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 1skm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFP CQAFSISGKQ KGFEDSRGTL DATA SEQUENCE FFDIARIVRE KKPKVVFMEN VKNFASHDNG NTLEVVKNTM NELDYSFHAK DATA SEQUENCE VLNALDYGIP QKRERIYMIC FRNDLNIQNF QFPKPFELNT FVKDLLLPDS DATA SEQUENCE EVEHLVIDRK DLVMTNQEIE QTTPKTVRLG IVGKGGQGER IYSTRGIAIT DATA SEQUENCE LSAYGGGIFA KTGGYLVNGK TRKLHPRECA RVMGYPDSYK VHPSTSQAYK DATA SEQUENCE QFGNSVVINV LQYIAYNIGS SLNFKPY 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 0.000 176.253 176.300 -0.079 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.107 0.000 0.988 1 M CB 0.000 32.522 32.600 -0.131 0.000 1.302 2 I N -1.571 118.932 120.570 -0.112 0.000 3.062 2 I HA 0.676 4.846 4.170 -0.000 0.000 0.316 2 I C -0.625 175.449 176.117 -0.073 0.000 1.041 2 I CA -0.635 60.616 61.300 -0.082 0.000 1.069 2 I CB 1.599 39.541 38.000 -0.096 0.000 1.300 2 I HN 0.746 nan 8.210 nan 0.000 0.518 3 E N 2.461 122.633 120.200 -0.047 0.000 2.175 3 E HA 0.421 4.771 4.350 -0.000 0.000 0.278 3 E C -1.083 175.503 176.600 -0.024 0.000 0.969 3 E CA -0.793 55.591 56.400 -0.027 0.000 0.796 3 E CB 1.987 31.680 29.700 -0.011 0.000 1.104 3 E HN 0.366 nan 8.360 nan 0.000 0.395 4 I N 3.499 124.070 120.570 0.001 0.000 2.312 4 I HA 0.105 4.275 4.170 -0.000 0.000 0.290 4 I C 1.320 177.477 176.117 0.067 0.000 1.008 4 I CA 0.016 61.339 61.300 0.039 0.000 1.226 4 I CB 0.599 38.657 38.000 0.097 0.000 1.371 4 I HN 0.625 nan 8.210 nan 0.000 0.468 5 K N 4.161 124.601 120.400 0.067 0.000 2.007 5 K HA -0.020 4.300 4.320 -0.000 0.000 0.206 5 K C 0.871 177.534 176.600 0.104 0.000 1.047 5 K CA 1.586 57.915 56.287 0.069 0.000 0.937 5 K CB -1.057 31.473 32.500 0.050 0.000 0.718 5 K HN 0.765 nan 8.250 nan 0.000 0.438 6 D N 2.107 122.611 120.400 0.173 0.000 2.393 6 D HA 0.454 5.094 4.640 -0.000 0.000 0.232 6 D C -0.399 175.996 176.300 0.159 0.000 1.192 6 D CA -0.621 53.483 54.000 0.174 0.000 0.882 6 D CB 0.192 41.125 40.800 0.221 0.000 1.038 6 D HN 0.268 nan 8.370 nan 0.000 0.499 7 K N 2.551 123.004 120.400 0.087 0.000 2.054 7 K HA 0.083 4.403 4.320 -0.000 0.000 0.242 7 K C 1.704 178.303 176.600 -0.002 0.000 1.157 7 K CA -0.096 56.226 56.287 0.058 0.000 1.079 7 K CB 0.665 33.198 32.500 0.055 0.000 1.331 7 K HN 0.411 nan 8.250 nan 0.000 0.317 8 Q N 0.921 120.669 119.800 -0.087 0.000 2.135 8 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 8 Q C 0.987 176.947 176.000 -0.067 0.000 0.981 8 Q CA 1.337 57.041 55.803 -0.165 0.000 0.856 8 Q CB 0.016 28.513 28.738 -0.402 0.000 0.902 8 Q HN 0.554 nan 8.270 nan 0.000 0.425 9 L N 1.015 122.224 121.223 -0.023 0.000 2.612 9 L HA 0.084 4.424 4.340 -0.000 0.000 0.230 9 L C 0.391 177.291 176.870 0.049 0.000 1.140 9 L CA -0.233 54.619 54.840 0.020 0.000 0.896 9 L CB -0.306 41.769 42.059 0.026 0.000 1.065 9 L HN -0.059 nan 8.230 nan 0.000 0.447 10 T N 0.733 115.310 114.554 0.040 0.000 2.933 10 T HA 0.190 4.540 4.350 -0.000 0.000 0.306 10 T C 1.315 176.047 174.700 0.055 0.000 1.045 10 T CA 1.133 63.264 62.100 0.053 0.000 1.143 10 T CB 0.914 69.807 68.868 0.040 0.000 1.003 10 T HN 0.626 nan 8.240 nan 0.000 0.540 11 G N 2.151 110.991 108.800 0.067 0.000 2.199 11 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.254 11 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.254 11 G C 0.085 175.032 174.900 0.078 0.000 0.982 11 G CA -0.159 44.978 45.100 0.062 0.000 0.632 11 G HN 0.661 nan 8.290 nan 0.000 0.529 12 L N 0.548 121.833 121.223 0.103 0.000 2.343 12 L HA 0.679 5.019 4.340 -0.000 0.000 0.275 12 L C 0.900 177.888 176.870 0.197 0.000 1.056 12 L CA -0.988 53.932 54.840 0.132 0.000 0.804 12 L CB 1.211 43.348 42.059 0.130 0.000 1.203 12 L HN 0.114 nan 8.230 nan 0.000 0.440 13 R N 2.233 122.853 120.500 0.200 0.000 2.604 13 R HA 0.722 5.061 4.340 -0.000 0.000 0.287 13 R C -1.164 175.342 176.300 0.342 0.000 0.970 13 R CA -0.568 55.663 56.100 0.218 0.000 0.946 13 R CB 1.880 32.259 30.300 0.132 0.000 1.127 13 R HN 0.473 nan 8.270 nan 0.000 0.473 14 F N 0.119 120.138 119.950 0.114 0.000 2.645 14 F HA 0.634 5.161 4.527 -0.000 0.000 0.310 14 F C -1.018 174.789 175.800 0.012 0.000 1.102 14 F CA -1.655 56.406 58.000 0.101 0.000 0.952 14 F CB 1.084 40.141 39.000 0.096 0.000 1.326 14 F HN 0.448 nan 8.300 nan 0.000 0.456 15 I N 0.027 120.567 120.570 -0.050 0.000 2.493 15 I HA 0.600 4.770 4.170 -0.000 0.000 0.298 15 I C -1.263 174.841 176.117 -0.022 0.000 0.998 15 I CA -0.535 60.652 61.300 -0.189 0.000 1.137 15 I CB 1.956 39.766 38.000 -0.317 0.000 1.310 15 I HN 0.616 nan 8.210 nan 0.000 0.445 16 D N 6.773 127.117 120.400 -0.093 0.000 2.499 16 D HA 0.406 5.046 4.640 -0.000 0.000 0.225 16 D C -0.482 175.721 176.300 -0.162 0.000 1.124 16 D CA -0.198 53.781 54.000 -0.034 0.000 0.938 16 D CB 0.444 41.254 40.800 0.018 0.000 1.014 16 D HN 0.520 nan 8.370 nan 0.000 0.517 17 L N 2.742 123.870 121.223 -0.158 0.000 2.395 17 L HA 0.277 4.617 4.340 -0.000 0.000 0.269 17 L C 0.525 177.309 176.870 -0.142 0.000 1.133 17 L CA -0.836 53.837 54.840 -0.278 0.000 0.812 17 L CB 0.346 42.245 42.059 -0.266 0.000 1.125 17 L HN 0.361 nan 8.230 nan 0.000 0.452 18 F N 0.477 120.362 119.950 -0.108 0.000 3.067 18 F HA -0.308 4.219 4.527 -0.000 0.000 0.279 18 F C 1.642 177.434 175.800 -0.013 0.000 0.945 18 F CA 0.501 58.465 58.000 -0.060 0.000 0.948 18 F CB -1.977 37.019 39.000 -0.008 0.000 0.898 18 F HN 0.638 nan 8.300 nan 0.000 0.746 19 A N 0.223 123.033 122.820 -0.017 0.000 1.915 19 A HA 0.101 4.421 4.320 -0.000 0.000 0.220 19 A C 2.614 180.321 177.584 0.204 0.000 1.198 19 A CA 2.776 54.831 52.037 0.030 0.000 0.647 19 A CB -1.184 17.608 19.000 -0.347 0.000 0.825 19 A HN 2.044 nan 8.150 nan 0.000 0.456 20 G N -1.408 107.490 108.800 0.163 0.000 2.611 20 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.301 20 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.301 20 G C 0.829 175.926 174.900 0.329 0.000 1.233 20 G CA 0.550 45.777 45.100 0.211 0.000 0.993 20 G HN 0.858 nan 8.290 nan 0.000 0.553 21 L N 1.998 123.392 121.223 0.286 0.000 2.376 21 L HA 0.332 4.672 4.340 -0.000 0.000 0.219 21 L C 2.299 179.560 176.870 0.652 0.000 1.133 21 L CA 1.196 56.249 54.840 0.354 0.000 0.816 21 L CB -0.462 41.578 42.059 -0.031 0.000 0.933 21 L HN 2.032 nan 8.230 nan 0.000 0.449 22 G N -0.779 108.396 108.800 0.625 0.000 2.140 22 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.211 22 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.211 22 G C 0.828 175.998 174.900 0.450 0.000 1.013 22 G CA 0.058 45.531 45.100 0.622 0.000 0.705 22 G HN 0.404 nan 8.290 nan 0.000 0.508 23 G N 0.132 109.150 108.800 0.363 0.000 2.446 23 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.217 23 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.217 23 G C 1.468 176.355 174.900 -0.021 0.000 1.168 23 G CA 1.593 46.743 45.100 0.084 0.000 0.771 23 G HN 0.487 nan 8.290 nan 0.000 0.551 24 F N 0.607 120.580 119.950 0.039 0.000 2.161 24 F HA 0.014 4.541 4.527 -0.000 0.000 0.300 24 F C 2.767 178.557 175.800 -0.018 0.000 1.089 24 F CA 1.586 59.559 58.000 -0.045 0.000 1.282 24 F CB -0.150 38.818 39.000 -0.053 0.000 1.010 24 F HN 0.026 nan 8.300 nan 0.000 0.485 25 R N 0.593 121.264 120.500 0.284 0.000 2.073 25 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 25 R C 2.242 178.644 176.300 0.170 0.000 1.134 25 R CA 1.408 57.663 56.100 0.258 0.000 0.952 25 R CB -0.588 29.660 30.300 -0.086 0.000 0.850 25 R HN 0.303 nan 8.270 nan 0.000 0.433 26 L N 0.330 121.664 121.223 0.185 0.000 2.013 26 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 26 L C 2.737 179.624 176.870 0.027 0.000 1.073 26 L CA 1.607 56.538 54.840 0.152 0.000 0.753 26 L CB -0.599 41.506 42.059 0.076 0.000 0.890 26 L HN 0.356 nan 8.230 nan 0.000 0.432 27 A N -0.296 122.493 122.820 -0.052 0.000 1.855 27 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 27 A C 2.189 179.732 177.584 -0.069 0.000 1.191 27 A CA 1.243 53.225 52.037 -0.091 0.000 0.613 27 A CB -0.594 18.315 19.000 -0.152 0.000 0.829 27 A HN 0.301 nan 8.150 nan 0.000 0.442 28 L N -0.397 120.739 121.223 -0.145 0.000 2.141 28 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 28 L C 2.422 179.219 176.870 -0.121 0.000 1.094 28 L CA 1.654 56.323 54.840 -0.284 0.000 0.763 28 L CB -1.136 40.334 42.059 -0.983 0.000 0.908 28 L HN 0.560 nan 8.230 nan 0.000 0.437 29 E N -0.095 120.115 120.200 0.017 0.000 2.107 29 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 29 E C 2.198 178.850 176.600 0.088 0.000 0.982 29 E CA 1.344 57.824 56.400 0.135 0.000 0.809 29 E CB 0.030 29.853 29.700 0.206 0.000 0.756 29 E HN 0.472 nan 8.360 nan 0.000 0.459 30 S N 0.127 115.860 115.700 0.055 0.000 2.442 30 S HA -0.140 4.330 4.470 -0.000 0.000 0.236 30 S C 1.895 176.525 174.600 0.051 0.000 1.007 30 S CA 0.829 59.054 58.200 0.043 0.000 0.965 30 S CB -0.343 62.861 63.200 0.007 0.000 0.773 30 S HN 0.261 nan 8.310 nan 0.000 0.504 31 C N 1.273 120.601 119.300 0.047 0.000 2.673 31 C HA 0.641 5.101 4.460 -0.000 0.000 0.274 31 C C 1.964 176.987 174.990 0.057 0.000 1.276 31 C CA -0.260 58.795 59.018 0.061 0.000 1.701 31 C CB -1.221 26.549 27.740 0.050 0.000 1.836 31 C HN 0.891 nan 8.230 nan 0.000 0.596 32 G N 0.599 109.442 108.800 0.070 0.000 2.175 32 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.244 32 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.244 32 G C 0.171 175.138 174.900 0.111 0.000 0.982 32 G CA 0.218 45.368 45.100 0.082 0.000 0.641 32 G HN 0.859 nan 8.290 nan 0.000 0.527 33 A N -0.271 122.628 122.820 0.132 0.000 2.287 33 A HA 0.710 5.030 4.320 -0.000 0.000 0.273 33 A C 0.350 178.160 177.584 0.377 0.000 1.091 33 A CA 0.477 52.653 52.037 0.232 0.000 0.817 33 A CB 0.663 19.762 19.000 0.165 0.000 1.069 33 A HN 0.630 nan 8.150 nan 0.000 0.492 34 E N 0.214 120.647 120.200 0.387 0.000 2.176 34 E HA 0.387 4.737 4.350 -0.000 0.000 0.267 34 E C -1.242 175.305 176.600 -0.087 0.000 0.893 34 E CA -0.612 55.912 56.400 0.207 0.000 0.761 34 E CB 1.362 31.125 29.700 0.104 0.000 1.133 34 E HN 0.724 nan 8.360 nan 0.000 0.409 35 C N 5.239 124.309 119.300 -0.383 0.000 2.415 35 C HA 0.341 4.801 4.460 -0.000 0.000 0.369 35 C C 1.225 175.969 174.990 -0.409 0.000 1.279 35 C CA -0.286 58.166 59.018 -0.944 0.000 1.886 35 C CB -0.678 26.596 27.740 -0.777 0.000 2.468 35 C HN 0.665 nan 8.230 nan 0.000 0.553 36 V N 3.586 123.292 119.914 -0.347 0.000 3.380 36 V HA 0.417 4.537 4.120 -0.000 0.000 0.307 36 V C -0.330 175.753 176.094 -0.017 0.000 1.434 36 V CA -0.111 62.114 62.300 -0.124 0.000 1.075 36 V CB -0.970 30.821 31.823 -0.053 0.000 0.954 36 V HN 0.859 nan 8.190 nan 0.000 0.444 37 Y N 0.631 120.771 120.300 -0.267 0.000 2.457 37 Y HA 0.589 5.139 4.550 -0.000 0.000 0.322 37 Y C -0.924 174.826 175.900 -0.250 0.000 1.218 37 Y CA -0.161 57.804 58.100 -0.224 0.000 1.116 37 Y CB 1.409 39.733 38.460 -0.226 0.000 1.335 37 Y HN 0.272 nan 8.280 nan 0.000 0.452 38 S N 5.493 120.626 115.700 -0.945 0.000 2.569 38 S HA 0.691 5.161 4.470 -0.000 0.000 0.280 38 S C -1.875 172.102 174.600 -1.038 0.000 1.111 38 S CA -0.840 56.887 58.200 -0.788 0.000 0.887 38 S CB 2.432 65.290 63.200 -0.570 0.000 1.095 38 S HN 0.793 nan 8.310 nan 0.000 0.476 39 N N 0.700 118.969 118.700 -0.719 0.000 2.369 39 N HA 0.497 5.237 4.740 -0.000 0.000 0.287 39 N C -2.079 173.178 175.510 -0.422 0.000 1.067 39 N CA -0.080 52.634 53.050 -0.559 0.000 0.888 39 N CB 2.328 40.541 38.487 -0.456 0.000 1.616 39 N HN 0.887 nan 8.380 nan 0.000 0.482 40 E N 2.993 123.023 120.200 -0.283 0.000 2.481 40 E HA 0.209 4.559 4.350 -0.000 0.000 0.301 40 E C -0.563 176.080 176.600 0.071 0.000 0.948 40 E CA -0.621 55.710 56.400 -0.115 