090 0.000 1.135 332 W HN 0.104 nan 8.180 nan 0.000 0.537 333 Q N 0.690 119.729 119.800 -1.269 0.000 2.096 333 Q HA -0.282 4.058 4.340 0.000 0.000 0.204 333 Q C 2.319 178.026 176.000 -0.488 0.000 0.982 333 Q CA 2.380 57.456 55.803 -1.211 0.000 0.850 333 Q CB -0.398 27.611 28.738 -1.215 0.000 0.901 333 Q HN 0.275 nan 8.270 nan 0.000 0.422 334 Q N 0.362 119.959 119.800 -0.339 0.000 2.297 334 Q HA -0.044 4.296 4.340 0.000 0.000 0.203 334 Q C 1.758 177.694 176.000 -0.107 0.000 0.931 334 Q CA 0.995 56.689 55.803 -0.182 0.000 0.885 334 Q CB 0.293 28.946 28.738 -0.142 0.000 0.991 334 Q HN 0.307 nan 8.270 nan 0.000 0.498 335 Q N -0.826 118.921 119.800 -0.087 0.000 2.061 335 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 335 Q C 1.969 177.957 176.000 -0.021 0.000 0.984 335 Q CA 1.932 57.728 55.803 -0.011 0.000 0.846 335 Q CB -0.036 28.741 28.738 0.064 0.000 0.902 335 Q HN 0.254 nan 8.270 nan 0.000 0.421 336 V N 0.601 120.465 119.914 -0.084 0.000 2.307 336 V HA -0.262 3.858 4.120 0.000 0.000 0.245 336 V C 2.239 178.319 176.094 -0.024 0.000 1.045 336 V CA 1.710 63.969 62.300 -0.067 0.000 1.024 336 V CB -0.997 30.774 31.823 -0.087 0.000 0.651 336 V HN 0.422 nan 8.190 nan 0.000 0.449 337 A N 0.052 122.841 122.820 -0.052 0.000 1.917 337 A HA -0.297 4.023 4.320 0.000 0.000 0.219 337 A C 1.956 179.530 177.584 -0.018 0.000 1.182 337 A CA 2.312 54.327 52.037 -0.036 0.000 0.633 337 A CB -0.671 18.289 19.000 -0.066 0.000 0.819 337 A HN 0.559 nan 8.150 nan 0.000 0.448 338 D N -0.232 120.157 120.400 -0.019 0.000 2.117 338 D HA -0.074 4.567 4.640 0.000 0.000 0.198 338 D C 1.804 178.110 176.300 0.010 0.000 0.982 338 D CA 0.996 54.993 54.000 -0.005 0.000 0.828 338 D CB -0.351 40.447 40.800 -0.003 0.000 0.967 338 D HN 0.523 nan 8.370 nan 0.000 0.464 339 I N 0.897 121.479 120.570 0.020 0.000 2.286 339 I HA -0.227 3.944 4.170 0.000 0.000 0.248 339 I C 2.397 178.531 176.117 0.028 0.000 1.115 339 I CA 1.046 62.367 61.300 0.034 0.000 1.392 339 I CB -0.097 37.939 38.000 0.060 0.000 1.065 339 I HN 0.014 nan 8.210 nan 0.000 0.418 340 E N 0.634 120.849 120.200 0.025 0.000 2.106 340 E HA -0.177 4.173 4.350 0.000 0.000 0.192 340 E C 2.278 178.888 176.600 0.017 0.000 0.984 340 E CA 1.274 57.689 56.400 0.024 0.000 0.806 340 E CB 0.213 29.929 29.700 0.025 0.000 0.750 340 E HN 0.279 nan 8.360 nan 0.000 0.458 341 V N 1.011 120.932 119.914 0.012 0.000 2.307 341 V HA -0.268 3.852 4.120 0.000 0.000 0.245 341 V C 2.579 178.679 176.094 0.011 0.000 1.045 341 V CA 2.193 64.499 62.300 0.009 0.000 1.024 341 V CB -0.683 31.143 31.823 0.004 0.000 0.651 341 V HN 0.358 nan 8.190 nan 0.000 0.449 342 Q N -0.328 119.479 119.800 0.012 0.000 2.096 342 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 342 Q C 2.245 178.253 176.000 0.012 0.000 0.982 342 Q CA 1.874 57.684 55.803 0.012 0.000 0.850 342 Q CB -0.189 28.557 28.738 0.013 0.000 0.901 342 Q HN 0.606 nan 8.270 nan 0.000 0.422 343 L N 0.001 121.232 121.223 0.014 0.000 2.017 343 L HA -0.218 4.122 4.340 0.000 0.000 0.208 343 L C 2.768 179.646 176.870 0.015 0.000 1.073 343 L CA 1.385 56.233 54.840 0.014 0.000 0.745 343 L CB -0.441 41.628 42.059 0.017 0.000 0.894 343 L HN 0.231 nan 8.230 nan 0.000 0.432 344 R N -0.116 120.393 120.500 0.015 0.000 2.096 344 R HA -0.223 4.117 4.340 0.000 0.000 0.240 344 R C 2.193 178.501 176.300 0.014 