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 8mht_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 0.000 176.250 176.300 -0.084 0.000 1.140 1 M CA 0.000 55.239 55.300 -0.102 0.000 0.988 1 M CB 0.000 32.525 32.600 -0.126 0.000 1.302 2 I N 1.348 121.842 120.570 -0.127 0.000 3.110 2 I HA 0.423 4.593 4.170 -0.001 0.000 0.314 2 I C -0.165 175.897 176.117 -0.092 0.000 1.020 2 I CA 0.214 61.445 61.300 -0.116 0.000 1.169 2 I CB 1.390 39.263 38.000 -0.211 0.000 1.437 2 I HN 0.791 nan 8.210 nan 0.000 0.595 3 E N 3.457 123.616 120.200 -0.068 0.000 2.176 3 E HA 0.403 4.752 4.350 -0.001 0.000 0.267 3 E C -1.456 175.123 176.600 -0.035 0.000 0.893 3 E CA -0.619 55.756 56.400 -0.041 0.000 0.761 3 E CB 0.908 30.594 29.700 -0.023 0.000 1.133 3 E HN 0.257 nan 8.360 nan 0.000 0.409 4 I N 4.941 125.505 120.570 -0.010 0.000 2.312 4 I HA 0.165 4.335 4.170 -0.001 0.000 0.290 4 I C 0.963 177.111 176.117 0.051 0.000 1.008 4 I CA -0.056 61.262 61.300 0.029 0.000 1.226 4 I CB 1.261 39.306 38.000 0.075 0.000 1.371 4 I HN 0.660 nan 8.210 nan 0.000 0.468 5 K N 2.276 122.710 120.400 0.057 0.000 2.242 5 K HA -0.010 4.310 4.320 -0.001 0.000 0.200 5 K C 0.086 176.736 176.600 0.082 0.000 1.050 5 K CA 0.455 56.776 56.287 0.056 0.000 0.981 5 K CB 0.337 32.859 32.500 0.037 0.000 0.795 5 K HN 0.466 nan 8.250 nan 0.000 0.477 6 D N 2.113 122.597 120.400 0.140 0.000 2.494 6 D HA 0.035 4.674 4.640 -0.001 0.000 0.217 6 D C -0.796 175.586 176.300 0.137 0.000 1.153 6 D CA -0.042 54.050 54.000 0.153 0.000 0.954 6 D CB 0.301 41.244 40.800 0.238 0.000 1.034 6 D HN -0.150 nan 8.370 nan 0.000 0.518 7 K N 3.420 123.862 120.400 0.070 0.000 2.081 7 K HA 0.011 4.331 4.320 -0.001 0.000 0.230 7 K C 1.037 177.625 176.600 -0.021 0.000 1.199 7 K CA -0.133 56.178 56.287 0.039 0.000 1.130 7 K CB 0.460 32.985 32.500 0.041 0.000 1.386 7 K HN 0.381 nan 8.250 nan 0.000 0.280 8 Q N 0.758 120.490 119.800 -0.113 0.000 2.561 8 Q HA -0.093 4.247 4.340 -0.001 0.000 0.217 8 Q C 1.025 176.966 176.000 -0.099 0.000 0.980 8 Q CA 0.984 56.672 55.803 -0.192 0.000 0.927 8 Q CB 0.180 28.626 28.738 -0.485 0.000 0.980 8 Q HN 0.582 nan 8.270 nan 0.000 0.525 9 L N -0.022 121.176 121.223 -0.041 0.000 2.906 9 L HA 0.143 4.483 4.340 -0.001 0.000 0.255 9 L C 0.168 177.056 176.870 0.030 0.000 1.166 9 L CA -0.206 54.632 54.840 -0.003 0.000 0.977 9 L CB 0.603 42.664 42.059 0.003 0.000 1.313 9 L HN -0.098 nan 8.230 nan 0.000 0.549 10 T N 0.583 115.153 114.554 0.028 0.000 2.933 10 T HA 0.191 4.541 4.350 -0.001 0.000 0.306 10 T C 1.301 176.030 174.700 0.050 0.000 1.045 10 T CA 1.188 63.315 62.100 0.044 0.000 1.143 10 T CB 0.808 69.697 68.868 0.035 0.000 1.003 10 T HN 0.597 nan 8.240 nan 0.000 0.540 11 G N 1.883 110.722 108.800 0.064 0.000 2.176 11 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.253 11 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.253 11 G C 0.035 174.983 174.900 0.079 0.000 0.979 11 G CA -0.137 45.001 45.100 0.063 0.000 0.641 11 G HN 0.659 nan 8.290 nan 0.000 0.530 12 L N -0.085 121.199 121.223 0.102 0.000 2.375 12 L HA 0.807 5.146 4.340 -0.001 0.000 0.268 12 L C 0.860 177.850 176.870 0.200 0.000 1.058 12 L CA -1.130 53.788 54.840 0.131 0.000 0.803 12 L CB 1.319 43.450 42.059 0.120 0.000 1.212 12 L HN 0.152 nan 8.230 nan 0.000 0.451 13 R N 1.228 121.859 120.500 0.219 0.000 2.740 13 R HA 0.726 5.066 4.340 -0.001 0.000 0.282 13 R C -1.320 175.205 176.300 0.375 0.000 0.969 13 R CA -0.582 55.671 56.100 0.255 0.000 0.918 13 R CB 2.042 32.428 30.300 0.144 0.000 1.175 13 R HN 0.430 nan 8.270 nan 0.000 0.464 14 F N 0.018 120.027 119.950 0.098 0.000 2.692 14 F HA 0.722 5.249 4.527 -0.001 0.000 0.320 14 F C -0.963 174.843 175.800 0.010 0.000 1.123 14 F CA -1.734 56.319 58.000 0.088 0.000 0.961 14 F CB 1.036 40.088 39.000 0.088 0.000 1.383 14 F HN 0.450 nan 8.300 nan 0.000 0.483 15 I N -0.687 119.900 120.570 0.029 0.000 2.689 15 I HA 0.649 4.818 4.170 -0.001 0.000 0.299 15 I C -1.580 174.542 176.117 0.009 0.000 1.059 15 I CA -0.641 60.589 61.300 -0.116 0.000 1.055 15 I CB 2.181 40.056 38.000 -0.209 0.000 1.243 15 I HN 0.548 nan 8.210 nan 0.000 0.425 16 D N 5.911 126.271 120.400 -0.067 0.000 2.493 16 D HA 0.448 5.088 4.640 -0.001 0.000 0.235 16 D C -0.606 175.615 176.300 -0.132 0.000 1.117 16 D CA -0.167 53.812 54.000 -0.035 0.000 0.930 16 D CB 0.631 41.424 40.800 -0.011 0.000 1.010 16 D HN 0.483 nan 8.370 nan 0.000 0.514 17 L N 2.980 124.132 121.223 -0.119 0.000 2.350 17 L HA 0.342 4.682 4.340 -0.001 0.000 0.275 17 L C 0.311 177.144 176.870 -0.062 0.000 1.099 17 L CA -0.884 53.812 54.840 -0.240 0.000 0.808 17 L CB 0.330 42.256 42.059 -0.222 0.000 1.149 17 L HN 0.379 nan 8.230 nan 0.000 0.442 18 F N 0.667 120.561 119.950 -0.093 0.000 2.969 18 F HA -0.282 4.245 4.527 -0.001 0.000 0.273 18 F C 1.502 177.300 175.800 -0.002 0.000 0.986 18 F CA 0.471 58.438 58.000 -0.055 0.000 0.926 18 F CB -1.751 37.239 39.000 -0.016 0.000 0.887 18 F HN 0.645 nan 8.300 nan 0.000 0.816 19 A N 0.509 123.350 122.820 0.035 0.000 1.892 19 A HA 0.214 4.533 4.320 -0.001 0.000 0.218 19 A C 2.557 180.276 177.584 0.224 0.000 1.188 19 A CA 2.413 54.506 52.037 0.093 0.000 0.631 19 A CB -1.064 17.858 19.000 -0.130 0.000 0.822 19 A HN 2.045 nan 8.150 nan 0.000 0.447 20 G N -1.243 107.670 108.800 0.188 0.000 2.596 20 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.304 20 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.304 20 G C 0.831 175.927 174.900 0.325 0.000 1.189 20 G CA 0.562 45.794 45.100 0.221 0.000 0.986 20 G HN 0.787 nan 8.290 nan 0.000 0.548 21 L N 2.024 123.431 121.223 0.308 0.000 2.446 21 L HA 0.421 4.761 4.340 -0.001 0.000 0.219 21 L C 2.195 179.400 176.870 0.559 0.000 1.116 21 L CA 1.107 56.178 54.840 0.384 0.000 0.844 21 L CB -0.075 42.081 42.059 0.161 0.000 0.970 21 L HN 1.999 nan 8.230 nan 0.000 0.457 22 G N -0.715 108.387 108.800 0.504 0.000 2.141 22 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.195 22 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.195 22 G C 0.848 175.947 174.900 0.331 0.000 1.012 22 G CA 0.021 45.374 45.100 0.421 0.000 0.696 22 G HN 0.381 nan 8.290 nan 0.000 0.508 23 G N 0.204 109.172 108.800 0.280 0.000 2.469 23 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.219 23 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.219 23 G C 1.450 176.330 174.900 -0.033 0.000 1.150 23 G CA 1.593 46.731 45.100 0.064 0.000 0.763 23 G HN 0.482 nan 8.290 nan 0.000 0.561 24 F N 0.565 120.542 119.950 0.046 0.000 2.216 24 F HA 0.064 4.590 4.527 -0.001 0.000 0.300 24 F C 2.727 178.545 175.800 0.029 0.000 1.085 24 F CA 1.388 59.382 58.000 -0.010 0.000 1.326 24 F CB -0.068 38.920 39.000 -0.020 0.000 1.027 24 F HN 0.036 nan 8.300 nan 0.000 0.497 25 R N 0.496 121.168 120.500 0.287 0.000 2.066 25 R HA -0.132 4.208 4.340 -0.001 0.000 0.232 25 R C 2.214 178.640 176.300 0.210 0.000 1.131 25 R CA 1.324 57.598 56.100 0.291 0.000 0.955 25 R CB -0.529 29.804 30.300 0.056 0.000 0.851 25 R HN 0.286 nan 8.270 nan 0.000 0.432 26 L N 0.516 121.854 121.223 0.190 0.000 2.042 26 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 26 L C 2.760 179.650 176.870 0.033 0.000 1.076 26 L CA 1.445 56.370 54.840 0.140 0.000 0.749 26 L CB -0.646 41.452 42.059 0.065 0.000 0.893 26 L HN 0.344 nan 8.230 nan 0.000 0.432 27 A N 0.252 123.053 122.820 -0.033 0.000 1.851 27 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 27 A C 2.212 179.772 177.584 -0.040 0.000 1.195 27 A CA 1.586 53.581 52.037 -0.069 0.000 0.622 27 A CB -0.726 18.204 19.000 -0.118 0.000 0.831 27 A HN 0.341 nan 8.150 nan 0.000 0.444 28 L N -0.988 120.186 121.223 -0.082 0.000 2.072 28 L HA -0.146 4.193 4.340 -0.001 0.000 0.205 28 L C 2.546 179.379 176.870 -0.062 0.000 1.079 28 L CA 1.605 56.333 54.840 -0.186 0.000 0.752 28 L CB -1.047 40.607 42.059 -0.675 0.000 0.906 28 L HN 0.515 nan 8.230 nan 0.000 0.436 29 E N 0.420 120.657 120.200 0.062 0.000 2.153 29 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 29 E C 2.227 178.883 176.600 0.095 0.000 0.988 29 E CA 1.519 58.009 56.400 0.150 0.000 0.811 29 E CB -0.010 29.821 29.700 0.219 0.000 0.746 29 E HN 0.500 nan 8.360 nan 0.000 0.466 30 S N -0.209 115.529 115.700 0.063 0.000 2.469 30 S HA -0.133 4.337 4.470 -0.001 0.000 0.238 30 S C 1.944 176.572 174.600 0.045 0.000 0.998 30 S CA 0.798 59.024 58.200 0.044 0.000 0.957 30 S CB -0.269 62.938 63.200 0.012 0.000 0.764 30 S HN 0.267 nan 8.310 nan 0.000 0.514 31 C N 0.479 119.805 119.300 0.043 0.000 2.780 31 C HA 0.632 5.092 4.460 -0.001 0.000 0.267 31 C C 2.068 177.085 174.990 0.045 0.000 1.266 31 C CA -0.025 59.022 59.018 0.048 0.000 1.709 31 C CB -0.715 27.047 27.740 0.035 0.000 1.975 31 C HN 0.868 nan 8.230 nan 0.000 0.582 32 G N 0.083 108.920 108.800 0.062 0.000 2.192 32 G HA2 0.032 3.992 3.960 -0.001 0.000 0.193 32 G HA3 0.032 3.992 3.960 -0.001 0.000 0.193 32 G C 0.195 175.156 174.900 0.101 0.000 0.999 32 G CA 0.165 45.309 45.100 0.073 0.000 0.659 32 G HN 0.755 nan 8.290 nan 0.000 0.503 33 A N -0.146 122.746 122.820 0.120 0.000 2.267 33 A HA 0.759 5.079 4.320 -0.001 0.000 0.271 33 A C 0.375 178.167 177.584 0.346 0.000 1.131 33 A CA 0.791 52.953 52.037 0.209 0.000 0.818 33 A CB 0.570 19.659 19.000 0.149 0.000 1.118 33 A HN 1.058 nan 8.150 nan 0.000 0.501 34 E N -1.198 119.258 120.200 0.428 0.000 2.256 34 E HA 0.419 4.769 4.350 -0.001 0.000 0.268 34 E C -1.355 175.187 176.600 -0.097 0.000 0.877 34 E CA -0.677 55.864 56.400 0.236 0.000 0.757 34 E CB 1.634 31.403 29.700 0.115 0.000 1.183 34 E HN 0.750 nan 8.360 nan 0.000 0.418 35 C N 5.373 124.429 119.300 -0.407 0.000 2.394 35 C HA 0.418 4.878 4.460 -0.001 0.000 0.362 35 C C 1.261 176.027 174.990 -0.373 0.000 1.268 35 C CA -0.039 58.458 59.018 -0.867 0.000 1.828 35 C CB -0.488 26.795 27.740 -0.761 0.000 2.442 35 C HN 0.691 nan 8.230 nan 0.000 0.549 36 V N 4.022 123.746 119.914 -0.317 0.000 3.645 36 V HA 0.404 4.523 4.120 -0.001 0.000 0.275 36 V C -0.148 175.929 176.094 -0.029 0.000 1.356 36 V CA 0.217 62.443 62.300 -0.123 0.000 1.051 36 V CB -0.747 31.039 31.823 -0.063 0.000 0.828 36 V HN 0.838 nan 8.190 nan 0.000 0.441 37 Y N 0.773 120.919 120.300 -0.257 0.000 2.592 37 Y HA 0.710 5.259 4.550 -0.001 0.000 0.334 37 Y C -0.729 175.023 175.900 -0.246 0.000 1.136 37 Y CA -0.128 57.838 58.100 -0.224 0.000 1.042 37 Y CB 2.002 40.321 38.460 -0.234 0.000 1.325 37 Y HN 0.289 nan 8.280 nan 0.000 0.457 38 S N 4.225 119.355 115.700 -0.950 0.000 2.570 38 S HA 0.651 5.121 4.470 -0.001 0.000 0.270 38 S C -2.007 172.009 174.600 -0.973 0.000 1.149 38 S CA -0.887 56.864 58.200 -0.749 0.000 0.837 38 S CB 2.279 65.152 63.200 -0.545 0.000 1.124 38 S HN 0.880 nan 8.310 nan 0.000 0.465 39 N N 0.602 118.915 118.700 -0.645 0.000 2.554 39 N HA 0.429 5.168 4.740 -0.001 0.000 0.271 39 N C -2.178 173.095 175.510 -0.396 0.000 1.081 39 N CA -0.007 52.732 53.050 -0.518 0.000 0.994 39 N CB 2.262 40.482 38.487 -0.446 0.000 1.641 39 N HN 0.909 nan 8.380 nan 0.000 0.511 40 E N 3.330 123.363 120.200 -0.278 0.000 2.481 40 E HA 0.253 4.603 4.350 -0.001 0.000 0.301 40 E C -0.441 176.189 176.600 0.050 0.000 0.948 40 E CA -0.634 55.689 56.400 -0.127 0.000 0.804 40 E CB 0.054 29.681 29.700 -0.122 0.000 1.265 40 E HN 0.489 nan 8.360 nan 0.000 0.406 41 W N 3.664 124.924 121.300 -0.067 0.000 3.077 41 W HA 0.379 5.038 4.660 -0.001 0.000 0.266 41 W C -0.162 176.340 176.519 -0.029 0.000 1.300 41 W CA -0.061 57.256 57.345 -0.047 0.000 1.586 41 W CB -0.754 28.694 29.460 -0.020 0.000 1.103 41 W HN 