0.000 0.804 40 E CB 0.004 29.623 29.700 -0.136 0.000 1.265 40 E HN 0.512 nan 8.360 nan 0.000 0.406 41 W N 3.626 124.887 121.300 -0.066 0.000 3.211 41 W HA 0.404 5.064 4.660 -0.000 0.000 0.292 41 W C -0.286 176.212 176.519 -0.036 0.000 1.268 41 W CA -0.228 57.089 57.345 -0.047 0.000 1.702 41 W CB -0.706 28.744 29.460 -0.016 0.000 1.092 41 W HN 0.537 nan 8.180 nan 0.000 0.643 42 D N 2.358 122.934 120.400 0.292 0.000 2.317 42 D HA 0.033 4.673 4.640 -0.000 0.000 0.252 42 D C 1.648 177.919 176.300 -0.050 0.000 1.174 42 D CA 0.148 54.169 54.000 0.034 0.000 0.866 42 D CB 1.314 42.194 40.800 0.135 0.000 1.127 42 D HN 0.001 nan 8.370 nan 0.000 0.467 43 K N 3.131 123.402 120.400 -0.216 0.000 2.034 43 K HA -0.294 4.026 4.320 -0.000 0.000 0.214 43 K C 0.971 177.424 176.600 -0.246 0.000 1.051 43 K CA 1.619 57.721 56.287 -0.308 0.000 0.931 43 K CB -0.188 31.972 32.500 -0.566 0.000 0.715 43 K HN 0.573 nan 8.250 nan 0.000 0.446 44 Y N 0.241 120.526 120.300 -0.025 0.000 2.242 44 Y HA -0.066 4.484 4.550 -0.000 0.000 0.291 44 Y C 2.478 178.369 175.900 -0.015 0.000 1.137 44 Y CA 0.976 59.031 58.100 -0.074 0.000 1.181 44 Y CB -0.779 37.473 38.460 -0.346 0.000 0.989 44 Y HN 0.240 nan 8.280 nan 0.000 0.527 45 A N 0.001 122.893 122.820 0.120 0.000 1.930 45 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 45 A C 2.131 179.825 177.584 0.183 0.000 1.175 45 A CA 1.585 53.706 52.037 0.139 0.000 0.627 45 A CB -0.645 18.431 19.000 0.127 0.000 0.815 45 A HN 0.527 nan 8.150 nan 0.000 0.443 46 Q N -0.358 119.513 119.800 0.118 0.000 2.084 46 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 46 Q C 1.955 178.060 176.000 0.175 0.000 0.978 46 Q CA 1.661 57.529 55.803 0.110 0.000 0.844 46 Q CB -0.224 28.533 28.738 0.031 0.000 0.898 46 Q HN 0.783 nan 8.270 nan 0.000 0.426 47 E N 0.181 120.487 120.200 0.176 0.000 2.051 47 E HA -0.170 4.179 4.350 -0.000 0.000 0.192 47 E C 2.138 178.849 176.600 0.185 0.000 0.991 47 E CA 1.332 57.840 56.400 0.181 0.000 0.799 47 E CB -0.193 29.652 29.700 0.241 0.000 0.748 47 E HN 0.133 nan 8.360 nan 0.000 0.449 48 V N 0.430 120.504 119.914 0.267 0.000 2.427 48 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 48 V C 1.974 178.160 176.094 0.155 0.000 1.051 48 V CA 1.612 64.022 62.300 0.182 0.000 1.048 48 V CB -0.381 31.584 31.823 0.236 0.000 0.666 48 V HN 0.303 nan 8.190 nan 0.000 0.456 49 Y N 1.279 121.676 120.300 0.162 0.000 2.181 49 Y HA -0.224 4.326 4.550 -0.000 0.000 0.288 49 Y C 2.557 178.582 175.900 0.208 0.000 1.146 49 Y CA 2.483 60.745 58.100 0.270 0.000 1.164 49 Y CB -0.109 38.507 38.460 0.260 0.000 0.982 49 Y HN 0.492 nan 8.280 nan 0.000 0.515 50 E N -0.428 119.955 120.200 0.306 0.000 2.150 50 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 50 E C 2.149 178.759 176.600 0.016 0.000 0.985 50 E CA 1.216 57.723 56.400 0.177 0.000 0.814 50 E CB -0.172 29.611 29.700 0.139 0.000 0.752 50 E HN 0.508 nan 8.360 nan 0.000 0.466 51 M N 0.555 120.127 119.600 -0.047 0.000 2.117 51 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 51 M C 1.607 177.738 176.300 -0.282 0.000 1.065 51 M CA 1.276 56.488 55.300 -0.145 0.000 1.114 51 M CB -0.172 32.328 32.600 -0.167 0.000 1.361 51 M HN 0.168 nan 8.290 nan 0.000 0.408 52 N N -1.038 117.377 118.700 -0.474 0.000 2.392 52 N HA 0.031 4.771 4.740 -0.000 0.000 0.177 52 N C 0.835 175.793 175.510 -0.920 0.000 1.066 52 N CA 0.983 53.542 53.050 -0.819 0.000 0.895 52 N CB 0.383 38.078 38.487 -1.319 0.000 0.988 52 N HN 0.287 nan 8.380 nan 0.000 0.457 53 F N -0.581 119.236 119.950 -0.222 0.000 2.789 53 F HA 0.338 4.864 4.527 -0.000 0.000 0.320 53 F C 1.517 177.274 175.800 -0.071 0.000 1.079 53 F CA 0.007 57.902 58.000 -0.175 0.000 1.205 53 F CB 0.290 39.087 39.000 -0.338 0.000 1.046 53 F HN -0.049 nan 8.300 nan 0.000 0.586 54 G N 1.489 110.335 108.800 0.077 0.000 2.149 54 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.235 54 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.235 54 G C -0.193 174.768 174.900 0.102 0.000 1.018 54 G CA 0.228 45.368 45.100 0.067 0.000 0.728 54 G HN 0.489 nan 8.290 nan 0.000 0.508 55 E N -1.452 118.846 120.200 0.164 0.000 2.380 55 E HA 0.560 4.910 4.350 -0.000 0.000 0.281 55 E C -0.865 175.853 176.600 0.197 0.000 0.999 55 E CA -1.295 55.195 56.400 0.150 0.000 0.800 55 E CB 1.337 31.117 29.700 0.134 0.000 1.228 55 E HN 0.165 nan 8.360 nan 0.000 0.436 56 K N 2.667 123.126 120.400 0.098 0.000 2.227 56 K HA 0.377 4.697 4.320 -0.000 0.000 0.280 56 K C -2.403 174.169 176.600 -0.047 0.000 1.041 56 K CA -1.756 54.565 56.287 0.056 0.000 0.905 56 K CB 0.770 33.287 32.500 0.028 0.000 1.068 56 K HN 0.283 nan 8.250 nan 0.000 0.470 57 P HA 0.010 nan 4.420 nan 0.000 0.272 57 P C -0.971 176.190 177.300 -0.231 0.000 1.223 57 P CA -0.340 62.564 63.100 -0.326 0.000 0.784 57 P CB 0.718 32.113 31.700 -0.508 0.000 0.923 58 E N 0.799 120.824 120.200 -0.292 0.000 2.408 58 E HA 0.316 4.666 4.350 -0.000 0.000 0.259 58 E C 0.528 177.063 176.600 -0.109 0.000 1.110 58 E CA -0.423 55.887 56.400 -0.150 0.000 0.929 58 E CB 0.276 29.925 29.700 -0.085 0.000 0.971 58 E HN 0.528 nan 8.360 nan 0.000 0.438 59 G N 1.693 110.480 108.800 -0.022 0.000 2.508 59 G HA2 0.007 3.967 3.960 -0.000 0.000 0.278 59 G HA3 0.007 3.967 3.960 -0.000 0.000 0.278 59 G C -0.512 174.421 174.900 0.055 0.000 1.389 59 G CA -0.316 44.813 45.100 0.050 0.000 1.050 59 G HN 0.765 nan 8.290 nan 0.000 0.522 60 D N -0.771 119.741 120.400 0.186 0.000 6.725 60 D HA -0.171 4.469 4.640 -0.000 0.000 0.164 60 D C 1.428 177.703 176.300 -0.041 0.000 1.245 60 D CA 0.069 54.145 54.000 0.126 0.000 0.790 60 D CB -0.048 40.925 40.800 0.288 0.000 1.490 60 D HN 0.217 nan 8.370 nan 0.000 0.862 61 I N 3.648 124.105 120.570 -0.188 0.000 2.454 61 I HA -0.251 3.919 4.170 -0.000 0.000 0.254 61 I C 2.369 178.421 176.117 -0.109 0.000 1.156 61 I CA 2.007 63.194 61.300 -0.187 0.000 1.433 61 I CB -0.243 37.539 38.000 -0.363 0.000 1.082 61 I HN 0.611 nan 8.210 nan 0.000 0.432 62 T N -2.236 112.267 114.554 -0.086 0.000 3.007 62 T HA -0.103 4.247 4.350 -0.000 0.000 0.270 62 T C 1.430 176.123 174.700 -0.011 0.000 1.107 62 T CA 0.824 62.904 62.100 -0.034 0.000 1.118 62 T CB -0.243 68.621 68.868 -0.006 0.000 0.889 62 T HN 0.339 nan 8.240 nan 0.000 0.506 63 Q N 0.731 120.531 119.800 -0.000 0.000 2.188 63 Q HA 0.401 4.741 4.340 -0.000 0.000 0.212 63 Q C -0.229 175.770 176.000 -0.003 0.000 0.846 63 Q CA -0.079 55.730 55.803 0.010 0.000 0.989 63 Q CB 0.707 29.466 28.738 0.036 0.000 1.114 63 Q HN 0.418 nan 8.270 nan 0.000 0.488 64 V N 2.238 122.139 119.914 -0.021 0.000 2.481 64 V HA 0.196 4.316 4.120 -0.000 0.000 0.286 64 V C 0.181 176.247 176.094 -0.047 0.000 1.042 64 V CA -0.955 61.328 62.300 -0.028 0.000 0.928 64 V CB 1.561 33.367 31.823 -0.027 0.000 0.986 64 V HN 0.195 nan 8.190 nan 0.000 0.462 65 N N 3.756 122.427 118.700 -0.048 0.000 2.401 65 N HA 0.053 4.793 4.740 -0.000 0.000 0.255 65 N C 1.472 176.932 175.510 -0.083 0.000 1.110 65 N CA -0.225 52.792 53.050 -0.055 0.000 0.949 65 N CB 0.780 39.240 38.487 -0.044 0.000 1.110 65 N HN 0.744 nan 8.380 nan 0.000 0.490 66 E N 3.914 124.063 120.200 -0.084 0.000 2.169 66 E HA -0.335 4.015 4.350 -0.000 0.000 0.202 66 E C 0.596 177.134 176.600 -0.102 0.000 1.016 66 E CA 1.543 57.881 56.400 -0.102 0.000 0.817 66 E CB -0.253 29.400 29.700 -0.079 0.000 0.736 66 E HN 0.658 nan 8.360 nan 0.000 0.462 67 K N 0.190 120.543 120.400 -0.078 0.000 2.209 67 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 67 K C 2.172 178.720 176.600 -0.086 0.000 1.048 67 K CA 1.547 57.793 56.287 -0.069 0.000 0.940 67 K CB -0.169 32.301 32.500 -0.050 0.000 0.729 67 K HN 0.139 nan 8.250 nan 0.000 0.451 68 T N 1.352 115.843 114.554 -0.105 0.000 2.915 68 T HA -0.013 4.337 4.350 -0.000 0.000 0.269 68 T C 0.828 175.406 174.700 -0.203 0.000 1.071 68 T CA 0.557 62.584 62.100 -0.121 0.000 1.132 68 T CB -0.074 68.733 68.868 -0.103 0.000 0.878 68 T HN 0.080 nan 8.240 nan 0.000 0.479 69 I N 2.500 122.897 120.570 -0.288 0.000 2.588 69 I HA 0.136 4.306 4.170 -0.000 0.000 0.283 69 I C -2.239 173.734 176.117 -0.241 0.000 1.119 69 I CA -2.247 58.773 61.300 -0.466 0.000 1.419 69 I CB 0.637 38.334 38.000 -0.505 0.000 1.394 69 I HN -0.076 nan 8.210 nan 0.000 0.562 70 P HA 0.052 nan 4.420 nan 0.000 0.268 70 P C -1.083 176.273 177.300 0.093 0.000 1.205 70 P CA -0.250 62.818 63.100 -0.052 0.000 0.771 70 P CB 0.387 32.066 31.700 -0.035 0.000 0.858 71 D N 2.396 122.833 120.400 0.063 0.000 2.472 71 D HA 0.079 4.719 4.640 -0.000 0.000 0.237 71 D C 0.444 176.825 176.300 0.134 0.000 1.141 71 D CA 1.195 55.224 54.000 0.048 0.000 0.875 71 D CB 0.020 40.816 40.800 -0.007 0.000 1.192 71 D HN 0.498 nan 8.370 nan 0.000 0.450 72 H N -0.782 118.289 119.070 0.002 0.000 3.017 72 H HA 0.322 4.878 4.556 -0.000 0.000 0.346 72 H C -0.684 174.681 175.328 0.062 0.000 1.286 72 H CA -0.740 55.329 56.048 0.034 0.000 1.120 72 H CB 1.145 30.927 29.762 0.034 0.000 1.860 72 H HN 0.215 nan 8.280 nan 0.000 0.542 73 D N 0.551 121.039 120.400 0.146 0.000 2.338 73 D HA 0.246 4.886 4.640 -0.000 0.000 0.208 73 D C 0.497 176.896 176.300 0.164 0.000 0.997 73 D CA 0.724 54.785 54.000 0.102 0.000 0.880 73 D CB 1.586 42.456 40.800 0.117 0.000 0.980 73 D HN 0.357 nan 8.370 nan 0.000 0.509 74 I N 1.321 122.068 120.570 0.294 0.000 2.569 74 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 74 I C -1.003 175.341 176.117 0.377 0.000 1.088 74 I CA -0.798 60.673 61.300 0.284 0.000 1.047 74 I CB 3.230 41.372 38.000 0.235 0.000 1.237 74 I HN -0.222 nan 8.210 nan 0.000 0.421 75 L N 6.088 127.473 121.223 0.270 0.000 2.298 75 L HA 0.580 4.920 4.340 -0.000 0.000 0.284 75 L C -0.994 175.904 176.870 0.045 0.000 1.013 75 L CA -0.144 54.791 54.840 0.158 0.000 0.824 75 L CB 0.930 43.082 42.059 0.155 0.000 1.221 75 L HN 0.686 nan 8.230 nan 0.000 0.418 76 C N 4.668 123.932 119.300 -0.060 0.000 2.341 76 C HA 0.898 5.358 4.460 -0.000 0.000 0.338 76 C C 0.291 174.984 174.990 -0.494 0.000 1.257 76 C CA -0.424 58.331 59.018 -0.438 0.000 1.883 76 C CB 0.688 28.077 27.740 -0.585 0.000 2.334 76 C HN 0.898 nan 8.230 nan 0.000 0.524 77 A N 2.085 124.530 122.820 -0.624 0.000 2.550 77 A HA 0.628 4.948 4.320 -0.000 0.000 0.282 77 A C -0.238 177.313 177.584 -0.054 0.000 1.071 77 A CA -0.107 51.837 52.037 -0.156 0.000 0.838 77 A CB 0.247 19.349 19.000 0.170 0.000 1.361 77 A HN 1.147 nan 8.150 nan 0.000 0.408 78 G N 2.709 111.516 108.800 0.011 0.000 3.161 78 G HA2 0.531 4.491 3.960 -0.000 0.000 0.328 78 G HA3 0.531 4.491 3.960 -0.000 0.000 0.328 78 G C -0.012 174.834 174.900 -0.089 0.000 1.037 78 G CA -0.436 44.697 45.100 0.054 0.000 1.416 78 G HN 0.889 nan 8.290 nan 0.000 0.486 79 F N 1.467 121.193 119.950 -0.373 0.000 2.403 79 F HA 0.614 5.141 4.527 -0.000 0.000 0.320 79 F C -2.212 173.356 175.800 -0.387 0.000 1.176 79 F CA -3.910 53.635 58.000 -0.759 0.000 1.206 79 F CB -0.650 37.789 39.000 -0.935 0.000 1.235 79 F HN 0.056 nan 8.300 nan 0.000 0.565 80 P HA -0.061 nan 4.420 nan 0.000 0.261 80 P C 0.305 177.605 177.300 0.000 0.000 1.165 80 P CA 0.304 63.376 63.100 -0.047 0.000 0.759 80 P CB 0.168 31.881 31.700 0.022 0.000 0.772 81 C N 1.183 120.489 119.300 0.009 0.000 3.392 81 C HA 0.193 4.653 4.460 -0.000 0.000 0.301 81 C C 1.853 176.880 174.990 0.063 0.000 1.354 81 C CA -0.046 59.018 59.018 0.077 0.000 1.732 81 C CB -1.085 26.640 27.740 -0.025 0.000 2.269 81 C HN 0.419 nan 8.230 nan 0.000 0.673 82 Q N 2.845 122.650 119.800 0.008 0.000 2.197 82 Q HA -0.028 4.312 4.340 -0.000 0.000 0.207 82 Q C 2.309 178.215 176.000 -0.155 0.000 0.984 82 Q CA 2.352 58.121 55.803 -0.057 0.000 0.869 82 Q CB -0.421 28.251 28.738 -0.110 0.000 0.906 82 Q HN 0.820 nan 8.270 nan 0.000 0.426 83 A N -1.107 121.531 122.820 -0.304 0.000 2.206 83 A HA 0.049 4.369 4.320 -0.000 0.000 0.211 83 A C 0.884 177.945 177.584 -0.872 0.000 1.158 83 A CA 0.547 52.229 52.037 -0.591 0.000 0.761 83 A CB -0.105 18.430 19.000 -0.774 0.000 0.801 83 A HN 0.351 nan 8.150 nan 0.000 0.473 84 F N -1.275 118.576 119.950 -0.165 0.000 2.784 84 F HA 0.278 4.805 4.527 -0.000 0.000 0.323 84 F C 1.267 177.016 175.800 -0.086 0.000 1.085 84 F CA -0.272 57.588 58.000 -0.234 0.000 1.196 84 F CB -0.108 38.793 39.000 -0.165 0.000 1.053 84 F HN 0.045 nan 8.300 nan 0.000 0.578 85 S N 2.035 117.777 115.700 0.070 0.000 2.560 85 S HA 0.105 4.575 4.470 -0.000 0.000 0.284 85 S C 1.598 176.229 174.600 0.052 0.000 1.327 85 S CA -0.455 57.782 58.200 0.060 0.000 1.055 85 S CB 0.314 63.538 63.200 0.041 0.000 0.868 85 S HN 0.399 nan 8.310 nan 0.000 0.506 86 I N 2.473 123.077 120.570 0.056 0.000 3.176 86 I HA 0.087 4.257 4.170 -0.000 0.000 0.275 86 I C 1.764 177.903 176.117 0.036 0.000 1.298 86 I CA 0.907 62.237 61.300 0.050 0.000 1.445 86 I CB -0.281 37.746 38.000 0.046 0.000 1.075 86 I HN 0.496 nan 8.210 nan 0.000 0.482 87 S N 0.533 116.253 115.700 0.033 0.000 2.528 87 S HA 0.322 4.792 4.470 -0.000 0.000 0.219 87 S C 1.117 175.727 174.600 0.017 0.000 0.985 87 S CA 0.330 58.548 58.200 0.030 0.000 0.914 87 S CB -0.228 62.996 63.200 0.040 0.000 0.776 87 S HN 0.711 nan 8.310 nan 0.000 0.526 88 G N 0.480 109.283 108.800 0.004 0.000 2.890 88 G HA2 0.363 4.323 3.960 -0.000 0.000 0.189 88 G HA3 0.363 4.323 3.960 -0.000 0.000 0.189 88 G C 0.180 175.068 174.900 -0.019 0.000 1.342 88 G CA -0.407 44.681 45.100 -0.020 0.000 1.026 88 G HN 0.268 nan 8.290 nan 0.000 0.579 89 K N -0.175 120.202 120.400 -0.038 0.000 2.400 89 K HA 0.098 4.418 4.320 -0.000 0.000 0.194 89 K C 0.421 177.012 176.600 -0.016 0.000 1.033 89 K CA 0.180 56.451 56.287 -0.027 0.000 1.021 89 K CB 0.280 32.759 32.500 -0.035 0.000 0.808 89 K HN 0.487 nan 8.250 nan 0.000 0.505 90 Q N -0.090 119.690 119.800 -0.033 0.000 2.481 90 Q HA -0.262 4.078 4.340 -0.000 0.000 0.272 90 Q C 0.209 176.249 176.000 0.066 0.000 1.157 90 Q CA 0.642 56.460 55.803 0.026 0.000 0.935 90 Q CB -1.336 27.494 28.738 0.153 0.000 1.338 90 Q HN 0.309 nan 8.270 nan 0.000 0.494 91 K N -0.033 120.326 120.400 -0.068 0.000 2.362 91 K HA -0.043 4.277 4.320 -0.000 0.000 0.200 91 K C 1.533 178.081 176.600 -0.086 0.000 1.046 91 K CA 0.707 56.969 56.287 -0.040 0.000 0.952 91 K CB -0.100 32.367 32.500 -0.056 0.000 0.753 91 K HN 0.549 nan 8.250 nan 0.000 0.466 92 G N 1.749 110.301 108.800 -0.414 0.000 2.629 92 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.313 92 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.313 92 G C 0.620 175.312 174.900 -0.347 0.000 1.217 92 G CA 0.620 45.246 45.100 -0.789 0.000 0.994 92 G HN 0.204 nan 8.290 nan 0.000 0.549 93 F N 2.154 122.204 119.950 0.167 0.000 2.408 93 F HA 0.123 4.650 4.527 -0.000 0.000 0.300 93 F C 2.643 178.533 175.800 0.150 0.000 1.090 93 F CA 1.678 59.833 58.000 0.258 0.000 1.427 93 F CB -0.097 39.128 39.000 0.376 0.000 1.070 93 F HN 0.278 nan 8.300 nan 0.000 0.549 94 E N -0.258 120.077 120.200 0.225 0.000 2.489 94 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 94 E C 0.264 176.909 176.600 0.075 0.000 1.057 94 E CA 0.189 56.672 56.400 0.138 0.000 0.866 94 E CB -0.304 29.456 29.700 0.100 0.000 0.916 94 E HN 0.318 nan 8.360 nan 0.000 0.500 95 D N 0.326 120.749 120.400 0.039 0.000 2.175 95 D HA 0.052 4.691 4.640 -0.000 0.000 0.248 95 D C 1.165 177.494 176.300 0.050 0.000 1.047 95 D CA -0.050 53.947 54.000 -0.006 0.000 0.883 95 D CB 1.470 42.200 40.800 -0.117 0.000 1.180 95 D HN -0.108 nan 8.370 nan 0.000 0.438 96 S N 3.534 119.267 115.700 0.054 0.000 2.419 96 S HA -0.184 4.286 4.470 -0.000 0.000 0.233 96 S C 1.392 176.054 174.600 0.103 0.000 1.016 96 S CA 0.773 59.027 58.200 0.091 0.000 0.974 96 S CB -0.056 63.201 63.200 0.095 0.000 0.786 96 S HN 0.507 nan 8.310 nan 0.000 0.492 97 R N 1.001 121.542 120.500 0.068 0.000 2.317 97 R HA 0.338 4.678 4.340 -0.000 0.000 0.208 97 R C 1.804 178.147 176.300 0.072 0.000 0.914 97 R CA 0.555 56.699 56.100 0.072 0.000 1.060 97 R CB -0.270 30.060 30.300 0.051 0.000 1.015 97 R HN 0.480 nan 8.270 nan 0.000 0.498 98 G N -0.056 108.785 108.800 0.068 0.000 3.233 98 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.234 98 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.234 98 G C 0.851 176.041 174.900 0.484 0.000 1.137 98 G CA 0.208 45.388 45.100 0.133 0.000 0.763 98 G HN 0.352 nan 8.290 nan 0.000 0.549 99 T N -1.730 113.054 114.554 0.384 0.000 3.054 99 T HA 0.215 4.565 4.350 -0.000 0.000 0.255 99 T C 1.942 176.802 174.700 0.267 0.000 1.035 99 T CA -0.300 62.083 62.100 0.472 0.000 0.941 99 T CB 0.071 69.192 68.868 0.422 0.000 1.026 99 T HN -0.039 nan 8.240 nan 0.000 0.533 100 L N 0.624 121.942 121.223 0.158 0.000 2.261 100 L HA 0.054 4.394 4.340 -0.000 0.000 0.216 100 L C 2.049 178.815 176.870 -0.174 0.000 1.114 100 L CA 1.394 56.257 54.840 0.038 0.000 0.777 100 L CB -1.630 40.403 42.059 -0.043 0.000 0.910 100 L HN 0.371 nan 8.230 nan 0.000 0.440 101 F N 0.759 120.420 119.950 -0.482 0.000 2.161 101 F HA -0.247 4.280 4.527 -0.000 0.000 0.300 101 F C 2.175 177.627 175.800 -0.579 0.000 1.089 101 F CA 1.293 58.807 58.000 -0.810 0.000 1.282 101 F CB -0.467 38.013 39.000 -0.867 0.000 1.010 101 F HN -0.034 nan 8.300 nan 0.000 0.485 102 F N 0.809 120.521 119.950 -0.396 0.000 2.293 102 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 102 F C 2.361 177.946 175.800 -0.359 0.000 1.086 102 F CA 1.219 58.952 58.000 -0.444 0.000 1.375 102 F CB -1.049 37.827 39.000 -0.206 0.000 1.045 102 F HN 0.034 nan 8.300 nan 0.000 0.516 103 D N 0.468 120.792 120.400 -0.126 0.000 2.117 103 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 103 D C 2.477 178.670 176.300 -0.179 0.000 0.982 103 D CA 1.238 55.182 54.000 -0.093 0.000 0.828 103 D CB -0.200 40.593 40.800 -0.012 0.000 0.967 103 D HN 0.281 nan 8.370 nan 0.000 0.464 104 I N 1.540 121.935 120.570 -0.291 0.000 2.179 104 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 104 I C 2.670 178.564 176.117 -0.372 0.000 1.088 104 I CA 0.892 62.008 61.300 -0.305 0.000 1.357 104 I CB -0.258 37.510 38.000 -0.386 0.000 1.051 104 I HN -0.093 nan 8.210 nan 0.000 0.409 105 A N 0.746 123.207 122.820 -0.599 0.000 1.908 105 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 105 A C 2.446 179.895 177.584 -0.225 0.000 1.181 105 A CA 1.900 53.669 52.037 -0.447 0.000 0.627 105 A CB -0.723 17.978 19.000 -0.499 0.000 0.818 105 A HN 0.349 nan 8.150 nan 0.000 0.445 106 R N -0.370 120.018 120.500 -0.186 0.000 2.091 106 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 106 R C 1.960 178.203 176.300 -0.095 0.000 1.136 106 R CA 1.885 57.919 56.100 -0.111 0.000 0.959 106 R CB -0.384 29.862 30.300 -0.090 0.000 0.856 106 R HN 0.597 nan 8.270 nan 0.000 0.437 107 I N -0.002 120.502 120.570 -0.109 0.000 2.252 107 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 107 I C 2.268 178.359 176.117 -0.044 0.000 1.102 107 I CA 0.812 62.066 61.300 -0.076 0.000 1.385 107 I CB -0.187 37.762 38.000 -0.084 0.000 1.064 107 I HN 0.022 nan 8.210 nan 0.000 0.414 108 V N 0.941 120.812 119.914 -0.072 0.000 2.255 108 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 108 V C 2.643 178.732 176.094 -0.009 0.000 1.051 108 V CA 2.112 64.378 62.300 -0.056 0.000 1.018 108 V CB -0.825 30.896 31.823 -0.170 0.000 0.641 108 V HN 0.415 nan 8.190 nan 0.000 0.445 109 R N -0.481 120.003 120.500 -0.026 0.000 2.133 109 R HA -0.223 4.117 4.340 -0.000 0.000 0.247 109 R C 2.355 178.657 176.300 0.003 0.000 1.151 109 R CA 1.865 57.967 56.100 0.003 0.000 0.971 109 R CB -0.116 30.172 30.300 -0.020 0.000 0.866 109 R HN 0.501 nan 8.270 nan 0.000 0.447 110 E N -0.010 120.181 120.200 -0.015 0.000 2.042 110 E HA -0.075 4.275 4.350 -0.000 0.000 0.189 110 E C 1.727 178.315 176.600 -0.020 0.000 0.974 110 E CA 0.937 57.325 56.400 -0.020 0.000 0.806 110 E CB 0.182 29.862 29.700 -0.033 0.000 0.769 110 E HN 0.178 nan 8.360 nan 0.000 0.451 111 K N 0.515 120.904 120.400 -0.019 0.000 2.305 111 K HA 0.004 4.324 4.320 -0.000 0.000 0.199 111 K C 0.666 177.214 176.600 -0.087 0.000 1.047 111 K CA 0.810 57.061 56.287 -0.061 0.000 0.976 111 K CB -0.488 31.995 32.500 -0.029 0.000 0.765 111 K HN 0.093 nan 8.250 nan 0.000 0.474 112 K N 2.699 123.099 120.400 -0.000 0.000 4.814 112 K HA -0.158 4.162 4.320 -0.000 0.000 0.295 112 K C -2.350 174.259 176.600 0.015 0.000 0.828 112 K CA 1.080 57.417 56.287 0.084 0.000 0.895 112 K CB -2.508 30.021 32.500 0.048 0.000 1.810 112 K HN 0.284 nan 8.250 nan 0.000 0.418 113 P HA 0.243 nan 4.420 nan 0.000 0.276 113 P C 0.230 177.614 177.300 0.140 0.000 1.261 113 P CA -0.402 62.674 63.100 -0.040 0.000 0.800 113 P CB 0.918 32.584 31.700 -0.056 0.000 1.066 114 K N -0.568 119.889 120.400 0.096 0.000 2.097 114 K HA 0.069 4.389 4.320 -0.000 0.000 0.205 114 K C 0.392 177.105 176.600 0.188 0.000 1.050 114 K CA 1.100 57.463 56.287 0.126 0.000 0.938 114 K CB -0.055 32.509 32.500 0.105 0.000 0.718 114 K HN 0.256 nan 8.250 nan 0.000 0.442 115 V N 1.055 121.046 119.914 0.128 0.000 2.789 115 V HA 0.271 4.391 4.120 -0.000 0.000 0.311 115 V C -0.828 175.272 176.094 0.011 0.000 1.073 115 V CA -0.993 61.298 62.300 -0.015 0.000 0.921 115 V CB 2.310 34.039 31.823 -0.157 0.000 1.009 115 V HN -0.245 nan 8.190 nan 0.000 0.426 116 V N 4.568 124.435 119.914 -0.078 0.000 2.407 116 V HA 0.476 4.596 4.120 -0.000 0.000 0.291 116 V C -1.038 175.081 176.094 0.041 0.000 1.018 116 V CA -0.426 61.855 62.300 -0.033 0.000 0.842 116 V CB 1.610 33.346 31.823 -0.146 0.000 0.996 116 V HN 0.694 nan 8.190 nan 0.000 0.426 117 F N 7.022 126.923 119.950 -0.082 0.000 2.366 117 F HA 0.725 5.252 4.527 -0.000 0.000 0.366 117 F C -0.424 175.385 175.800 0.015 0.000 1.096 117 F CA -1.593 56.392 58.000 -0.024 0.000 1.060 117 F CB 1.251 40.260 39.000 0.015 0.000 1.282 117 F HN 0.397 nan 8.300 nan 0.000 0.450 118 M N 4.089 123.948 119.600 0.432 0.000 2.705 118 M HA 0.485 4.965 4.480 -0.000 0.000 0.311 118 M C -0.651 175.790 176.300 0.236 0.000 1.214 118 M CA -0.750 54.704 55.300 0.257 0.000 0.920 118 M CB 2.547 35.352 32.600 0.340 0.000 1.687 118 M HN 0.427 nan 8.290 nan 0.000 0.481 119 E N 1.729 121.935 120.200 0.011 0.000 2.366 119 E HA 0.497 4.847 4.350 -0.000 0.000 0.278 119 E C -2.160 174.079 176.600 -0.602 0.000 0.923 119 E CA -0.332 55.933 56.400 -0.226 0.000 0.761 119 E CB 2.524 32.210 29.700 -0.023 0.000 1.231 119 E HN 0.836 nan 8.360 nan 0.000 0.443 120 N N 0.945 119.243 118.700 -0.671 0.000 3.308 120 N HA 0.237 4.977 4.740 -0.000 0.000 0.276 120 N C -0.741 174.503 175.510 -0.443 0.000 1.533 120 N CA -0.041 52.566 53.050 -0.737 0.000 0.878 120 N CB 1.527 39.260 38.487 -1.256 0.000 1.566 120 N HN 0.304 nan 8.380 nan 0.000 0.546 121 V N 0.400 120.150 119.914 -0.273 0.000 3.051 121 V HA 0.227 4.347 4.120 -0.000 0.000 0.306 121 V C 1.843 177.893 176.094 -0.073 0.000 1.083 121 V CA -0.067 62.157 62.300 -0.125 0.000 1.104 121 V CB 0.794 32.605 31.823 -0.021 0.000 1.027 121 V HN 0.879 nan 8.190 nan 0.000 0.483 122 K N 1.853 122.226 120.400 -0.045 0.000 2.063 122 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 122 K C 1.773 178.396 176.600 0.037 0.000 1.048 122 K CA 2.395 58.675 56.287 -0.012 0.000 0.928 122 K CB -0.316 32.182 32.500 -0.003 0.000 0.713 122 K HN 0.877 nan 8.250 nan 0.000 0.442 123 N N 0.067 118.801 118.700 0.057 0.000 2.443 123 N HA -0.165 4.575 4.740 -0.000 0.000 0.184 123 N C 1.329 176.900 175.510 0.103 0.000 1.037 123 N CA 0.678 