0.000 1.139 344 R CA 1.816 57.925 56.100 0.014 0.000 0.952 344 R CB -0.377 29.930 30.300 0.013 0.000 0.854 344 R HN 0.462 nan 8.270 nan 0.000 0.436 345 E N 0.479 120.687 120.200 0.013 0.000 2.047 345 E HA -0.178 4.173 4.350 0.000 0.000 0.191 345 E C 2.074 178.683 176.600 0.014 0.000 0.987 345 E CA 1.096 57.503 56.400 0.012 0.000 0.799 345 E CB 0.130 29.836 29.700 0.011 0.000 0.752 345 E HN 0.352 nan 8.360 nan 0.000 0.449 346 Q N -0.285 119.523 119.800 0.014 0.000 2.378 346 Q HA 0.009 4.349 4.340 0.000 0.000 0.205 346 Q C 1.881 177.893 176.000 0.020 0.000 0.954 346 Q CA 0.494 56.306 55.803 0.016 0.000 0.901 346 Q CB 0.338 29.084 28.738 0.013 0.000 0.981 346 Q HN 0.295 nan 8.270 nan 0.000 0.483 347 L N -0.587 120.648 121.223 0.019 0.000 2.513 347 L HA 0.145 4.486 4.340 0.000 0.000 0.222 347 L C 2.271 179.155 176.870 0.024 0.000 1.096 347 L CA 0.123 54.978 54.840 0.024 0.000 0.857 347 L CB -0.291 41.782 42.059 0.023 0.000 1.026 347 L HN 0.137 nan 8.230 nan 0.000 0.469 348 A N 1.687 124.519 122.820 0.020 0.000 1.915 348 A HA -0.202 4.119 4.320 0.000 0.000 0.220 348 A C -0.186 177.409 177.584 0.018 0.000 1.198 348 A CA 2.133 54.181 52.037 0.018 0.000 0.647 348 A CB -1.901 17.108 19.000 0.015 0.000 0.825 348 A HN 0.279 nan 8.150 nan 0.000 0.456 349 P HA -0.032 nan 4.420 nan 0.000 0.222 349 P C 1.348 178.661 177.300 0.022 0.000 1.147 349 P CA 1.411 64.523 63.100 0.020 0.000 0.790 349 P CB -0.127 31.587 31.700 0.024 0.000 0.780 350 A N -0.189 122.647 122.820 0.028 0.000 2.172 350 A HA -0.140 4.181 4.320 0.000 0.000 0.216 350 A C 2.086 179.680 177.584 0.018 0.000 1.154 350 A CA 0.965 53.021 52.037 0.031 0.000 0.701 350 A CB -0.922 18.105 19.000 0.044 0.000 0.789 350 A HN 0.122 nan 8.150 nan 0.000 0.465 351 R N -0.353 120.156 120.500 0.014 0.000 2.276 351 R HA -0.020 4.321 4.340 0.000 0.000 0.203 351 R C 0.308 176.609 176.300 0.001 0.000 1.017 351 R CA 0.921 57.025 56.100 0.007 0.000 1.010 351 R CB 0.042 30.347 30.300 0.009 0.000 0.900 351 R HN 0.419 nan 8.270 nan 0.000 0.469 352 D N 0.212 120.613 120.400 0.002 0.000 2.360 352 D HA 0.076 4.716 4.640 0.000 0.000 0.210 352 D C 0.180 176.473 176.300 -0.011 0.000 1.047 352 D CA 0.215 54.214 54.000 -0.003 0.000 0.854 352 D CB 0.399 41.199 40.800 0.000 0.000 0.936 352 D HN 0.115 nan 8.370 nan 0.000 0.514 353 A N 1.218 124.031 122.820 -0.011 0.000 2.354 353 A HA 0.145 4.465 4.320 0.000 0.000 0.269 353 A C 1.376 178.930 177.584 -0.049 0.000 1.109 353 A CA -0.367 51.655 52.037 -0.025 0.000 0.800 353 A CB 0.766 19.759 19.000 -0.012 0.000 1.045 353 A HN 0.076 nan 8.150 nan 0.000 0.489 354 E N 2.158 122.315 120.200 -0.072 0.000 2.204 354 E HA -0.158 4.192 4.350 0.000 0.000 0.194 354 E C 0.567 177.082 176.600 -0.141 0.000 0.989 354 E CA 1.096 57.440 56.400 -0.093 0.000 0.824 354 E CB -0.095 29.546 29.700 -0.098 0.000 0.756 354 E HN 0.637 nan 8.360 nan 0.000 0.477 355 M N 1.099 120.572 119.600 -0.210 0.000 2.561 355 M HA 0.157 4.637 4.480 0.000 0.000 0.238 355 M C 0.098 176.270 176.300 -0.214 0.000 1.131 355 M CA 0.088 55.169 55.300 -0.364 0.000 1.046 355 M CB 0.549 32.684 32.600 -0.775 0.000 1.532 355 M HN -0.137 nan 8.290 nan 0.000 0.497 356 V N 0.914 120.768 119.914 -0.099 0.000 2.406 356 V HA 0.380 4.500 4.120 0.000 0.000 0.272 356 V C 1.209 177.291 176.094 -0.021 0.000 1.043 356 V CA -0.167 62.113 62.300 -0.033 0.000 0.915 356 V CB 1.099 32.918 31.823 -0.006 0.000 0.988 356 V HN 0.375 nan 8.190 nan 0.000 0.466 357 A N 3.812 126.628 122.820 -0.007 0.000 2.044 357 A HA 0.279 4.599 4.320 0.000 0.000 0.213 357 A C 0.596 178.178 177.584 -0.002 0.000 1.169 357 A CA 0.812 52.845 52.037 -0.008 0.000 0.724 357 A CB 0.049 19.044 19.000 -0.008 0.000 0.840 357 A HN 0.807 nan 8.150 nan 0.000 0.463 358 D N -3.024 117.379 120.400 0.006 0.000 2.720 358 D HA 0.398 5.038 4.640 0.000 0.000 0.239 358 D C -1.860 174.450 176.300 0.016 0.000 1.218 358 D CA -0.179 53.827 54.000 0.009 0.000 0.748 358 D CB 1.546 42.350 40.800 0.006 0.000 1.387 358 D HN -0.045 nan 8.370 nan 0.000 0.438 359 V N 3.036 122.960 119.914 0.017 0.000 2.483 359 V HA 0.706 4.826 4.120 0.000 0.000 0.297 359 V C -0.459 175.647 176.094 0.019 0.000 1.027 359 V CA -0.635 61.678 62.300 0.021 0.000 0.855 359 V CB 1.584 33.420 31.823 0.022 0.000 0.995 359 V HN 0.628 nan 8.190 nan 0.000 0.424 360 R N 3.480 123.992 120.500 0.020 0.000 2.725 360 R HA 0.944 5.284 4.340 0.000 0.000 0.277 360 R C -2.188 174.124 176.300 0.019 0.000 0.987 360 R CA -0.768 55.343 56.100 0.018 0.000 0.901 360 R CB 2.394 32.704 30.300 0.017 0.000 1.207 360 R HN 0.329 nan 8.270 nan 0.000 0.463 361 V N 2.723 122.647 119.914 0.016 0.000 2.888 361 V HA 0.578 4.698 4.120 0.000 0.000 0.309 361 V C -1.452 174.648 176.094 0.011 0.000 1.114 361 V CA -0.862 61.449 62.300 0.018 0.000 0.940 361 V CB 2.005 33.840 31.823 0.018 0.000 1.021 361 V HN 0.735 nan 8.190 nan 0.000 0.426 362 L N 4.108 125.344 121.223 0.020 0.000 2.562 362 L HA 0.845 5.185 4.340 0.000 0.000 0.266 362 L C 0.233 177.136 176.870 0.054 0.000 0.949 362 L CA 1.299 56.148 54.840 0.015 0.000 0.879 362 L CB 1.363 43.413 42.059 -0.015 0.000 1.278 362 L HN 1.208 nan 8.230 nan 0.000 0.404 363 G N 3.810 112.649 108.800 0.065 0.000 2.582 363 G HA2 -0.122 3.838 3.960 0.000 0.000 0.288 363 G HA3 -0.122 3.838 3.960 0.000 0.000 0.288 363 G C 0.530 175.480 174.900 0.084 0.000 1.247 363 G CA 0.354 45.510 45.100 0.093 0.000 0.972 363 G HN 1.947 nan 8.290 nan 0.000 0.557 364 A N -0.056 122.834 122.820 0.116 0.000 2.840 364 A HA 0.628 4.948 4.320 0.000 0.000 0.269 364 A C 0.516 178.154 177.584 0.089 0.000 1.439 364 A CA 0.301 52.415 52.037 0.128 0.000 1.083 364 A CB -0.675 18.468 19.000 0.240 0.000 1.019 364 A HN 0.737 nan 8.150 nan 0.000 0.607 365 I N 0.169 120.775 120.570 0.060 0.000 2.439 365 I HA 0.484 4.654 4.170 0.000 0.000 0.285 365 I C 0.306 176.440 176.117 0.028 0.000 1.021 365 I CA -0.565 60.747 61.300 0.020 0.000 1.091 365 I CB 2.204 40.218 38.000 0.024 0.000 1.242 365 I HN 0.252 nan 8.210 nan 0.000 0.439 366 G N 5.624 114.440 108.800 0.028 0.000 2.544 366 G HA2 0.659 4.620 3.960 0.000 0.000 0.313 366 G HA3 0.659 4.620 3.960 0.000 0.000 0.313 366 G C -1.166 173.769 174.900 0.058 0.000 1.316 366 G CA -0.404 44.715 45.100 0.031 0.000 0.944 366 G HN 0.306 nan 8.290 nan 0.000 0.489 367 V N 2.369 122.315 119.914 0.053 0.000 2.531 367 V HA 0.480 4.600 4.120 0.000 0.000 0.301 367 V C -0.417 175.707 176.094 0.050 0.000 1.034 367 V CA -0.750 61.591 62.300 0.068 0.000 0.865 367 V CB 1.944 33.786 31.823 0.032 0.000 0.995 367 V HN 0.537 nan 8.190 nan 0.000 0.424 368 V N 4.151 124.103 119.914 0.063 0.000 2.304 368 V HA 0.358 4.478 4.120 0.000 0.000 0.278 368 V C 0.086 176.217 176.094 