0.549 nan 8.180 nan 0.000 0.652 42 D N 2.377 122.994 120.400 0.362 0.000 2.371 42 D HA 0.002 4.642 4.640 -0.001 0.000 0.256 42 D C 1.641 177.937 176.300 -0.007 0.000 1.193 42 D CA 0.333 54.399 54.000 0.110 0.000 0.881 42 D CB 1.215 42.142 40.800 0.212 0.000 1.143 42 D HN 0.016 nan 8.370 nan 0.000 0.473 43 K N 2.818 123.112 120.400 -0.177 0.000 2.059 43 K HA -0.292 4.028 4.320 -0.001 0.000 0.212 43 K C 0.947 177.361 176.600 -0.310 0.000 1.050 43 K CA 1.656 57.742 56.287 -0.335 0.000 0.927 43 K CB -0.133 31.994 32.500 -0.622 0.000 0.714 43 K HN 0.618 nan 8.250 nan 0.000 0.447 44 Y N -0.268 120.043 120.300 0.019 0.000 2.337 44 Y HA 0.064 4.613 4.550 -0.001 0.000 0.293 44 Y C 2.336 178.282 175.900 0.077 0.000 1.123 44 Y CA 0.634 58.751 58.100 0.027 0.000 1.201 44 Y CB -0.487 37.881 38.460 -0.154 0.000 1.011 44 Y HN 0.158 nan 8.280 nan 0.000 0.545 45 A N 0.466 123.404 122.820 0.195 0.000 1.908 45 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 45 A C 2.098 179.808 177.584 0.211 0.000 1.181 45 A CA 1.787 53.940 52.037 0.193 0.000 0.627 45 A CB -0.716 18.384 19.000 0.167 0.000 0.818 45 A HN 0.536 nan 8.150 nan 0.000 0.445 46 Q N -0.447 119.431 119.800 0.130 0.000 2.181 46 Q HA -0.224 4.115 4.340 -0.001 0.000 0.205 46 Q C 1.895 177.988 176.000 0.156 0.000 0.980 46 Q CA 1.634 57.497 55.803 0.099 0.000 0.862 46 Q CB -0.210 28.539 28.738 0.018 0.000 0.905 46 Q HN 0.791 nan 8.270 nan 0.000 0.429 47 E N 0.165 120.473 120.200 0.180 0.000 2.016 47 E HA -0.145 4.205 4.350 -0.001 0.000 0.190 47 E C 2.281 178.986 176.600 0.174 0.000 0.985 47 E CA 1.529 58.035 56.400 0.176 0.000 0.802 47 E CB -0.145 29.701 29.700 0.243 0.000 0.762 47 E HN 0.270 nan 8.360 nan 0.000 0.448 48 V N 0.025 120.085 119.914 0.244 0.000 2.282 48 V HA -0.324 3.796 4.120 -0.001 0.000 0.249 48 V C 2.203 178.392 176.094 0.158 0.000 1.057 48 V CA 1.877 64.274 62.300 0.162 0.000 1.032 48 V CB -1.206 30.746 31.823 0.215 0.000 0.645 48 V HN 0.193 nan 8.190 nan 0.000 0.447 49 Y N 1.487 121.895 120.300 0.180 0.000 2.081 49 Y HA -0.299 4.250 4.550 -0.001 0.000 0.280 49 Y C 2.905 178.940 175.900 0.225 0.000 1.163 49 Y CA 2.651 60.926 58.100 0.292 0.000 1.135 49 Y CB -0.261 38.331 38.460 0.219 0.000 0.970 49 Y HN 0.386 nan 8.280 nan 0.000 0.498 50 E N -0.319 120.073 120.200 0.319 0.000 2.085 50 E HA -0.319 4.031 4.350 -0.001 0.000 0.194 50 E C 2.317 178.952 176.600 0.058 0.000 0.994 50 E CA 1.641 58.151 56.400 0.183 0.000 0.801 50 E CB -0.307 29.466 29.700 0.122 0.000 0.743 50 E HN 0.556 nan 8.360 nan 0.000 0.453 51 M N 0.351 119.949 119.600 -0.002 0.000 2.108 51 M HA -0.173 4.307 4.480 -0.001 0.000 0.261 51 M C 1.552 177.726 176.300 -0.210 0.000 1.066 51 M CA 1.512 56.752 55.300 -0.099 0.000 1.107 51 M CB 0.088 32.614 32.600 -0.124 0.000 1.356 51 M HN 0.105 nan 8.290 nan 0.000 0.406 52 N N -1.290 117.207 118.700 -0.339 0.000 2.402 52 N HA 0.029 4.769 4.740 -0.001 0.000 0.174 52 N C 1.007 176.106 175.510 -0.687 0.000 1.027 52 N CA 1.109 53.771 53.050 -0.646 0.000 0.891 52 N CB 0.236 38.064 38.487 -1.097 0.000 1.016 52 N HN 0.333 nan 8.380 nan 0.000 0.439 53 F N -0.397 119.443 119.950 -0.184 0.000 2.712 53 F HA 0.340 4.866 4.527 -0.001 0.000 0.297 53 F C 1.587 177.363 175.800 -0.041 0.000 1.114 53 F CA 0.209 58.128 58.000 -0.135 0.000 1.305 53 F CB 0.224 39.068 39.000 -0.260 0.000 1.086 53 F HN -0.019 nan 8.300 nan 0.000 0.599 54 G N 1.317 110.201 108.800 0.140 0.000 2.137 54 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.237 54 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.237 54 G C -0.100 174.870 174.900 0.116 0.000 1.002 54 G CA 0.298 45.458 45.100 0.101 0.000 0.702 54 G HN 0.491 nan 8.290 nan 0.000 0.515 55 E N -1.618 118.685 120.200 0.171 0.000 2.433 55 E HA 0.743 5.093 4.350 -0.001 0.000 0.278 55 E C -1.139 175.544 176.600 0.137 0.000 0.976 55 E CA -1.412 55.060 56.400 0.121 0.000 0.793 55 E CB 1.356 31.112 29.700 0.094 0.000 1.311 55 E HN 0.031 nan 8.360 nan 0.000 0.460 56 K N 1.766 122.190 120.400 0.041 0.000 2.307 56 K HA 0.424 4.743 4.320 -0.001 0.000 0.263 56 K C -2.600 173.926 176.600 -0.123 0.000 0.973 56 K CA -2.086 54.195 56.287 -0.009 0.000 0.846 56 K CB 1.369 33.863 32.500 -0.010 0.000 1.100 56 K HN 0.302 nan 8.250 nan 0.000 0.438 57 P HA 0.041 nan 4.420 nan 0.000 0.271 57 P C -0.600 176.542 177.300 -0.265 0.000 1.218 57 P CA -0.289 62.586 63.100 -0.375 0.000 0.780 57 P CB 0.650 32.038 31.700 -0.521 0.000 0.901 58 E N 0.317 120.326 120.200 -0.317 0.000 2.410 58 E HA 0.247 4.597 4.350 -0.001 0.000 0.255 58 E C 0.803 177.327 176.600 -0.126 0.000 1.194 58 E CA -0.048 56.246 56.400 -0.178 0.000 0.955 58 E CB 0.437 30.055 29.700 -0.137 0.000 0.988 58 E HN 0.561 nan 8.360 nan 0.000 0.461 59 G N 0.331 109.108 108.800 -0.038 0.000 2.532 59 G HA2 0.003 3.963 3.960 -0.001 0.000 0.291 59 G HA3 0.003 3.963 3.960 -0.001 0.000 0.291 59 G C -0.545 174.377 174.900 0.036 0.000 1.349 59 G CA -0.492 44.629 45.100 0.035 0.000 1.038 59 G HN 0.592 nan 8.290 nan 0.000 0.518 60 D N -0.863 119.628 120.400 0.152 0.000 6.956 60 D HA -0.171 4.469 4.640 -0.001 0.000 0.144 60 D C 1.371 177.642 176.300 -0.049 0.000 1.168 60 D CA 0.077 54.135 54.000 0.096 0.000 0.780 60 D CB 0.066 41.019 40.800 0.255 0.000 1.512 60 D HN 0.203 nan 8.370 nan 0.000 0.872 61 I N 3.703 124.161 120.570 -0.186 0.000 2.361 61 I HA -0.233 3.937 4.170 -0.001 0.000 0.251 61 I C 2.368 178.425 176.117 -0.099 0.000 1.133 61 I CA 2.025 63.217 61.300 -0.180 0.000 1.413 61 I CB -0.429 37.374 38.000 -0.327 0.000 1.073 61 I HN 0.630 nan 8.210 nan 0.000 0.424 62 T N -0.796 113.713 114.554 -0.076 0.000 3.025 62 T HA -0.197 4.152 4.350 -0.001 0.000 0.270 62 T C 1.140 175.839 174.700 -0.003 0.000 1.126 62 T CA 1.143 63.230 62.100 -0.023 0.000 1.105 62 T CB -0.578 68.295 68.868 0.008 0.000 0.884 62 T HN 0.714 nan 8.240 nan 0.000 0.522 63 Q N 0.113 119.914 119.800 0.002 0.000 2.158 63 Q HA 0.548 4.888 4.340 -0.001 0.000 0.306 63 Q C -1.040 174.960 176.000 -0.000 0.000 0.878 63 Q CA -0.554 55.255 55.803 0.010 0.000 1.136 63 Q CB 0.723 29.480 28.738 0.031 0.000 1.253 63 Q HN 0.288 nan 8.270 nan 0.000 0.441 64 V N 2.052 121.955 119.914 -0.018 0.000 2.378 64 V HA 0.225 4.344 4.120 -0.001 0.000 0.288 64 V C -0.412 175.658 176.094 -0.040 0.000 1.016 64 V CA -0.894 61.392 62.300 -0.023 0.000 0.840 64 V CB 1.550 33.360 31.823 -0.021 0.000 0.994 64 V HN 0.480 nan 8.190 nan 0.000 0.431 65 N N 3.935 122.612 118.700 -0.038 0.000 2.452 65 N HA -0.002 4.737 4.740 -0.001 0.000 0.266 65 N C 1.542 177.013 175.510 -0.066 0.000 1.209 65 N CA 0.006 53.029 53.050 -0.044 0.000 0.929 65 N CB 0.845 39.311 38.487 -0.035 0.000 1.063 65 N HN 0.754 nan 8.380 nan 0.000 0.472 66 E N 3.648 123.809 120.200 -0.065 0.000 2.333 66 E HA -0.272 4.078 4.350 -0.001 0.000 0.200 66 E C 0.153 176.704 176.600 -0.081 0.000 1.010 66 E CA 1.429 57.781 56.400 -0.079 0.000 0.841 66 E CB -0.190 29.474 29.700 -0.060 0.000 0.757 66 E HN 0.698 nan 8.360 nan 0.000 0.508 67 K N 0.468 120.828 120.400 -0.066 0.000 2.444 67 K HA 0.094 4.414 4.320 -0.001 0.000 0.193 67 K C 1.577 178.133 176.600 -0.073 0.000 1.024 67 K CA 0.791 57.042 56.287 -0.059 0.000 1.077 67 K CB 0.276 32.751 32.500 -0.041 0.000 0.833 67 K HN 0.105 nan 8.250 nan 0.000 0.517 68 T N 1.364 115.860 114.554 -0.098 0.000 2.978 68 T HA 0.079 4.429 4.350 -0.001 0.000 0.262 68 T C 1.019 175.615 174.700 -0.175 0.000 1.063 68 T CA 0.203 62.238 62.100 -0.109 0.000 1.140 68 T CB -0.033 68.774 68.868 -0.102 0.000 0.886 68 T HN 0.077 nan 8.240 nan 0.000 0.470 69 I N 3.201 123.615 120.570 -0.260 0.000 2.826 69 I HA 0.022 4.192 4.170 -0.001 0.000 0.295 69 I C -2.161 173.827 176.117 -0.215 0.000 1.213 69 I CA -1.522 59.538 61.300 -0.401 0.000 1.436 69 I CB 0.180 37.939 38.000 -0.402 0.000 1.348 69 I HN 0.021 nan 8.210 nan 0.000 0.570 70 P HA 0.026 nan 4.420 nan 0.000 0.270 70 P C -0.896 176.460 177.300 0.093 0.000 1.223 70 P CA -0.228 62.836 63.100 -0.061 0.000 0.785 70 P CB 0.424 32.086 31.700 -0.063 0.000 0.923 71 D N 1.931 122.388 120.400 0.094 0.000 2.372 71 D HA 0.133 4.773 4.640 -0.001 0.000 0.243 71 D C 0.296 176.724 176.300 0.214 0.000 1.121 71 D CA 0.743 54.813 54.000 0.118 0.000 0.898 71 D CB 0.426 41.243 40.800 0.029 0.000 1.202 71 D HN 0.607 nan 8.370 nan 0.000 0.428 72 H N -1.207 117.866 119.070 0.006 0.000 2.948 72 H HA 0.248 4.804 4.556 -0.001 0.000 0.315 72 H C -0.860 174.504 175.328 0.060 0.000 1.360 72 H CA -0.689 55.381 56.048 0.036 0.000 1.125 72 H CB 1.180 30.963 29.762 0.035 0.000 1.844 72 H HN 0.218 nan 8.280 nan 0.000 0.529 73 D N 0.260 120.754 120.400 0.158 0.000 2.454 73 D HA 0.287 4.926 4.640 -0.001 0.000 0.219 73 D C 0.422 176.803 176.300 0.136 0.000 1.081 73 D CA 0.553 54.611 54.000 0.096 0.000 0.867 73 D CB 1.798 42.666 40.800 0.113 0.000 1.054 73 D HN 0.346 nan 8.370 nan 0.000 0.500 74 I N 1.430 122.147 120.570 0.244 0.000 2.571 74 I HA 0.250 4.420 4.170 -0.001 0.000 0.289 74 I C -1.150 175.145 176.117 0.296 0.000 1.115 74 I CA -0.811 60.620 61.300 0.218 0.000 1.045 74 I CB 3.226 41.337 38.000 0.185 0.000 1.238 74 I HN -0.224 nan 8.210 nan 0.000 0.424 75 L N 6.295 127.639 121.223 0.201 0.000 2.276 75 L HA 0.555 4.895 4.340 -0.001 0.000 0.286 75 L C -0.829 176.051 176.870 0.016 0.000 1.024 75 L CA -0.101 54.822 54.840 0.138 0.000 0.826 75 L CB 0.617 42.745 42.059 0.114 0.000 1.211 75 L HN 0.689 nan 8.230 nan 0.000 0.422 76 C N 4.892 124.155 119.300 -0.061 0.000 2.330 76 C HA 0.890 5.350 4.460 -0.001 0.000 0.344 76 C C 0.395 175.102 174.990 -0.471 0.000 1.273 76 C CA -0.408 58.358 59.018 -0.420 0.000 1.879 76 C CB 0.262 27.734 27.740 -0.446 0.000 2.376 76 C HN 0.914 nan 8.230 nan 0.000 0.534 77 A N 2.134 124.573 122.820 -0.635 0.000 2.500 77 A HA 0.650 4.970 4.320 -0.001 0.000 0.288 77 A C -0.268 177.221 177.584 -0.158 0.000 1.045 77 A CA -0.099 51.809 52.037 -0.215 0.000 0.830 77 A CB 0.409 19.458 19.000 0.081 0.000 1.337 77 A HN 1.143 nan 8.150 nan 0.000 0.400 78 G N 2.683 111.462 108.800 -0.034 0.000 4.190 78 G HA2 0.535 4.495 3.960 -0.001 0.000 0.328 78 G HA3 0.535 4.495 3.960 -0.001 0.000 0.328 78 G C 0.063 174.854 174.900 -0.182 0.000 1.364 78 G CA -0.497 44.597 45.100 -0.011 0.000 1.259 78 G HN 1.142 nan 8.290 nan 0.000 0.525 79 F N 0.889 120.571 119.950 -0.446 0.000 2.589 79 F HA 0.430 4.957 4.527 -0.001 0.000 0.352 79 F C -2.112 173.452 175.800 -0.394 0.000 1.168 79 F CA -3.221 54.304 58.000 -0.791 0.000 1.353 79 F CB -0.837 37.708 39.000 -0.759 0.000 1.116 79 F HN 0.050 nan 8.300 nan 0.000 0.608 80 P HA -0.055 nan 4.420 nan 0.000 0.263 80 P C 0.337 177.648 177.300 0.017 0.000 1.168 80 P CA 0.289 63.361 63.100 -0.048 0.000 0.759 80 P CB 0.188 31.925 31.700 0.062 0.000 0.782 81 C N 1.268 120.587 119.300 0.032 0.000 3.183 81 C HA 0.229 4.689 4.460 -0.001 0.000 0.285 81 C C 1.662 176.729 174.990 0.127 0.000 1.313 81 C CA -0.089 58.992 59.018 0.105 0.000 1.711 81 C CB -1.129 26.603 27.740 -0.013 0.000 2.135 81 C HN 0.434 nan 8.230 nan 0.000 0.651 82 Q N 2.511 122.360 119.800 0.080 0.000 2.226 82 Q HA 0.124 4.464 4.340 -0.001 0.000 0.204 82 Q C 2.238 178.184 176.000 -0.090 0.000 0.975 82 Q CA 1.961 57.776 55.803 0.019 0.000 0.866 82 Q CB -0.375 28.368 28.738 0.008 0.000 0.915 82 Q HN 0.789 nan 8.270 nan 0.000 0.440 83 A N -1.018 121.666 122.820 -0.226 0.000 2.238 83 A HA 0.096 4.416 4.320 -0.001 0.000 0.208 83 A C 0.717 177.742 177.584 -0.933 0.000 1.177 83 A CA 0.457 52.144 52.037 -0.585 0.000 0.804 83 A CB -0.155 18.398 19.000 -0.746 0.000 0.823 83 A HN 