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 3qat_1_B DATA FIRST_RESID 2 DATA SEQUENCE GAAFTFPGQG SQLIGMGKVL TEQFVAARMV FEEVDDALSE KLSDIIFEGP DATA SEQUENCE ADVLTLTANA QPALMAVSMA VIRVMEQLGL NVEKKVKFVA GHSLGEYSAL DATA SEQUENCE CAAGTFSLTD TARLLRIRGN AMQAAVAVGE GSMAALIGLD EKDVEEICEI DATA SEQUENCE VAEEGLCQIA NDNGGGQIVI SGEAKAVETA VEVASQKGAK RAVLLPVSAP DATA SEQUENCE FHSALMQPAA NAMKNALLTV NKTAPIVPLI ANVSVIPESD PERIVSLLVQ DATA SEQUENCE QVTGRVRWRE TIEWISANGV NTLFEIGSGK VLTGLARRIN KDIKALTVGT DATA SEQUENCE AEEIEAALRV LGV 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.938 174.900 0.064 0.000 0.946 2 G CA 0.000 45.106 45.100 0.011 0.000 0.502 3 A N -0.372 122.500 122.820 0.088 0.000 2.374 3 A HA 1.057 5.377 4.320 -0.000 0.000 0.317 3 A C 0.055 177.765 177.584 0.211 0.000 1.094 3 A CA 0.027 52.199 52.037 0.226 0.000 0.765 3 A CB 1.742 20.993 19.000 0.419 0.000 1.268 3 A HN 2.399 nan 8.150 nan 0.000 0.438 4 A N 0.907 123.937 122.820 0.349 0.000 2.401 4 A HA 0.807 5.127 4.320 -0.000 0.000 0.310 4 A C -1.446 176.521 177.584 0.639 0.000 1.075 4 A CA -0.400 51.873 52.037 0.394 0.000 0.746 4 A CB 0.755 19.988 19.000 0.388 0.000 1.277 4 A HN 0.655 nan 8.150 nan 0.000 0.425 5 F N 1.484 121.587 119.950 0.255 0.000 2.415 5 F HA 0.591 5.118 4.527 0.000 0.000 0.348 5 F C 0.979 176.869 175.800 0.149 0.000 1.119 5 F CA -0.657 57.428 58.000 0.143 0.000 1.069 5 F CB 2.012 41.070 39.000 0.097 0.000 1.124 5 F HN 0.613 nan 8.300 nan 0.000 0.472 6 T N 0.512 115.143 114.554 0.130 0.000 2.856 6 T HA 0.773 5.123 4.350 -0.000 0.000 0.283 6 T C -1.007 173.625 174.700 -0.114 0.000 1.008 6 T CA -0.631 61.628 62.100 0.265 0.000 0.997 6 T CB 1.372 70.518 68.868 0.464 0.000 0.992 6 T HN 0.140 nan 8.240 nan 0.000 0.454 7 F N 2.931 123.013 119.950 0.219 0.000 2.493 7 F HA 0.534 5.061 4.527 0.000 0.000 0.329 7 F C -2.201 173.613 175.800 0.024 0.000 1.126 7 F CA -2.431 55.635 58.000 0.110 0.000 0.937 7 F CB 2.212 41.288 39.000 0.128 0.000 1.146 7 F HN 0.404 nan 8.300 nan 0.000 0.442 8 P HA 0.348 nan 4.420 nan 0.000 0.274 8 P C -0.231 177.066 177.300 -0.005 0.000 1.246 8 P CA -0.099 62.985 63.100 -0.026 0.000 0.795 8 P CB 1.418 33.089 31.700 -0.049 0.000 1.006 9 G N -0.252 108.487 108.800 -0.102 0.000 3.209 9 G HA2 0.374 4.334 3.960 -0.000 0.000 0.236 9 G HA3 0.374 4.334 3.960 -0.000 0.000 0.236 9 G C -0.749 174.083 174.900 -0.113 0.000 1.329 9 G CA -0.510 44.552 45.100 -0.063 0.000 1.015 9 G HN 0.480 nan 8.290 nan 0.000 0.571 10 Q N -0.499 119.229 119.800 -0.120 0.000 2.283 10 Q HA 0.392 4.732 4.340 -0.000 0.000 0.301 10 Q C 1.165 177.080 176.000 -0.141 0.000 1.063 10 Q CA 2.193 57.913 55.803 -0.138 0.000 0.952 10 Q CB 0.370 28.977 28.738 -0.219 0.000 1.166 10 Q HN 1.736 nan 8.270 nan 0.000 0.381 11 G N 2.114 110.855 108.800 -0.097 0.000 2.218 11 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 11 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 11 G C 0.814 175.670 174.900 -0.073 0.000 0.994 11 G CA 0.267 45.316 45.100 -0.085 0.000 0.637 11 G HN 0.582 nan 8.290 nan 0.000 0.505 12 S N 1.337 116.993 115.700 -0.074 0.000 2.575 12 S HA 0.153 4.623 4.470 -0.000 0.000 0.215 12 S C 1.149 175.740 174.600 -0.015 0.000 0.966 12 S CA 0.684 58.855 58.200 -0.049 0.000 0.911 12 S CB 0.151 63.316 63.200 -0.058 0.000 0.780 12 S HN 0.863 nan 8.310 nan 0.000 0.514 13 Q N 1.729 121.523 119.800 -0.010 0.000 2.373 13 Q HA 0.434 4.774 4.340 -0.000 0.000 0.255 13 Q C -0.836 175.174 176.000 0.018 0.000 0.980 13 Q CA 0.206 