0.062 0.000 1.018 368 V CA -0.504 61.833 62.300 0.061 0.000 0.814 368 V CB 1.403 33.274 31.823 0.080 0.000 1.021 368 V HN 0.965 nan 8.190 nan 0.000 0.440 369 E N 3.627 123.850 120.200 0.038 0.000 2.259 369 E HA 0.442 4.792 4.350 0.000 0.000 0.281 369 E C 0.168 176.797 176.600 0.048 0.000 1.027 369 E CA -0.374 56.041 56.400 0.026 0.000 0.838 369 E CB 1.157 30.856 29.700 -0.001 0.000 1.066 369 E HN 0.791 nan 8.360 nan 0.000 0.401 370 T N 0.543 115.147 114.554 0.084 0.000 2.936 370 T HA 0.194 4.545 4.350 0.000 0.000 0.282 370 T C 1.220 175.954 174.700 0.056 0.000 1.003 370 T CA -0.098 62.056 62.100 0.091 0.000 1.005 370 T CB 1.474 70.506 68.868 0.273 0.000 1.097 370 T HN 0.524 nan 8.240 nan 0.000 0.532 371 T N -2.081 112.490 114.554 0.029 0.000 3.043 371 T HA 0.129 4.479 4.350 0.000 0.000 0.263 371 T C 0.233 174.924 174.700 -0.016 0.000 1.094 371 T CA 0.574 62.687 62.100 0.021 0.000 1.127 371 T CB -0.500 68.410 68.868 0.071 0.000 0.905 371 T HN 0.781 nan 8.240 nan 0.000 0.490 372 H N 0.786 119.852 119.070 -0.008 0.000 2.865 372 H HA 0.587 5.143 4.556 0.000 0.000 0.372 372 H C -2.852 172.632 175.328 0.260 0.000 1.173 372 H CA -2.252 53.852 56.048 0.094 0.000 1.147 372 H CB 1.269 31.084 29.762 0.089 0.000 1.805 372 H HN -0.019 nan 8.280 nan 0.000 0.553 373 P HA 0.011 nan 4.420 nan 0.000 0.271 373 P C -0.480 176.966 177.300 0.243 0.000 1.233 373 P CA -0.391 62.849 63.100 0.234 0.000 0.789 373 P CB 0.520 32.310 31.700 0.150 0.000 0.951 374 V N -1.327 118.608 119.914 0.035 0.000 2.863 374 V HA 0.433 4.553 4.120 0.000 0.000 0.307 374 V C 0.363 176.378 176.094 -0.131 0.000 1.061 374 V CA -0.810 61.340 62.300 -0.250 0.000 1.024 374 V CB 1.017 32.677 31.823 -0.272 0.000 1.049 374 V HN 0.437 nan 8.190 nan 0.000 0.471 375 N N 3.974 122.559 118.700 -0.191 0.000 2.482 375 N HA 0.174 4.915 4.740 0.000 0.000 0.242 375 N C 0.830 176.285 175.510 -0.091 0.000 1.100 375 N CA -0.365 52.640 53.050 -0.075 0.000 0.946 375 N CB 0.996 39.464 38.487 -0.032 0.000 1.227 375 N HN 0.782 nan 8.380 nan 0.000 0.508 376 M N 2.316 121.892 119.600 -0.039 0.000 2.073 376 M HA -0.188 4.292 4.480 0.000 0.000 0.258 376 M C 1.839 178.124 176.300 -0.026 0.000 1.070 376 M CA 1.573 56.859 55.300 -0.023 0.000 1.103 376 M CB -1.455 31.170 32.600 0.042 0.000 1.321 376 M HN 0.656 nan 8.290 nan 0.000 0.405 377 A N -0.268 122.555 122.820 0.006 0.000 1.902 377 A HA -0.023 4.298 4.320 0.000 0.000 0.217 377 A C 2.382 179.972 177.584 0.009 0.000 1.181 377 A CA 2.331 54.385 52.037 0.028 0.000 0.623 377 A CB -0.932 18.085 19.000 0.030 0.000 0.818 377 A HN 0.521 nan 8.150 nan 0.000 0.443 378 A N -0.867 121.945 122.820 -0.013 0.000 1.897 378 A HA 0.073 4.393 4.320 0.000 0.000 0.215 378 A C 2.124 179.565 177.584 -0.239 0.000 1.181 378 A CA 1.607 53.642 52.037 -0.003 0.000 0.620 378 A CB -0.579 18.498 19.000 0.130 0.000 0.821 378 A HN 0.571 nan 8.150 nan 0.000 0.443 379 L N -0.358 120.636 121.223 -0.381 0.000 2.027 379 L HA -0.140 4.200 4.340 0.000 0.000 0.206 379 L C 2.504 178.980 176.870 -0.657 0.000 1.074 379 L CA 2.541 56.914 54.840 -0.778 0.000 0.745 379 L CB -0.819 40.843 42.059 -0.662 0.000 0.898 379 L HN 0.540 nan 8.230 nan 0.000 0.433 380 Q N -0.388 119.234 119.800 -0.297 0.000 2.096 380 Q HA -0.297 4.043 4.340 0.000 0.000 0.204 380 Q C 2.279 178.190 176.000 -0.148 0.000 0.982 380 Q CA 