0.368 nan 8.150 nan 0.000 0.482 84 F N -1.597 118.279 119.950 -0.123 0.000 2.831 84 F HA 0.274 4.801 4.527 -0.001 0.000 0.334 84 F C 1.201 176.956 175.800 -0.076 0.000 1.071 84 F CA -0.127 57.754 58.000 -0.198 0.000 1.172 84 F CB -0.074 38.857 39.000 -0.115 0.000 1.054 84 F HN 0.053 nan 8.300 nan 0.000 0.572 85 S N 1.565 117.321 115.700 0.095 0.000 2.573 85 S HA 0.109 4.578 4.470 -0.001 0.000 0.277 85 S C 1.320 175.954 174.600 0.057 0.000 1.346 85 S CA -0.429 57.815 58.200 0.073 0.000 1.034 85 S CB 0.478 63.711 63.200 0.056 0.000 0.879 85 S HN 0.354 nan 8.310 nan 0.000 0.528 86 I N 3.462 124.066 120.570 0.057 0.000 3.444 86 I HA -0.007 4.163 4.170 -0.001 0.000 0.287 86 I C 1.550 177.690 176.117 0.038 0.000 1.302 86 I CA 0.644 61.974 61.300 0.050 0.000 1.368 86 I CB -0.339 37.689 38.000 0.048 0.000 1.048 86 I HN 0.632 nan 8.210 nan 0.000 0.487 87 S N -0.353 115.369 115.700 0.037 0.000 2.540 87 S HA 0.257 4.726 4.470 -0.001 0.000 0.218 87 S C 0.814 175.427 174.600 0.022 0.000 0.977 87 S CA 0.116 58.336 58.200 0.033 0.000 0.918 87 S CB 0.074 63.300 63.200 0.042 0.000 0.806 87 S HN 0.569 nan 8.310 nan 0.000 0.496 88 G N 0.503 109.311 108.800 0.013 0.000 2.857 88 G HA2 0.362 4.321 3.960 -0.001 0.000 0.217 88 G HA3 0.362 4.321 3.960 -0.001 0.000 0.217 88 G C 0.208 175.100 174.900 -0.012 0.000 1.357 88 G CA -0.413 44.682 45.100 -0.008 0.000 1.033 88 G HN 0.250 nan 8.290 nan 0.000 0.571 89 K N -0.180 120.202 120.400 -0.031 0.000 2.400 89 K HA 0.058 4.378 4.320 -0.001 0.000 0.194 89 K C 0.247 176.836 176.600 -0.019 0.000 1.033 89 K CA 0.248 56.520 56.287 -0.025 0.000 1.021 89 K CB 0.201 32.682 32.500 -0.033 0.000 0.808 89 K HN 0.519 nan 8.250 nan 0.000 0.505 90 Q N 0.095 119.873 119.800 -0.035 0.000 2.468 90 Q HA -0.221 4.119 4.340 -0.001 0.000 0.289 90 Q C -0.059 175.956 176.000 0.025 0.000 1.299 90 Q CA 0.542 56.346 55.803 0.002 0.000 0.838 90 Q CB -1.438 27.364 28.738 0.107 0.000 1.195 90 Q HN 0.269 nan 8.270 nan 0.000 0.456 91 K N 0.174 120.518 120.400 -0.093 0.000 2.525 91 K HA 0.064 4.384 4.320 -0.001 0.000 0.192 91 K C 1.487 178.014 176.600 -0.122 0.000 1.029 91 K CA 0.472 56.718 56.287 -0.069 0.000 1.029 91 K CB 0.047 32.506 32.500 -0.069 0.000 0.814 91 K HN 0.546 nan 8.250 nan 0.000 0.503 92 G N 1.966 110.557 108.800 -0.349 0.000 2.660 92 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.338 92 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.338 92 G C 0.528 175.265 174.900 -0.272 0.000 1.336 92 G CA 0.658 45.434 45.100 -0.540 0.000 0.990 92 G HN 0.279 nan 8.290 nan 0.000 0.537 93 F N 2.070 122.112 119.950 0.152 0.000 2.722 93 F HA 0.179 4.706 4.527 -0.001 0.000 0.298 93 F C 2.587 178.453 175.800 0.111 0.000 1.175 93 F CA 1.500 59.622 58.000 0.204 0.000 1.462 93 F CB -0.252 38.921 39.000 0.288 0.000 1.111 93 F HN 0.489 nan 8.300 nan 0.000 0.592 94 E N -0.920 119.396 120.200 0.194 0.000 2.489 94 E HA -0.049 4.301 4.350 -0.001 0.000 0.193 94 E C 0.342 176.985 176.600 0.071 0.000 1.057 94 E CA 0.014 56.485 56.400 0.117 0.000 0.866 94 E CB 0.133 29.878 29.700 0.075 0.000 0.916 94 E HN 0.126 nan 8.360 nan 0.000 0.500 95 D N 0.270 120.700 120.400 0.050 0.000 2.198 95 D HA 0.034 4.674 4.640 -0.001 0.000 0.245 95 D C 0.817 177.164 176.300 0.078 0.000 1.079 95 D CA -0.167 53.843 54.000 0.017 0.000 0.854 95 D CB 1.477 42.230 40.800 -0.079 0.000 1.148 95 D HN -0.046 nan 8.370 nan 0.000 0.456 96 S N 3.161 118.908 115.700 0.080 0.000 2.595 96 S HA -0.079 4.391 4.470 -0.001 0.000 0.235 96 S C 1.318 176.000 174.600 0.137 0.000 0.974 96 S CA 0.472 58.739 58.200 0.112 0.000 0.942 96 S CB 0.065 63.325 63.200 0.100 0.000 0.766 96 S HN 0.451 nan 8.310 nan 0.000 0.536 97 R N 0.305 120.875 120.500 0.117 0.000 2.334 97 R HA 0.306 4.646 4.340 -0.001 0.000 0.212 97 R C 2.139 178.546 176.300 0.178 0.000 0.897 97 R CA 0.530 56.712 56.100 0.137 0.000 1.056 97 R CB -0.129 30.228 30.300 0.095 0.000 1.046 97 R HN 0.467 nan 8.270 nan 0.000 0.513 98 G N -0.079 108.829 108.800 0.180 0.000 2.838 98 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.210 98 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.210 98 G C 1.226 176.509 174.900 0.638 0.000 1.153 98 G CA 0.584 45.882 45.100 0.331 0.000 0.778 98 G HN 0.356 nan 8.290 nan 0.000 0.539 99 T N -0.524 114.315 114.554 0.475 0.000 3.148 99 T HA 0.182 4.532 4.350 -0.001 0.000 0.253 99 T C 2.102 177.044 174.700 0.404 0.000 1.134 99 T CA -0.201 62.206 62.100 0.512 0.000 1.051 99 T CB -0.030 69.036 68.868 0.329 0.000 0.959 99 T HN -0.035 nan 8.240 nan 0.000 0.525 100 L N 0.578 121.979 121.223 0.297 0.000 2.043 100 L HA -0.012 4.327 4.340 -0.001 0.000 0.212 100 L C 2.198 179.053 176.870 -0.025 0.000 1.075 100 L CA 1.701 56.634 54.840 0.155 0.000 0.752 100 L CB -1.697 40.425 42.059 0.105 0.000 0.891 100 L HN 0.351 nan 8.230 nan 0.000 0.432 101 F N 0.934 120.698 119.950 -0.309 0.000 2.106 101 F HA -0.325 4.201 4.527 -0.001 0.000 0.299 101 F C 2.206 177.704 175.800 -0.504 0.000 1.082 101 F CA 1.618 59.211 58.000 -0.678 0.000 1.244 101 F CB -0.607 37.896 39.000 -0.828 0.000 0.997 101 F HN 0.003 nan 8.300 nan 0.000 0.486 102 F N 0.598 120.347 119.950 -0.336 0.000 2.546 102 F HA -0.084 4.443 4.527 -0.001 0.000 0.298 102 F C 1.892 177.508 175.800 -0.306 0.000 1.120 102 F CA 1.342 59.130 58.000 -0.353 0.000 1.456 102 F CB -0.865 38.040 39.000 -0.159 0.000 1.088 102 F HN 0.039 nan 8.300 nan 0.000 0.572 103 D N 0.078 120.413 120.400 -0.110 0.000 2.249 103 D HA -0.025 4.614 4.640 -0.001 0.000 0.205 103 D C 2.277 178.474 176.300 -0.171 0.000 0.962 103 D CA 0.668 54.619 54.000 -0.082 0.000 0.860 103 D CB -0.008 40.786 40.800 -0.010 0.000 0.955 103 D HN 0.210 nan 8.370 nan 0.000 0.505 104 I N 1.120 121.498 120.570 -0.321 0.000 2.163 104 I HA -0.225 3.945 4.170 -0.001 0.000 0.240 104 I C 2.495 178.382 176.117 -0.384 0.000 1.081 104 I CA 0.820 61.909 61.300 -0.352 0.000 1.353 104 I CB -0.331 37.366 38.000 -0.504 0.000 1.054 104 I HN -0.006 nan 8.210 nan 0.000 0.407 105 A N 1.017 123.482 122.820 -0.591 0.000 1.903 105 A HA -0.314 4.005 4.320 -0.001 0.000 0.219 105 A C 2.442 179.919 177.584 -0.179 0.000 1.191 105 A CA 2.289 54.094 52.037 -0.387 0.000 0.638 105 A CB -0.872 17.902 19.000 -0.377 0.000 0.823 105 A HN 0.376 nan 8.150 nan 0.000 0.451 106 R N -0.388 120.026 120.500 -0.143 0.000 2.096 106 R HA -0.156 4.184 4.340 -0.001 0.000 0.240 106 R C 2.043 178.300 176.300 -0.073 0.000 1.139 106 R CA 2.108 58.161 56.100 -0.079 0.000 0.952 106 R CB -0.442 29.820 30.300 -0.064 0.000 0.854 106 R HN 0.591 nan 8.270 nan 0.000 0.436 107 I N 0.201 120.717 120.570 -0.090 0.000 2.252 107 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 107 I C 2.328 178.422 176.117 -0.039 0.000 1.102 107 I CA 0.918 62.179 61.300 -0.064 0.000 1.385 107 I CB -0.198 37.759 38.000 -0.071 0.000 1.064 107 I HN 0.056 nan 8.210 nan 0.000 0.414 108 V N 0.900 120.774 119.914 -0.066 0.000 2.255 108 V HA -0.343 3.776 4.120 -0.001 0.000 0.247 108 V C 2.638 178.734 176.094 0.005 0.000 1.051 108 V CA 2.157 64.428 62.300 -0.047 0.000 1.018 108 V CB -0.839 30.909 31.823 -0.124 0.000 0.641 108 V HN 0.432 nan 8.190 nan 0.000 0.445 109 R N -0.504 119.996 120.500 -0.001 0.000 2.154 109 R HA -0.227 4.113 4.340 -0.001 0.000 0.248 109 R C 2.318 178.627 176.300 0.015 0.000 1.155 109 R CA 1.838 57.952 56.100 0.023 0.000 0.979 109 R CB -0.123 30.182 30.300 0.008 0.000 0.869 109 R HN 0.512 nan 8.270 nan 0.000 0.452 110 E N -0.118 120.081 120.200 -0.003 0.000 2.086 110 E HA -0.061 4.289 4.350 -0.001 0.000 0.190 110 E C 1.488 178.081 176.600 -0.012 0.000 0.975 110 E CA 0.835 57.229 56.400 -0.010 0.000 0.813 110 E CB 0.303 29.991 29.700 -0.020 0.000 0.768 110 E HN 0.189 nan 8.360 nan 0.000 0.457 111 K N 0.559 120.951 120.400 -0.014 0.000 2.379 111 K HA 0.057 4.376 4.320 -0.001 0.000 0.194 111 K C 0.222 176.774 176.600 -0.080 0.000 1.031 111 K CA -0.106 56.151 56.287 -0.050 0.000 1.037 111 K CB 0.403 32.885 32.500 -0.030 0.000 0.824 111 K HN -0.120 nan 8.250 nan 0.000 0.516 112 K N 2.024 122.419 120.400 -0.007 0.000 3.834 112 K HA -0.146 4.174 4.320 -0.001 0.000 0.276 112 K C -2.368 174.247 176.600 0.024 0.000 0.850 112 K CA 0.403 56.726 56.287 0.060 0.000 0.704 112 K CB -1.545 30.975 32.500 0.033 0.000 1.644 112 K HN 0.326 nan 8.250 nan 0.000 0.440 113 P HA 0.072 nan 4.420 nan 0.000 0.274 113 P C 0.672 178.044 177.300 0.120 0.000 1.246 113 P CA -0.290 62.770 63.100 -0.067 0.000 0.795 113 P CB 0.762 32.382 31.700 -0.134 0.000 1.006 114 K N -0.297 120.157 120.400 0.089 0.000 2.103 114 K HA 0.061 4.380 4.320 -0.001 0.000 0.204 114 K C 0.424 177.146 176.600 0.203 0.000 1.052 114 K CA 1.063 57.437 56.287 0.144 0.000 0.945 114 K CB -0.057 32.510 32.500 0.112 0.000 0.722 114 K HN 0.309 nan 8.250 nan 0.000 0.443 115 V N 0.797 120.776 119.914 0.108 0.000 2.925 115 V HA 0.342 4.462 4.120 -0.001 0.000 0.311 115 V C -0.679 175.385 176.094 -0.049 0.000 1.104 115 V CA -1.129 61.146 62.300 -0.042 0.000 0.954 115 V CB 2.213 33.932 31.823 -0.174 0.000 1.022 115 V HN -0.269 nan 8.190 nan 0.000 0.427 116 V N 3.990 123.820 119.914 -0.140 0.000 2.540 116 V HA 0.593 4.713 4.120 -0.001 0.000 0.302 116 V C -1.235 174.852 176.094 -0.013 0.000 1.035 116 V CA -0.409 61.837 62.300 -0.091 0.000 0.873 116 V CB 1.903 33.607 31.823 -0.199 0.000 0.992 116 V HN 0.737 nan 8.190 nan 0.000 0.428 117 F N 6.477 126.348 119.950 -0.131 0.000 2.659 117 F HA 0.732 5.258 4.527 -0.001 0.000 0.342 117 F C -0.712 175.061 175.800 -0.046 0.000 1.168 117 F CA -1.478 56.475 58.000 -0.078 0.000 1.003 117 F CB 1.481 40.454 39.000 -0.045 0.000 1.267 117 F HN 0.418 nan 8.300 nan 0.000 0.463 118 M N 4.030 123.785 119.600 0.259 0.000 2.724 118 M HA 0.522 5.002 4.480 -0.001 0.000 0.310 118 M C -0.746 175.632 176.300 0.129 0.000 1.217 118 M CA -0.763 54.605 55.300 0.114 0.000 0.894 118 M CB 2.719 35.453 32.600 0.224 0.000 1.719 118 M HN 0.481 nan 8.290 nan 0.000 0.479 119 E N 1.534 121.716 120.200 -0.031 0.000 2.356 119 E HA 0.512 4.862 4.350 -0.001 0.000 0.275 119 E C -2.104 174.193 176.600 -0.505 0.000 0.904 119 E CA -0.350 55.914 56.400 -0.228 0.000 0.757 119 E CB 2.583 32.217 29.700 -0.109 0.000 1.232 119 E HN 0.829 nan 8.360 nan 0.000 0.442 120 N N 0.785 119.127 118.700 -0.597 0.000 3.308 120 N HA 0.230 4.970 4.740 -0.001 0.000 0.276 120 N C -0.906 174.345 175.510 -0.432 0.000 1.533 120 N CA -0.107 52.544 53.050 -0.666 0.000 0.878 120 N CB 1.657 39.467 38.487 -1.129 0.000 1.566 120 N HN 0.324 nan 8.380 nan 0.000 0.546 121 V N 0.249 119.991 119.914 -0.287 0.000 2.953 121 V HA 0.302 4.421 4.120 -0.001 0.000 0.304 121 V C 1.754 177.817 176.094 -0.052 0.000 1.073 121 V CA -0.155 62.067 62.300 -0.130 0.000 1.064 121 V CB 1.168 32.965 31.823 -0.042 0.000 1.047 121 V HN 0.846 nan 8.190 nan 0.000 0.478 122 K N 2.043 122.426 120.400 -0.029 0.000 2.089 122 K HA -0.282 4.038 4.320 -0.001 0.000 0.210 122 K C 1.727 178.364 176.600 0.061 0.000 1.048 122 K CA 2.604 58.897 56.287 0.010 0.000 0.926 122 K CB -0.277 32.230 32.500 0.012 0.000 0.714 122 K HN 0.923 nan 8.250 nan 0.000 0.448 123 N N -0.275 118.471 118.700 0.077 0.000 2.573 123 N HA -0.119 4.621 4.740 -0.001 0.000 0.187 123 N C 1.280 176.881 175.510 0.152 0.000 1.107 123 N CA 0.343 53.456 53.050 0.105 0.000 0.918 123 N CB -0.156 38.392 38.487 0.103 0.000 0.966 123 N HN 0.226 nan 8.380 nan 0.000 0.448 124 F N 0.717 120.645 119.950 -0.036 0.000 2.134 124 F HA 0.018 4.545 4.527 -0.001 0.000 0.299 124 F C 2.041 177.819 175.800 -0.036 0.000 1.097 