56.017 55.803 0.014 0.000 0.882 13 Q CB 0.641 29.386 28.738 0.012 0.000 1.249 13 Q HN 0.298 nan 8.270 nan 0.000 0.438 14 L N 2.481 123.725 121.223 0.035 0.000 2.482 14 L HA 0.461 4.801 4.340 -0.000 0.000 0.263 14 L C -0.122 176.779 176.870 0.050 0.000 0.957 14 L CA -0.891 53.970 54.840 0.034 0.000 0.836 14 L CB 2.086 44.164 42.059 0.032 0.000 1.324 14 L HN 0.629 nan 8.230 nan 0.000 0.406 15 I N 2.595 123.191 120.570 0.043 0.000 2.752 15 I HA 0.077 4.247 4.170 -0.000 0.000 0.289 15 I C 1.386 177.545 176.117 0.070 0.000 1.197 15 I CA 1.552 62.886 61.300 0.057 0.000 1.432 15 I CB 0.463 38.488 38.000 0.041 0.000 1.359 15 I HN 0.997 nan 8.210 nan 0.000 0.571 16 G N 5.260 114.131 108.800 0.118 0.000 2.195 16 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.246 16 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.246 16 G C 0.369 175.329 174.900 0.101 0.000 0.984 16 G CA 0.121 45.281 45.100 0.099 0.000 0.633 16 G HN 0.717 nan 8.290 nan 0.000 0.525 17 M N -0.588 119.095 119.600 0.138 0.000 2.251 17 M HA 0.452 4.932 4.480 -0.000 0.000 0.343 17 M C 1.538 177.970 176.300 0.219 0.000 1.245 17 M CA 1.380 56.769 55.300 0.148 0.000 1.061 17 M CB 0.696 33.384 32.600 0.146 0.000 1.723 17 M HN 1.691 nan 8.290 nan 0.000 0.449 18 G N 2.422 111.325 108.800 0.172 0.000 2.245 18 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.264 18 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.264 18 G C 0.755 175.589 174.900 -0.111 0.000 0.985 18 G CA 0.743 45.962 45.100 0.197 0.000 0.625 18 G HN 0.871 nan 8.290 nan 0.000 0.536 19 K N 1.013 121.202 120.400 -0.351 0.000 2.026 19 K HA 0.180 4.500 4.320 -0.000 0.000 0.208 19 K C 2.571 178.913 176.600 -0.430 0.000 1.048 19 K CA 2.169 57.936 56.287 -0.866 0.000 0.929 19 K CB -0.678 31.292 32.500 -0.883 0.000 0.713 19 K HN 0.471 nan 8.250 nan 0.000 0.439 20 V N 1.032 120.813 119.914 -0.221 0.000 2.332 20 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 20 V C 2.315 178.382 176.094 -0.044 0.000 1.055 20 V CA 1.714 63.941 62.300 -0.121 0.000 1.038 20 V CB -0.514 31.271 31.823 -0.063 0.000 0.651 20 V HN 0.294 nan 8.190 nan 0.000 0.450 21 L N 0.830 122.076 121.223 0.039 0.000 2.079 21 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 21 L C 2.788 179.778 176.870 0.198 0.000 1.081 21 L CA 2.709 57.669 54.840 0.200 0.000 0.752 21 L CB -0.866 41.339 42.059 0.243 0.000 0.896 21 L HN 0.644 nan 8.230 nan 0.000 0.433 22 T N -4.349 110.248 114.554 0.072 0.000 2.915 22 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 22 T C 1.624 176.324 174.700 0.001 0.000 1.071 22 T CA 1.339 63.483 62.100 0.075 0.000 1.132 22 T CB -0.440 68.422 68.868 -0.010 0.000 0.878 22 T HN 0.471 nan 8.240 nan 0.000 0.479 23 E N 1.010 121.161 120.200 -0.081 0.000 2.152 23 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 23 E C 2.471 178.996 176.600 -0.125 0.000 0.983 23 E CA 0.928 57.267 56.400 -0.102 0.000 0.818 23 E CB -0.073 29.549 29.700 -0.130 0.000 0.758 23 E HN 0.669 nan 8.360 nan 0.000 0.467 24 Q N -0.748 118.953 119.800 -0.165 0.000 2.302 24 Q HA 0.083 4.423 4.340 -0.000 0.000 0.202 24 Q C -0.362 175.238 176.000 -0.668 0.000 0.936 24 Q CA 0.499 56.029 55.803 -0.455 0.000 0.886 24 Q CB 0.519 28.909 28.738 -0.579 0.000 0.986 24 Q HN 0.090 nan 8.270 nan 0.000 0.487 25 F N -1.234 118.730 119.950 0.023 0.000 2.562 25 F HA 0.185 4.712 4.527 -0.000 0.000 0.319 25 F C 0.486 176.318 175.800 0.053 0.000 1.154 25 F CA -0.809 57.214 58.000 0.038 0.000 0.931 25 F CB 1.358 40.386 