2.375 58.079 55.803 -0.164 0.000 0.850 380 Q CB -0.149 28.566 28.738 -0.038 0.000 0.901 380 Q HN 0.531 nan 8.270 nan 0.000 0.422 381 K N -0.638 119.724 120.400 -0.064 0.000 2.026 381 K HA -0.201 4.119 4.320 0.000 0.000 0.208 381 K C 1.810 178.346 176.600 -0.106 0.000 1.048 381 K CA 1.476 57.772 56.287 0.014 0.000 0.929 381 K CB -0.465 32.092 32.500 0.095 0.000 0.713 381 K HN 0.262 nan 8.250 nan 0.000 0.439 382 F N 0.821 120.518 119.950 -0.423 0.000 2.069 382 F HA -0.184 4.343 4.527 0.000 0.000 0.298 382 F C 1.555 177.171 175.800 -0.307 0.000 1.113 382 F CA 1.486 59.189 58.000 -0.496 0.000 1.214 382 F CB -0.451 37.852 39.000 -1.162 0.000 0.978 382 F HN -0.012 nan 8.300 nan 0.000 0.474 383 F N 0.539 120.238 119.950 -0.418 0.000 2.095 383 F HA -0.208 4.319 4.527 0.000 0.000 0.298 383 F C 2.569 178.129 175.800 -0.399 0.000 1.104 383 F CA 1.492 59.219 58.000 -0.455 0.000 1.232 383 F CB -1.612 37.176 39.000 -0.352 0.000 0.987 383 F HN -0.151 nan 8.300 nan 0.000 0.475 384 V N 0.027 119.854 119.914 -0.145 0.000 2.332 384 V HA -0.304 3.817 4.120 0.000 0.000 0.248 384 V C 2.153 178.149 176.094 -0.164 0.000 1.055 384 V CA 2.135 64.326 62.300 -0.182 0.000 1.038 384 V CB -0.722 30.882 31.823 -0.365 0.000 0.651 384 V HN 0.337 nan 8.190 nan 0.000 0.450 385 E N -0.440 119.647 120.200 -0.189 0.000 2.204 385 E HA -0.205 4.145 4.350 0.000 0.000 0.195 385 E C 1.997 178.469 176.600 -0.214 0.000 0.990 385 E CA 0.813 57.116 56.400 -0.163 0.000 0.821 385 E CB -0.096 29.529 29.700 -0.125 0.000 0.750 385 E HN 0.560 nan 8.360 nan 0.000 0.477 386 Q N -0.555 119.046 119.800 -0.332 0.000 2.365 386 Q HA 0.067 4.407 4.340 0.000 0.000 0.203 386 Q C 0.908 176.813 176.000 -0.159 0.000 0.929 386 Q CA 0.660 56.293 55.803 -0.282 0.000 0.948 386 Q CB 0.996 29.482 28.738 -0.419 0.000 1.043 386 Q HN 0.399 nan 8.270 nan 0.000 0.505 387 G N 0.832 109.554 108.800 -0.130 0.000 2.176 387 G HA2 -0.254 3.706 3.960 0.000 0.000 0.252 387 G HA3 -0.254 3.706 3.960 0.000 0.000 0.252 387 G C 0.214 175.066 174.900 -0.080 0.000 1.024 387 G CA 0.482 45.529 45.100 -0.089 0.000 0.755 387 G HN 0.336 nan 8.290 nan 0.000 0.507 388 V N -4.345 115.513 119.914 -0.093 0.000 3.040 388 V HA 0.881 5.001 4.120 0.000 0.000 0.312 388 V C -0.125 175.936 176.094 -0.055 0.000 1.115 388 V CA -1.651 60.588 62.300 -0.101 0.000 0.998 388 V CB 2.252 33.957 31.823 -0.195 0.000 1.042 388 V HN 0.657 nan 8.190 nan 0.000 0.433 389 W N 4.568 125.718 121.300 -0.250 0.000 2.362 389 W HA 0.780 5.440 4.660 0.000 0.000 0.316 389 W C -2.014 174.317 176.519 -0.313 0.000 1.024 389 W CA -0.764 56.426 57.345 -0.258 0.000 1.270 389 W CB 1.475 30.798 29.460 -0.229 0.000 1.273 389 W HN 0.633 nan 8.180 nan 0.000 0.424 390 I N 5.359 125.303 120.570 -1.043 0.000 2.582 390 I HA 0.416 4.587 4.170 0.000 0.000 0.292 390 I C -0.213 175.309 176.117 -0.992 0.000 1.066 390 I CA -0.830 59.881 61.300 -0.981 0.000 1.053 390 I CB 2.158 39.430 38.000 -1.213 0.000 1.241 390 I HN 0.449 nan 8.210 nan 0.000 0.421 391 A N 7.679 130.054 122.820 -0.742 0.000 2.664 391 A HA 0.715 5.035 4.320 0.000 0.000 0.338 391 A C -2.639 174.868 177.584 -0.129 0.000 1.280 391 A CA -1.393 50.377 52.037 -0.445 0.000 0.809 391 A CB -0.108 18.706 19.000 -0.310 0.000 1.114 391 A HN 0.334 nan 8.150 nan 0.000 0.479 392 P HA 0.709 nan 4.420 nan 0.000 0.278 392 P C -0.774 176.716 