53.778 53.050 0.083 0.000 0.896 123 N CB -0.286 38.261 38.487 0.101 0.000 0.959 123 N HN 0.280 nan 8.380 nan 0.000 0.442 124 F N 0.518 120.412 119.950 -0.094 0.000 2.216 124 F HA -0.045 4.482 4.527 -0.000 0.000 0.300 124 F C 2.077 177.806 175.800 -0.117 0.000 1.085 124 F CA 1.214 59.084 58.000 -0.217 0.000 1.326 124 F CB -0.219 38.554 39.000 -0.378 0.000 1.027 124 F HN 0.115 nan 8.300 nan 0.000 0.497 125 A N -1.448 121.433 122.820 0.102 0.000 2.066 125 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 125 A C 2.147 179.736 177.584 0.008 0.000 1.157 125 A CA 1.721 53.796 52.037 0.063 0.000 0.670 125 A CB -0.614 18.430 19.000 0.074 0.000 0.804 125 A HN 0.379 nan 8.150 nan 0.000 0.453 126 S N -1.617 114.088 115.700 0.008 0.000 2.514 126 S HA 0.094 4.564 4.470 -0.000 0.000 0.223 126 S C 0.728 175.321 174.600 -0.011 0.000 1.046 126 S CA -0.564 57.637 58.200 0.002 0.000 0.914 126 S CB -0.355 62.854 63.200 0.016 0.000 0.807 126 S HN 0.739 nan 8.310 nan 0.000 0.497 127 H N 3.096 122.103 119.070 -0.106 0.000 3.177 127 H HA -0.095 4.461 4.556 -0.000 0.000 0.313 127 H C -0.020 175.242 175.328 -0.111 0.000 0.983 127 H CA 1.575 57.561 56.048 -0.104 0.000 1.358 127 H CB -0.027 29.658 29.762 -0.128 0.000 1.294 127 H HN 0.209 nan 8.280 nan 0.000 0.587 128 D N 3.711 123.734 120.400 -0.628 0.000 2.737 128 D HA -0.249 4.391 4.640 -0.000 0.000 0.238 128 D C -0.152 176.045 176.300 -0.172 0.000 1.157 128 D CA 1.584 55.339 54.000 -0.409 0.000 0.694 128 D CB -1.675 38.895 40.800 -0.384 0.000 1.021 128 D HN 0.914 nan 8.370 nan 0.000 0.420 129 N N -0.745 117.879 118.700 -0.127 0.000 2.696 129 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 129 N C 1.119 176.602 175.510 -0.046 0.000 1.090 129 N CA 1.300 54.311 53.050 -0.066 0.000 0.716 129 N CB -1.091 37.366 38.487 -0.050 0.000 1.020 129 N HN 0.882 nan 8.380 nan 0.000 0.548 130 G N -1.250 107.517 108.800 -0.056 0.000 2.184 130 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.264 130 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.264 130 G C 0.944 175.823 174.900 -0.035 0.000 0.975 130 G CA 0.477 45.554 45.100 -0.038 0.000 0.642 130 G HN 0.495 nan 8.290 nan 0.000 0.536 131 N N 0.324 119.005 118.700 -0.032 0.000 2.188 131 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 131 N C 2.213 177.743 175.510 0.032 0.000 1.018 131 N CA 1.821 54.878 53.050 0.012 0.000 0.858 131 N CB -0.431 38.076 38.487 0.034 0.000 0.989 131 N HN 0.494 nan 8.380 nan 0.000 0.426 132 T N 1.981 116.513 114.554 -0.036 0.000 2.708 132 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 132 T C 1.998 176.541 174.700 -0.261 0.000 1.037 132 T CA 0.652 62.658 62.100 -0.158 0.000 1.146 132 T CB -0.296 68.245 68.868 -0.546 0.000 0.865 132 T HN 0.074 nan 8.240 nan 0.000 0.435 133 L N 1.341 122.412 121.223 -0.254 0.000 2.027 133 L HA -0.005 4.335 4.340 -0.000 0.000 0.206 133 L C 2.433 179.273 176.870 -0.051 0.000 1.074 133 L CA 1.790 56.584 54.840 -0.076 0.000 0.745 133 L CB -0.663 41.422 42.059 0.042 0.000 0.898 133 L HN 0.050 nan 8.230 nan 0.000 0.433 134 E N -0.410 119.771 120.200 -0.032 0.000 2.097 134 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 134 E C 2.299 178.857 176.600 -0.070 0.000 1.000 134 E CA 1.609 57.986 56.400 -0.037 0.000 0.804 134 E CB -0.461 29.238 29.700 -0.001 0.000 0.740 134 E HN 0.420 nan 8.360 nan 0.000 0.454 135 V N 0.734 120.637 119.914 -0.017 0.000 2.332 135 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 135 V C 2.560 178.597 176.094 -0.095 0.000 1.055 135 V CA 1.469 63.778 62.300 0.015 0.000 1.038 135 V CB -0.483 31.434 31.823 0.156 0.000 0.651 135 V HN 0.078 nan 8.190 nan 0.000 0.450 136 V N -0.187 119.567 119.914 -0.267 0.000 2.307 136 V HA -0.288 3.832 4.120 -0.000 0.000 0.245 136 V C 2.396 178.127 176.094 -0.604 0.000 1.045 136 V CA 2.381 64.342 62.300 -0.565 0.000 1.024 136 V CB -0.702 30.782 31.823 -0.565 0.000 0.651 136 V HN 0.560 nan 8.190 nan 0.000 0.449 137 K N 0.372 120.264 120.400 -0.847 0.000 2.020 137 K HA -0.262 4.058 4.320 -0.000 0.000 0.212 137 K C 2.061 178.409 176.600 -0.419 0.000 1.050 137 K CA 2.172 57.808 56.287 -1.086 0.000 0.929 137 K CB -0.252 31.888 32.500 -0.600 0.000 0.714 137 K HN 0.435 nan 8.250 nan 0.000 0.443 138 N N 0.155 118.730 118.700 -0.209 0.000 2.120 138 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 138 N C 1.735 177.231 175.510 -0.024 0.000 1.024 138 N CA 1.749 54.755 53.050 -0.073 0.000 0.852 138 N CB -0.771 37.698 38.487 -0.029 0.000 1.003 138 N HN 0.269 nan 8.380 nan 0.000 0.424 139 T N 1.786 116.342 114.554 0.004 0.000 2.684 139 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 139 T C 1.906 176.652 174.700 0.076 0.000 1.036 139 T CA 1.039 63.198 62.100 0.098 0.000 1.148 139 T CB -0.069 68.974 68.868 0.293 0.000 0.863 139 T HN 0.127 nan 8.240 nan 0.000 0.436 140 M N 1.506 121.126 119.600 0.032 0.000 2.132 140 M HA -0.008 4.472 4.480 -0.000 0.000 0.263 140 M C 1.959 178.347 176.300 0.145 0.000 1.065 140 M CA 1.241 56.578 55.300 0.062 0.000 1.122 140 M CB -1.557 31.068 32.600 0.042 0.000 1.365 140 M HN 0.354 nan 8.290 nan 0.000 0.411 141 N N 0.413 119.160 118.700 0.077 0.000 2.120 141 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 141 N C 1.869 177.437 175.510 0.098 0.000 1.024 141 N CA 1.563 54.672 53.050 0.098 0.000 0.852 141 N CB -0.148 38.369 38.487 0.051 0.000 1.003 141 N HN 0.574 nan 8.380 nan 0.000 0.424 142 E N 1.241 121.486 120.200 0.075 0.000 2.268 142 E HA -0.036 4.314 4.350 -0.000 0.000 0.195 142 E C 1.695 178.349 176.600 0.090 0.000 0.995 142 E CA 0.627 57.066 56.400 0.065 0.000 0.836 142 E CB -0.751 28.976 29.700 0.046 0.000 0.763 142 E HN 0.345 nan 8.360 nan 0.000 0.491 143 L N -0.291 121.019 121.223 0.145 0.000 2.599 143 L HA 0.140 4.480 4.340 -0.000 0.000 0.230 143 L C 0.511 177.557 176.870 0.293 0.000 1.141 143 L CA 0.547 55.516 54.840 0.214 0.000 0.877 143 L CB 0.137 42.327 42.059 0.219 0.000 1.009 143 L HN 0.306 nan 8.230 nan 0.000 0.447 144 D N -1.142 119.369 120.400 0.186 0.000 2.846 144 D HA -0.231 4.409 4.640 -0.000 0.000 0.231 144 D C -0.912 175.343 176.300 -0.074 0.000 1.102 144 D CA 0.636 54.661 54.000 0.041 0.000 0.744 144 D CB -1.162 39.606 40.800 -0.054 0.000 1.092 144 D HN 0.191 nan 8.370 nan 0.000 0.437 145 Y N -0.282 120.056 120.300 0.063 0.000 2.536 145 Y HA 0.529 5.079 4.550 -0.000 0.000 0.347 145 Y C 0.863 176.826 175.900 0.106 0.000 1.000 145 Y CA -0.506 57.648 58.100 0.090 0.000 1.051 145 Y CB 1.719 40.236 38.460 0.094 0.000 1.259 145 Y HN 0.033 nan 8.280 nan 0.000 0.468 146 S N 1.361 117.224 115.700 0.271 0.000 2.603 146 S HA 0.571 5.041 4.470 -0.000 0.000 0.268 146 S C -1.060 173.648 174.600 0.181 0.000 1.317 146 S CA -0.426 57.876 58.200 0.170 0.000 1.012 146 S CB 0.861 64.150 63.200 0.148 0.000 0.926 146 S HN 0.477 nan 8.310 nan 0.000 0.539 147 F N 1.893 121.736 119.950 -0.179 0.000 2.539 147 F HA 0.425 4.952 4.527 -0.000 0.000 0.328 147 F C -0.769 174.884 175.800 -0.245 0.000 1.148 147 F CA -0.646 57.276 58.000 -0.131 0.000 0.940 147 F CB 1.353 40.349 39.000 -0.006 0.000 1.194 147 F HN 0.694 nan 8.300 nan 0.000 0.438 148 H N 5.056 123.938 119.070 -0.313 0.000 2.646 148 H HA 0.762 5.318 4.556 -0.000 0.000 0.328 148 H C -0.945 174.300 175.328 -0.138 0.000 0.998 148 H CA -0.707 55.298 56.048 -0.072 0.000 1.225 148 H CB 1.580 31.413 29.762 0.118 0.000 1.457 148 H HN 0.733 nan 8.280 nan 0.000 0.505 149 A N 3.333 126.175 122.820 0.037 0.000 2.414 149 A HA 0.672 4.992 4.320 -0.000 0.000 0.306 149 A C -0.622 176.927 177.584 -0.059 0.000 1.054 149 A CA -0.734 51.293 52.037 -0.016 0.000 0.724 149 A CB 2.079 20.974 19.000 -0.175 0.000 1.267 149 A HN 0.653 nan 8.150 nan 0.000 0.418 150 K N 1.633 121.859 120.400 -0.291 0.000 2.572 150 K HA 0.495 4.815 4.320 -0.000 0.000 0.263 150 K C -1.862 174.587 176.600 -0.251 0.000 0.932 150 K CA -0.535 55.472 56.287 -0.467 0.000 0.838 150 K CB 2.047 33.838 32.500 -1.183 0.000 1.366 150 K HN 0.493 nan 8.250 nan 0.000 0.425 151 V N 5.234 125.072 119.914 -0.126 0.000 2.461 151 V HA 0.385 4.505 4.120 -0.000 0.000 0.275 151 V C -0.167 175.943 176.094 0.026 0.000 1.047 151 V CA -0.350 61.935 62.300 -0.025 0.000 0.955 151 V CB 0.809 32.622 31.823 -0.017 0.000 0.988 151 V HN 0.563 nan 8.190 nan 0.000 0.471 152 L N 4.322 125.648 121.223 0.172 0.000 2.381 152 L HA 0.582 4.922 4.340 -0.000 0.000 0.268 152 L C -0.342 176.662 176.870 0.222 0.000 0.997 152 L CA -0.667 54.287 54.840 0.191 0.000 0.818 152 L CB 2.229 44.342 42.059 0.090 0.000 1.310 152 L HN 0.502 nan 8.230 nan 0.000 0.416 153 N N 0.909 119.729 118.700 0.198 0.000 2.419 153 N HA 0.348 5.088 4.740 -0.000 0.000 0.277 153 N C 0.557 176.179 175.510 0.187 0.000 1.006 153 N CA -0.036 53.099 53.050 0.142 0.000 0.923 153 N CB 2.179 40.704 38.487 0.064 0.000 1.140 153 N HN 0.755 nan 8.380 nan 0.000 0.488 154 A N 3.503 126.410 122.820 0.145 0.000 1.986 154 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 154 A C 1.910 179.532 177.584 0.063 0.000 1.171 154 A CA 1.705 53.822 52.037 0.133 0.000 0.640 154 A CB -0.685 18.363 19.000 0.081 0.000 0.811 154 A HN 0.765 nan 8.150 nan 0.000 0.451 155 L N -2.348 118.874 121.223 -0.002 0.000 2.353 155 L HA -0.039 4.301 4.340 -0.000 0.000 0.220 155 L C 0.875 177.612 176.870 -0.223 0.000 1.133 155 L CA 2.146 56.934 54.840 -0.086 0.000 0.798 155 L CB -0.663 41.363 42.059 -0.056 0.000 0.922 155 L HN 0.145 nan 8.230 nan 0.000 0.445 156 D N -1.159 119.062 120.400 -0.298 0.000 2.340 156 D HA 0.012 4.652 4.640 -0.000 0.000 0.220 156 D C 0.135 175.577 176.300 -1.430 0.000 1.039 156 D CA 0.710 54.274 54.000 -0.727 0.000 0.866 156 D CB 0.159 40.526 40.800 -0.720 0.000 0.913 156 D HN 0.544 nan 8.370 nan 0.000 0.523 157 Y N -0.552 119.384 120.300 -0.606 0.000 2.634 157 Y HA 0.352 4.902 4.550 -0.000 0.000 0.292 157 Y C 1.465 177.212 175.900 -0.255 0.000 0.996 157 Y CA -0.494 57.169 58.100 -0.728 0.000 1.165 157 Y CB 1.118 39.465 38.460 -0.188 0.000 1.194 157 Y HN -0.044 nan 8.280 nan 0.000 0.585 158 G N 0.450 109.112 108.800 -0.230 0.000 2.179 158 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 158 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 158 G C -0.182 174.743 174.900 0.040 0.000 0.977 158 G CA -0.057 45.141 45.100 0.162 0.000 0.641 158 G HN 0.224 nan 8.290 nan 0.000 0.533 159 I N 1.848 122.413 120.570 -0.007 0.000 2.362 159 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 159 I C -1.935 174.143 176.117 -0.066 0.000 0.994 159 I CA -2.809 58.477 61.300 -0.022 0.000 1.158 159 I CB 1.590 39.600 38.000 0.018 0.000 1.315 159 I HN -0.139 nan 8.210 nan 0.000 0.451 160 P HA 0.074 nan 4.420 nan 0.000 0.232 160 P C -0.393 176.886 177.300 -0.035 0.000 1.738 160 P CA 0.219 63.266 63.100 -0.089 0.000 0.948 160 P CB 0.208 31.842 31.700 -0.110 0.000 1.943 161 Q N 0.795 120.582 119.800 -0.022 0.000 2.340 161 Q HA 0.290 4.630 4.340 -0.000 0.000 0.276 161 Q C -1.125 174.875 176.000 -0.000 0.000 1.048 161 Q CA -0.883 54.915 55.803 -0.007 0.000 0.832 161 Q CB 2.357 31.095 28.738 0.001 0.000 1.373 161 Q HN -0.055 nan 8.270 nan 0.000 0.409 162 K N 3.540 123.936 120.400 -0.007 0.000 2.231 162 K HA 0.287 4.607 4.320 -0.000 0.000 0.275 162 K C -0.913 175.691 176.600 0.007 0.000 1.105 162 K CA -0.115 56.170 56.287 -0.003 0.000 0.931 162 K CB 0.479 32.967 32.500 -0.020 0.000 1.296 162 K HN 0.478 nan 8.250 nan 0.000 0.446 163 R N 3.892 124.408 120.500 0.027 0.000 2.545 163 R HA 0.131 4.471 4.340 -0.000 0.000 0.289 163 R C -1.178 175.153 176.300 0.052 0.000 1.327 163 R CA -0.413 55.708 56.100 0.035 0.000 1.040 163 R CB 0.934 31.262 30.300 0.046 0.000 1.176 163 R HN 