39.000 0.047 0.000 1.198 25 F HN -0.339 nan 8.300 nan 0.000 0.444 26 V N 3.225 123.265 119.914 0.209 0.000 2.469 26 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 26 V C 2.026 178.223 176.094 0.171 0.000 1.064 26 V CA 2.618 65.012 62.300 0.156 0.000 1.066 26 V CB -0.223 31.664 31.823 0.107 0.000 0.667 26 V HN 0.943 nan 8.190 nan 0.000 0.461 27 A N -0.443 122.489 122.820 0.188 0.000 1.933 27 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 27 A C 2.381 180.048 177.584 0.139 0.000 1.175 27 A CA 2.076 54.189 52.037 0.125 0.000 0.628 27 A CB -0.774 18.268 19.000 0.070 0.000 0.814 27 A HN 0.764 nan 8.150 nan 0.000 0.444 28 A N -0.571 122.375 122.820 0.210 0.000 1.897 28 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 28 A C 2.213 180.020 177.584 0.372 0.000 1.181 28 A CA 1.441 53.639 52.037 0.268 0.000 0.620 28 A CB -0.471 18.729 19.000 0.333 0.000 0.821 28 A HN 0.504 nan 8.150 nan 0.000 0.443 29 R N -0.813 119.875 120.500 0.313 0.000 2.096 29 R HA -0.143 4.197 4.340 -0.000 0.000 0.240 29 R C 2.180 178.648 176.300 0.280 0.000 1.139 29 R CA 2.122 58.404 56.100 0.303 0.000 0.952 29 R CB -0.327 30.083 30.300 0.184 0.000 0.854 29 R HN 0.565 nan 8.270 nan 0.000 0.436 30 M N -0.454 119.259 119.600 0.188 0.000 2.229 30 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 30 M C 2.137 178.498 176.300 0.101 0.000 1.063 30 M CA 1.056 56.433 55.300 0.129 0.000 1.114 30 M CB 0.068 32.723 32.600 0.090 0.000 1.387 30 M HN 0.057 nan 8.290 nan 0.000 0.420 31 V N 0.031 119.992 119.914 0.078 0.000 2.295 31 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 31 V C 2.026 178.058 176.094 -0.103 0.000 1.049 31 V CA 1.998 64.261 62.300 -0.062 0.000 1.024 31 V CB -0.696 31.015 31.823 -0.185 0.000 0.648 31 V HN 0.296 nan 8.190 nan 0.000 0.447 32 F N 0.514 120.511 119.950 0.079 0.000 2.186 32 F HA -0.122 4.405 4.527 0.000 0.000 0.299 32 F C 2.421 178.240 175.800 0.031 0.000 1.090 32 F CA 1.598 59.630 58.000 0.053 0.000 1.307 32 F CB -0.499 38.567 39.000 0.110 0.000 1.019 32 F HN 0.206 nan 8.300 nan 0.000 0.489 33 E N 0.020 120.353 120.200 0.221 0.000 2.077 33 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 33 E C 2.085 178.729 176.600 0.074 0.000 0.989 33 E CA 1.438 57.916 56.400 0.131 0.000 0.800 33 E CB -0.284 29.486 29.700 0.116 0.000 0.746 33 E HN 0.507 nan 8.360 nan 0.000 0.452 34 E N 0.698 120.929 120.200 0.052 0.000 2.072 34 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 34 E C 2.125 178.728 176.600 0.005 0.000 0.985 34 E CA 0.927 57.340 56.400 0.022 0.000 0.801 34 E CB 0.195 29.901 29.700 0.011 0.000 0.750 34 E HN 0.026 nan 8.360 nan 0.000 0.452 35 V N 1.820 121.727 119.914 -0.011 0.000 2.287 35 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 35 V C 1.845 177.934 176.094 -0.007 0.000 1.053 35 V CA 2.158 64.442 62.300 -0.027 0.000 1.027 35 V CB -0.581 31.202 31.823 -0.066 0.000 0.646 35 V HN 0.308 nan 8.190 nan 0.000 0.447 36 D N -0.111 120.299 120.400 0.017 0.000 2.116 36 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 36 D C 1.941 178.245 176.300 0.006 0.000 0.998 36 D CA 1.914 55.921 54.000 0.012 0.000 0.836 36 D CB -0.391 40.425 40.800 0.027 0.000 0.951 36 D HN 0.606 nan 8.370 nan 0.000 0.449 37 D N -0.131 120.277 120.400 0.013 0.000 2.117 37 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 37 D C 1.914 178.214 176.300 -0.001 0.000 0.987 37 D CA 1.690 55.695 54.000 0.008 0.000 0.829 37 D CB -0.048 40.761 40.800 0.014 0.000 0.961 37 D HN 0.114 nan 