177.300 0.318 0.000 1.266 392 P CA -0.279 62.880 63.100 0.099 0.000 0.807 392 P CB 0.657 32.397 31.700 0.065 0.000 1.094 393 F N -3.264 116.779 119.950 0.154 0.000 2.665 393 F HA 0.621 5.148 4.527 0.001 0.000 0.308 393 F C 0.574 176.429 175.800 0.091 0.000 1.112 393 F CA -0.039 58.029 58.000 0.114 0.000 0.972 393 F CB 0.651 39.724 39.000 0.121 0.000 1.295 393 F HN 0.740 nan 8.300 nan 0.000 0.440 394 G N 2.923 111.822 108.800 0.166 0.000 2.660 394 G HA2 -0.354 3.606 3.960 0.000 0.000 0.321 394 G HA3 -0.354 3.606 3.960 0.000 0.000 0.321 394 G C 0.340 175.240 174.900 -0.001 0.000 1.246 394 G CA 0.738 45.879 45.100 0.068 0.000 1.000 394 G HN 0.957 nan 8.290 nan 0.000 0.550 395 K N 0.291 120.658 120.400 -0.056 0.000 2.498 395 K HA 0.479 4.799 4.320 0.000 0.000 0.207 395 K C -0.134 176.445 176.600 -0.036 0.000 1.033 395 K CA -0.119 56.174 56.287 0.011 0.000 1.138 395 K CB 0.287 32.801 32.500 0.024 0.000 0.860 395 K HN 0.305 nan 8.250 nan 0.000 0.490 396 L N 1.588 122.712 121.223 -0.166 0.000 2.356 396 L HA 0.515 4.855 4.340 0.000 0.000 0.277 396 L C -0.480 176.391 176.870 0.002 0.000 0.996 396 L CA -0.778 53.979 54.840 -0.139 0.000 0.822 396 L CB 1.754 43.583 42.059 -0.384 0.000 1.256 396 L HN -0.014 nan 8.230 nan 0.000 0.413 397 I N 4.210 124.833 120.570 0.088 0.000 2.354 397 I HA 0.346 4.517 4.170 0.000 0.000 0.286 397 I C -0.801 175.373 176.117 0.095 0.000 1.007 397 I CA -0.643 60.709 61.300 0.086 0.000 1.167 397 I CB 0.688 38.766 38.000 0.129 0.000 1.320 397 I HN 0.492 nan 8.210 nan 0.000 0.458 398 Y N 5.672 125.921 120.300 -0.084 0.000 2.605 398 Y HA 0.883 5.433 4.550 0.000 0.000 0.343 398 Y C -1.674 174.147 175.900 -0.131 0.000 1.036 398 Y CA -1.664 56.379 58.100 -0.095 0.000 1.065 398 Y CB 1.320 39.727 38.460 -0.088 0.000 1.288 398 Y HN 0.267 nan 8.280 nan 0.000 0.481 399 L N 3.636 124.798 121.223 -0.101 0.000 2.408 399 L HA 0.591 4.931 4.340 0.000 0.000 0.268 399 L C -0.603 176.214 176.870 -0.089 0.000 0.986 399 L CA -1.142 53.588 54.840 -0.183 0.000 0.820 399 L CB 2.286 44.262 42.059 -0.138 0.000 1.303 399 L HN 0.893 nan 8.230 nan 0.000 0.411 400 M N 0.822 120.342 119.600 -0.134 0.000 2.850 400 M HA 0.404 4.885 4.480 0.000 0.000 0.288 400 M C -2.894 173.367 176.300 -0.066 0.000 1.450 400 M CA -1.549 53.683 55.300 -0.114 0.000 0.555 400 M CB 0.647 33.082 32.600 -0.275 0.000 1.507 400 M HN 0.094 nan 8.290 nan 0.000 0.415 401 P HA 0.321 nan 4.420 nan 0.000 0.270 401 P C -2.492 174.814 177.300 0.010 0.000 1.223 401 P CA -0.619 62.480 63.100 -0.002 0.000 0.785 401 P CB -0.426 31.287 31.700 0.022 0.000 0.923 402 P HA -0.052 nan 4.420 nan 0.000 0.266 402 P C 0.517 177.878 177.300 0.101 0.000 1.193 402 P CA 0.456 63.505 63.100 -0.085 0.000 0.770 402 P CB -0.015 31.651 31.700 -0.057 0.000 0.836 403 Y N 1.799 122.125 120.300 0.044 0.000 2.403 403 Y HA -0.076 4.474 4.550 0.000 0.000 0.291 403 Y C 1.848 177.805 175.900 0.096 0.000 1.143 403 Y CA 0.744 58.899 58.100 0.092 0.000 1.257 403 Y CB -1.288 37.259 38.460 0.145 0.000 0.984 403 Y HN 0.325 nan 8.280 nan 0.000 0.550 404 I N -2.228 118.484 120.570 0.236 0.000 3.810 404 I HA 0.194 4.364 4.170 0.000 0.000 0.322 404 I C 0.626 176.814 176.117 0.118 0.000 1.288 404 I CA -0.123 61.282 61.300 0.174 0.000 1.143 404 I CB -0.317 37.790 38.000 0.178 0.000 1.012 404 I HN -0.090 nan 8.210 nan 0.000 0.423 