124 F CA 1.232 59.173 58.000 -0.099 0.000 1.264 124 F CB -0.318 38.549 39.000 -0.222 0.000 1.001 124 F HN 0.090 nan 8.300 nan 0.000 0.479 125 A N -1.897 121.036 122.820 0.188 0.000 2.239 125 A HA 0.009 4.329 4.320 -0.001 0.000 0.209 125 A C 2.020 179.629 177.584 0.041 0.000 1.171 125 A CA 1.441 53.544 52.037 0.111 0.000 0.768 125 A CB -0.606 18.471 19.000 0.129 0.000 0.790 125 A HN 0.353 nan 8.150 nan 0.000 0.478 126 S N -1.961 113.761 115.700 0.037 0.000 2.728 126 S HA 0.125 4.595 4.470 -0.001 0.000 0.257 126 S C 0.432 175.041 174.600 0.016 0.000 1.060 126 S CA -0.511 57.703 58.200 0.023 0.000 1.126 126 S CB -0.211 63.010 63.200 0.035 0.000 1.099 126 S HN 0.752 nan 8.310 nan 0.000 0.617 127 H N 2.156 121.176 119.070 -0.083 0.000 2.897 127 H HA 0.086 4.642 4.556 -0.001 0.000 0.347 127 H C -0.133 175.129 175.328 -0.110 0.000 1.068 127 H CA 1.673 57.669 56.048 -0.086 0.000 1.426 127 H CB 0.333 30.042 29.762 -0.087 0.000 1.410 127 H HN 0.229 nan 8.280 nan 0.000 0.597 128 D N 3.252 123.244 120.400 -0.680 0.000 2.697 128 D HA -0.244 4.396 4.640 -0.001 0.000 0.238 128 D C -0.295 175.880 176.300 -0.210 0.000 1.152 128 D CA 1.525 55.240 54.000 -0.476 0.000 0.666 128 D CB -1.806 38.712 40.800 -0.471 0.000 1.037 128 D HN 0.921 nan 8.370 nan 0.000 0.423 129 N N -0.841 117.769 118.700 -0.150 0.000 2.716 129 N HA -0.237 4.502 4.740 -0.001 0.000 0.250 129 N C 1.059 176.529 175.510 -0.066 0.000 1.033 129 N CA 0.913 53.913 53.050 -0.084 0.000 0.727 129 N CB -1.025 37.421 38.487 -0.067 0.000 0.950 129 N HN 0.806 nan 8.380 nan 0.000 0.541 130 G N -0.913 107.844 108.800 -0.071 0.000 2.189 130 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.267 130 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.267 130 G C 0.903 175.764 174.900 -0.065 0.000 0.975 130 G CA 0.593 45.660 45.100 -0.056 0.000 0.644 130 G HN 0.574 nan 8.290 nan 0.000 0.537 131 N N 0.194 118.851 118.700 -0.071 0.000 2.188 131 N HA -0.100 4.639 4.740 -0.001 0.000 0.184 131 N C 2.308 177.790 175.510 -0.046 0.000 1.018 131 N CA 1.889 54.913 53.050 -0.044 0.000 0.858 131 N CB -0.326 38.147 38.487 -0.024 0.000 0.989 131 N HN 0.555 nan 8.380 nan 0.000 0.426 132 T N 1.912 116.407 114.554 -0.098 0.000 2.720 132 T HA -0.147 4.203 4.350 -0.001 0.000 0.268 132 T C 2.025 176.564 174.700 -0.267 0.000 1.037 132 T CA 0.695 62.683 62.100 -0.187 0.000 1.144 132 T CB -0.387 68.251 68.868 -0.382 0.000 0.864 132 T HN 0.074 nan 8.240 nan 0.000 0.444 133 L N 1.323 122.385 121.223 -0.269 0.000 2.046 133 L HA -0.032 4.307 4.340 -0.001 0.000 0.208 133 L C 2.491 179.263 176.870 -0.163 0.000 1.077 133 L CA 1.719 56.462 54.840 -0.162 0.000 0.747 133 L CB -0.681 41.356 42.059 -0.038 0.000 0.896 133 L HN 0.149 nan 8.230 nan 0.000 0.432 134 E N -0.561 119.566 120.200 -0.121 0.000 2.070 134 E HA -0.234 4.116 4.350 -0.001 0.000 0.197 134 E C 2.213 178.729 176.600 -0.140 0.000 1.004 134 E CA 1.904 58.232 56.400 -0.119 0.000 0.805 134 E CB -0.498 29.166 29.700 -0.060 0.000 0.744 134 E HN 0.420 nan 8.360 nan 0.000 0.451 135 V N 1.179 121.044 119.914 -0.081 0.000 2.324 135 V HA -0.245 3.875 4.120 -0.001 0.000 0.250 135 V C 2.531 178.522 176.094 -0.172 0.000 1.060 135 V CA 1.486 63.758 62.300 -0.047 0.000 1.042 135 V CB -0.507 31.373 31.823 0.096 0.000 0.650 135 V HN 0.088 nan 8.190 nan 0.000 0.450 136 V N -0.226 119.490 119.914 -0.330 0.000 2.453 136 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 136 V C 2.401 178.196 176.094 -0.499 0.000 1.048 136 V CA 2.237 64.221 62.300 -0.528 0.000 1.049 136 V CB -0.608 30.913 31.823 -0.503 0.000 0.672 136 V HN 0.592 nan 8.190 nan 0.000 0.457 137 K N 0.493 120.481 120.400 -0.687 0.000 2.002 137 K HA -0.222 4.098 4.320 -0.001 0.000 0.209 137 K C 2.005 178.389 176.600 -0.360 0.000 1.048 137 K CA 1.993 57.747 56.287 -0.889 0.000 0.930 137 K CB -0.221 31.869 32.500 -0.684 0.000 0.714 137 K HN 0.430 nan 8.250 nan 0.000 0.438 138 N N 0.213 118.793 118.700 -0.200 0.000 2.188 138 N HA -0.103 4.636 4.740 -0.001 0.000 0.184 138 N C 1.705 177.207 175.510 -0.013 0.000 1.018 138 N CA 1.708 54.714 53.050 -0.074 0.000 0.858 138 N CB -0.607 37.856 38.487 -0.040 0.000 0.989 138 N HN 0.285 nan 8.380 nan 0.000 0.426 139 T N 1.553 116.110 114.554 0.005 0.000 2.788 139 T HA -0.015 4.334 4.350 -0.001 0.000 0.268 139 T C 1.905 176.669 174.700 0.107 0.000 1.044 139 T CA 0.831 62.985 62.100 0.090 0.000 1.139 139 T CB -0.005 68.979 68.868 0.192 0.000 0.867 139 T HN 0.103 nan 8.240 nan 0.000 0.454 140 M N 1.561 121.216 119.600 0.091 0.000 2.200 140 M HA 0.033 4.512 4.480 -0.001 0.000 0.265 140 M C 1.900 178.323 176.300 0.205 0.000 1.066 140 M CA 1.117 56.514 55.300 0.161 0.000 1.127 140 M CB -1.458 31.272 32.600 0.217 0.000 1.379 140 M HN 0.340 nan 8.290 nan 0.000 0.420 141 N N 0.097 118.871 118.700 0.123 0.000 2.084 141 N HA -0.201 4.538 4.740 -0.001 0.000 0.190 141 N C 1.686 177.259 175.510 0.104 0.000 1.030 141 N CA 1.189 54.307 53.050 0.114 0.000 0.849 141 N CB -0.145 38.377 38.487 0.059 0.000 1.012 141 N HN 0.434 nan 8.380 nan 0.000 0.423 142 E N 1.105 121.355 120.200 0.084 0.000 2.171 142 E HA -0.158 4.191 4.350 -0.001 0.000 0.197 142 E C 1.232 177.888 176.600 0.092 0.000 0.997 142 E CA 0.799 57.243 56.400 0.073 0.000 0.810 142 E CB 0.013 29.750 29.700 0.062 0.000 0.738 142 E HN 0.368 nan 8.360 nan 0.000 0.467 143 L N 0.423 121.733 121.223 0.146 0.000 2.645 143 L HA 0.058 4.398 4.340 -0.001 0.000 0.235 143 L C 0.105 177.087 176.870 0.186 0.000 1.150 143 L CA 0.170 55.121 54.840 0.185 0.000 0.911 143 L CB 0.040 42.242 42.059 0.238 0.000 1.077 143 L HN 0.133 nan 8.230 nan 0.000 0.438 144 D N -1.331 119.135 120.400 0.110 0.000 2.846 144 D HA -0.223 4.417 4.640 -0.001 0.000 0.231 144 D C -0.743 175.456 176.300 -0.170 0.000 1.102 144 D CA 0.689 54.674 54.000 -0.025 0.000 0.744 144 D CB -1.055 39.691 40.800 -0.090 0.000 1.092 144 D HN 0.218 nan 8.370 nan 0.000 0.437 145 Y N -0.442 119.902 120.300 0.073 0.000 2.598 145 Y HA 0.603 5.153 4.550 -0.001 0.000 0.340 145 Y C 0.905 176.872 175.900 0.112 0.000 1.038 145 Y CA -0.372 57.787 58.100 0.099 0.000 1.100 145 Y CB 1.730 40.254 38.460 0.107 0.000 1.281 145 Y HN 0.021 nan 8.280 nan 0.000 0.488 146 S N 0.654 116.524 115.700 0.283 0.000 2.690 146 S HA 0.694 5.164 4.470 -0.001 0.000 0.291 146 S C -1.300 173.410 174.600 0.183 0.000 1.138 146 S CA -0.605 57.700 58.200 0.175 0.000 1.013 146 S CB 1.557 64.835 63.200 0.132 0.000 1.053 146 S HN 0.467 nan 8.310 nan 0.000 0.539 147 F N 1.389 121.246 119.950 -0.155 0.000 2.518 147 F HA 0.489 5.016 4.527 -0.001 0.000 0.323 147 F C -0.709 174.926 175.800 -0.275 0.000 1.129 147 F CA -0.434 57.494 58.000 -0.120 0.000 0.920 147 F CB 1.487 40.477 39.000 -0.018 0.000 1.160 147 F HN 0.692 nan 8.300 nan 0.000 0.440 148 H N 4.789 123.587 119.070 -0.453 0.000 2.744 148 H HA 0.766 5.322 4.556 -0.001 0.000 0.339 148 H C -1.167 174.048 175.328 -0.187 0.000 1.004 148 H CA -0.778 55.172 56.048 -0.163 0.000 1.257 148 H CB 1.634 31.345 29.762 -0.086 0.000 1.552 148 H HN 0.765 nan 8.280 nan 0.000 0.522 149 A N 3.134 126.059 122.820 0.175 0.000 2.486 149 A HA 0.675 4.994 4.320 -0.001 0.000 0.300 149 A C -0.847 176.826 177.584 0.148 0.000 1.048 149 A CA -0.723 51.420 52.037 0.177 0.000 0.696 149 A CB 2.511 21.559 19.000 0.079 0.000 1.278 149 A HN 0.604 nan 8.150 nan 0.000 0.405 150 K N 0.882 121.227 120.400 -0.092 0.000 2.556 150 K HA 0.614 4.933 4.320 -0.001 0.000 0.274 150 K C -1.904 174.593 176.600 -0.171 0.000 0.966 150 K CA -0.558 55.549 56.287 -0.300 0.000 0.865 150 K CB 2.406 34.363 32.500 -0.904 0.000 1.444 150 K HN 0.490 nan 8.250 nan 0.000 0.433 151 V N 4.013 123.866 119.914 -0.102 0.000 2.394 151 V HA 0.448 4.567 4.120 -0.001 0.000 0.282 151 V C -0.593 175.500 176.094 -0.001 0.000 1.031 151 V CA -0.646 61.644 62.300 -0.017 0.000 0.881 151 V CB 1.134 32.957 31.823 -0.000 0.000 0.982 151 V HN 0.520 nan 8.190 nan 0.000 0.451 152 L N 4.674 125.954 121.223 0.095 0.000 2.349 152 L HA 0.533 4.873 4.340 -0.001 0.000 0.278 152 L C -0.189 176.762 176.870 0.134 0.000 0.996 152 L CA -0.572 54.328 54.840 0.101 0.000 0.825 152 L CB 1.875 43.935 42.059 0.003 0.000 1.243 152 L HN 0.501 nan 8.230 nan 0.000 0.412 153 N N 1.772 120.545 118.700 0.121 0.000 2.444 153 N HA 0.254 4.994 4.740 -0.001 0.000 0.271 153 N C 0.779 176.368 175.510 0.132 0.000 1.069 153 N CA 0.175 53.280 53.050 0.092 0.000 0.965 153 N CB 2.038 40.552 38.487 0.044 0.000 1.092 153 N HN 0.749 nan 8.380 nan 0.000 0.476 154 A N 3.844 126.723 122.820 0.098 0.000 1.986 154 A HA -0.204 4.115 4.320 -0.001 0.000 0.220 154 A C 1.918 179.536 177.584 0.057 0.000 1.171 154 A CA 1.696 53.791 52.037 0.097 0.000 0.640 154 A CB -0.735 18.297 19.000 0.054 0.000 0.811 154 A HN 0.794 nan 8.150 nan 0.000 0.451 155 L N -2.596 118.622 121.223 -0.009 0.000 2.456 155 L HA 0.006 4.346 4.340 -0.001 0.000 0.224 155 L C 0.652 177.396 176.870 -0.209 0.000 1.148 155 L CA 1.910 56.696 54.840 -0.091 0.000 0.825 155 L CB -0.542 41.475 42.059 -0.071 0.000 0.937 155 L HN 0.092 nan 8.230 nan 0.000 0.450 156 D N -0.922 119.331 120.400 -0.245 0.000 2.340 156 D HA 0.009 4.649 4.640 -0.001 0.000 0.220 156 D C 0.076 175.594 176.300 -1.303 0.000 1.039 156 D CA 0.726 54.341 54.000 -0.640 0.000 0.866 156 D CB 0.136 40.558 40.800 -0.630 0.000 0.913 156 D HN 0.561 nan 8.370 nan 0.000 0.523 157 Y N -0.839 119.071 120.300 -0.650 0.000 2.685 157 Y HA 0.370 4.920 4.550 -0.001 0.000 0.257 157 Y C 1.460 177.163 175.900 -0.328 0.000 1.053 157 Y CA -0.535 57.072 58.100 -0.821 0.000 1.106 157 Y CB 1.064 39.332 38.460 -0.320 0.000 1.193 157 Y HN -0.040 nan 8.280 nan 0.000 0.602 158 G N 0.426 109.083 108.800 -0.239 0.000 2.176 158 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.253 158 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.253 158 G C -0.286 174.619 174.900 0.009 0.000 0.979 158 G CA -0.111 45.036 45.100 0.078 0.000 0.641 158 G HN 0.175 nan 8.290 nan 0.000 0.530 159 I N 1.834 122.387 120.570 -0.028 0.000 2.389 159 I HA 0.328 4.497 4.170 -0.001 0.000 0.288 159 I C -2.038 174.030 176.117 -0.082 0.000 0.999 159 I CA -2.932 58.343 61.300 -0.041 0.000 1.129 159 I CB 1.633 39.631 38.000 -0.004 0.000 1.288 159 I HN -0.130 nan 8.210 nan 0.000 0.444 160 P HA 0.100 nan 4.420 nan 0.000 0.235 160 P C -0.416 176.848 177.300 -0.060 0.000 1.765 160 P CA 0.184 63.214 63.100 -0.116 0.000 1.034 160 P CB 0.268 31.882 31.700 -0.143 0.000 1.984 161 Q N 1.119 120.893 119.800 -0.043 0.000 2.284 161 Q HA 0.176 4.516 4.340 -0.001 0.000 0.269 161 Q C -0.125 175.867 176.000 -0.014 0.000 1.026 161 Q CA -0.696 55.092 55.803 -0.024 0.000 0.831 161 Q CB 2.190 30.918 28.738 -0.018 0.000 1.322 161 Q HN 0.030 nan 8.270 nan 0.000 0.419 162 K N 3.638 124.029 120.400 -0.015 0.000 3.225 162 K HA 0.074 4.393 4.320 -0.001 0.000 0.282 162 K C -0.279 176.322 176.600 0.000 0.000 1.060 162 K CA 0.085 56.367 56.287 -0.009 0.000 1.186 162 K CB 0.071 32.559 32.500 -0.020 0.000 1.214 162 K HN 0.365 nan 8.250 nan 0.000 0.428 163 R N 1.907 122.413 120.500 0.010 0.000 2.235 163 R HA 0.075 4.414 4.340 -0.001 0.000 0.338 163 R C -0.951 175.366 176.300 0.027 0.000 1.087 163 R CA -0.171 55.939 56.100 0.016 0.000 0.948 163 R CB 0.436 30.749 30.300 0.021 0.000 1.099 163 R HN 0.259 nan 8.270 nan 0.000 0.483 164 E N 4.064 124.274 120.200 0.017 0.000 2.167 164 E HA 0.270 4.619 4.350 -0.001 0.000 0.284 164 E C -0.382 176.209 176.600 -0.016 0.000 1.016 164 E CA -0.594 55.819 56.400 0.021 0.000 0.817 164 E CB 1.243 30.953 29.700 