8.370 nan 0.000 0.460 38 A N -0.108 122.709 122.820 -0.006 0.000 1.972 38 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 38 A C 2.150 179.721 177.584 -0.021 0.000 1.169 38 A CA 0.985 53.013 52.037 -0.015 0.000 0.635 38 A CB -0.564 18.423 19.000 -0.021 0.000 0.810 38 A HN 0.410 nan 8.150 nan 0.000 0.446 39 L N -0.944 120.266 121.223 -0.021 0.000 2.607 39 L HA 0.092 4.432 4.340 -0.000 0.000 0.228 39 L C 0.511 177.370 176.870 -0.019 0.000 1.123 39 L CA 0.300 55.125 54.840 -0.025 0.000 0.890 39 L CB -0.060 41.981 42.059 -0.029 0.000 1.103 39 L HN 0.282 nan 8.230 nan 0.000 0.468 40 S N 0.955 116.647 115.700 -0.012 0.000 3.614 40 S HA -0.227 4.243 4.470 -0.000 0.000 0.360 40 S C 0.113 174.707 174.600 -0.009 0.000 1.023 40 S CA 1.017 59.212 58.200 -0.009 0.000 1.114 40 S CB -1.225 61.970 63.200 -0.009 0.000 0.907 40 S HN 0.738 nan 8.310 nan 0.000 0.470 41 E N -0.186 120.008 120.200 -0.010 0.000 2.352 41 E HA 0.290 4.640 4.350 -0.000 0.000 0.280 41 E C -0.918 175.673 176.600 -0.014 0.000 0.930 41 E CA -0.993 55.399 56.400 -0.014 0.000 0.765 41 E CB 0.753 30.442 29.700 -0.019 0.000 1.219 41 E HN -0.056 nan 8.360 nan 0.000 0.434 42 K N 4.356 124.746 120.400 -0.017 0.000 2.737 42 K HA 0.070 4.390 4.320 -0.000 0.000 0.251 42 K C 1.045 177.614 176.600 -0.052 0.000 1.280 42 K CA -0.005 56.267 56.287 -0.026 0.000 1.219 42 K CB -0.089 32.401 32.500 -0.017 0.000 1.587 42 K HN 0.524 nan 8.250 nan 0.000 0.279 43 L N 1.588 122.780 121.223 -0.052 0.000 2.079 43 L HA -0.251 4.088 4.340 -0.000 0.000 0.210 43 L C 2.073 178.854 176.870 -0.148 0.000 1.081 43 L CA 2.037 56.835 54.840 -0.070 0.000 0.752 43 L CB -0.620 41.413 42.059 -0.045 0.000 0.896 43 L HN 0.442 nan 8.230 nan 0.000 0.433 44 S N -1.620 113.961 115.700 -0.200 0.000 2.400 44 S HA -0.224 4.246 4.470 -0.000 0.000 0.232 44 S C 1.728 175.961 174.600 -0.610 0.000 1.025 44 S CA 1.294 59.166 58.200 -0.545 0.000 0.993 44 S CB -0.827 62.085 63.200 -0.481 0.000 0.808 44 S HN 0.542 nan 8.310 nan 0.000 0.478 45 D N 1.700 121.956 120.400 -0.241 0.000 2.144 45 D HA 0.051 4.691 4.640 -0.000 0.000 0.199 45 D C 1.859 178.106 176.300 -0.087 0.000 0.984 45 D CA 1.030 54.968 54.000 -0.103 0.000 0.834 45 D CB -0.324 40.457 40.800 -0.033 0.000 0.955 45 D HN 0.489 nan 8.370 nan 0.000 0.465 46 I N 0.593 121.100 120.570 -0.105 0.000 2.286 46 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 46 I C 2.344 178.418 176.117 -0.071 0.000 1.104 46 I CA 0.531 61.793 61.300 -0.063 0.000 1.397 46 I CB -0.071 37.899 38.000 -0.050 0.000 1.072 46 I HN -0.058 nan 8.210 nan 0.000 0.417 47 I N 0.205 120.675 120.570 -0.167 0.000 2.163 47 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 47 I C 2.176 178.302 176.117 0.014 0.000 1.085 47 I CA 1.630 62.847 61.300 -0.139 0.000 1.347 47 I CB -0.379 37.441 38.000 -0.300 0.000 1.044 47 I HN 0.121 nan 8.210 nan 0.000 0.408 48 F N 0.412 120.325 119.950 -0.061 0.000 2.416 48 F HA 0.010 4.537 4.527 0.000 0.000 0.296 48 F C 2.244 178.016 175.800 -0.048 0.000 1.099 48 F CA 0.718 58.670 58.000 -0.081 0.000 1.427 48 F CB -0.349 38.582 39.000 -0.114 0.000 1.079 48 F HN 0.091 nan 8.300 nan 0.000 0.536 49 E N -0.983 119.297 120.200 0.133 0.000 2.571 49 E HA 0.295 4.645 4.350 -0.000 0.000 0.222 49 E C 1.475 178.099 176.600 0.040 0.000 0.904 49 E CA 0.667 57.112 56.400 0.074 0.000 1.157 49 E CB 0.657 30.395 29.700 0.062 0.000 1.158 49 E HN 0.225 nan 8.360 nan 0.000 0.540 50 G N 2.621 111.439 108.800 0.030 0.000 2.553 50 