405 I N 2.691 123.326 120.570 0.109 0.000 2.683 405 I HA 0.060 4.230 4.170 0.000 0.000 0.286 405 I C 0.131 176.284 176.117 0.061 0.000 1.175 405 I CA -0.037 61.308 61.300 0.075 0.000 1.429 405 I CB 0.546 38.583 38.000 0.062 0.000 1.371 405 I HN 0.206 nan 8.210 nan 0.000 0.569 406 L N 9.233 130.483 121.223 0.045 0.000 2.439 406 L HA 0.170 4.510 4.340 0.000 0.000 0.269 406 L C -1.473 175.412 176.870 0.026 0.000 1.179 406 L CA -1.278 53.582 54.840 0.034 0.000 0.828 406 L CB -0.046 42.028 42.059 0.025 0.000 1.106 406 L HN 0.519 nan 8.230 nan 0.000 0.467 407 P HA -0.233 nan 4.420 nan 0.000 0.216 407 P C 1.222 178.528 177.300 0.010 0.000 1.150 407 P CA 1.269 64.379 63.100 0.016 0.000 0.843 407 P CB 0.070 31.779 31.700 0.014 0.000 0.787 408 Q N -0.710 119.095 119.800 0.009 0.000 2.230 408 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 408 Q C 2.012 178.011 176.000 -0.000 0.000 0.963 408 Q CA 1.037 56.843 55.803 0.004 0.000 0.866 408 Q CB -0.771 27.969 28.738 0.004 0.000 0.931 408 Q HN 0.323 nan 8.270 nan 0.000 0.452 409 Q N 0.726 120.527 119.800 0.002 0.000 2.049 409 Q HA 0.017 4.357 4.340 0.000 0.000 0.198 409 Q C 2.212 178.205 176.000 -0.011 0.000 0.971 409 Q CA 0.955 56.756 55.803 -0.003 0.000 0.833 409 Q CB -0.020 28.723 28.738 0.007 0.000 0.896 409 Q HN 0.393 nan 8.270 nan 0.000 0.434 410 L N 0.756 121.977 121.223 -0.002 0.000 2.127 410 L HA -0.275 4.065 4.340 0.000 0.000 0.211 410 L C 2.403 179.264 176.870 -0.016 0.000 1.089 410 L CA 1.458 56.292 54.840 -0.008 0.000 0.757 410 L CB -0.153 41.910 42.059 0.006 0.000 0.899 410 L HN 0.397 nan 8.230 nan 0.000 0.434 411 Q N -0.419 119.377 119.800 -0.008 0.000 2.119 411 Q HA -0.215 4.125 4.340 0.000 0.000 0.201 411 Q C 2.239 178.233 176.000 -0.010 0.000 0.972 411 Q CA 1.391 57.191 55.803 -0.004 0.000 0.847 411 Q CB 0.110 28.849 28.738 0.002 0.000 0.903 411 Q HN 0.417 nan 8.270 nan 0.000 0.433 412 R N -0.261 120.227 120.500 -0.019 0.000 2.115 412 R HA -0.090 4.250 4.340 0.000 0.000 0.230 412 R C 2.228 178.498 176.300 -0.050 0.000 1.111 412 R CA 0.883 56.966 56.100 -0.028 0.000 0.976 412 R CB -0.148 30.130 30.300 -0.036 0.000 0.870 412 R HN 0.277 nan 8.270 nan 0.000 0.445 413 L N 0.011 121.192 121.223 -0.070 0.000 1.961 413 L HA -0.188 4.152 4.340 0.000 0.000 0.210 413 L C 2.775 179.590 176.870 -0.091 0.000 1.072 413 L CA 1.976 56.742 54.840 -0.124 0.000 0.749 413 L CB -1.091 40.889 42.059 -0.130 0.000 0.889 413 L HN 0.348 nan 8.230 nan 0.000 0.432 414 T N -2.113 112.412 114.554 -0.048 0.000 2.803 414 T HA -0.190 4.160 4.350 0.000 0.000 0.269 414 T C 1.845 176.560 174.700 0.026 0.000 1.052 414 T CA 1.115 63.207 62.100 -0.013 0.000 1.136 414 T CB -0.446 68.421 68.868 -0.002 0.000 0.864 414 T HN 0.342 nan 8.240 nan 0.000 0.467 415 A N 1.756 124.593 122.820 0.030 0.000 1.930 415 A HA 0.415 4.735 4.320 0.000 0.000 0.217 415 A C 2.846 180.504 177.584 0.123 0.000 1.175 415 A CA 1.685 53.761 52.037 0.065 0.000 0.627 415 A CB -1.349 17.680 19.000 0.049 0.000 0.815 415 A HN 0.767 nan 8.150 nan 0.000 0.443 416 A N -0.434 122.452 122.820 0.110 0.000 1.902 416 A HA 0.004 4.324 4.320 0.000 0.000 0.217 416 A C 2.219 180.052 177.584 0.416 0.000 1.181 416 A CA 1.794 53.978 52.037 0.246 0.000 0.623 416 A CB -0.911 18.149 19.000 0.100 0.000 0.818 416 A HN 0.380 nan 8.150 nan 0.000 0.443 417 V N 0.978 