0.604 nan 8.270 nan 0.000 0.518 164 E N 4.269 124.489 120.200 0.033 0.000 2.167 164 E HA 0.305 4.655 4.350 -0.000 0.000 0.284 164 E C -0.350 176.243 176.600 -0.011 0.000 1.016 164 E CA -0.673 55.748 56.400 0.035 0.000 0.817 164 E CB 1.242 30.956 29.700 0.023 0.000 1.080 164 E HN 0.210 nan 8.360 nan 0.000 0.397 165 R N 2.146 122.624 120.500 -0.037 0.000 2.837 165 R HA 0.504 4.844 4.340 -0.000 0.000 0.271 165 R C -0.482 175.603 176.300 -0.358 0.000 0.993 165 R CA -0.965 54.985 56.100 -0.251 0.000 0.931 165 R CB 1.608 31.645 30.300 -0.439 0.000 1.206 165 R HN 0.558 nan 8.270 nan 0.000 0.474 166 I N 1.516 121.833 120.570 -0.420 0.000 2.353 166 I HA 0.339 4.509 4.170 -0.000 0.000 0.293 166 I C -1.084 174.745 176.117 -0.480 0.000 0.992 166 I CA -0.760 60.359 61.300 -0.301 0.000 1.268 166 I CB 0.597 38.514 38.000 -0.140 0.000 1.387 166 I HN 0.415 nan 8.210 nan 0.000 0.478 167 Y N 7.250 127.562 120.300 0.021 0.000 2.341 167 Y HA 0.508 5.058 4.550 -0.000 0.000 0.338 167 Y C -0.295 175.734 175.900 0.215 0.000 0.965 167 Y CA -0.719 57.498 58.100 0.194 0.000 1.108 167 Y CB 1.769 40.422 38.460 0.323 0.000 1.180 167 Y HN 0.385 nan 8.280 nan 0.000 0.458 168 M N 5.435 125.227 119.600 0.319 0.000 2.134 168 M HA 0.463 4.943 4.480 -0.000 0.000 0.310 168 M C -1.541 174.831 176.300 0.120 0.000 0.966 168 M CA -0.538 54.836 55.300 0.124 0.000 0.922 168 M CB 1.329 33.997 32.600 0.113 0.000 1.537 168 M HN 0.415 nan 8.290 nan 0.000 0.424 169 I N 2.918 123.442 120.570 -0.075 0.000 2.404 169 I HA 0.446 4.616 4.170 -0.000 0.000 0.293 169 I C -0.808 175.112 176.117 -0.329 0.000 0.992 169 I CA -0.299 60.784 61.300 -0.362 0.000 1.149 169 I CB 1.786 39.257 38.000 -0.882 0.000 1.315 169 I HN 0.692 nan 8.210 nan 0.000 0.446 170 C N 5.937 125.027 119.300 -0.350 0.000 2.431 170 C HA 0.615 5.075 4.460 -0.000 0.000 0.321 170 C C -0.536 174.356 174.990 -0.163 0.000 1.202 170 C CA -1.032 57.928 59.018 -0.096 0.000 1.398 170 C CB 0.062 27.860 27.740 0.097 0.000 2.047 170 C HN 0.436 nan 8.230 nan 0.000 0.465 171 F N 1.405 121.484 119.950 0.214 0.000 2.443 171 F HA 0.554 5.081 4.527 -0.000 0.000 0.335 171 F C 0.859 176.722 175.800 0.105 0.000 1.104 171 F CA -0.613 57.485 58.000 0.163 0.000 1.013 171 F CB 0.914 39.954 39.000 0.067 0.000 1.136 171 F HN 0.485 nan 8.300 nan 0.000 0.470 172 R N 2.226 122.755 120.500 0.049 0.000 2.489 172 R HA 0.054 4.394 4.340 -0.000 0.000 0.287 172 R C 1.134 177.329 176.300 -0.174 0.000 1.053 172 R CA -0.151 55.648 56.100 -0.501 0.000 1.036 172 R CB 0.377 30.400 30.300 -0.463 0.000 0.966 172 R HN 0.662 nan 8.270 nan 0.000 0.432 173 N N 2.932 121.511 118.700 -0.201 0.000 2.137 173 N HA -0.225 4.514 4.740 -0.000 0.000 0.190 173 N C 0.819 176.297 175.510 -0.053 0.000 1.017 173 N CA 1.793 54.800 53.050 -0.070 0.000 0.859 173 N CB -0.182 38.269 38.487 -0.060 0.000 1.002 173 N HN 0.698 nan 8.380 nan 0.000 0.428 174 D N 0.577 120.929 120.400 -0.079 0.000 2.351 174 D HA -0.145 4.495 4.640 -0.000 0.000 0.216 174 D C 1.688 177.968 176.300 -0.035 0.000 0.968 174 D CA 0.443 54.412 54.000 -0.052 0.000 0.899 174 D CB -0.388 40.377 40.800 -0.059 0.000 0.907 174 D HN 0.324 nan 8.370 nan 0.000 0.514 175 L N -0.355 120.853 121.223 -0.025 0.000 2.492 175 L HA -0.025 4.315 4.340 -0.000 0.000 0.223 175 L C 0.519 177.380 176.870 -0.016 0.000 1.132 175 L CA 0.013 54.848 54.840 -0.008 0.000 0.850 175 L CB -0.765 41.314 42.059 0.033 0.000 0.966 175 L HN -0.036 nan 8.230 nan 0.000 0.454 176 N N 1.082 119.776 118.700 -0.010 0.000 2.705 176 N HA -0.213 4.527 4.740 -0.000 0.000 0.255 176 N C -0.455 175.039 175.510 -0.027 0.000 1.008 176 N CA 0.244 53.290 53.050 -0.007 0.000 0.742 176 N CB -0.758 37.726 38.487 -0.006 0.000 0.906 176 N HN 0.070 nan 8.380 nan 0.000 0.541 177 I N 0.944 121.469 120.570 -0.075 0.000 2.396 177 I HA 0.071 4.241 4.170 -0.000 0.000 0.289 177 I C 1.157 177.202 176.117 -0.119 0.000 1.056 177 I CA 0.350 61.527 61.300 -0.204 0.000 1.365 177 I CB 1.387 39.003 38.000 -0.640 0.000 1.407 177 I HN 0.372 nan 8.210 nan 0.000 0.509 178 Q N 4.248 123.999 119.800 -0.082 0.000 2.164 178 Q HA 0.095 4.435 4.340 -0.000 0.000 0.226 178 Q C 0.454 176.407 176.000 -0.079 0.000 0.813 178 Q CA 0.125 55.911 55.803 -0.029 0.000 0.978 178 Q CB 0.464 29.205 28.738 0.006 0.000 1.149 178 Q HN 0.760 nan 8.270 nan 0.000 0.489 179 N N -0.440 118.170 118.700 -0.149 0.000 2.282 179 N HA 0.045 4.785 4.740 -0.000 0.000 0.240 179 N C -0.385 174.987 175.510 -0.231 0.000 1.182 179 N CA -0.448 52.483 53.050 -0.198 0.000 0.874 179 N CB -0.299 38.026 38.487 -0.271 0.000 1.126 179 N HN -0.047 nan 8.380 nan 0.000 0.516 180 F N 3.059 122.767 119.950 -0.403 0.000 2.429 180 F HA 0.296 4.823 4.527 -0.000 0.000 0.348 180 F C 0.170 175.732 175.800 -0.397 0.000 1.109 180 F CA -0.385 57.359 58.000 -0.425 0.000 1.232 180 F CB 0.808 39.511 39.000 -0.494 0.000 1.157 180 F HN 0.248 nan 8.300 nan 0.000 0.564 181 Q N 5.037 123.946 119.800 -1.484 0.000 2.340 181 Q HA 0.389 4.729 4.340 -0.000 0.000 0.276 181 Q C -1.873 173.383 176.000 -1.239 0.000 1.048 181 Q CA -0.882 54.289 55.803 -1.053 0.000 0.832 181 Q CB 1.592 30.047 28.738 -0.472 0.000 1.373 181 Q HN 0.537 nan 8.270 nan 0.000 0.409 182 F N 2.986 122.570 119.950 -0.610 0.000 2.471 182 F HA 0.295 4.822 4.527 -0.000 0.000 0.353 182 F C -1.636 174.039 175.800 -0.210 0.000 1.113 182 F CA -1.576 56.228 58.000 -0.327 0.000 1.262 182 F CB 0.380 39.319 39.000 -0.102 0.000 1.146 182 F HN 0.431 nan 8.300 nan 0.000 0.578 183 P HA -0.033 nan 4.420 nan 0.000 0.267 183 P C -0.913 176.509 177.300 0.204 0.000 1.200 183 P CA -0.237 62.912 63.100 0.081 0.000 0.772 183 P CB 0.555 32.301 31.700 0.076 0.000 0.855 184 K N 3.218 123.686 120.400 0.113 0.000 2.218 184 K HA 0.356 4.676 4.320 -0.000 0.000 0.276 184 K C -1.834 174.739 176.600 -0.045 0.000 1.022 184 K CA -2.104 54.215 56.287 0.054 0.000 0.946 184 K CB -0.370 32.129 32.500 -0.002 0.000 1.000 184 K HN 0.423 nan 8.250 nan 0.000 0.468 185 P HA 0.229 nan 4.420 nan 0.000 0.272 185 P C -0.675 176.400 177.300 -0.374 0.000 1.240 185 P CA -0.209 62.468 63.100 -0.705 0.000 0.791 185 P CB 0.343 31.712 31.700 -0.551 0.000 0.978 186 F N -3.059 116.630 119.950 -0.437 0.000 2.662 186 F HA 0.505 5.032 4.527 -0.000 0.000 0.312 186 F C -0.301 175.369 175.800 -0.217 0.000 1.113 186 F CA -1.888 55.950 58.000 -0.269 0.000 0.951 186 F CB 0.698 39.551 39.000 -0.245 0.000 1.344 186 F HN 0.283 nan 8.300 nan 0.000 0.462 187 E N 1.665 121.974 120.200 0.181 0.000 2.480 187 E HA 0.177 4.527 4.350 -0.000 0.000 0.258 187 E C -1.045 175.633 176.600 0.130 0.000 0.984 187 E CA -0.469 55.987 56.400 0.093 0.000 0.930 187 E CB 0.735 30.480 29.700 0.075 0.000 0.936 187 E HN 0.699 nan 8.360 nan 0.000 0.466 188 L N 5.354 126.570 121.223 -0.012 0.000 2.360 188 L HA 0.143 4.483 4.340 -0.000 0.000 0.276 188 L C 0.228 177.017 176.870 -0.135 0.000 1.121 188 L CA 0.172 54.949 54.840 -0.105 0.000 0.845 188 L CB 0.769 42.699 42.059 -0.214 0.000 1.143 188 L HN 0.661 nan 8.230 nan 0.000 0.452 189 N N 1.034 119.631 118.700 -0.172 0.000 2.197 189 N HA 0.140 4.880 4.740 -0.000 0.000 0.228 189 N C -0.714 174.644 175.510 -0.253 0.000 1.212 189 N CA -0.336 52.643 53.050 -0.119 0.000 0.883 189 N CB 0.490 38.975 38.487 -0.004 0.000 1.107 189 N HN 0.495 nan 8.380 nan 0.000 0.519 190 T N 0.414 114.604 114.554 -0.607 0.000 2.912 190 T HA 0.597 4.947 4.350 -0.000 0.000 0.299 190 T C -1.231 172.920 174.700 -0.915 0.000 1.052 190 T CA -0.362 61.450 62.100 -0.480 0.000 0.996 190 T CB 1.239 69.980 68.868 -0.213 0.000 1.070 190 T HN 0.010 nan 8.240 nan 0.000 0.465 191 F N -0.084 119.864 119.950 -0.003 0.000 2.654 191 F HA 0.474 5.001 4.527 -0.000 0.000 0.334 191 F C 1.514 177.295 175.800 -0.032 0.000 1.078 191 F CA -1.196 56.797 58.000 -0.011 0.000 0.986 191 F CB 0.527 39.526 39.000 -0.003 0.000 1.362 191 F HN 0.287 nan 8.300 nan 0.000 0.498 192 V N 1.168 121.167 119.914 0.143 0.000 2.317 192 V HA -0.350 3.770 4.120 -0.000 0.000 0.251 192 V C 2.297 178.383 176.094 -0.012 0.000 1.065 192 V CA 2.611 64.905 62.300 -0.008 0.000 1.049 192 V CB -0.995 30.774 31.823 -0.090 0.000 0.651 192 V HN 0.832 nan 8.190 nan 0.000 0.450 193 K N 0.315 120.744 120.400 0.049 0.000 2.103 193 K HA -0.240 4.080 4.320 -0.000 0.000 0.207 193 K C 1.481 178.097 176.600 0.027 0.000 1.048 193 K CA 2.116 58.421 56.287 0.030 0.000 0.930 193 K CB -0.558 31.971 32.500 0.047 0.000 0.716 193 K HN 0.430 nan 8.250 nan 0.000 0.444 194 D N 0.928 121.361 120.400 0.055 0.000 2.348 194 D HA -0.039 4.601 4.640 -0.000 0.000 0.216 194 D C 1.618 177.917 176.300 -0.000 0.000 0.970 194 D CA 0.830 54.851 54.000 0.035 0.000 0.889 194 D CB 0.171 41.004 40.800 0.054 0.000 0.912 194 D HN 0.348 nan 8.370 nan 0.000 0.524 195 L N 0.122 121.333 121.223 -0.021 0.000 2.693 195 L HA 0.200 4.540 4.340 -0.000 0.000 0.235 195 L C 0.827 177.665 176.870 -0.052 0.000 1.127 195 L CA -0.099 54.717 54.840 -0.041 0.000 0.914 195 L CB 0.408 42.432 42.059 -0.059 0.000 1.193 195 L HN -0.156 nan 8.230 nan 0.000 0.502 196 L N 1.080 122.273 121.223 -0.050 0.000 2.461 196 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 196 L C 0.178 177.020 176.870 -0.047 0.000 1.197 196 L CA -0.107 54.700 54.840 -0.055 0.000 0.836 196 L CB 0.640 42.671 42.059 -0.046 0.000 1.105 196 L HN 0.054 nan 8.230 nan 0.000 0.477 197 L N 2.447 123.633 121.223 -0.060 0.000 2.468 197 L HA 0.338 4.678 4.340 -0.000 0.000 0.254 197 L C -1.957 174.885 176.870 -0.047 0.000 1.171 197 L CA -1.749 53.047 54.840 -0.073 0.000 0.809 197 L CB 0.366 42.340 42.059 -0.141 0.000 1.155 197 L HN 0.378 nan 8.230 nan 0.000 0.473 198 P HA 0.020 nan 4.420 nan 0.000 0.269 198 P C -0.196 177.098 177.300 -0.009 0.000 1.209 198 P CA -0.226 62.862 63.100 -0.019 0.000 0.776 198 P CB 0.482 32.172 31.700 -0.016 0.000 0.876 199 D N 0.580 120.983 120.400 0.004 0.000 2.190 199 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 199 D C 1.659 177.978 176.300 0.031 0.000 0.992 199 D CA 1.784 55.795 54.000 0.018 0.000 0.854 199 D CB -0.413 40.400 40.800 0.021 0.000 0.936 199 D HN 0.424 nan 8.370 nan 0.000 0.462 200 S N -0.012 115.703 115.700 0.026 0.000 2.500 200 S HA -0.113 4.357 4.470 -0.000 0.000 0.239 200 S C 1.427 176.059 174.600 0.053 0.000 0.989 200 S CA 0.676 58.898 58.200 0.036 0.000 0.951 200 S CB -0.167 63.046 63.200 0.021 0.000 0.759 200 S HN 0.321 nan 8.310 nan 0.000 0.523 201 E N 0.363 120.590 120.200 0.044 0.000 2.498 201 E HA 0.143 4.493 4.350 -0.000 0.000 0.203 201 E C 0.824 177.530 176.600 0.177 0.000 1.013 201 E CA 0.408 56.846 56.400 0.064 0.000 0.927 201 E CB 1.067 30.742 29.700 -0.040 0.000 1.012 201 E HN 0.608 nan 8.360 nan 0.000 0.482 202 V N -2.953 117.039 119.914 0.130 0.000 3.199 202 V HA 0.222 4.342 4.120 -0.000 0.000 0.331 202 V C 1.062 177.156 176.094 -0.000 0.000 1.446 202 V CA -0.262 62.062 62.300 0.041 0.000 1.120 202 V CB 0.266 32.089 31.823 -0.000 0.000 1.051 202 V HN -0.037 nan 8.190 nan 0.000 0.495 203 E N 1.802 122.090 120.200 0.147 0.000 2.130 203 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 203 E C 1.981 178.657 176.600 0.127 0.000 0.998 203 E CA 2.025 58.499 56.400 0.124 0.000 0.806 203 E CB -0.321 29.460 29.700 0.135 0.000 0.738 203 E HN 0.985 nan 8.360 nan 0.000 0.459 204 H N 0.173 119.291 119.070 0.080 0.000 2.521 204 H HA -0.035 4.521 4.556 -0.000 0.000 0.286 204 H C 1.722 177.107 175.328 0.095 0.000 1.034 204 H CA 0.742 56.837 56.048 0.078 0.000 1.278 204 H CB -0.325 29.483 29.762 0.076 0.000 1.386 204 H HN 0.220 nan 8.280 nan 0.000 0.567 205 L N 1.081 122.135 121.223 -0.281 0.000 2.558 205 L HA 0.123 4.463 4.340 -0.000 0.000 0.225 205 L C 