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 50 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 50 G C -2.499 172.406 174.900 0.008 0.000 1.277 50 G CA -0.555 44.555 45.100 0.016 0.000 0.910 50 G HN 0.065 nan 8.290 nan 0.000 0.576 51 P HA 0.437 nan 4.420 nan 0.000 0.270 51 P C 1.015 178.321 177.300 0.009 0.000 1.223 51 P CA 0.843 63.949 63.100 0.009 0.000 0.785 51 P CB 0.480 32.184 31.700 0.006 0.000 0.923 52 A N 2.411 125.238 122.820 0.011 0.000 1.902 52 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 52 A C 1.672 179.262 177.584 0.010 0.000 1.181 52 A CA 2.149 54.193 52.037 0.012 0.000 0.623 52 A CB -1.402 17.605 19.000 0.012 0.000 0.818 52 A HN 0.672 nan 8.150 nan 0.000 0.443 53 D N -0.171 120.234 120.400 0.009 0.000 2.219 53 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 53 D C 1.635 177.940 176.300 0.009 0.000 0.970 53 D CA 1.387 55.393 54.000 0.010 0.000 0.851 53 D CB -0.879 39.927 40.800 0.010 0.000 0.943 53 D HN 0.242 nan 8.370 nan 0.000 0.488 54 V N 0.496 120.414 119.914 0.006 0.000 2.323 54 V HA -0.157 3.963 4.120 -0.000 0.000 0.244 54 V C 2.513 178.607 176.094 0.001 0.000 1.041 54 V CA 1.202 63.503 62.300 0.002 0.000 1.025 54 V CB -0.600 31.222 31.823 -0.001 0.000 0.656 54 V HN 0.175 nan 8.190 nan 0.000 0.451 55 L N 0.127 121.351 121.223 0.002 0.000 2.083 55 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 55 L C 2.316 179.189 176.870 0.004 0.000 1.083 55 L CA 2.319 57.160 54.840 0.001 0.000 0.752 55 L CB -0.941 41.122 42.059 0.006 0.000 0.899 55 L HN 0.323 nan 8.230 nan 0.000 0.433 56 T N 0.045 114.604 114.554 0.008 0.000 2.951 56 T HA 0.047 4.397 4.350 -0.000 0.000 0.268 56 T C 0.958 175.670 174.700 0.020 0.000 1.073 56 T CA -0.093 62.013 62.100 0.011 0.000 1.134 56 T CB -0.368 68.509 68.868 0.014 0.000 0.884 56 T HN 0.129 nan 8.240 nan 0.000 0.479 57 L N 2.067 123.302 121.223 0.021 0.000 2.615 57 L HA -0.059 4.281 4.340 -0.000 0.000 0.284 57 L C 2.107 178.996 176.870 0.031 0.000 1.237 57 L CA 0.136 54.994 54.840 0.030 0.000 0.905 57 L CB 0.242 42.311 42.059 0.017 0.000 1.149 57 L HN 0.121 nan 8.230 nan 0.000 0.499 58 T N 2.246 116.838 114.554 0.063 0.000 2.833 58 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 58 T C 1.682 176.390 174.700 0.014 0.000 1.054 58 T CA 1.516 63.649 62.100 0.054 0.000 1.135 58 T CB 0.098 69.067 68.868 0.167 0.000 0.869 58 T HN 0.774 nan 8.240 nan 0.000 0.466 59 A N 1.182 124.009 122.820 0.011 0.000 2.070 59 A HA -0.051 4.269 4.320 -0.000 0.000 0.220 59 A C 2.231 179.801 177.584 -0.024 0.000 1.159 59 A CA 1.483 53.512 52.037 -0.014 0.000 0.656 59 A CB -0.329 18.663 19.000 -0.013 0.000 0.800 59 A HN 0.532 nan 8.150 nan 0.000 0.453 60 N N -0.268 118.422 118.700 -0.016 0.000 2.428 60 N HA 0.096 4.836 4.740 -0.000 0.000 0.181 60 N C 1.907 177.406 175.510 -0.019 0.000 1.028 60 N CA 1.241 54.280 53.050 -0.019 0.000 0.877 60 N CB -0.620 37.858 38.487 -0.015 0.000 1.064 60 N HN 0.347 nan 8.380 nan 0.000 0.434 61 A N 1.625 124.436 122.820 -0.014 0.000 1.978 61 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 61 A C 2.132 179.701 177.584 -0.025 0.000 1.170 61 A CA 1.292 53.320 52.037 -0.015 0.000 0.636 61 A CB -0.460 18.528 19.000 -0.020 0.000 0.810 61 A HN 0.317 nan 8.150 nan 0.000 0.448 62 Q N -0.703 119.071 119.800 -0.043 0.000 1.990 62 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 62 Q C -0.475 175.492 176.000 -0.056 0.000 0.980 62 Q CA 1.592 57.358 55.803 -0.061 0.000 0.832 62 Q CB -0.975 27.703 28.738 -0.099 0.000 