0.017 0.000 1.080 164 E HN 0.232 nan 8.360 nan 0.000 0.397 165 R N 2.038 122.521 120.500 -0.029 0.000 2.837 165 R HA 0.503 4.843 4.340 -0.001 0.000 0.271 165 R C -0.707 175.441 176.300 -0.254 0.000 0.993 165 R CA -0.945 55.033 56.100 -0.203 0.000 0.931 165 R CB 1.849 31.902 30.300 -0.412 0.000 1.206 165 R HN 0.561 nan 8.270 nan 0.000 0.474 166 I N 1.662 122.029 120.570 -0.338 0.000 2.359 166 I HA 0.353 4.522 4.170 -0.001 0.000 0.294 166 I C -1.080 174.817 176.117 -0.366 0.000 0.987 166 I CA -0.684 60.487 61.300 -0.215 0.000 1.225 166 I CB 0.665 38.609 38.000 -0.094 0.000 1.366 166 I HN 0.414 nan 8.210 nan 0.000 0.466 167 Y N 6.977 127.278 120.300 0.002 0.000 2.409 167 Y HA 0.584 5.134 4.550 -0.001 0.000 0.339 167 Y C -0.300 175.694 175.900 0.156 0.000 1.033 167 Y CA -0.767 57.412 58.100 0.132 0.000 1.094 167 Y CB 1.911 40.517 38.460 0.244 0.000 1.210 167 Y HN 0.368 nan 8.280 nan 0.000 0.456 168 M N 5.312 125.084 119.600 0.286 0.000 2.204 168 M HA 0.523 5.002 4.480 -0.001 0.000 0.293 168 M C -1.629 174.692 176.300 0.035 0.000 0.994 168 M CA -0.469 54.868 55.300 0.060 0.000 0.925 168 M CB 1.967 34.554 32.600 -0.022 0.000 1.577 168 M HN 0.335 nan 8.290 nan 0.000 0.439 169 I N 2.167 122.623 120.570 -0.190 0.000 2.474 169 I HA 0.557 4.726 4.170 -0.001 0.000 0.294 169 I C -0.793 175.086 176.117 -0.396 0.000 1.005 169 I CA -0.703 60.354 61.300 -0.406 0.000 1.113 169 I CB 1.658 39.163 38.000 -0.825 0.000 1.289 169 I HN 0.740 nan 8.210 nan 0.000 0.436 170 C N 6.063 125.139 119.300 -0.373 0.000 2.432 170 C HA 0.558 5.018 4.460 -0.001 0.000 0.334 170 C C -0.178 174.772 174.990 -0.068 0.000 1.155 170 C CA -0.725 58.215 59.018 -0.129 0.000 1.335 170 C CB 0.253 27.989 27.740 -0.006 0.000 1.964 170 C HN 0.503 nan 8.230 nan 0.000 0.444 171 F N 1.606 121.669 119.950 0.188 0.000 2.379 171 F HA 0.508 5.034 4.527 -0.001 0.000 0.332 171 F C 1.089 177.003 175.800 0.191 0.000 1.096 171 F CA -0.472 57.637 58.000 0.181 0.000 1.105 171 F CB 0.739 39.777 39.000 0.063 0.000 1.189 171 F HN 0.438 nan 8.300 nan 0.000 0.515 172 R N 1.870 122.481 120.500 0.185 0.000 2.489 172 R HA 0.032 4.371 4.340 -0.001 0.000 0.287 172 R C 0.950 177.154 176.300 -0.161 0.000 1.053 172 R CA -0.181 55.697 56.100 -0.370 0.000 1.036 172 R CB 0.431 30.547 30.300 -0.307 0.000 0.966 172 R HN 0.670 nan 8.270 nan 0.000 0.432 173 N N 2.496 121.058 118.700 -0.230 0.000 2.247 173 N HA -0.231 4.509 4.740 -0.001 0.000 0.189 173 N C 0.800 176.273 175.510 -0.062 0.000 1.009 173 N CA 1.923 54.917 53.050 -0.092 0.000 0.872 173 N CB -0.086 38.351 38.487 -0.083 0.000 0.980 173 N HN 0.653 nan 8.380 nan 0.000 0.436 174 D N -0.715 119.637 120.400 -0.080 0.000 2.355 174 D HA -0.017 4.622 4.640 -0.001 0.000 0.218 174 D C 1.736 178.015 176.300 -0.035 0.000 1.004 174 D CA 0.227 54.197 54.000 -0.050 0.000 0.880 174 D CB -0.366 40.403 40.800 -0.051 0.000 0.911 174 D HN 0.219 nan 8.370 nan 0.000 0.528 175 L N -0.555 120.650 121.223 -0.029 0.000 2.240 175 L HA 0.003 4.343 4.340 -0.001 0.000 0.211 175 L C 0.661 177.507 176.870 -0.039 0.000 1.106 175 L CA 0.297 55.123 54.840 -0.024 0.000 0.793 175 L CB -0.560 41.501 42.059 0.003 0.000 0.927 175 L HN 0.093 nan 8.230 nan 0.000 0.446 176 N N 0.965 119.644 118.700 -0.035 0.000 2.746 176 N HA -0.174 4.565 4.740 -0.001 0.000 0.250 176 N C -0.504 174.969 175.510 -0.062 0.000 1.055 176 N CA 0.298 53.329 53.050 -0.032 0.000 0.699 176 N CB -0.670 37.803 38.487 -0.022 0.000 0.919 176 N HN 0.052 nan 8.380 nan 0.000 0.548 177 I N 1.697 122.191 120.570 -0.127 0.000 2.379 177 I HA 0.033 4.202 4.170 -0.001 0.000 0.290 177 I C 1.486 177.520 176.117 -0.139 0.000 1.063 177 I CA 0.439 61.593 61.300 -0.244 0.000 1.351 177 I CB 1.143 38.721 38.000 -0.704 0.000 1.410 177 I HN 0.225 nan 8.210 nan 0.000 0.505 178 Q N 4.885 124.636 119.800 -0.082 0.000 2.159 178 Q HA 0.123 4.463 4.340 -0.001 0.000 0.217 178 Q C 0.103 176.074 176.000 -0.047 0.000 0.818 178 Q CA 0.062 55.850 55.803 -0.026 0.000 1.008 178 Q CB 0.523 29.264 28.738 0.005 0.000 1.148 178 Q HN 0.731 nan 8.270 nan 0.000 0.491 179 N N -0.564 118.074 118.700 -0.103 0.000 2.547 179 N HA 0.038 4.777 4.740 -0.001 0.000 0.285 179 N C -0.768 174.638 175.510 -0.172 0.000 1.600 179 N CA -0.433 52.535 53.050 -0.137 0.000 0.872 179 N CB -0.535 37.839 38.487 -0.188 0.000 1.412 179 N HN -0.010 nan 8.380 nan 0.000 0.489 180 F N 2.785 122.556 119.950 -0.298 0.000 2.389 180 F HA 0.456 4.983 4.527 -0.001 0.000 0.337 180 F C -0.018 175.585 175.800 -0.328 0.000 1.112 180 F CA -0.153 57.656 58.000 -0.319 0.000 1.192 180 F CB 0.965 39.762 39.000 -0.338 0.000 1.185 180 F HN 0.264 nan 8.300 nan 0.000 0.552 181 Q N 3.971 122.851 119.800 -1.533 0.000 2.391 181 Q HA 0.399 4.739 4.340 -0.001 0.000 0.279 181 Q C -2.031 173.308 176.000 -1.101 0.000 1.028 181 Q CA -0.913 54.282 55.803 -1.015 0.000 0.836 181 Q CB 1.540 30.009 28.738 -0.449 0.000 1.414 181 Q HN 0.538 nan 8.270 nan 0.000 0.397 182 F N 2.853 122.534 119.950 -0.450 0.000 2.456 182 F HA 0.339 4.866 4.527 -0.000 0.000 0.358 182 F C -1.632 174.077 175.800 -0.151 0.000 1.095 182 F CA -1.744 56.117 58.000 -0.232 0.000 1.216 182 F CB 0.407 39.377 39.000 -0.050 0.000 1.125 182 F HN 0.419 nan 8.300 nan 0.000 0.549 183 P HA -0.067 nan 4.420 nan 0.000 0.267 183 P C -0.728 176.670 177.300 0.163 0.000 1.195 183 P CA -0.053 63.098 63.100 0.085 0.000 0.773 183 P CB 0.556 32.309 31.700 0.089 0.000 0.837 184 K N 2.630 123.075 120.400 0.074 0.000 2.174 184 K HA 0.425 4.745 4.320 -0.001 0.000 0.275 184 K C -2.088 174.464 176.600 -0.080 0.000 1.015 184 K CA -1.769 54.529 56.287 0.017 0.000 0.933 184 K CB -0.252 32.238 32.500 -0.016 0.000 1.025 184 K HN 0.336 nan 8.250 nan 0.000 0.463 185 P HA 0.278 nan 4.420 nan 0.000 0.274 185 P C -0.761 176.363 177.300 -0.294 0.000 1.256 185 P CA -0.301 62.416 63.100 -0.638 0.000 0.795 185 P CB 0.342 31.742 31.700 -0.500 0.000 1.038 186 F N -3.555 116.136 119.950 -0.433 0.000 2.711 186 F HA 0.520 5.047 4.527 -0.001 0.000 0.313 186 F C -0.629 175.046 175.800 -0.209 0.000 1.141 186 F CA -1.408 56.432 58.000 -0.267 0.000 0.941 186 F CB 0.809 39.670 39.000 -0.231 0.000 1.349 186 F HN 0.125 nan 8.300 nan 0.000 0.464 187 E N 1.283 121.569 120.200 0.144 0.000 2.360 187 E HA 0.297 4.647 4.350 -0.001 0.000 0.269 187 E C -1.066 175.587 176.600 0.088 0.000 1.022 187 E CA -0.651 55.785 56.400 0.060 0.000 0.887 187 E CB 1.278 31.012 29.700 0.057 0.000 0.990 187 E HN 0.525 nan 8.360 nan 0.000 0.426 188 L N 3.769 124.978 121.223 -0.024 0.000 2.397 188 L HA 0.104 4.444 4.340 -0.001 0.000 0.271 188 L C 0.433 177.252 176.870 -0.084 0.000 1.148 188 L CA 0.544 55.322 54.840 -0.104 0.000 0.825 188 L CB 0.538 42.455 42.059 -0.238 0.000 1.117 188 L HN 0.511 nan 8.230 nan 0.000 0.456 189 N N 1.645 120.271 118.700 -0.124 0.000 2.307 189 N HA 0.191 4.930 4.740 -0.001 0.000 0.248 189 N C -1.117 174.326 175.510 -0.112 0.000 1.322 189 N CA 0.044 53.069 53.050 -0.042 0.000 0.861 189 N CB 0.878 39.383 38.487 0.030 0.000 1.303 189 N HN 0.622 nan 8.380 nan 0.000 0.498 190 T N 0.083 114.386 114.554 -0.418 0.000 2.933 190 T HA 0.583 4.933 4.350 -0.001 0.000 0.305 190 T C -0.958 173.291 174.700 -0.751 0.000 1.092 190 T CA -0.311 61.596 62.100 -0.322 0.000 1.008 190 T CB 1.593 70.353 68.868 -0.180 0.000 1.102 190 T HN -0.122 nan 8.240 nan 0.000 0.469 191 F N -0.187 119.757 119.950 -0.009 0.000 2.640 191 F HA 0.463 4.989 4.527 -0.001 0.000 0.324 191 F C 1.492 177.268 175.800 -0.041 0.000 1.077 191 F CA -1.224 56.764 58.000 -0.019 0.000 0.965 191 F CB 0.841 39.835 39.000 -0.010 0.000 1.351 191 F HN 0.315 nan 8.300 nan 0.000 0.487 192 V N 1.056 121.054 119.914 0.140 0.000 2.363 192 V HA -0.357 3.763 4.120 -0.001 0.000 0.254 192 V C 2.198 178.285 176.094 -0.010 0.000 1.074 192 V CA 2.585 64.878 62.300 -0.011 0.000 1.069 192 V CB -1.032 30.736 31.823 -0.090 0.000 0.659 192 V HN 0.815 nan 8.190 nan 0.000 0.455 193 K N 0.041 120.474 120.400 0.055 0.000 2.442 193 K HA -0.154 4.165 4.320 -0.001 0.000 0.198 193 K C 1.019 177.638 176.600 0.031 0.000 1.042 193 K CA 1.728 58.034 56.287 0.032 0.000 0.958 193 K CB -0.234 32.291 32.500 0.041 0.000 0.766 193 K HN 0.439 nan 8.250 nan 0.000 0.474 194 D N 0.798 121.226 120.400 0.047 0.000 2.339 194 D HA 0.082 4.721 4.640 -0.001 0.000 0.217 194 D C 1.159 177.459 176.300 0.000 0.000 1.050 194 D CA 0.424 54.443 54.000 0.031 0.000 0.856 194 D CB 0.438 41.268 40.800 0.050 0.000 0.922 194 D HN 0.319 nan 8.370 nan 0.000 0.518 195 L N -0.290 120.921 121.223 -0.019 0.000 2.920 195 L HA 0.236 4.576 4.340 -0.001 0.000 0.257 195 L C 0.818 177.663 176.870 -0.042 0.000 1.150 195 L CA -0.044 54.775 54.840 -0.035 0.000 0.959 195 L CB 0.552 42.580 42.059 -0.053 0.000 1.321 195 L HN -0.178 nan 8.230 nan 0.000 0.555 196 L N 1.243 122.440 121.223 -0.043 0.000 2.473 196 L HA 0.158 4.497 4.340 -0.001 0.000 0.268 196 L C 0.220 177.068 176.870 -0.036 0.000 1.215 196 L CA 0.010 54.824 54.840 -0.044 0.000 0.823 196 L CB 0.575 42.609 42.059 -0.041 0.000 1.099 196 L HN 0.061 nan 8.230 nan 0.000 0.483 197 L N 1.307 122.502 121.223 -0.046 0.000 2.448 197 L HA 0.413 4.753 4.340 -0.001 0.000 0.258 197 L C -2.008 174.835 176.870 -0.045 0.000 1.104 197 L CA -1.808 52.997 54.840 -0.059 0.000 0.800 197 L CB 0.769 42.759 42.059 -0.115 0.000 1.241 197 L HN 0.362 nan 8.230 nan 0.000 0.472 198 P HA 0.075 nan 4.420 nan 0.000 0.271 198 P C -0.432 176.854 177.300 -0.022 0.000 1.218 198 P CA -0.258 62.827 63.100 -0.026 0.000 0.780 198 P CB 0.515 32.202 31.700 -0.022 0.000 0.901 199 D N 0.022 120.417 120.400 -0.008 0.000 2.228 199 D HA -0.152 4.487 4.640 -0.001 0.000 0.203 199 D C 1.587 177.892 176.300 0.009 0.000 0.988 199 D CA 1.602 55.603 54.000 0.001 0.000 0.864 199 D CB -0.403 40.402 40.800 0.008 0.000 0.928 199 D HN 0.352 nan 8.370 nan 0.000 0.469 200 S N -0.248 115.457 115.700 0.008 0.000 2.515 200 S HA -0.047 4.423 4.470 -0.001 0.000 0.231 200 S C 1.394 176.013 174.600 0.032 0.000 0.987 200 S CA 0.360 58.572 58.200 0.020 0.000 0.936 200 S CB -0.126 63.081 63.200 0.013 0.000 0.766 200 S HN 0.364 nan 8.310 nan 0.000 0.528 201 E N 0.988 121.193 120.200 0.009 0.000 2.460 201 E HA 0.104 4.454 4.350 -0.001 0.000 0.200 201 E C 1.306 177.931 176.600 0.042 0.000 1.011 201 E CA 0.631 57.037 56.400 0.010 0.000 0.912 201 E CB 0.466 30.116 29.700 -0.083 0.000 0.953 201 E HN 0.601 nan 8.360 nan 0.000 0.494 202 V N -2.125 117.787 119.914 -0.004 0.000 3.380 202 V HA 0.210 4.330 4.120 -0.001 0.000 0.307 202 V C 1.483 177.527 176.094 -0.084 0.000 1.434 202 V CA -0.025 62.225 62.300 -0.083 0.000 1.075 202 V CB 0.399 32.187 31.823 -0.059 0.000 0.954 202 V HN -0.017 nan 8.190 nan 0.000 0.444 203 E N 1.996 122.221 120.200 0.042 0.000 2.171 203 E HA -0.278 4.071 4.350 -0.001 0.000 0.197 203 E C 1.887 178.539 176.600 0.086 0.000 0.997 203 E CA 2.093 58.535 56.400 0.069 0.000 0.810 203 E CB -0.138 29.621 29.700 0.100 0.000 0.738 203 E HN 1.095 nan 8.360 nan 0.000 0.467 204 H N -1.775 117.333 119.070 0.063 0.000 2.551 204 H HA 0.105 4.660 4.556 -0.001 0.000 0.266 204 H C 1.618 176.995 175.328 0.082 0.000 0.977 204 H CA 0.241 56.328 56.048 0.066 0.000 1.163 204 H CB -0.009 29.793 29.762 0.067 0.000 1.381 204 H HN 0.108 nan 8.280 nan 0.000 0.581 205 L N 0.931 122.009 121.223 -0.241 0.000 2.567 205 L HA 0.167 4.507 4.340 -0.001 0.000 0.225 205 L C 0.105 176.989 176.870 0.025 0.000 1.119 205 L CA -0.363 54.415 54.840 -0.103 0.000 0.871 205 L CB 0.355 42.345 42.059 -0.115 0.000 1.036 205 L HN 0.128 nan 