0.452 177.340 176.870 0.030 0.000 1.128 205 L CA -0.229 54.535 54.840 -0.127 0.000 0.868 205 L CB 0.333 42.304 42.059 -0.147 0.000 1.006 205 L HN -0.042 nan 8.230 nan 0.000 0.454 206 V N 1.957 121.895 119.914 0.040 0.000 2.585 206 V HA 0.029 4.149 4.120 -0.000 0.000 0.296 206 V C 0.248 176.393 176.094 0.085 0.000 1.035 206 V CA 0.470 62.821 62.300 0.085 0.000 1.084 206 V CB 0.983 32.848 31.823 0.069 0.000 0.953 206 V HN 0.084 nan 8.190 nan 0.000 0.483 207 I N 3.951 124.597 120.570 0.127 0.000 2.436 207 I HA 0.375 4.545 4.170 -0.000 0.000 0.289 207 I C -0.687 175.473 176.117 0.072 0.000 1.010 207 I CA -0.417 60.913 61.300 0.051 0.000 1.098 207 I CB 2.012 39.961 38.000 -0.085 0.000 1.266 207 I HN 0.503 nan 8.210 nan 0.000 0.434 208 D N 6.903 127.319 120.400 0.026 0.000 2.477 208 D HA 0.234 4.874 4.640 -0.000 0.000 0.239 208 D C -0.429 175.876 176.300 0.007 0.000 1.102 208 D CA -0.467 53.552 54.000 0.031 0.000 0.901 208 D CB 0.717 41.533 40.800 0.026 0.000 1.026 208 D HN 0.220 nan 8.370 nan 0.000 0.515 209 R N 2.864 123.373 120.500 0.014 0.000 2.297 209 R HA 0.234 4.574 4.340 -0.000 0.000 0.308 209 R C 1.228 177.531 176.300 0.006 0.000 1.029 209 R CA -0.592 55.504 56.100 -0.006 0.000 0.929 209 R CB 1.375 31.669 30.300 -0.010 0.000 1.046 209 R HN 0.273 nan 8.270 nan 0.000 0.461 210 K N 1.251 121.650 120.400 -0.002 0.000 2.288 210 K HA -0.085 4.235 4.320 -0.000 0.000 0.201 210 K C 0.649 177.249 176.600 0.001 0.000 1.048 210 K CA 1.029 57.316 56.287 0.000 0.000 0.956 210 K CB 0.193 32.691 32.500 -0.003 0.000 0.746 210 K HN 0.581 nan 8.250 nan 0.000 0.461 211 D N 0.784 121.183 120.400 -0.001 0.000 2.434 211 D HA -0.018 4.622 4.640 -0.000 0.000 0.232 211 D C 0.374 176.677 176.300 0.005 0.000 1.166 211 D CA -0.415 53.584 54.000 -0.001 0.000 0.830 211 D CB -0.556 40.241 40.800 -0.005 0.000 0.960 211 D HN -0.096 nan 8.370 nan 0.000 0.497 212 L N 0.657 121.887 121.223 0.012 0.000 2.416 212 L HA 0.282 4.622 4.340 -0.000 0.000 0.272 212 L C -0.724 176.146 176.870 -0.000 0.000 1.161 212 L CA -0.181 54.669 54.840 0.017 0.000 0.845 212 L CB 1.368 43.445 42.059 0.029 0.000 1.119 212 L HN -0.056 nan 8.230 nan 0.000 0.464 213 V N 6.605 126.512 119.914 -0.012 0.000 2.398 213 V HA 0.289 4.409 4.120 -0.000 0.000 0.282 213 V C 0.006 176.078 176.094 -0.037 0.000 1.014 213 V CA -0.710 61.577 62.300 -0.022 0.000 0.838 213 V CB 1.299 33.108 31.823 -0.022 0.000 1.018 213 V HN 0.717 nan 8.190 nan 0.000 0.432 214 M N 3.958 123.538 119.600 -0.034 0.000 2.307 214 M HA 0.121 4.601 4.480 -0.000 0.000 0.346 214 M C 1.393 177.666 176.300 -0.046 0.000 1.552 214 M CA 0.415 55.688 55.300 -0.045 0.000 1.116 214 M CB 0.719 33.299 32.600 -0.034 0.000 1.889 214 M HN 0.854 nan 8.290 nan 0.000 0.460 215 T N 0.028 114.546 114.554 -0.061 0.000 3.037 215 T HA 0.210 4.560 4.350 -0.000 0.000 0.251 215 T C 0.568 175.239 174.700 -0.049 0.000 1.079 215 T CA 0.104 62.171 62.100 -0.054 0.000 1.067 215 T CB 0.456 69.283 68.868 -0.067 0.000 0.948 215 T HN 0.562 nan 8.240 nan 0.000 0.496 216 N N 0.999 119.667 118.700 -0.053 0.000 2.396 216 N HA 0.274 5.014 4.740 -0.000 0.000 0.275 216 N C -1.508 173.979 175.510 -0.038 0.000 1.218 216 N CA -0.579 52.446 53.050 -0.042 0.000 0.812 216 N CB 2.199 40.660 38.487 -0.044 0.000 1.592 216 N HN 0.279 nan 8.380 nan 0.000 0.480 217 Q N 0.526 120.309 119.800 -0.029 0.000 2.293 217 Q HA 0.124 4.464 4.340 -0.000 0.000 0.251 217 Q C -0.219 175.766 176.000 -0.024 0.000 0.930 217 Q CA -0.333 55.455 55.803 -0.025 0.000 0.893 217 Q CB 1.150 29.876 28.738 -0.020 0.000 1.215 217 Q HN 0.403 nan 8.270 nan 0.000 0.425 218 E N 2.566 122.753 120.200 -0.022 0.000 2.529 218 E HA -0.021 4.329 4.350 -0.000 0.000 0.259 218 E C -0.759 175.829 176.600 -0.021 0.000 0.966 218 E CA 0.107 56.496 56.400 -0.018 0.000 0.937 218 E CB 0.219 29.911 29.700 -0.014 0.000 0.923 218 E HN 0.424 nan 8.360 nan 0.000 0.468 219 I N 1.210 121.765 120.570 -0.024 0.000 2.713 219 I HA 0.304 4.474 4.170 -0.000 0.000 0.300 219 I C 0.485 176.576 176.117 -0.042 0.000 1.009 219 I CA -0.553 60.727 61.300 -0.033 0.000 1.305 219 I CB 1.338 39.314 38.000 -0.039 0.000 1.430 219 I HN 0.409 nan 8.210 nan 0.000 0.546 220 E N 1.739 121.910 120.200 -0.047 0.000 2.473 220 E HA 0.095 4.445 4.350 -0.000 0.000 0.204 220 E C -0.138 176.417 176.600 -0.075 0.000 0.994 220 E CA 0.263 56.632 56.400 -0.051 0.000 0.945 220 E CB 0.445 30.123 29.700 -0.037 0.000 0.990 220 E HN 0.620 nan 8.360 nan 0.000 0.493 221 Q N 1.343 121.089 119.800 -0.091 0.000 2.322 221 Q HA 0.181 4.521 4.340 -0.000 0.000 0.265 221 Q C -0.742 175.133 176.000 -0.207 0.000 0.985 221 Q CA -0.374 55.354 55.803 -0.125 0.000 0.849 221 Q CB 1.345 30.029 28.738 -0.090 0.000 1.274 221 Q HN 0.058 nan 8.270 nan 0.000 0.449 222 T N 0.218 114.562 114.554 -0.349 0.000 2.940 222 T HA 0.408 4.758 4.350 -0.000 0.000 0.309 222 T C 0.143 174.517 174.700 -0.543 0.000 1.056 222 T CA -0.429 61.247 62.100 -0.707 0.000 1.137 222 T CB 0.988 68.987 68.868 -1.448 0.000 0.976 222 T HN 0.517 nan 8.240 nan 0.000 0.547 223 T N 2.254 116.547 114.554 -0.435 0.000 2.923 223 T HA 0.517 4.867 4.350 -0.000 0.000 0.311 223 T C -2.869 171.945 174.700 0.189 0.000 1.183 223 T CA -1.796 60.263 62.100 -0.068 0.000 1.020 223 T CB 1.751 70.597 68.868 -0.037 0.000 1.165 223 T HN 0.398 nan 8.240 nan 0.000 0.482 224 P HA 0.271 nan 4.420 nan 0.000 0.237 224 P C -0.902 176.463 177.300 0.109 0.000 1.723 224 P CA -0.023 63.203 63.100 0.211 0.000 0.882 224 P CB -0.650 31.122 31.700 0.121 0.000 1.810 225 K N -2.740 117.726 120.400 0.110 0.000 2.548 225 K HA 0.598 4.918 4.320 -0.000 0.000 0.282 225 K C -0.842 175.803 176.600 0.075 0.000 1.006 225 K CA -0.979 55.349 56.287 0.068 0.000 0.892 225 K CB 0.442 32.971 32.500 0.050 0.000 1.499 225 K HN -0.166 nan 8.250 nan 0.000 0.433 226 T N -0.960 113.626 114.554 0.054 0.000 2.832 226 T HA 0.404 4.754 4.350 -0.000 0.000 0.296 226 T C -0.131 174.655 174.700 0.143 0.000 0.968 226 T CA -0.674 61.464 62.100 0.062 0.000 1.107 226 T CB 0.757 69.598 68.868 -0.044 0.000 0.916 226 T HN 0.309 nan 8.240 nan 0.000 0.517 227 V N 4.354 124.393 119.914 0.209 0.000 2.325 227 V HA 0.398 4.518 4.120 -0.000 0.000 0.280 227 V C 0.553 176.760 176.094 0.187 0.000 1.016 227 V CA -0.972 61.425 62.300 0.162 0.000 0.818 227 V CB 0.821 32.697 31.823 0.088 0.000 1.019 227 V HN 0.944 nan 8.190 nan 0.000 0.434 228 R N 3.852 124.406 120.500 0.090 0.000 2.401 228 R HA 0.353 4.693 4.340 -0.000 0.000 0.299 228 R C 0.332 176.515 176.300 -0.194 0.000 1.064 228 R CA -0.148 55.802 56.100 -0.250 0.000 1.000 228 R CB 0.640 30.769 30.300 -0.285 0.000 0.973 228 R HN 0.748 nan 8.270 nan 0.000 0.438 229 L N 3.223 124.297 121.223 -0.249 0.000 2.515 229 L HA 0.357 4.697 4.340 -0.000 0.000 0.223 229 L C 1.082 177.858 176.870 -0.157 0.000 1.079 229 L CA 0.443 55.191 54.840 -0.154 0.000 0.857 229 L CB 0.535 42.523 42.059 -0.117 0.000 1.050 229 L HN 0.901 nan 8.230 nan 0.000 0.476 230 G N 0.217 108.883 108.800 -0.223 0.000 2.428 230 G HA2 0.489 4.449 3.960 -0.000 0.000 0.304 230 G HA3 0.489 4.449 3.960 -0.000 0.000 0.304 230 G C -1.824 172.962 174.900 -0.189 0.000 1.303 230 G CA -0.292 44.709 45.100 -0.164 0.000 0.825 230 G HN 0.001 nan 8.290 nan 0.000 0.484 231 I N -2.496 118.010 120.570 -0.107 0.000 3.195 231 I HA 0.894 5.064 4.170 -0.000 0.000 0.313 231 I C -0.663 175.451 176.117 -0.004 0.000 1.237 231 I CA -1.441 59.818 61.300 -0.069 0.000 0.963 231 I CB 2.008 39.971 38.000 -0.062 0.000 1.278 231 I HN 0.962 nan 8.210 nan 0.000 0.460 232 V N -0.197 119.738 119.914 0.035 0.000 3.074 232 V HA 0.997 5.117 4.120 -0.000 0.000 0.314 232 V C 0.685 176.790 176.094 0.018 0.000 1.117 232 V CA 0.210 62.535 62.300 0.041 0.000 1.014 232 V CB 0.473 32.344 31.823 0.080 0.000 1.057 232 V HN 1.815 nan 8.190 nan 0.000 0.438 233 G N 2.048 110.849 108.800 0.003 0.000 2.614 233 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.303 233 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.303 233 G C 0.469 175.368 174.900 -0.002 0.000 1.270 233 G CA 0.847 45.945 45.100 -0.003 0.000 0.988 233 G HN 1.078 nan 8.290 nan 0.000 0.551 234 K N 1.774 122.174 120.400 -0.000 0.000 2.417 234 K HA 0.384 4.704 4.320 -0.000 0.000 0.196 234 K C 1.608 178.208 176.600 -0.000 0.000 1.023 234 K CA 0.774 57.060 56.287 -0.001 0.000 1.122 234 K CB 0.051 32.552 32.500 0.001 0.000 0.850 234 K HN 1.853 nan 8.250 nan 0.000 0.521 235 G N 1.389 110.190 108.800 0.002 0.000 2.176 235 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.252 235 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.252 235 G C 0.416 175.321 174.900 0.009 0.000 1.024 235 G CA -0.003 45.095 45.100 -0.003 0.000 0.755 235 G HN 0.491 nan 8.290 nan 0.000 0.507 236 G N -1.153 107.659 108.800 0.020 0.000 2.508 236 G HA2 0.512 4.472 3.960 -0.000 0.000 0.278 236 G HA3 0.512 4.472 3.960 -0.000 0.000 0.278 236 G C 0.284 175.212 174.900 0.046 0.000 1.389 236 G CA -0.352 44.765 45.100 0.029 0.000 1.050 236 G HN 0.556 nan 8.290 nan 0.000 0.522 237 Q N -0.549 119.282 119.800 0.051 0.000 2.274 237 Q HA 0.371 4.711 4.340 -0.000 0.000 0.280 237 Q C 1.125 177.171 176.000 0.077 0.000 1.047 237 Q CA 1.149 56.992 55.803 0.066 0.000 0.907 237 Q CB 0.757 29.530 28.738 0.058 0.000 1.171 237 Q HN 1.103 nan 8.270 nan 0.000 0.381 238 G N 2.792 111.657 108.800 0.108 0.000 2.159 238 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.256 238 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.256 238 G C 0.086 175.118 174.900 0.220 0.000 0.977 238 G CA 0.266 45.455 45.100 0.148 0.000 0.652 238 G HN 0.717 nan 8.290 nan 0.000 0.531 239 E N -0.452 119.847 120.200 0.165 0.000 2.995 239 E HA 0.279 4.629 4.350 -0.000 0.000 0.203 239 E C 0.437 177.091 176.600 0.090 0.000 0.980 239 E CA -0.398 56.108 56.400 0.176 0.000 1.172 239 E CB 0.720 30.466 29.700 0.077 0.000 1.088 239 E HN 0.465 nan 8.360 nan 0.000 0.463 240 R N 0.845 121.356 120.500 0.019 0.000 2.534 240 R HA 0.492 4.832 4.340 -0.000 0.000 0.301 240 R C -0.897 175.108 176.300 -0.491 0.000 0.961 240 R CA -0.809 55.148 56.100 -0.237 0.000 0.871 240 R CB 1.633 31.803 30.300 -0.216 0.000 1.170 240 R HN -0.058 nan 8.270 nan 0.000 0.446 241 I N 3.082 123.280 120.570 -0.620 0.000 2.359 241 I HA 0.336 4.506 4.170 -0.000 0.000 0.294 241 I C -0.609 175.042 176.117 -0.776 0.000 0.987 241 I CA -0.456 60.459 61.300 -0.641 0.000 1.225 241 I CB 0.694 38.451 38.000 -0.404 0.000 1.366 241 I HN 0.437 nan 8.210 nan 0.000 0.466 242 Y N 2.216 122.228 120.300 -0.479 0.000 2.630 242 Y HA 0.580 5.130 4.550 -0.000 0.000 0.337 242 Y C 0.492 176.322 175.900 -0.117 0.000 1.051 242 Y CA -0.996 56.923 58.100 -0.303 0.000 1.121 242 Y CB 1.695 39.938 38.460 -0.361 0.000 1.299 242 Y HN 0.457 nan 8.280 nan 0.000 0.498 243 S N -0.217 115.588 115.700 0.175 0.000 2.562 243 S HA 0.146 4.616 4.470 -0.000 0.000 0.275 243 S C 0.915 175.659 174.600 0.240 0.000 1.281 243 S CA -0.094 58.197 58.200 0.152 0.000 1.045 243 S CB 0.482 63.728 63.200 0.078 0.000 0.962 243 S HN 0.821 nan 8.310 nan 0.000 0.503 244 T N 2.253 116.922 114.554 0.192 0.000 3.148 244 T HA 0.130 4.480 4.350 -0.000 0.000 0.253 244 T C 1.404 176.161 174.700 0.095 0.000 1.134 244 T CA 0.290 62.477 62.100 0.144 0.000 1.051 244 T CB -0.178 68.735 68.868 0.076 0.000 0.959 244 T HN 0.623 nan 8.240 nan 0.000 0.525 245 R N 0.354 120.886 120.500 0.053 0.000 2.297 245 R HA 0.354 4.694 4.340 -0.000 0.000 0.197 245 R C 1.389 177.645 176.300 -0.074 0.000 0.943 245 R CA 0.295 56.364 56.100 -0.052 0.000 1.038 245 R CB -0.087 30.161 30.300 -0.086 0.000 0.957 245 R HN 0.540 nan 8.270 nan 0.000 0.484 246 G N 0.105 108.952 