0.897 62 Q HN 0.552 nan 8.270 nan 0.000 0.427 63 P HA -0.089 nan 4.420 nan 0.000 0.221 63 P C 0.815 178.095 177.300 -0.034 0.000 1.150 63 P CA 1.595 64.659 63.100 -0.059 0.000 0.800 63 P CB 0.025 31.686 31.700 -0.064 0.000 0.787 64 A N 0.342 123.156 122.820 -0.011 0.000 1.877 64 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 64 A C 2.403 180.021 177.584 0.057 0.000 1.186 64 A CA 1.277 53.334 52.037 0.033 0.000 0.620 64 A CB -1.606 17.415 19.000 0.034 0.000 0.822 64 A HN 0.117 nan 8.150 nan 0.000 0.443 65 L N -0.993 120.253 121.223 0.038 0.000 2.093 65 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 65 L C 2.834 179.739 176.870 0.059 0.000 1.085 65 L CA 1.391 56.265 54.840 0.056 0.000 0.755 65 L CB -0.383 41.698 42.059 0.037 0.000 0.904 65 L HN 0.491 nan 8.230 nan 0.000 0.435 66 M N 0.045 119.663 119.600 0.031 0.000 2.108 66 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 66 M C 2.369 178.651 176.300 -0.031 0.000 1.066 66 M CA 2.347 57.663 55.300 0.025 0.000 1.107 66 M CB -0.600 32.002 32.600 0.004 0.000 1.356 66 M HN 0.257 nan 8.290 nan 0.000 0.406 67 A N -0.201 122.555 122.820 -0.107 0.000 1.908 67 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 67 A C 2.209 179.564 177.584 -0.382 0.000 1.181 67 A CA 2.089 53.922 52.037 -0.339 0.000 0.627 67 A CB -1.153 17.559 19.000 -0.480 0.000 0.818 67 A HN 0.414 nan 8.150 nan 0.000 0.445 68 V N -0.175 119.702 119.914 -0.061 0.000 2.295 68 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 68 V C 2.794 178.940 176.094 0.087 0.000 1.049 68 V CA 2.347 64.737 62.300 0.149 0.000 1.024 68 V CB -0.931 31.042 31.823 0.251 0.000 0.648 68 V HN 0.562 nan 8.190 nan 0.000 0.447 69 S N -0.469 115.291 115.700 0.100 0.000 2.359 69 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 69 S C 1.965 176.656 174.600 0.153 0.000 1.035 69 S CA 1.633 59.937 58.200 0.174 0.000 1.018 69 S CB -0.330 63.098 63.200 0.380 0.000 0.876 69 S HN 0.373 nan 8.310 nan 0.000 0.448 70 M N 1.025 120.664 119.600 0.066 0.000 2.319 70 M HA 0.098 4.578 4.480 -0.000 0.000 0.265 70 M C 2.404 178.698 176.300 -0.010 0.000 1.068 70 M CA 0.892 56.210 55.300 0.031 0.000 1.118 70 M CB -1.659 30.924 32.600 -0.028 0.000 1.395 70 M HN 0.361 nan 8.290 nan 0.000 0.435 71 A N 0.023 122.807 122.820 -0.061 0.000 1.877 71 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 71 A C 2.421 180.019 177.584 0.025 0.000 1.186 71 A CA 1.823 53.861 52.037 0.001 0.000 0.620 71 A CB -0.971 18.096 19.000 0.112 0.000 0.822 71 A HN 0.279 nan 8.150 nan 0.000 0.443 72 V N 0.655 120.586 119.914 0.028 0.000 2.295 72 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 72 V C 2.465 178.534 176.094 -0.040 0.000 1.049 72 V CA 1.798 64.082 62.300 -0.027 0.000 1.024 72 V CB -0.695 31.104 31.823 -0.040 0.000 0.648 72 V HN 0.514 nan 8.190 nan 0.000 0.447 73 I N -0.144 120.445 120.570 0.032 0.000 2.163 73 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 73 I C 2.704 178.838 176.117 0.028 0.000 1.085 73 I CA 1.738 63.087 61.300 0.081 0.000 1.347 73 I CB -1.192 36.914 38.000 0.177 0.000 1.044 73 I HN 0.330 nan 8.210 nan 0.000 0.408 74 R N 0.331 120.837 120.500 0.009 0.000 2.092 74 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 74 R C 2.336 178.605 176.300 -0.053 0.000 1.119 74 R CA 0.874 56.970 56.100 -0.006 0.000 0.970 74 R CB -0.829 29.476 30.300 0.007 0.000 0.864 74 R HN 0.276 nan 8.270 nan 0.000 0.440 75 V N 1.593 121.433 119.914 -0.123 0.000 2.295 75 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 