8.230 nan 0.000 0.459 206 V N 1.174 121.107 119.914 0.031 0.000 2.963 206 V HA 0.080 4.200 4.120 -0.001 0.000 0.306 206 V C 0.166 176.299 176.094 0.064 0.000 1.077 206 V CA 0.325 62.667 62.300 0.070 0.000 1.124 206 V CB 1.568 33.426 31.823 0.058 0.000 0.987 206 V HN 0.061 nan 8.190 nan 0.000 0.487 207 I N 2.318 122.939 120.570 0.084 0.000 2.610 207 I HA 0.316 4.485 4.170 -0.001 0.000 0.289 207 I C -1.273 174.878 176.117 0.056 0.000 1.163 207 I CA -0.406 60.913 61.300 0.031 0.000 1.044 207 I CB 2.190 40.151 38.000 -0.065 0.000 1.251 207 I HN 0.567 nan 8.210 nan 0.000 0.424 208 D N 7.033 127.448 120.400 0.025 0.000 2.349 208 D HA 0.425 5.065 4.640 -0.001 0.000 0.232 208 D C -0.753 175.553 176.300 0.010 0.000 1.071 208 D CA -0.266 53.752 54.000 0.030 0.000 0.832 208 D CB 1.511 42.325 40.800 0.024 0.000 1.086 208 D HN 0.414 nan 8.370 nan 0.000 0.504 209 R N 2.943 123.455 120.500 0.020 0.000 2.686 209 R HA 0.329 4.669 4.340 -0.001 0.000 0.286 209 R C 0.758 177.065 176.300 0.012 0.000 0.969 209 R CA -0.657 55.446 56.100 0.004 0.000 0.898 209 R CB 1.712 32.009 30.300 -0.005 0.000 1.183 209 R HN 0.233 nan 8.270 nan 0.000 0.456 210 K N 0.898 121.300 120.400 0.003 0.000 2.404 210 K HA 0.004 4.323 4.320 -0.001 0.000 0.194 210 K C -0.071 176.531 176.600 0.004 0.000 1.023 210 K CA 0.376 56.666 56.287 0.005 0.000 1.094 210 K CB 0.433 32.933 32.500 0.001 0.000 0.841 210 K HN 0.505 nan 8.250 nan 0.000 0.523 211 D N 0.861 121.264 120.400 0.004 0.000 2.491 211 D HA -0.009 4.631 4.640 -0.001 0.000 0.228 211 D C 0.000 176.306 176.300 0.009 0.000 1.183 211 D CA -0.412 53.590 54.000 0.004 0.000 0.827 211 D CB -0.130 40.670 40.800 -0.000 0.000 0.989 211 D HN -0.030 nan 8.370 nan 0.000 0.494 212 L N 1.206 122.438 121.223 0.014 0.000 2.361 212 L HA 0.274 4.613 4.340 -0.001 0.000 0.278 212 L C -0.863 176.008 176.870 0.002 0.000 1.113 212 L CA -0.322 54.529 54.840 0.017 0.000 0.849 212 L CB 1.212 43.287 42.059 0.027 0.000 1.155 212 L HN -0.113 nan 8.230 nan 0.000 0.452 213 V N 6.326 126.236 119.914 -0.007 0.000 2.555 213 V HA 0.525 4.645 4.120 -0.001 0.000 0.302 213 V C -0.015 176.062 176.094 -0.028 0.000 1.038 213 V CA -0.775 61.515 62.300 -0.016 0.000 0.887 213 V CB 1.817 33.629 31.823 -0.019 0.000 0.991 213 V HN 0.677 nan 8.190 nan 0.000 0.434 214 M N 3.710 123.294 119.600 -0.027 0.000 2.101 214 M HA 0.313 4.792 4.480 -0.001 0.000 0.340 214 M C 0.787 177.065 176.300 -0.038 0.000 1.057 214 M CA -0.255 55.023 55.300 -0.036 0.000 0.984 214 M CB 1.082 33.665 32.600 -0.028 0.000 1.560 214 M HN 0.891 nan 8.290 nan 0.000 0.435 215 T N -0.799 113.725 114.554 -0.051 0.000 3.069 215 T HA 0.303 4.653 4.350 -0.001 0.000 0.252 215 T C 0.511 175.186 174.700 -0.043 0.000 1.053 215 T CA -0.003 62.070 62.100 -0.046 0.000 0.964 215 T CB 0.433 69.268 68.868 -0.055 0.000 1.005 215 T HN 0.554 nan 8.240 nan 0.000 0.532 216 N N 0.748 119.420 118.700 -0.045 0.000 2.823 216 N HA 0.238 4.978 4.740 -0.001 0.000 0.251 216 N C -1.596 173.895 175.510 -0.032 0.000 1.392 216 N CA -0.518 52.510 53.050 -0.037 0.000 0.864 216 N CB 2.396 40.858 38.487 -0.042 0.000 1.481 216 N HN 0.310 nan 8.380 nan 0.000 0.508 217 Q N 0.439 120.224 119.800 -0.025 0.000 2.214 217 Q HA 0.284 4.624 4.340 -0.001 0.000 0.251 217 Q C -0.441 175.547 176.000 -0.019 0.000 0.936 217 Q CA -0.700 55.091 55.803 -0.021 0.000 0.894 217 Q CB 1.587 30.314 28.738 -0.017 0.000 1.252 217 Q HN 0.445 nan 8.270 nan 0.000 0.448 218 E N 2.140 122.330 120.200 -0.016 0.000 2.414 218 E HA 0.056 4.406 4.350 -0.001 0.000 0.263 218 E C -0.400 176.190 176.600 -0.017 0.000 1.000 218 E CA -0.164 56.228 56.400 -0.014 0.000 0.914 218 E CB 0.286 29.980 29.700 -0.009 0.000 0.948 218 E HN 0.495 nan 8.360 nan 0.000 0.444 219 I N 0.922 121.481 120.570 -0.019 0.000 3.079 219 I HA 0.250 4.420 4.170 -0.001 0.000 0.295 219 I C 0.137 176.233 176.117 -0.035 0.000 1.094 219 I CA -0.619 60.665 61.300 -0.027 0.000 1.295 219 I CB 1.003 38.985 38.000 -0.030 0.000 1.443 219 I HN 0.547 nan 8.210 nan 0.000 0.607 220 E N 0.417 120.593 120.200 -0.040 0.000 2.511 220 E HA 0.235 4.585 4.350 -0.001 0.000 0.209 220 E C -0.440 176.122 176.600 -0.063 0.000 0.986 220 E CA -0.034 56.339 56.400 -0.044 0.000 0.974 220 E CB 0.265 29.945 29.700 -0.033 0.000 1.030 220 E HN 0.678 nan 8.360 nan 0.000 0.490 221 Q N 0.643 120.394 119.800 -0.081 0.000 2.389 221 Q HA 0.386 4.725 4.340 -0.001 0.000 0.277 221 Q C -0.902 174.989 176.000 -0.182 0.000 1.082 221 Q CA -0.837 54.898 55.803 -0.113 0.000 0.810 221 Q CB 2.212 30.902 28.738 -0.080 0.000 1.374 221 Q HN 0.204 nan 8.270 nan 0.000 0.422 222 T N -0.434 113.938 114.554 -0.302 0.000 2.932 222 T HA 0.344 4.693 4.350 -0.001 0.000 0.312 222 T C 0.100 174.564 174.700 -0.393 0.000 1.071 222 T CA -0.195 61.546 62.100 -0.600 0.000 1.128 222 T CB 0.439 68.643 68.868 -1.106 0.000 0.984 222 T HN 0.690 nan 8.240 nan 0.000 0.549 223 T N -0.502 113.858 114.554 -0.324 0.000 2.889 223 T HA 0.553 4.902 4.350 -0.001 0.000 0.315 223 T C -3.222 171.631 174.700 0.256 0.000 1.291 223 T CA -1.528 60.580 62.100 0.012 0.000 1.028 223 T CB 2.117 70.989 68.868 0.006 0.000 1.235 223 T HN 0.485 nan 8.240 nan 0.000 0.491 224 P HA 0.357 nan 4.420 nan 0.000 0.219 224 P C -0.979 176.387 177.300 0.110 0.000 1.847 224 P CA -0.369 62.857 63.100 0.210 0.000 1.059 224 P CB -0.611 31.164 31.700 0.125 0.000 1.900 225 K N -0.802 119.667 120.400 0.115 0.000 2.642 225 K HA 0.436 4.755 4.320 -0.001 0.000 0.290 225 K C -0.869 175.788 176.600 0.095 0.000 1.006 225 K CA -0.841 55.494 56.287 0.079 0.000 0.869 225 K CB 0.190 32.727 32.500 0.062 0.000 1.499 225 K HN -0.020 nan 8.250 nan 0.000 0.403 226 T N -0.814 113.792 114.554 0.087 0.000 2.794 226 T HA 0.385 4.735 4.350 -0.001 0.000 0.296 226 T C -0.009 174.813 174.700 0.203 0.000 0.949 226 T CA -0.655 61.522 62.100 0.129 0.000 1.101 226 T CB 0.681 69.575 68.868 0.042 0.000 0.905 226 T HN 0.323 nan 8.240 nan 0.000 0.516 227 V N 4.738 124.797 119.914 0.242 0.000 2.313 227 V HA 0.402 4.522 4.120 -0.001 0.000 0.278 227 V C 0.649 176.819 176.094 0.125 0.000 1.017 227 V CA -0.959 61.434 62.300 0.155 0.000 0.823 227 V CB 0.807 32.683 31.823 0.090 0.000 1.010 227 V HN 0.910 nan 8.190 nan 0.000 0.443 228 R N 3.985 124.472 120.500 -0.021 0.000 2.267 228 R HA 0.405 4.744 4.340 -0.001 0.000 0.319 228 R C 0.211 176.387 176.300 -0.207 0.000 1.067 228 R CA -0.229 55.672 56.100 -0.331 0.000 0.936 228 R CB 0.706 30.780 30.300 -0.377 0.000 1.006 228 R HN 0.760 nan 8.270 nan 0.000 0.452 229 L N 2.997 124.083 121.223 -0.228 0.000 2.470 229 L HA 0.363 4.702 4.340 -0.001 0.000 0.219 229 L C 1.106 177.892 176.870 -0.141 0.000 1.071 229 L CA 0.384 55.142 54.840 -0.137 0.000 0.850 229 L CB 0.612 42.615 42.059 -0.094 0.000 1.040 229 L HN 0.811 nan 8.230 nan 0.000 0.475 230 G N -0.652 108.030 108.800 -0.198 0.000 2.682 230 G HA2 0.683 4.642 3.960 -0.001 0.000 0.303 230 G HA3 0.683 4.642 3.960 -0.001 0.000 0.303 230 G C -1.772 173.028 174.900 -0.166 0.000 1.341 230 G CA -0.315 44.696 45.100 -0.148 0.000 0.784 230 G HN -0.139 nan 8.290 nan 0.000 0.497 231 I N -0.527 119.987 120.570 -0.094 0.000 2.908 231 I HA 0.525 4.695 4.170 -0.001 0.000 0.300 231 I C -0.840 175.275 176.117 -0.004 0.000 1.385 231 I CA -1.104 60.160 61.300 -0.061 0.000 1.004 231 I CB 2.662 40.626 38.000 -0.060 0.000 1.309 231 I HN 0.627 nan 8.210 nan 0.000 0.449 232 V N 1.801 121.734 119.914 0.032 0.000 2.962 232 V HA 1.016 5.136 4.120 -0.001 0.000 0.313 232 V C 0.346 176.456 176.094 0.027 0.000 1.099 232 V CA 0.450 62.776 62.300 0.044 0.000 0.971 232 V CB 1.016 32.892 31.823 0.087 0.000 1.028 232 V HN 1.222 nan 8.190 nan 0.000 0.430 233 G N 2.980 111.787 108.800 0.013 0.000 2.622 233 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.307 233 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.307 233 G C 0.516 175.418 174.900 0.004 0.000 1.226 233 G CA 0.816 45.920 45.100 0.005 0.000 0.997 233 G HN 1.076 nan 8.290 nan 0.000 0.551 234 K N 1.679 122.082 120.400 0.005 0.000 2.374 234 K HA 0.393 4.713 4.320 -0.001 0.000 0.196 234 K C 1.554 178.156 176.600 0.003 0.000 1.023 234 K CA 0.791 57.079 56.287 0.003 0.000 1.103 234 K CB 0.275 32.777 32.500 0.003 0.000 0.848 234 K HN 1.912 nan 8.250 nan 0.000 0.528 235 G N 1.429 110.233 108.800 0.007 0.000 2.160 235 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.244 235 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.244 235 G C 0.294 175.202 174.900 0.013 0.000 1.022 235 G CA -0.080 45.022 45.100 0.002 0.000 0.741 235 G HN 0.465 nan 8.290 nan 0.000 0.508 236 G N -1.254 107.560 108.800 0.024 0.000 2.532 236 G HA2 0.562 4.522 3.960 -0.001 0.000 0.291 236 G HA3 0.562 4.522 3.960 -0.001 0.000 0.291 236 G C 0.299 175.228 174.900 0.048 0.000 1.349 236 G CA -0.507 44.612 45.100 0.031 0.000 1.038 236 G HN 0.562 nan 8.290 nan 0.000 0.518 237 Q N -0.379 119.452 119.800 0.051 0.000 2.320 237 Q HA 0.298 4.638 4.340 -0.001 0.000 0.311 237 Q C 1.128 177.173 176.000 0.075 0.000 1.083 237 Q CA 1.222 57.063 55.803 0.063 0.000 1.001 237 Q CB 0.311 29.082 28.738 0.055 0.000 1.074 237 Q HN 1.212 nan 8.270 nan 0.000 0.379 238 G N 2.880 111.741 108.800 0.102 0.000 2.132 238 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.234 238 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.234 238 G C 0.202 175.230 174.900 0.214 0.000 0.989 238 G CA 0.218 45.407 45.100 0.148 0.000 0.676 238 G HN 0.731 nan 8.290 nan 0.000 0.522 239 E N -0.956 119.340 120.200 0.160 0.000 2.759 239 E HA 0.171 4.521 4.350 -0.001 0.000 0.220 239 E C 0.698 177.346 176.600 0.080 0.000 0.974 239 E CA -0.439 56.061 56.400 0.166 0.000 1.148 239 E CB 0.895 30.646 29.700 0.084 0.000 1.059 239 E HN 0.467 nan 8.360 nan 0.000 0.493 240 R N 1.115 121.624 120.500 0.015 0.000 2.460 240 R HA 0.558 4.897 4.340 -0.001 0.000 0.303 240 R C -0.416 175.689 176.300 -0.325 0.000 0.968 240 R CA -0.344 55.659 56.100 -0.163 0.000 0.889 240 R CB 1.782 32.011 30.300 -0.119 0.000 1.123 240 R HN -0.049 nan 8.270 nan 0.000 0.455 241 I N 3.297 123.574 120.570 -0.488 0.000 2.406 241 I HA 0.352 4.521 4.170 -0.001 0.000 0.290 241 I C -0.826 174.923 176.117 -0.612 0.000 0.999 241 I CA -0.754 60.238 61.300 -0.514 0.000 1.124 241 I CB 0.961 38.746 38.000 -0.359 0.000 1.289 241 I HN 0.456 nan 8.210 nan 0.000 0.441 242 Y N 2.875 122.940 120.300 -0.393 0.000 2.631 242 Y HA 0.501 5.050 4.550 -0.001 0.000 0.328 242 Y C 0.681 176.545 175.900 -0.061 0.000 1.118 242 Y CA -0.919 57.054 58.100 -0.211 0.000 1.206 242 Y CB 1.413 39.750 38.460 -0.205 0.000 1.337 242 Y HN 0.501 nan 8.280 nan 0.000 0.515 243 S N -0.819 115.010 115.700 0.215 0.000 2.616 243 S HA 0.205 4.674 4.470 -0.001 0.000 0.277 243 S C 0.653 175.405 174.600 0.254 0.000 1.234 243 S CA -0.114 58.194 58.200 0.180 0.000 1.028 243 S CB 0.795 64.053 63.200 0.096 0.000 0.988 243 S HN 0.761 nan 8.310 nan 0.000 0.522 244 T N 0.769 115.425 114.554 0.171 0.000 3.169 244 T HA 0.255 4.605 4.350 -0.001 0.000 0.250 244 T C 1.156 175.897 174.700 0.069 0.000 1.111 244 T CA 0.044 62.209 62.100 0.107 0.000 1.010 244 T CB -0.232 68.671 68.868 0.058 0.000 0.984 244 T HN 0.570 nan 8.240 nan 0.000 0.537 245 R N 0.363 120.892 120.500 0.049 0.000 2.397 245 R HA 0.472 4.812 4.340 -0.001 0.000 0.241 245 R C 1.322 177.591 176.300 -0.052 0.000 0.914 245 R CA 0.096 56.167 56.100 -0.048 0.000 1.071 245 R CB 0.302 30.552 30.300 -0.084 0.000 1.116 245 R HN 0.510 nan 8.270 nan 0.000 0.524 246 G N -0.268 108.591 108.800 0.099 0.000 3.099 246 G HA2 0.471 