108.800 0.077 0.000 2.890 246 G HA2 0.402 4.362 3.960 -0.000 0.000 0.189 246 G HA3 0.402 4.362 3.960 -0.000 0.000 0.189 246 G C -0.265 174.782 174.900 0.246 0.000 1.342 246 G CA -0.623 44.560 45.100 0.139 0.000 1.026 246 G HN 0.215 nan 8.290 nan 0.000 0.579 247 I N -2.241 118.441 120.570 0.187 0.000 2.822 247 I HA 0.814 4.984 4.170 -0.000 0.000 0.312 247 I C 0.307 176.478 176.117 0.090 0.000 1.011 247 I CA -1.280 60.098 61.300 0.131 0.000 1.105 247 I CB 2.055 40.104 38.000 0.081 0.000 1.291 247 I HN 0.550 nan 8.210 nan 0.000 0.474 248 A N 4.543 127.391 122.820 0.047 0.000 2.371 248 A HA 0.548 4.868 4.320 -0.000 0.000 0.257 248 A C 0.224 177.797 177.584 -0.017 0.000 1.089 248 A CA -0.649 51.431 52.037 0.072 0.000 0.794 248 A CB 0.093 19.079 19.000 -0.024 0.000 1.029 248 A HN 0.783 nan 8.150 nan 0.000 0.488 249 I N -0.722 119.787 120.570 -0.102 0.000 2.945 249 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 249 I C 0.704 176.784 176.117 -0.062 0.000 1.093 249 I CA -0.417 60.759 61.300 -0.207 0.000 1.336 249 I CB 0.369 38.120 38.000 -0.414 0.000 1.435 249 I HN 0.492 nan 8.210 nan 0.000 0.593 250 T N 4.056 118.584 114.554 -0.044 0.000 2.902 250 T HA 0.217 4.567 4.350 -0.000 0.000 0.301 250 T C -0.078 174.635 174.700 0.023 0.000 1.012 250 T CA -0.398 61.703 62.100 0.001 0.000 1.151 250 T CB -0.174 68.699 68.868 0.009 0.000 0.946 250 T HN 0.316 nan 8.240 nan 0.000 0.542 251 L N 4.711 125.961 121.223 0.046 0.000 2.416 251 L HA 0.312 4.652 4.340 -0.000 0.000 0.272 251 L C 0.703 177.613 176.870 0.067 0.000 1.161 251 L CA 0.633 55.513 54.840 0.066 0.000 0.845 251 L CB 1.061 43.179 42.059 0.098 0.000 1.119 251 L HN 0.610 nan 8.230 nan 0.000 0.464 252 S N 1.543 117.279 115.700 0.060 0.000 2.549 252 S HA 0.735 5.205 4.470 -0.000 0.000 0.297 252 S C 0.684 175.308 174.600 0.040 0.000 1.115 252 S CA -0.021 58.215 58.200 0.059 0.000 1.059 252 S CB 1.548 64.782 63.200 0.058 0.000 1.046 252 S HN 0.709 nan 8.310 nan 0.000 0.506 253 A N 3.337 126.169 122.820 0.021 0.000 1.973 253 A HA 0.300 4.620 4.320 -0.000 0.000 0.210 253 A C 0.680 178.077 177.584 -0.312 0.000 1.200 253 A CA 0.421 52.373 52.037 -0.141 0.000 0.707 253 A CB -0.332 18.555 19.000 -0.188 0.000 0.862 253 A HN 0.851 nan 8.150 nan 0.000 0.461 254 Y N -0.046 120.283 120.300 0.049 0.000 2.557 254 Y HA 0.367 4.917 4.550 -0.000 0.000 0.247 254 Y C 1.546 177.465 175.900 0.031 0.000 1.164 254 Y CA -0.654 57.470 58.100 0.040 0.000 1.218 254 Y CB 0.082 38.565 38.460 0.037 0.000 1.210 254 Y HN 0.280 nan 8.280 nan 0.000 0.529 255 G N 0.150 109.027 108.800 0.129 0.000 2.636 255 G HA2 0.416 4.376 3.960 -0.000 0.000 0.246 255 G HA3 0.416 4.376 3.960 -0.000 0.000 0.246 255 G C 0.469 175.405 174.900 0.061 0.000 1.216 255 G CA 0.349 45.502 45.100 0.089 0.000 0.854 255 G HN 0.348 nan 8.290 nan 0.000 0.572 256 G N -1.837 106.994 108.800 0.051 0.000 3.212 256 G HA2 0.824 4.784 3.960 -0.000 0.000 0.188 256 G HA3 0.824 4.784 3.960 -0.000 0.000 0.188 256 G C 0.229 175.145 174.900 0.027 0.000 1.254 256 G CA 0.060 45.180 45.100 0.033 0.000 0.957 256 G HN 2.088 nan 8.290 nan 0.000 0.596 257 G N -1.655 107.152 108.800 0.012 0.000 2.699 257 G HA2 0.088 4.048 3.960 -0.000 0.000 0.686 257 G HA3 0.088 4.048 3.960 -0.000 0.000 0.686 257 G C 0.576 175.451 174.900 -0.041 0.000 1.301 257 G CA 0.172 45.276 45.100 0.006 0.000 0.816 257 G HN 1.358 nan 8.290 nan 0.000 0.595 258 I N -0.241 120.263 120.570 -0.110 0.000 2.454 258 I HA 0.132 4.302 4.170 -0.000 0.000 0.254 258 I C 1.546 177.442 176.117 -0.367 0.000 1.156 258 I CA 1.239 62.376 61.300 -0.272 0.000 1.433 258 I CB -0.253 37.498 38.000 -0.416 0.000 1.082 258 I HN 0.400 nan 8.210 nan 0.000 0.432 259 F N 1.417 121.346 119.950 -0.035 0.000 2.986 259 F HA 0.519 5.046 4.527 -0.000 0.000 0.297 259 F C 1.091 176.847 175.800 -0.073 0.000 1.210 259 F CA -0.585 57.387 58.000 -0.047 0.000 1.346 259 F CB -1.039 37.942 39.000 -0.032 0.000 1.007 259 F HN -0.065 nan 8.300 nan 0.000 0.512 260 A N 0.746 123.578 122.820 0.021 0.000 2.567 260 A HA 0.167 4.487 4.320 -0.000 0.000 0.240 260 A C 1.323 178.841 177.584 -0.110 0.000 1.053 260 A CA 0.289 52.310 52.037 -0.027 0.000 0.755 260 A CB -0.149 18.826 19.000 -0.043 0.000 0.978 260 A HN 0.788 nan 8.150 nan 0.000 0.507 261 K N -0.267 120.100 120.400 -0.054 0.000 3.596 261 K HA -0.264 4.056 4.320 -0.000 0.000 0.295 261 K C 1.030 177.591 176.600 -0.064 0.000 1.230 261 K CA 2.241 58.489 56.287 -0.064 0.000 1.029 261 K CB -2.090 30.350 32.500 -0.100 0.000 1.303 261 K HN 1.139 nan 8.250 nan 0.000 0.442 262 T N -3.553 110.958 114.554 -0.071 0.000 3.010 262 T HA 0.431 4.781 4.350 -0.000 0.000 0.252 262 T C 0.881 175.662 174.700 0.134 0.000 0.963 262 T CA 0.842 62.957 62.100 0.026 0.000 0.952 262 T CB 1.112 69.976 68.868 -0.007 0.000 1.182 262 T HN 1.032 nan 8.240 nan 0.000 0.495 263 G N -0.019 108.840 108.800 0.099 0.000 2.707 263 G HA2 0.354 4.314 3.960 -0.000 0.000 0.686 263 G HA3 0.354 4.314 3.960 -0.000 0.000 0.686 263 G C -0.117 174.689 174.900 -0.157 0.000 1.315 263 G CA -0.471 44.645 45.100 0.028 0.000 0.832 263 G HN 1.058 nan 8.290 nan 0.000 0.573 264 G N -0.976 107.434 108.800 -0.650 0.000 2.389 264 G HA2 0.746 4.706 3.960 -0.000 0.000 0.328 264 G HA3 0.746 4.706 3.960 -0.000 0.000 0.328 264 G C -1.191 173.162 174.900 -0.911 0.000 1.133 264 G CA -0.596 43.766 45.100 -1.230 0.000 0.891 264 G HN 0.796 nan 8.290 nan 0.000 0.485 265 Y N 0.065 120.171 120.300 -0.323 0.000 2.477 265 Y HA 0.370 4.920 4.550 -0.000 0.000 0.347 265 Y C 0.075 175.911 175.900 -0.108 0.000 0.981 265 Y CA -0.863 57.158 58.100 -0.131 0.000 1.033 265 Y CB 2.598 41.028 38.460 -0.050 0.000 1.245 265 Y HN 0.397 nan 8.280 nan 0.000 0.455 266 L N 4.611 125.866 121.223 0.053 0.000 2.342 266 L HA 0.458 4.798 4.340 -0.000 0.000 0.285 266 L C -1.287 175.622 176.870 0.065 0.000 1.095 266 L CA -0.389 54.468 54.840 0.029 0.000 0.843 266 L CB -0.104 41.955 42.059 0.000 0.000 1.201 266 L HN 0.450 nan 8.230 nan 0.000 0.445 267 V N 5.040 124.989 119.914 0.057 0.000 2.407 267 V HA 0.298 4.418 4.120 -0.000 0.000 0.291 267 V C 0.107 176.221 176.094 0.034 0.000 1.018 267 V CA -0.943 61.386 62.300 0.049 0.000 0.842 267 V CB 1.335 33.188 31.823 0.051 0.000 0.996 267 V HN 0.864 nan 8.190 nan 0.000 0.426 268 N N 4.254 122.970 118.700 0.026 0.000 2.714 268 N HA -0.234 4.506 4.740 -0.000 0.000 0.252 268 N C 1.249 176.771 175.510 0.020 0.000 1.014 268 N CA 1.427 54.489 53.050 0.020 0.000 0.735 268 N CB -0.874 37.625 38.487 0.019 0.000 0.924 268 N HN 1.532 nan 8.380 nan 0.000 0.540 269 G N -1.556 107.255 108.800 0.019 0.000 2.225 269 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.254 269 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.254 269 G C 0.071 174.985 174.900 0.023 0.000 0.988 269 G CA 0.990 46.100 45.100 0.017 0.000 0.625 269 G HN 0.550 nan 8.290 nan 0.000 0.527 270 K N 0.608 121.027 120.400 0.032 0.000 2.281 270 K HA 0.644 4.964 4.320 -0.000 0.000 0.242 270 K C -0.035 176.597 176.600 0.053 0.000 0.971 270 K CA -0.107 56.207 56.287 0.045 0.000 0.834 270 K CB 1.734 34.264 32.500 0.051 0.000 1.181 270 K HN 0.265 nan 8.250 nan 0.000 0.435 271 T N -0.440 114.160 114.554 0.078 0.000 2.794 271 T HA 0.607 4.957 4.350 -0.000 0.000 0.280 271 T C -0.352 174.460 174.700 0.186 0.000 0.987 271 T CA -0.941 61.208 62.100 0.082 0.000 0.993 271 T CB 0.840 69.773 68.868 0.109 0.000 0.939 271 T HN 0.816 nan 8.240 nan 0.000 0.449 272 R N 1.170 121.756 120.500 0.145 0.000 2.734 272 R HA 0.587 4.927 4.340 -0.000 0.000 0.271 272 R C -1.193 175.244 176.300 0.229 0.000 1.021 272 R CA -1.277 54.978 56.100 0.259 0.000 0.893 272 R CB 1.375 31.764 30.300 0.148 0.000 1.244 272 R HN 0.494 nan 8.270 nan 0.000 0.464 273 K N 0.781 121.367 120.400 0.309 0.000 2.117 273 K HA 0.377 4.697 4.320 -0.000 0.000 0.240 273 K C -0.132 176.580 176.600 0.186 0.000 1.031 273 K CA -0.663 55.780 56.287 0.261 0.000 0.909 273 K CB 0.509 33.125 32.500 0.194 0.000 1.097 273 K HN 0.311 nan 8.250 nan 0.000 0.492 274 L N 0.899 122.221 121.223 0.166 0.000 2.399 274 L HA 0.206 4.546 4.340 -0.000 0.000 0.265 274 L C 0.616 177.646 176.870 0.267 0.000 1.089 274 L CA -0.720 54.206 54.840 0.143 0.000 0.802 274 L CB 0.674 42.773 42.059 0.066 0.000 1.180 274 L HN 0.565 nan 8.230 nan 0.000 0.454 275 H N 2.653 121.796 119.070 0.121 0.000 2.511 275 H HA 0.177 4.733 4.556 -0.000 0.000 0.346 275 H C -2.061 173.324 175.328 0.096 0.000 1.128 275 H CA -1.825 54.303 56.048 0.133 0.000 1.342 275 H CB 2.168 31.962 29.762 0.054 0.000 1.470 275 H HN 0.281 nan 8.280 nan 0.000 0.546 276 P HA -0.209 nan 4.420 nan 0.000 0.218 276 P C 1.500 178.759 177.300 -0.068 0.000 1.154 276 P CA 1.831 64.815 63.100 -0.194 0.000 0.872 276 P CB 0.195 31.680 31.700 -0.358 0.000 0.790 277 R N 0.375 121.031 120.500 0.259 0.000 2.081 277 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 277 R C 2.089 178.363 176.300 -0.043 0.000 1.131 277 R CA 1.682 57.844 56.100 0.104 0.000 0.960 277 R CB -0.858 29.528 30.300 0.143 0.000 0.856 277 R HN 0.208 nan 8.270 nan 0.000 0.436 278 E N -0.797 119.417 120.200 0.024 0.000 2.110 278 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 278 E C 2.103 178.622 176.600 -0.135 0.000 0.988 278 E CA 1.315 57.683 56.400 -0.053 0.000 0.804 278 E CB -0.168 29.521 29.700 -0.019 0.000 0.745 278 E HN 0.381 nan 8.360 nan 0.000 0.458 279 C N 0.731 119.923 119.300 -0.180 0.000 2.440 279 C HA -0.071 4.389 4.460 -0.000 0.000 0.278 279 C C 2.912 177.524 174.990 -0.629 0.000 1.295 279 C CA 0.809 59.648 59.018 -0.298 0.000 1.738 279 C CB -0.898 26.715 27.740 -0.211 0.000 1.987 279 C HN 0.530 nan 8.230 nan 0.000 0.492 280 A N 0.633 122.893 122.820 -0.933 0.000 1.902 280 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 280 A C 2.217 179.675 177.584 -0.210 0.000 1.181 280 A CA 1.370 52.882 52.037 -0.875 0.000 0.623 280 A CB -0.483 18.171 19.000 -0.576 0.000 0.818 280 A HN 0.665 nan 8.150 nan 0.000 0.443 281 R N -0.314 120.092 120.500 -0.156 0.000 2.092 281 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 281 R C 1.962 178.231 176.300 -0.052 0.000 1.119 281 R CA 1.487 57.550 56.100 -0.061 0.000 0.970 281 R CB -0.588 29.677 30.300 -0.059 0.000 0.864 281 R HN 0.580 nan 8.270 nan 0.000 0.440 282 V N -1.912 117.953 119.914 -0.082 0.000 3.141 282 V HA -0.007 4.113 4.120 -0.000 0.000 0.265 282 V C 1.514 177.606 176.094 -0.003 0.000 1.126 282 V CA 1.209 63.478 62.300 -0.052 0.000 1.141 282 V CB -0.099 31.683 31.823 -0.068 0.000 0.743 282 V HN 0.159 nan 8.190 nan 0.000 0.492 283 M N 0.645 120.267 119.600 0.036 0.000 2.371 283 M HA 0.422 4.902 4.480 -0.000 0.000 0.246 283 M C 1.687 178.054 176.300 0.112 0.000 1.103 283 M CA 0.759 56.150 55.300 0.151 0.000 1.010 283 M CB -0.202 32.604 32.600 0.343 0.000 1.457 283 M HN 0.704 nan 8.290 nan 0.000 0.486 284 G N 0.421 109.246 108.800 0.041 0.000 2.159 284 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.256 284 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.256 284 G C -0.237 174.599 174.900 -0.107 0.000 0.977 284 G CA -0.186 44.884 45.100 -0.049 0.000 0.652 284 G HN 0.434 nan 8.290 nan 0.000 0.531 285 Y N 2.078 122.337 120.300 -0.067 0.000 2.425 285 Y HA 0.413 4.963 4.550 -0.000 0.000 0.331 285 Y C -1.038 174.853 175.900 -0.015 0.000 1.157 285 Y CA -1.423 56.640 58.100 -0.061 0.000 1.372 285 Y CB 0.726 39.126 38.460 -0.101 0.000 1.253 285 Y HN 0.063 nan 8.280 nan 0.000 0.536 286 P HA -0.001 nan 4.420 nan 0.000 0.275 286 P C -0.226 177.164 177.300 0.149 0.000 1.228 286 P CA -0.198 62.965 63.100 0.105 0.000 0.786 286 P CB 1.217 32.970 31.700 0.089 0.000 0.927 287 D N 0.740 121.195 