121.022 119.914 0.218 0.000 2.295 417 V HA -0.265 3.856 4.120 0.000 0.000 0.246 417 V C 2.341 178.571 176.094 0.226 0.000 1.049 417 V CA 2.076 64.520 62.300 0.241 0.000 1.024 417 V CB -0.961 30.911 31.823 0.082 0.000 0.648 417 V HN 0.562 nan 8.190 nan 0.000 0.447 418 N N 0.074 118.869 118.700 0.159 0.000 2.120 418 N HA -0.193 4.547 4.740 0.000 0.000 0.188 418 N C 2.069 177.666 175.510 0.145 0.000 1.024 418 N CA 1.584 54.709 53.050 0.126 0.000 0.852 418 N CB -0.290 38.251 38.487 0.090 0.000 1.003 418 N HN 0.431 nan 8.380 nan 0.000 0.424 419 R N 0.786 121.404 120.500 0.196 0.000 2.092 419 R HA 0.013 4.353 4.340 0.000 0.000 0.231 419 R C 2.059 178.445 176.300 0.142 0.000 1.119 419 R CA 1.174 57.392 56.100 0.196 0.000 0.970 419 R CB -0.105 30.387 30.300 0.320 0.000 0.864 419 R HN 0.139 nan 8.270 nan 0.000 0.440 420 A N 0.372 123.309 122.820 0.196 0.000 1.972 420 A HA -0.095 4.225 4.320 0.000 0.000 0.219 420 A C 1.900 179.635 177.584 0.252 0.000 1.169 420 A CA 1.515 53.615 52.037 0.106 0.000 0.635 420 A CB -0.264 18.796 19.000 0.100 0.000 0.810 420 A HN 0.318 nan 8.150 nan 0.000 0.446 421 V N -3.364 116.687 119.914 0.227 0.000 3.596 421 V HA 0.067 4.187 4.120 0.000 0.000 0.289 421 V C 1.437 177.557 176.094 0.043 0.000 1.336 421 V CA 0.498 62.919 62.300 0.200 0.000 1.137 421 V CB -0.299 31.617 31.823 0.156 0.000 0.966 421 V HN 0.360 nan 8.190 nan 0.000 0.428 422 Q N 2.580 122.399 119.800 0.033 0.000 2.224 422 Q HA 0.036 4.376 4.340 0.000 0.000 0.203 422 Q C 0.628 176.583 176.000 -0.075 0.000 0.970 422 Q CA 1.752 57.542 55.803 -0.022 0.000 0.865 422 Q CB -0.045 28.685 28.738 -0.014 0.000 0.922 422 Q HN 1.072 nan 8.270 nan 0.000 0.445 423 D N -2.727 117.615 120.400 -0.097 0.000 2.921 423 D HA 0.088 4.728 4.640 0.000 0.000 0.329 423 D C 0.047 176.249 176.300 -0.163 0.000 1.293 423 D CA -0.584 53.326 54.000 -0.150 0.000 0.964 423 D CB -0.040 40.675 40.800 -0.142 0.000 1.435 423 D HN -0.197 nan 8.370 nan 0.000 0.548 424 E N -0.754 119.340 120.200 -0.176 0.000 2.427 424 E HA -0.014 4.336 4.350 0.000 0.000 0.196 424 E C 1.141 177.714 176.600 -0.045 0.000 1.028 424 E CA 0.831 57.157 56.400 -0.124 0.000 0.864 424 E CB -0.266 29.334 29.700 -0.168 0.000 0.813 424 E HN 0.439 nan 8.360 nan 0.000 0.514 425 T N 1.228 115.642 114.554 -0.234 0.000 2.594 425 T HA -0.213 4.137 4.350 0.000 0.000 0.266 425 T C 0.898 175.347 174.700 -0.417 0.000 1.070 425 T CA 1.364 63.168 62.100 -0.492 0.000 1.166 425 T CB -0.297 67.961 68.868 -1.016 0.000 0.862 425 T HN 0.146 nan 8.240 nan 0.000 0.436 426 F N 0.578 120.490 119.950 -0.062 0.000 2.798 426 F HA 0.495 5.022 4.527 0.000 0.000 0.291 426 F C -0.146 175.340 175.800 -0.522 0.000 1.174 426 F CA -1.501 56.321 58.000 -0.298 0.000 1.392 426 F CB -0.782 37.929 39.000 -0.481 0.000 0.966 426 F HN 0.026 nan 8.300 nan 0.000 0.509 427 F N -2.163 117.786 119.950 -0.001 0.000 2.620 427 F HA 0.600 5.128 4.527 0.000 0.000 0.320 427 F C 0.637 176.431 175.800 -0.010 0.000 1.069 427 F CA -1.188 56.807 58.000 -0.008 0.000 0.953 427 F CB 1.216 40.173 39.000 -0.072 0.000 1.322 427 F HN -0.109 nan 8.300 nan 0.000 0.479 428 C N 0.000 119.453 119.300 0.256 0.000 2.653 428 C HA 0.000 4.460 4.460 0.000 0.000 0.325 428 C CA 0.000 59.124 59.018 0.178 0.000 1.963 428 C CB 0.000 27.829 27.740 0.149 0.000 2.134 428 C HN 0.000 nan 8.230 nan 0.000 0.568