4.430 3.960 -0.001 0.000 0.151 246 G HA3 0.471 4.430 3.960 -0.001 0.000 0.151 246 G C -0.406 174.649 174.900 0.259 0.000 1.265 246 G CA -0.455 44.744 45.100 0.165 0.000 0.981 246 G HN 0.162 nan 8.290 nan 0.000 0.601 247 I N -2.476 118.206 120.570 0.186 0.000 2.957 247 I HA 0.831 5.000 4.170 -0.001 0.000 0.310 247 I C 0.167 176.328 176.117 0.074 0.000 1.063 247 I CA -1.364 60.006 61.300 0.118 0.000 1.033 247 I CB 2.044 40.087 38.000 0.070 0.000 1.230 247 I HN 0.607 nan 8.210 nan 0.000 0.447 248 A N 3.684 126.520 122.820 0.026 0.000 2.366 248 A HA 0.608 4.927 4.320 -0.001 0.000 0.249 248 A C 0.173 177.732 177.584 -0.041 0.000 1.084 248 A CA -0.610 51.452 52.037 0.042 0.000 0.794 248 A CB 0.237 19.233 19.000 -0.007 0.000 1.034 248 A HN 0.773 nan 8.150 nan 0.000 0.491 249 I N -1.756 118.757 120.570 -0.096 0.000 3.078 249 I HA 0.463 4.633 4.170 -0.001 0.000 0.318 249 I C 0.090 176.179 176.117 -0.048 0.000 1.016 249 I CA -0.644 60.560 61.300 -0.159 0.000 1.130 249 I CB 0.633 38.446 38.000 -0.313 0.000 1.397 249 I HN 0.469 nan 8.210 nan 0.000 0.570 250 T N 4.342 118.876 114.554 -0.032 0.000 2.829 250 T HA 0.250 4.600 4.350 -0.001 0.000 0.293 250 T C 0.044 174.759 174.700 0.024 0.000 0.970 250 T CA -0.313 61.788 62.100 0.002 0.000 1.168 250 T CB -0.019 68.854 68.868 0.008 0.000 0.911 250 T HN 0.197 nan 8.240 nan 0.000 0.535 251 L N 3.960 125.208 121.223 0.041 0.000 2.439 251 L HA 0.396 4.736 4.340 -0.001 0.000 0.269 251 L C 0.891 177.799 176.870 0.065 0.000 1.179 251 L CA 0.438 55.318 54.840 0.067 0.000 0.828 251 L CB 0.703 42.812 42.059 0.082 0.000 1.106 251 L HN 0.904 nan 8.230 nan 0.000 0.467 252 S N 0.614 116.355 115.700 0.067 0.000 2.667 252 S HA 0.832 5.301 4.470 -0.001 0.000 0.292 252 S C 0.227 174.846 174.600 0.032 0.000 1.126 252 S CA -0.162 58.073 58.200 0.058 0.000 0.881 252 S CB 1.687 64.926 63.200 0.066 0.000 1.132 252 S HN 0.598 nan 8.310 nan 0.000 0.492 253 A N -0.387 122.430 122.820 -0.005 0.000 2.063 253 A HA 0.373 4.693 4.320 -0.001 0.000 0.211 253 A C 0.481 177.859 177.584 -0.343 0.000 1.177 253 A CA 0.183 52.107 52.037 -0.188 0.000 0.759 253 A CB -0.425 18.393 19.000 -0.303 0.000 0.857 253 A HN 0.805 nan 8.150 nan 0.000 0.468 254 Y N -0.001 120.323 120.300 0.040 0.000 2.706 254 Y HA 0.390 4.940 4.550 -0.001 0.000 0.255 254 Y C 1.477 177.389 175.900 0.020 0.000 1.163 254 Y CA -0.795 57.322 58.100 0.029 0.000 1.174 254 Y CB 0.004 38.482 38.460 0.029 0.000 1.200 254 Y HN 0.255 nan 8.280 nan 0.000 0.544 255 G N 0.231 109.101 108.800 0.116 0.000 2.732 255 G HA2 0.375 4.334 3.960 -0.001 0.000 0.244 255 G HA3 0.375 4.334 3.960 -0.001 0.000 0.244 255 G C 0.559 175.493 174.900 0.056 0.000 1.226 255 G CA 0.354 45.502 45.100 0.081 0.000 0.860 255 G HN 0.398 nan 8.290 nan 0.000 0.583 256 G N -1.939 106.889 108.800 0.046 0.000 3.119 256 G HA2 0.788 4.748 3.960 -0.001 0.000 0.206 256 G HA3 0.788 4.748 3.960 -0.001 0.000 0.206 256 G C 0.315 175.229 174.900 0.023 0.000 1.313 256 G CA 0.107 45.224 45.100 0.029 0.000 1.010 256 G HN 2.083 nan 8.290 nan 0.000 0.578 257 G N -1.612 107.196 108.800 0.013 0.000 2.755 257 G HA2 0.047 4.007 3.960 -0.001 0.000 0.686 257 G HA3 0.047 4.007 3.960 -0.001 0.000 0.686 257 G C 0.618 175.498 174.900 -0.034 0.000 1.427 257 G CA 0.189 45.297 45.100 0.014 0.000 0.873 257 G HN 1.387 nan 8.290 nan 0.000 0.580 258 I N -0.009 120.504 120.570 -0.095 0.000 2.454 258 I HA 0.171 4.340 4.170 -0.001 0.000 0.254 258 I C 1.295 177.199 176.117 -0.356 0.000 1.156 258 I CA 0.900 62.043 61.300 -0.262 0.000 1.433 258 I CB -0.254 37.523 38.000 -0.373 0.000 1.082 258 I HN 0.387 nan 8.210 nan 0.000 0.432 259 F N 1.541 121.472 119.950 -0.031 0.000 2.732 259 F HA 0.556 5.083 4.527 -0.001 0.000 0.312 259 F C 0.961 176.731 175.800 -0.050 0.000 1.240 259 F CA -0.632 57.348 58.000 -0.034 0.000 1.211 259 F CB -0.819 38.169 39.000 -0.019 0.000 1.331 259 F HN -0.056 nan 8.300 nan 0.000 0.537 260 A N 0.770 123.606 122.820 0.028 0.000 2.520 260 A HA 0.205 4.525 4.320 -0.001 0.000 0.235 260 A C 1.476 179.022 177.584 -0.063 0.000 1.065 260 A CA 0.001 52.022 52.037 -0.026 0.000 0.764 260 A CB 0.108 19.058 19.000 -0.083 0.000 1.002 260 A HN 0.793 nan 8.150 nan 0.000 0.502 261 K N -0.980 119.408 120.400 -0.020 0.000 3.456 261 K HA -0.301 4.019 4.320 -0.001 0.000 0.313 261 K C 1.073 177.713 176.600 0.068 0.000 1.252 261 K CA 2.246 58.538 56.287 0.008 0.000 0.991 261 K CB -1.860 30.624 32.500 -0.027 0.000 1.259 261 K HN 1.149 nan 8.250 nan 0.000 0.420 262 T N -4.381 110.223 114.554 0.084 0.000 3.048 262 T HA 0.405 4.755 4.350 -0.001 0.000 0.254 262 T C 0.731 175.538 174.700 0.177 0.000 0.942 262 T CA 0.832 63.025 62.100 0.156 0.000 0.931 262 T CB 1.340 70.335 68.868 0.213 0.000 1.220 262 T HN 0.914 nan 8.240 nan 0.000 0.503 263 G N -0.154 108.718 108.800 0.120 0.000 2.612 263 G HA2 0.387 4.347 3.960 -0.001 0.000 0.686 263 G HA3 0.387 4.347 3.960 -0.001 0.000 0.686 263 G C -0.181 174.594 174.900 -0.209 0.000 1.274 263 G CA -0.416 44.666 45.100 -0.031 0.000 0.849 263 G HN 1.035 nan 8.290 nan 0.000 0.595 264 G N -0.924 107.465 108.800 -0.685 0.000 2.389 264 G HA2 0.766 4.726 3.960 -0.001 0.000 0.328 264 G HA3 0.766 4.726 3.960 -0.001 0.000 0.328 264 G C -1.190 173.164 174.900 -0.910 0.000 1.133 264 G CA -0.615 43.783 45.100 -1.170 0.000 0.891 264 G HN 0.819 nan 8.290 nan 0.000 0.485 265 Y N 0.055 120.192 120.300 -0.272 0.000 2.492 265 Y HA 0.382 4.932 4.550 -0.001 0.000 0.346 265 Y C -0.037 175.816 175.900 -0.079 0.000 0.997 265 Y CA -0.903 57.135 58.100 -0.102 0.000 1.025 265 Y CB 2.594 41.035 38.460 -0.032 0.000 1.263 265 Y HN 0.384 nan 8.280 nan 0.000 0.454 266 L N 4.470 125.742 121.223 0.081 0.000 2.295 266 L HA 0.515 4.855 4.340 -0.001 0.000 0.288 266 L C -1.290 175.623 176.870 0.072 0.000 1.079 266 L CA -0.539 54.330 54.840 0.049 0.000 0.830 266 L CB 0.078 42.148 42.059 0.018 0.000 1.200 266 L HN 0.465 nan 8.230 nan 0.000 0.438 267 V N 4.933 124.886 119.914 0.064 0.000 2.378 267 V HA 0.305 4.425 4.120 -0.001 0.000 0.288 267 V C 0.172 176.287 176.094 0.035 0.000 1.016 267 V CA -0.873 61.456 62.300 0.049 0.000 0.840 267 V CB 1.325 33.178 31.823 0.050 0.000 0.994 267 V HN 0.859 nan 8.190 nan 0.000 0.431 268 N N 4.164 122.879 118.700 0.025 0.000 2.716 268 N HA -0.232 4.508 4.740 -0.001 0.000 0.250 268 N C 1.245 176.767 175.510 0.020 0.000 1.033 268 N CA 1.639 54.700 53.050 0.019 0.000 0.727 268 N CB -0.997 37.500 38.487 0.017 0.000 0.950 268 N HN 1.516 nan 8.380 nan 0.000 0.541 269 G N -2.000 106.813 108.800 0.021 0.000 2.225 269 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.254 269 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.254 269 G C 0.016 174.932 174.900 0.027 0.000 0.988 269 G CA 0.932 46.044 45.100 0.020 0.000 0.625 269 G HN 0.600 nan 8.290 nan 0.000 0.527 270 K N 0.746 121.168 120.400 0.036 0.000 2.221 270 K HA 0.699 5.019 4.320 -0.001 0.000 0.243 270 K C 0.113 176.750 176.600 0.063 0.000 0.968 270 K CA -0.174 56.143 56.287 0.049 0.000 0.846 270 K CB 1.791 34.321 32.500 0.050 0.000 1.141 270 K HN 0.313 nan 8.250 nan 0.000 0.434 271 T N -0.749 113.858 114.554 0.088 0.000 2.859 271 T HA 0.716 5.066 4.350 -0.001 0.000 0.281 271 T C -0.411 174.405 174.700 0.192 0.000 1.005 271 T CA -0.962 61.204 62.100 0.110 0.000 1.025 271 T CB 0.890 69.841 68.868 0.139 0.000 0.977 271 T HN 0.854 nan 8.240 nan 0.000 0.458 272 R N 0.629 121.246 120.500 0.195 0.000 2.741 272 R HA 0.543 4.882 4.340 -0.001 0.000 0.276 272 R C -1.335 175.140 176.300 0.293 0.000 1.028 272 R CA -1.313 54.960 56.100 0.288 0.000 0.865 272 R CB 1.108 31.504 30.300 0.161 0.000 1.268 272 R HN 0.795 nan 8.270 nan 0.000 0.475 273 K N 1.154 121.758 120.400 0.340 0.000 2.177 273 K HA 0.509 4.829 4.320 -0.001 0.000 0.238 273 K C -0.513 176.235 176.600 0.247 0.000 1.015 273 K CA -0.982 55.497 56.287 0.320 0.000 0.922 273 K CB 1.023 33.726 32.500 0.339 0.000 1.127 273 K HN 0.397 nan 8.250 nan 0.000 0.469 274 L N 1.216 122.593 121.223 0.258 0.000 2.399 274 L HA 0.207 4.547 4.340 -0.001 0.000 0.266 274 L C 0.853 177.881 176.870 0.263 0.000 1.114 274 L CA -0.876 54.086 54.840 0.204 0.000 0.804 274 L CB 0.618 42.751 42.059 0.123 0.000 1.146 274 L HN 0.665 nan 8.230 nan 0.000 0.451 275 H N 3.089 122.204 119.070 0.075 0.000 2.551 275 H HA 0.115 4.671 4.556 -0.001 0.000 0.358 275 H C -1.949 173.338 175.328 -0.069 0.000 1.151 275 H CA -1.498 54.573 56.048 0.037 0.000 1.374 275 H CB 2.075 31.840 29.762 0.005 0.000 1.473 275 H HN 0.309 nan 8.280 nan 0.000 0.574 276 P HA -0.193 nan 4.420 nan 0.000 0.216 276 P C 1.500 178.600 177.300 -0.334 0.000 1.154 276 P CA 1.828 64.569 63.100 -0.598 0.000 0.865 276 P CB 0.103 31.439 31.700 -0.605 0.000 0.789 277 R N 0.378 120.802 120.500 -0.127 0.000 2.075 277 R HA -0.118 4.221 4.340 -0.001 0.000 0.232 277 R C 2.063 178.335 176.300 -0.047 0.000 1.126 277 R CA 1.569 57.694 56.100 0.042 0.000 0.963 277 R CB -0.722 29.739 30.300 0.269 0.000 0.858 277 R HN 0.170 nan 8.270 nan 0.000 0.435 278 E N -0.637 119.582 120.200 0.031 0.000 2.265 278 E HA -0.195 4.155 4.350 -0.001 0.000 0.196 278 E C 1.979 178.484 176.600 -0.159 0.000 0.996 278 E CA 1.132 57.502 56.400 -0.051 0.000 0.832 278 E CB -0.083 29.610 29.700 -0.010 0.000 0.756 278 E HN 0.413 nan 8.360 nan 0.000 0.491 279 C N 0.607 119.756 119.300 -0.251 0.000 2.476 279 C HA -0.017 4.443 4.460 -0.001 0.000 0.278 279 C C 2.930 177.499 174.990 -0.702 0.000 1.274 279 C CA 0.728 59.513 59.018 -0.388 0.000 1.713 279 C CB -0.856 26.653 27.740 -0.385 0.000 2.039 279 C HN 0.543 nan 8.230 nan 0.000 0.484 280 A N 0.806 123.031 122.820 -0.991 0.000 1.948 280 A HA -0.237 4.082 4.320 -0.001 0.000 0.220 280 A C 2.196 179.578 177.584 -0.337 0.000 1.177 280 A CA 1.680 53.126 52.037 -0.986 0.000 0.636 280 A CB -0.528 18.140 19.000 -0.552 0.000 0.815 280 A HN 0.699 nan 8.150 nan 0.000 0.449 281 R N -0.530 119.836 120.500 -0.223 0.000 2.092 281 R HA -0.075 4.265 4.340 -0.001 0.000 0.231 281 R C 1.944 178.191 176.300 -0.088 0.000 1.119 281 R CA 1.499 57.538 56.100 -0.102 0.000 0.970 281 R CB -0.604 29.650 30.300 -0.076 0.000 0.864 281 R HN 0.595 nan 8.270 nan 0.000 0.440 282 V N -1.734 118.106 119.914 -0.123 0.000 3.510 282 V HA 0.029 4.149 4.120 -0.001 0.000 0.270 282 V C 1.459 177.524 176.094 -0.048 0.000 1.201 282 V CA 1.126 63.374 62.300 -0.086 0.000 1.166 282 V CB -0.068 31.699 31.823 -0.094 0.000 0.825 282 V HN 0.168 nan 8.190 nan 0.000 0.484 283 M N 0.774 120.354 119.600 -0.032 0.000 2.371 283 M HA 0.409 4.888 4.480 -0.001 0.000 0.246 283 M C 1.588 177.950 176.300 0.102 0.000 1.103 283 M CA 0.838 56.186 55.300 0.081 0.000 1.010 283 M CB -0.037 32.670 32.600 0.178 0.000 1.457 283 M HN 0.705 nan 8.290 nan 0.000 0.486 284 G N 0.966 109.788 108.800 0.037 0.000 2.147 284 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.244 284 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.244 284 G C -0.398 174.479 174.900 -0.037 0.000 1.005 284 G CA -0.057 45.032 45.100 -0.017 0.000 0.713 284 G HN 0.429 nan 8.290 nan 0.000 0.515 285 Y N 1.083 121.321 120.300 -0.103 0.000 2.301 285 Y HA 0.497 5.046 4.550 -0.001 0.000 0.325 285 Y C -1.183 174.688 175.900 -0.047 0.000 1.203 285 Y CA -1.891 56.154 58.100 -0.092 0.000 1.255 285 Y CB 1.125 39.504 38.460 -0.135 0.000 1.232 285 Y HN 0.055 nan 8.280 nan 0.000 0.501 286 P HA 0.038 nan 4.420 nan 0.000 0.275 286 P C -0.321 177.062 177.300 0.138 0.000 1.227 286 P CA -0.219 62.945 63.100 0.106 0.000 0.781 286 P CB 1.198 32.953 31.700 0.090 0.000 