120.400 0.092 0.000 2.265 287 D HA -0.124 4.516 4.640 -0.000 0.000 0.208 287 D C 1.786 178.145 176.300 0.099 0.000 0.977 287 D CA 1.515 55.566 54.000 0.086 0.000 0.871 287 D CB -0.335 40.490 40.800 0.043 0.000 0.925 287 D HN 0.444 nan 8.370 nan 0.000 0.485 288 S N -0.776 114.981 115.700 0.095 0.000 2.515 288 S HA -0.157 4.313 4.470 -0.000 0.000 0.231 288 S C 0.815 175.459 174.600 0.074 0.000 0.987 288 S CA -0.216 58.023 58.200 0.064 0.000 0.936 288 S CB -0.527 62.698 63.200 0.041 0.000 0.766 288 S HN 0.248 nan 8.310 nan 0.000 0.528 289 Y N 3.701 124.028 120.300 0.044 0.000 2.402 289 Y HA 0.314 4.864 4.550 -0.000 0.000 0.333 289 Y C 0.133 176.058 175.900 0.041 0.000 1.076 289 Y CA -0.766 57.364 58.100 0.049 0.000 1.299 289 Y CB 0.469 39.045 38.460 0.193 0.000 1.197 289 Y HN 0.054 nan 8.280 nan 0.000 0.517 290 K N 6.570 126.751 120.400 -0.365 0.000 2.312 290 K HA 0.374 4.694 4.320 -0.000 0.000 0.287 290 K C -0.544 176.029 176.600 -0.046 0.000 1.062 290 K CA -0.730 55.451 56.287 -0.176 0.000 0.934 290 K CB 0.847 33.200 32.500 -0.245 0.000 1.027 290 K HN 0.547 nan 8.250 nan 0.000 0.478 291 V N -0.105 119.893 119.914 0.140 0.000 2.953 291 V HA 0.140 4.260 4.120 -0.000 0.000 0.304 291 V C 0.543 176.689 176.094 0.087 0.000 1.073 291 V CA -0.807 61.622 62.300 0.215 0.000 1.064 291 V CB 1.050 33.038 31.823 0.276 0.000 1.047 291 V HN 0.752 nan 8.190 nan 0.000 0.478 292 H N 5.366 124.435 119.070 -0.003 0.000 2.928 292 H HA 0.180 4.736 4.556 -0.000 0.000 0.338 292 H C -1.525 173.774 175.328 -0.049 0.000 1.047 292 H CA -0.790 55.239 56.048 -0.031 0.000 1.435 292 H CB 1.878 31.611 29.762 -0.048 0.000 1.428 292 H HN 0.608 nan 8.280 nan 0.000 0.590 293 P HA -0.158 nan 4.420 nan 0.000 0.216 293 P C 0.606 177.898 177.300 -0.015 0.000 1.153 293 P CA 0.856 63.857 63.100 -0.165 0.000 0.858 293 P CB 0.141 31.690 31.700 -0.252 0.000 0.789 294 S N -0.020 115.790 115.700 0.183 0.000 2.455 294 S HA 0.161 4.631 4.470 -0.000 0.000 0.278 294 S C 1.525 176.113 174.600 -0.019 0.000 1.216 294 S CA 0.068 58.308 58.200 0.066 0.000 1.055 294 S CB -0.016 63.172 63.200 -0.020 0.000 0.939 294 S HN 0.296 nan 8.310 nan 0.000 0.494 295 T N 2.443 116.939 114.554 -0.097 0.000 2.833 295 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 295 T C 1.986 176.541 174.700 -0.242 0.000 1.054 295 T CA 1.598 63.550 62.100 -0.246 0.000 1.135 295 T CB -0.621 68.109 68.868 -0.229 0.000 0.869 295 T HN 0.556 nan 8.240 nan 0.000 0.466 296 S N 0.526 116.180 115.700 -0.077 0.000 2.383 296 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 296 S C 2.274 176.828 174.600 -0.078 0.000 1.026 296 S CA 0.875 59.079 58.200 0.007 0.000 0.981 296 S CB -0.474 62.712 63.200 -0.023 0.000 0.818 296 S HN 0.462 nan 8.310 nan 0.000 0.472 297 Q N 0.542 120.218 119.800 -0.207 0.000 2.245 297 Q HA 0.186 4.526 4.340 -0.000 0.000 0.201 297 Q C 2.416 178.277 176.000 -0.230 0.000 0.955 297 Q CA 1.175 56.794 55.803 -0.307 0.000 0.870 297 Q CB -0.756 27.588 28.738 -0.658 0.000 0.945 297 Q HN 0.650 nan 8.270 nan 0.000 0.461 298 A N -0.064 122.649 122.820 -0.180 0.000 1.898 298 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 298 A C 1.767 179.331 177.584 -0.032 0.000 1.181 298 A CA 1.072 53.022 52.037 -0.146 0.000 0.620 298 A CB -0.684 18.253 19.000 -0.105 0.000 0.819 298 A HN 0.263 nan 8.150 nan 0.000 0.442 299 Y N 0.151 120.480 120.300 0.048 0.000 2.181 299 Y HA -0.165 4.385 4.550 -0.000 0.000 0.288 299 Y C 2.392 178.292 175.900 0.001 0.000 1.146 299 Y CA 1.497 59.644 58.100 0.078 0.000 1.164 299 Y CB -0.472 38.006 38.460 0.030 0.000 0.982 299 Y HN 0.372 nan 8.280 nan 0.000 0.515 300 K N 0.377 120.812 120.400 0.059 0.000 2.032 300 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 300 K C 1.928 178.463 176.600 -0.107 0.000 1.048 300 K CA 1.963 58.194 56.287 -0.093 0.000 0.927 300 K CB -0.151 32.238 32.500 -0.186 0.000 0.712 300 K HN 0.412 nan 8.250 nan 0.000 0.441 301 Q N -0.612 119.090 119.800 -0.163 0.000 2.084 301 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 301 Q C 2.034 177.877 176.000 -0.262 0.000 0.978 301 Q CA 1.696 57.352 55.803 -0.244 0.000 0.844 301 Q CB -0.153 28.354 28.738 -0.385 0.000 0.898 301 Q HN 0.273 nan 8.270 nan 0.000 0.426 302 F N 0.201 120.121 119.950 -0.051 0.000 2.234 302 F HA -0.018 4.509 4.527 -0.000 0.000 0.299 302 F C 2.313 178.115 175.800 0.003 0.000 1.087 302 F CA 1.143 59.107 58.000 -0.060 0.000 1.340 302 F CB -0.851 38.114 39.000 -0.057 0.000 1.031 302 F HN 0.119 nan 8.300 nan 0.000 0.500 303 G N -0.419 108.479 108.800 0.163 0.000 2.432 303 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 303 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 303 G C 1.619 176.566 174.900 0.077 0.000 1.135 303 G CA 0.806 45.969 45.100 0.106 0.000 0.767 303 G HN 0.237 nan 8.290 nan 0.000 0.550 304 N N -0.032 118.699 118.700 0.051 0.000 2.422 304 N HA 0.077 4.817 4.740 -0.000 0.000 0.181 304 N C 1.236 176.794 175.510 0.080 0.000 1.080 304 N CA 0.074 53.161 53.050 0.063 0.000 0.893 304 N CB 0.244 38.766 38.487 0.060 0.000 0.973 304 N HN 0.213 nan 8.380 nan 0.000 0.456 305 S N -0.258 115.501 115.700 0.099 0.000 2.626 305 S HA 0.351 4.821 4.470 -0.000 0.000 0.257 305 S C 0.218 174.899 174.600 0.135 0.000 1.288 305 S CA -0.647 57.640 58.200 0.146 0.000 0.980 305 S CB 0.614 63.939 63.200 0.209 0.000 0.975 305 S HN 0.036 nan 8.310 nan 0.000 0.577 306 V N 0.118 120.109 119.914 0.129 0.000 2.850 306 V HA 0.721 4.841 4.120 -0.000 0.000 0.315 306 V C -0.431 175.689 176.094 0.044 0.000 1.064 306 V CA -0.912 61.407 62.300 0.032 0.000 0.979 306 V CB 1.346 33.079 31.823 -0.150 0.000 1.039 306 V HN 0.515 nan 8.190 nan 0.000 0.452 307 V N 4.406 124.330 119.914 0.016 0.000 2.408 307 V HA 0.183 4.303 4.120 -0.000 0.000 0.267 307 V C 1.523 177.540 176.094 -0.129 0.000 1.047 307 V CA -0.319 61.975 62.300 -0.010 0.000 0.937 307 V CB 0.603 32.443 31.823 0.029 0.000 0.999 307 V HN 0.805 nan 8.190 nan 0.000 0.472 308 I N 4.176 124.613 120.570 -0.220 0.000 2.151 308 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 308 I C 2.084 178.054 176.117 -0.244 0.000 1.080 308 I CA 1.703 62.824 61.300 -0.299 0.000 1.339 308 I CB -1.271 36.491 38.000 -0.396 0.000 1.039 308 I HN 0.641 nan 8.210 nan 0.000 0.409 309 N N 0.943 119.528 118.700 -0.192 0.000 2.069 309 N HA -0.142 4.598 4.740 -0.000 0.000 0.191 309 N C 1.949 177.314 175.510 -0.242 0.000 1.031 309 N CA 1.222 54.134 53.050 -0.231 0.000 0.852 309 N CB -0.735 37.726 38.487 -0.042 0.000 1.018 309 N HN 0.193 nan 8.380 nan 0.000 0.423 310 V N 1.021 120.865 119.914 -0.116 0.000 2.343 310 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 310 V C 2.184 178.145 176.094 -0.223 0.000 1.051 310 V CA 1.281 63.466 62.300 -0.192 0.000 1.036 310 V CB -0.609 31.046 31.823 -0.280 0.000 0.654 310 V HN 0.314 nan 8.190 nan 0.000 0.451 311 L N -0.638 120.467 121.223 -0.197 0.000 2.141 311 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 311 L C 2.688 179.537 176.870 -0.035 0.000 1.094 311 L CA 1.466 56.249 54.840 -0.095 0.000 0.763 311 L CB -0.574 41.294 42.059 -0.319 0.000 0.908 311 L HN 0.422 nan 8.230 nan 0.000 0.437 312 Q N -0.805 118.890 119.800 -0.175 0.000 2.020 312 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 312 Q C 2.204 178.141 176.000 -0.104 0.000 0.982 312 Q CA 1.761 57.452 55.803 -0.187 0.000 0.838 312 Q CB -0.209 28.311 28.738 -0.363 0.000 0.899 312 Q HN 0.424 nan 8.270 nan 0.000 0.423 313 Y N 0.508 120.806 120.300 -0.003 0.000 2.207 313 Y HA -0.205 4.345 4.550 -0.000 0.000 0.287 313 Y C 2.041 177.961 175.900 0.033 0.000 1.156 313 Y CA 0.860 58.964 58.100 0.008 0.000 1.182 313 Y CB -0.373 38.073 38.460 -0.024 0.000 0.979 313 Y HN 0.122 nan 8.280 nan 0.000 0.521 314 I N -0.700 119.944 120.570 0.124 0.000 2.252 314 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 314 I C 2.577 178.739 176.117 0.075 0.000 1.102 314 I CA 1.068 62.411 61.300 0.072 0.000 1.385 314 I CB -0.667 37.337 38.000 0.006 0.000 1.064 314 I HN 0.163 nan 8.210 nan 0.000 0.414 315 A N 0.293 123.189 122.820 0.126 0.000 1.908 315 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 315 A C 2.308 179.969 177.584 0.128 0.000 1.181 315 A CA 1.652 53.764 52.037 0.125 0.000 0.627 315 A CB -1.094 17.996 19.000 0.150 0.000 0.818 315 A HN 0.522 nan 8.150 nan 0.000 0.445 316 Y N 1.265 121.595 120.300 0.050 0.000 2.224 316 Y HA -0.211 4.339 4.550 -0.000 0.000 0.289 316 Y C 2.046 177.985 175.900 0.065 0.000 1.146 316 Y CA 2.121 60.255 58.100 0.056 0.000 1.182 316 Y CB -0.190 38.310 38.460 0.067 0.000 0.983 316 Y HN 0.354 nan 8.280 nan 0.000 0.524 317 N N 0.194 119.052 118.700 0.262 0.000 2.331 317 N HA -0.106 4.634 4.740 -0.000 0.000 0.180 317 N C 1.816 177.458 175.510 0.220 0.000 1.019 317 N CA 1.481 54.626 53.050 0.158 0.000 0.881 317 N CB -0.291 38.198 38.487 0.003 0.000 0.972 317 N HN 0.432 nan 8.380 nan 0.000 0.435 318 I N 0.020 120.747 120.570 0.262 0.000 2.252 318 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 318 I C 2.267 178.484 176.117 0.167 0.000 1.102 318 I CA 1.105 62.572 61.300 0.278 0.000 1.385 318 I CB -0.478 37.542 38.000 0.034 0.000 1.064 318 I HN 0.154 nan 8.210 nan 0.000 0.414 319 G N -0.098 108.724 108.800 0.037 0.000 2.402 319 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 319 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 319 G C 1.750 176.605 174.900 -0.075 0.000 1.162 319 G CA 0.801 45.877 45.100 -0.039 0.000 0.777 319 G HN 0.330 nan 8.290 nan 0.000 0.539 320 S N 0.884 116.503 115.700 -0.134 0.000 2.370 320 S HA -0.127 4.343 4.470 -0.000 0.000 0.226 320 S C 2.727 177.317 174.600 -0.018 0.000 1.033 320 S CA 1.531 59.667 58.200 -0.107 0.000 1.011 320 S CB -0.227 62.923 63.200 -0.083 0.000 0.852 320 S HN 0.373 nan 8.310 nan 0.000 0.457 321 S N 1.432 117.134 115.700 0.004 0.000 2.371 321 S HA 0.135 4.605 4.470 -0.000 0.000 0.224 321 S C 1.780 176.380 174.600 -0.000 0.000 1.029 321 S CA 0.691 58.874 58.200 -0.028 0.000 0.978 321 S CB -0.329 62.804 63.200 -0.113 0.000 0.833 321 S HN 0.366 nan 8.310 nan 0.000 0.466 322 L N 1.758 123.001 121.223 0.034 0.000 2.201 322 L HA -0.066 4.274 4.340 -0.000 0.000 0.212 322 L C 1.659 178.545 176.870 0.026 0.000 1.105 322 L CA 0.762 55.628 54.840 0.045 0.000 0.775 322 L CB -0.523 41.588 42.059 0.087 0.000 0.913 322 L HN 0.278 nan 8.230 nan 0.000 0.440 323 N N -0.294 118.423 118.700 0.028 0.000 2.422 323 N HA -0.061 4.679 4.740 -0.000 0.000 0.181 323 N C 0.340 175.877 175.510 0.045 0.000 1.080 323 N CA 0.287 53.347 53.050 0.016 0.000 0.893 323 N CB 0.098 38.584 38.487 -0.002 0.000 0.973 323 N HN 0.114 nan 8.380 nan 0.000 0.456 324 F N 2.729 122.635 119.950 -0.072 0.000 2.509 324 F HA 0.159 4.686 4.527 -0.000 0.000 0.350 324 F C 0.087 175.838 175.800 -0.082 0.000 1.220 324 F CA -0.395 57.563 58.000 -0.071 0.000 1.151 324 F CB -0.072 38.885 39.000 -0.071 0.000 1.379 324 F HN -0.280 nan 8.300 nan 0.000 0.610 325 K N 6.951 127.107 120.400 -0.407 0.000 3.022 325 K HA 0.253 4.573 4.320 -0.000 0.000 0.178 325 K C -2.251 174.039 176.600 -0.518 0.000 1.089 325 K CA -1.474 54.575 56.287 -0.397 0.000 0.916 325 K CB 0.262 32.608 32.500 -0.257 0.000 1.159 325 K HN 0.400 nan 8.250 nan 0.000 0.592 326 P HA -0.003 nan 4.420 nan 0.000 0.271 326 P C -0.283 176.830 177.300 -0.312 0.000 1.233 326 P CA -0.086 62.725 63.100 -0.482 0.000 0.789 326 P CB 0.625 32.003 31.700 -0.537 0.000 0.951 327 Y N 0.000 120.209 120.300 -0.151 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.043 58.100 -0.095 0.000 1.940 327 Y CB 0.000 38.419 38.460 -0.069 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758