75 V C 2.510 178.458 176.094 -0.243 0.000 1.049 75 V CA 1.710 63.832 62.300 -0.297 0.000 1.024 75 V CB -0.440 31.022 31.823 -0.602 0.000 0.648 75 V HN 0.245 nan 8.190 nan 0.000 0.447 76 M N -0.548 118.953 119.600 -0.165 0.000 2.108 76 M HA -0.237 4.243 4.480 -0.000 0.000 0.261 76 M C 2.213 178.480 176.300 -0.054 0.000 1.066 76 M CA 1.987 57.224 55.300 -0.104 0.000 1.107 76 M CB -0.603 31.965 32.600 -0.053 0.000 1.356 76 M HN 0.386 nan 8.290 nan 0.000 0.406 77 E N 0.056 120.239 120.200 -0.029 0.000 2.077 77 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 77 E C 2.037 178.627 176.600 -0.017 0.000 0.989 77 E CA 1.239 57.632 56.400 -0.011 0.000 0.800 77 E CB -0.207 29.495 29.700 0.004 0.000 0.746 77 E HN 0.533 nan 8.360 nan 0.000 0.452 78 Q N 0.683 120.467 119.800 -0.026 0.000 2.124 78 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 78 Q C 1.841 177.838 176.000 -0.005 0.000 0.977 78 Q CA 0.964 56.762 55.803 -0.007 0.000 0.850 78 Q CB 0.077 28.819 28.738 0.005 0.000 0.901 78 Q HN 0.283 nan 8.270 nan 0.000 0.429 79 L N -1.135 120.069 121.223 -0.030 0.000 2.599 79 L HA 0.197 4.537 4.340 -0.000 0.000 0.230 79 L C 1.101 177.966 176.870 -0.010 0.000 1.141 79 L CA 0.558 55.389 54.840 -0.014 0.000 0.877 79 L CB 0.248 42.285 42.059 -0.037 0.000 1.009 79 L HN 0.545 nan 8.230 nan 0.000 0.447 80 G N 0.015 108.808 108.800 -0.012 0.000 2.227 80 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.168 80 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.168 80 G C -0.122 174.769 174.900 -0.015 0.000 1.006 80 G CA -0.447 44.648 45.100 -0.009 0.000 0.684 80 G HN 0.109 nan 8.290 nan 0.000 0.489 81 L N 2.126 123.338 121.223 -0.018 0.000 2.462 81 L HA 0.575 4.915 4.340 -0.000 0.000 0.272 81 L C 0.059 176.914 176.870 -0.024 0.000 1.166 81 L CA -0.397 54.432 54.840 -0.019 0.000 0.880 81 L CB 0.655 42.715 42.059 0.002 0.000 1.142 81 L HN 0.208 nan 8.230 nan 0.000 0.473 82 N N 4.327 123.002 118.700 -0.042 0.000 2.501 82 N HA 0.132 4.872 4.740 -0.000 0.000 0.245 82 N C 0.735 176.192 175.510 -0.088 0.000 0.974 82 N CA -0.323 52.697 53.050 -0.050 0.000 0.941 82 N CB 1.491 39.952 38.487 -0.044 0.000 1.122 82 N HN 0.547 nan 8.380 nan 0.000 0.507 83 V N 3.560 123.418 119.914 -0.093 0.000 2.287 83 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 83 V C 2.288 178.284 176.094 -0.163 0.000 1.053 83 V CA 1.911 64.114 62.300 -0.162 0.000 1.027 83 V CB -0.529 31.228 31.823 -0.109 0.000 0.646 83 V HN 0.733 nan 8.190 nan 0.000 0.447 84 E N 0.028 120.163 120.200 -0.108 0.000 2.118 84 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 84 E C 2.219 178.756 176.600 -0.106 0.000 0.992 84 E CA 1.409 57.749 56.400 -0.099 0.000 0.804 84 E CB -0.006 29.652 29.700 -0.069 0.000 0.741 84 E HN 0.590 nan 8.360 nan 0.000 0.458 85 K N -0.455 119.888 120.400 -0.096 0.000 2.167 85 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 85 K C 1.834 178.372 176.600 -0.104 0.000 1.052 85 K CA 0.623 56.859 56.287 -0.086 0.000 0.956 85 K CB 0.258 32.720 32.500 -0.063 0.000 0.735 85 K HN -0.074 nan 8.250 nan 0.000 0.451 86 K N 0.229 120.548 120.400 -0.135 0.000 2.367 86 K HA 0.161 4.481 4.320 -0.000 0.000 0.195 86 K C 0.064 176.544 176.600 -0.199 0.000 1.060 86 K CA 0.262 56.465 56.287 -0.141 0.000 1.022 86 K CB 1.177 33.600 32.500 -0.127 0.000 0.894 86 K HN -0.132 nan 8.250 nan 0.000 0.540 87 V N 2.178 121.922 119.914 -0.283 0.000 2.378 87 V HA 0.241 4.361 4.120 -0.000 0.000 0.288 87 V C 1.236 