0.906 287 D N 0.790 121.241 120.400 0.086 0.000 2.354 287 D HA -0.113 4.527 4.640 -0.001 0.000 0.216 287 D C 1.622 177.976 176.300 0.089 0.000 0.970 287 D CA 1.349 55.396 54.000 0.079 0.000 0.905 287 D CB -0.162 40.665 40.800 0.045 0.000 0.903 287 D HN 0.437 nan 8.370 nan 0.000 0.508 288 S N -1.101 114.656 115.700 0.096 0.000 2.558 288 S HA -0.080 4.390 4.470 -0.001 0.000 0.217 288 S C 0.723 175.368 174.600 0.076 0.000 0.975 288 S CA -0.546 57.693 58.200 0.065 0.000 0.912 288 S CB -0.375 62.847 63.200 0.038 0.000 0.776 288 S HN 0.188 nan 8.310 nan 0.000 0.526 289 Y N 3.891 124.210 120.300 0.031 0.000 2.587 289 Y HA 0.297 4.847 4.550 -0.001 0.000 0.344 289 Y C 0.164 176.074 175.900 0.016 0.000 1.061 289 Y CA -0.604 57.514 58.100 0.029 0.000 1.370 289 Y CB 0.199 38.746 38.460 0.145 0.000 1.163 289 Y HN 0.085 nan 8.280 nan 0.000 0.527 290 K N 5.955 126.199 120.400 -0.259 0.000 2.416 290 K HA 0.259 4.578 4.320 -0.001 0.000 0.283 290 K C -0.214 176.335 176.600 -0.084 0.000 1.037 290 K CA -0.381 55.814 56.287 -0.153 0.000 0.995 290 K CB 0.488 32.856 32.500 -0.221 0.000 0.938 290 K HN 0.539 nan 8.250 nan 0.000 0.475 291 V N 0.525 120.480 119.914 0.067 0.000 3.134 291 V HA 0.212 4.332 4.120 -0.001 0.000 0.313 291 V C 0.350 176.473 176.094 0.048 0.000 1.069 291 V CA -0.819 61.556 62.300 0.123 0.000 1.048 291 V CB 1.349 33.273 31.823 0.168 0.000 1.119 291 V HN 0.731 nan 8.190 nan 0.000 0.461 292 H N 3.766 122.821 119.070 -0.025 0.000 2.848 292 H HA 0.251 4.806 4.556 -0.001 0.000 0.341 292 H C -1.537 173.770 175.328 -0.035 0.000 1.060 292 H CA -0.803 55.226 56.048 -0.031 0.000 1.444 292 H CB 1.927 31.662 29.762 -0.045 0.000 1.446 292 H HN 0.626 nan 8.280 nan 0.000 0.583 293 P HA -0.135 nan 4.420 nan 0.000 0.219 293 P C 0.522 177.880 177.300 0.098 0.000 1.146 293 P CA 0.717 63.812 63.100 -0.008 0.000 0.808 293 P CB 0.312 31.959 31.700 -0.088 0.000 0.779 294 S N -0.292 115.571 115.700 0.271 0.000 2.411 294 S HA 0.196 4.665 4.470 -0.001 0.000 0.304 294 S C 1.206 175.829 174.600 0.038 0.000 1.098 294 S CA -0.370 57.898 58.200 0.113 0.000 1.068 294 S CB -0.342 62.874 63.200 0.026 0.000 1.032 294 S HN 0.002 nan 8.310 nan 0.000 0.511 295 T N 4.102 118.674 114.554 0.030 0.000 2.649 295 T HA -0.189 4.161 4.350 -0.001 0.000 0.268 295 T C 2.100 176.847 174.700 0.078 0.000 1.036 295 T CA 2.155 64.262 62.100 0.011 0.000 1.157 295 T CB -0.612 68.308 68.868 0.086 0.000 0.861 295 T HN 0.713 nan 8.240 nan 0.000 0.445 296 S N 0.321 116.078 115.700 0.094 0.000 2.359 296 S HA -0.198 4.272 4.470 -0.001 0.000 0.223 296 S C 2.180 176.786 174.600 0.009 0.000 1.039 296 S CA 1.303 59.563 58.200 0.100 0.000 1.042 296 S CB -0.368 62.835 63.200 0.006 0.000 0.915 296 S HN 0.385 nan 8.310 nan 0.000 0.439 297 Q N 0.633 120.343 119.800 -0.150 0.000 2.170 297 Q HA 0.038 4.378 4.340 -0.001 0.000 0.203 297 Q C 2.512 178.390 176.000 -0.203 0.000 0.976 297 Q CA 1.358 56.999 55.803 -0.269 0.000 0.858 297 Q CB -0.916 27.475 28.738 -0.579 0.000 0.907 297 Q HN 0.681 nan 8.270 nan 0.000 0.433 298 A N -0.017 122.707 122.820 -0.160 0.000 1.902 298 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 298 A C 1.854 179.373 177.584 -0.109 0.000 1.181 298 A CA 1.258 53.193 52.037 -0.169 0.000 0.623 298 A CB -0.792 18.124 19.000 -0.141 0.000 0.818 298 A HN 0.314 nan 8.150 nan 0.000 0.443 299 Y N 0.001 120.296 120.300 -0.009 0.000 2.145 299 Y HA -0.191 4.358 4.550 -0.001 0.000 0.286 299 Y C 2.462 178.352 175.900 -0.017 0.000 1.145 299 Y CA 1.938 60.059 58.100 0.035 0.000 1.148 299 Y CB -0.246 38.218 38.460 0.006 0.000 0.981 299 Y HN 0.303 nan 8.280 nan 0.000 0.507 300 K N 0.422 120.859 120.400 0.062 0.000 2.063 300 K HA -0.269 4.050 4.320 -0.001 0.000 0.208 300 K C 1.896 178.436 176.600 -0.100 0.000 1.048 300 K CA 1.954 58.189 56.287 -0.086 0.000 0.928 300 K CB -0.175 32.218 32.500 -0.179 0.000 0.713 300 K HN 0.443 nan 8.250 nan 0.000 0.442 301 Q N -0.603 119.108 119.800 -0.148 0.000 2.084 301 Q HA -0.148 4.192 4.340 -0.001 0.000 0.202 301 Q C 2.030 177.890 176.000 -0.233 0.000 0.978 301 Q CA 1.751 57.423 55.803 -0.217 0.000 0.844 301 Q CB -0.146 28.391 28.738 -0.335 0.000 0.898 301 Q HN 0.251 nan 8.270 nan 0.000 0.426 302 F N 0.007 119.909 119.950 -0.079 0.000 2.146 302 F HA -0.042 4.485 4.527 -0.001 0.000 0.298 302 F C 2.349 178.130 175.800 -0.031 0.000 1.096 302 F CA 1.283 59.226 58.000 -0.095 0.000 1.275 302 F CB -0.921 37.998 39.000 -0.135 0.000 1.008 302 F HN 0.123 nan 8.300 nan 0.000 0.480 303 G N -0.939 107.953 108.800 0.153 0.000 2.498 303 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.219 303 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.219 303 G C 1.522 176.458 174.900 0.059 0.000 1.119 303 G CA 0.855 46.011 45.100 0.094 0.000 0.766 303 G HN 0.247 nan 8.290 nan 0.000 0.552 304 N N -0.570 118.155 118.700 0.041 0.000 2.356 304 N HA 0.121 4.860 4.740 -0.001 0.000 0.178 304 N C 1.325 176.873 175.510 0.063 0.000 1.075 304 N CA 0.031 53.106 53.050 0.042 0.000 0.889 304 N CB 0.329 38.835 38.487 0.031 0.000 0.999 304 N HN 0.202 nan 8.380 nan 0.000 0.464 305 S N -0.637 115.118 115.700 0.090 0.000 2.625 305 S HA 0.433 4.903 4.470 -0.001 0.000 0.262 305 S C 0.043 174.703 174.600 0.100 0.000 1.223 305 S CA -0.556 57.720 58.200 0.128 0.000 0.993 305 S CB 0.389 63.713 63.200 0.207 0.000 1.051 305 S HN 0.005 nan 8.310 nan 0.000 0.562 306 V N -0.143 119.826 119.914 0.092 0.000 2.919 306 V HA 0.715 4.835 4.120 -0.001 0.000 0.316 306 V C -0.377 175.730 176.094 0.023 0.000 1.077 306 V CA -0.999 61.303 62.300 0.003 0.000 0.977 306 V CB 1.253 32.979 31.823 -0.161 0.000 1.039 306 V HN 0.545 nan 8.190 nan 0.000 0.441 307 V N 3.571 123.485 119.914 0.001 0.000 2.614 307 V HA 0.172 4.291 4.120 -0.001 0.000 0.291 307 V C 1.349 177.367 176.094 -0.128 0.000 1.049 307 V CA -0.192 62.096 62.300 -0.020 0.000 1.038 307 V CB 1.021 32.850 31.823 0.010 0.000 0.980 307 V HN 0.792 nan 8.190 nan 0.000 0.481 308 I N 3.556 124.003 120.570 -0.205 0.000 2.233 308 I HA -0.095 4.074 4.170 -0.001 0.000 0.243 308 I C 2.059 178.048 176.117 -0.215 0.000 1.093 308 I CA 1.270 62.403 61.300 -0.278 0.000 1.380 308 I CB -1.350 36.426 38.000 -0.373 0.000 1.067 308 I HN 0.647 nan 8.210 nan 0.000 0.413 309 N N 1.245 119.844 118.700 -0.167 0.000 2.061 309 N HA -0.158 4.581 4.740 -0.001 0.000 0.193 309 N C 1.964 177.378 175.510 -0.160 0.000 1.030 309 N CA 1.228 54.170 53.050 -0.180 0.000 0.856 309 N CB -0.825 37.647 38.487 -0.025 0.000 1.023 309 N HN 0.167 nan 8.380 nan 0.000 0.424 310 V N 0.448 120.318 119.914 -0.073 0.000 2.427 310 V HA -0.128 3.992 4.120 -0.001 0.000 0.248 310 V C 2.085 178.081 176.094 -0.163 0.000 1.051 310 V CA 1.034 63.250 62.300 -0.139 0.000 1.048 310 V CB -0.480 31.166 31.823 -0.294 0.000 0.666 310 V HN 0.199 nan 8.190 nan 0.000 0.456 311 L N -0.326 120.808 121.223 -0.148 0.000 2.131 311 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 311 L C 2.478 179.335 176.870 -0.021 0.000 1.092 311 L CA 1.705 56.502 54.840 -0.072 0.000 0.759 311 L CB -0.970 40.952 42.059 -0.229 0.000 0.903 311 L HN 0.406 nan 8.230 nan 0.000 0.435 312 Q N -1.845 117.875 119.800 -0.133 0.000 1.990 312 Q HA -0.219 4.120 4.340 -0.001 0.000 0.200 312 Q C 2.270 178.226 176.000 -0.073 0.000 0.980 312 Q CA 1.903 57.615 55.803 -0.152 0.000 0.832 312 Q CB -0.409 28.140 28.738 -0.315 0.000 0.897 312 Q HN 0.399 nan 8.270 nan 0.000 0.427 313 Y N 0.978 121.271 120.300 -0.011 0.000 2.069 313 Y HA -0.267 4.283 4.550 -0.001 0.000 0.278 313 Y C 2.203 178.116 175.900 0.022 0.000 1.175 313 Y CA 1.227 59.325 58.100 -0.004 0.000 1.134 313 Y CB -0.634 37.819 38.460 -0.011 0.000 0.965 313 Y HN 0.120 nan 8.280 nan 0.000 0.498 314 I N -0.366 120.283 120.570 0.132 0.000 2.264 314 I HA -0.333 3.837 4.170 -0.001 0.000 0.248 314 I C 2.577 178.737 176.117 0.073 0.000 1.111 314 I CA 1.113 62.461 61.300 0.081 0.000 1.382 314 I CB -0.737 37.284 38.000 0.036 0.000 1.060 314 I HN 0.234 nan 8.210 nan 0.000 0.418 315 A N 0.375 123.258 122.820 0.105 0.000 1.902 315 A HA -0.278 4.042 4.320 -0.001 0.000 0.217 315 A C 2.300 179.951 177.584 0.113 0.000 1.181 315 A CA 1.517 53.611 52.037 0.096 0.000 0.623 315 A CB -1.030 18.040 19.000 0.116 0.000 0.818 315 A HN 0.479 nan 8.150 nan 0.000 0.443 316 Y N 1.371 121.685 120.300 0.024 0.000 2.097 316 Y HA -0.274 4.276 4.550 -0.001 0.000 0.282 316 Y C 2.247 178.162 175.900 0.026 0.000 1.152 316 Y CA 2.338 60.454 58.100 0.026 0.000 1.136 316 Y CB -0.275 38.207 38.460 0.037 0.000 0.975 316 Y HN 0.360 nan 8.280 nan 0.000 0.498 317 N N 0.410 119.257 118.700 0.245 0.000 2.205 317 N HA -0.208 4.532 4.740 -0.001 0.000 0.186 317 N C 1.859 177.444 175.510 0.125 0.000 1.015 317 N CA 1.794 54.902 53.050 0.096 0.000 0.862 317 N CB -0.443 37.989 38.487 -0.092 0.000 0.986 317 N HN 0.462 nan 8.380 nan 0.000 0.429 318 I N 0.098 120.784 120.570 0.193 0.000 2.163 318 I HA -0.167 4.002 4.170 -0.001 0.000 0.240 318 I C 2.398 178.600 176.117 0.143 0.000 1.081 318 I CA 1.348 62.796 61.300 0.247 0.000 1.353 318 I CB -0.759 37.277 38.000 0.059 0.000 1.054 318 I HN 0.170 nan 8.210 nan 0.000 0.407 319 G N 0.228 109.042 108.800 0.024 0.000 2.440 319 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.218 319 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.218 319 G C 1.745 176.604 174.900 -0.068 0.000 1.154 319 G CA 1.045 46.123 45.100 -0.038 0.000 0.767 319 G HN 0.382 nan 8.290 nan 0.000 0.552 320 S N 0.991 116.617 115.700 -0.124 0.000 2.365 320 S HA -0.146 4.324 4.470 -0.001 0.000 0.225 320 S C 2.666 177.247 174.600 -0.032 0.000 1.039 320 S CA 1.537 59.675 58.200 -0.103 0.000 1.033 320 S CB -0.342 62.800 63.200 -0.097 0.000 0.887 320 S HN 0.368 nan 8.310 nan 0.000 0.447 321 S N 1.437 117.127 115.700 -0.015 0.000 2.402 321 S HA 0.112 4.581 4.470 -0.001 0.000 0.229 321 S C 1.671 176.257 174.600 -0.023 0.000 1.021 321 S CA 0.744 58.921 58.200 -0.038 0.000 0.974 321 S CB -0.314 62.846 63.200 -0.068 0.000 0.800 321 S HN 0.388 nan 8.310 nan 0.000 0.484 322 L N 1.127 122.359 121.223 0.014 0.000 2.341 322 L HA 0.090 4.429 4.340 -0.001 0.000 0.214 322 L C 1.417 178.297 176.870 0.018 0.000 1.115 322 L CA 0.525 55.378 54.840 0.021 0.000 0.820 322 L CB -0.390 41.712 42.059 0.071 0.000 0.944 322 L HN 0.197 nan 8.230 nan 0.000 0.452 323 N N -0.194 118.522 118.700 0.025 0.000 2.336 323 N HA -0.012 4.728 4.740 -0.001 0.000 0.189 323 N C -0.002 175.546 175.510 0.064 0.000 1.113 323 N CA 0.256 53.318 53.050 0.021 0.000 0.858 323 N CB 0.234 38.719 38.487 -0.003 0.000 0.970 323 N HN 0.093 nan 8.380 nan 0.000 0.471 324 F N 2.984 122.885 119.950 -0.082 0.000 2.406 324 F HA 0.209 4.736 4.527 -0.000 0.000 0.358 324 F C 0.068 175.810 175.800 -0.096 0.000 1.161 324 F CA -0.812 57.138 58.000 -0.083 0.000 1.185 324 F CB 0.079 39.032 39.000 -0.078 0.000 1.421 324 F HN -0.141 nan 8.300 nan 0.000 0.576 325 K N 6.585 126.773 120.400 -0.354 0.000 2.920 325 K HA 0.378 4.697 4.320 -0.001 0.000 0.175 325 K C -2.842 173.468 176.600 -0.484 0.000 1.099 325 K CA -1.333 54.741 56.287 -0.356 0.000 0.939 325 K CB 0.337 32.706 32.500 -0.218 0.000 1.148 325 K HN 0.278 nan 8.250 nan 0.000 0.613 326 P HA 0.101 nan 4.420 nan 0.000 0.274 326 P C -0.529 176.551 177.300 -0.366 0.000 1.256 326 P CA -0.228 62.572 63.100 -0.500 0.000 0.795 326 P CB 0.560 31.939 31.700 -0.534 0.000 1.038 327 Y N 0.000 120.215 120.300 -0.142 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.045 58.100 -0.092 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