177.159 176.094 -0.285 0.000 1.016 87 V CA -0.582 61.502 62.300 -0.360 0.000 0.840 87 V CB 1.939 33.356 31.823 -0.677 0.000 0.994 87 V HN 0.060 nan 8.190 nan 0.000 0.431 88 K N 3.404 123.622 120.400 -0.304 0.000 2.062 88 K HA 0.109 4.429 4.320 -0.000 0.000 0.205 88 K C -0.291 175.852 176.600 -0.762 0.000 1.051 88 K CA 1.406 57.335 56.287 -0.597 0.000 0.941 88 K CB 0.216 32.247 32.500 -0.782 0.000 0.719 88 K HN 0.517 nan 8.250 nan 0.000 0.440 89 F N -0.638 119.345 119.950 0.055 0.000 2.631 89 F HA 0.287 4.814 4.527 -0.000 0.000 0.308 89 F C -0.566 175.310 175.800 0.127 0.000 1.097 89 F CA -1.504 56.550 58.000 0.089 0.000 0.952 89 F CB 1.501 40.589 39.000 0.146 0.000 1.307 89 F HN -0.275 nan 8.300 nan 0.000 0.450 90 V N -0.389 119.737 119.914 0.353 0.000 2.815 90 V HA 1.053 5.173 4.120 -0.000 0.000 0.314 90 V C -0.681 175.620 176.094 0.345 0.000 1.064 90 V CA -0.929 61.609 62.300 0.397 0.000 0.952 90 V CB 1.275 33.315 31.823 0.360 0.000 1.020 90 V HN 1.313 nan 8.190 nan 0.000 0.439 91 A N 1.411 124.510 122.820 0.464 0.000 2.612 91 A HA 1.017 5.337 4.320 -0.000 0.000 0.293 91 A C -0.307 177.660 177.584 0.639 0.000 1.075 91 A CA -0.147 52.139 52.037 0.415 0.000 0.680 91 A CB 1.552 20.718 19.000 0.276 0.000 1.279 91 A HN 2.221 nan 8.150 nan 0.000 0.411 92 G N -0.198 108.932 108.800 0.551 0.000 2.718 92 G HA2 0.531 4.491 3.960 -0.000 0.000 0.295 92 G HA3 0.531 4.491 3.960 -0.000 0.000 0.295 92 G C -1.513 173.510 174.900 0.206 0.000 1.421 92 G CA -0.481 44.879 45.100 0.433 0.000 0.902 92 G HN 0.850 nan 8.290 nan 0.000 0.501 93 H N 1.598 120.533 119.070 -0.225 0.000 2.911 93 H HA 0.425 4.981 4.556 0.000 0.000 0.273 93 H C 1.159 176.424 175.328 -0.105 0.000 1.157 93 H CA 1.249 57.074 56.048 -0.371 0.000 1.402 93 H CB 0.857 30.174 29.762 -0.741 0.000 1.463 93 H HN 0.782 nan 8.280 nan 0.000 0.475 94 S N 3.117 118.812 115.700 -0.008 0.000 4.157 94 S HA -0.381 4.089 4.470 -0.000 0.000 0.552 94 S C 1.932 176.662 174.600 0.217 0.000 1.867 94 S CA 2.191 60.467 58.200 0.126 0.000 4.248 94 S CB -1.404 61.914 63.200 0.197 0.000 0.222 94 S HN 0.705 nan 8.310 nan 0.000 0.457 95 L N 2.023 123.347 121.223 0.169 0.000 2.127 95 L HA 0.297 4.637 4.340 -0.000 0.000 0.211 95 L C 2.369 179.384 176.870 0.241 0.000 1.089 95 L CA 2.623 57.569 54.840 0.177 0.000 0.757 95 L CB -1.277 40.802 42.059 0.033 0.000 0.899 95 L HN 0.575 nan 8.230 nan 0.000 0.434 96 G N -0.593 108.316 108.800 0.182 0.000 2.498 96 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.219 96 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.219 96 G C 1.375 176.375 174.900 0.167 0.000 1.119 96 G CA 0.690 45.909 45.100 0.198 0.000 0.766 96 G HN 0.621 nan 8.290 nan 0.000 0.552 97 E N -0.295 120.002 120.200 0.161 0.000 2.110 97 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 97 E C 1.987 178.552 176.600 -0.058 0.000 0.988 97 E CA 0.920 57.339 56.400 0.031 0.000 0.804 97 E CB -0.212 29.457 29.700 -0.052 0.000 0.745 97 E HN 0.644 nan 8.360 nan 0.000 0.458 98 Y N 1.093 121.417 120.300 0.040 0.000 2.263 98 Y HA -0.119 4.431 4.550 -0.000 0.000 0.292 98 Y C 2.766 178.652 175.900 -0.023 0.000 1.130 98 Y CA 1.017 59.163 58.100 0.075 0.000 1.179 98 Y CB -0.281 38.207 38.460 0.047 0.000 0.998 98 Y HN -0.071 nan 8.280 nan 0.000 0.532 99 S N 0.138 115.861 115.700 0.039 0.000 2.359 99 S HA -0.271 4.199 4.470 -0.000 0.000 0.224 99 S C 2.372 176.562 174.600 -0.683 0.000 1.035 99 S CA 1.163 59.236 58.200 -0.210 0.000 1.018 99 S CB -0.783 62.353 63.200 -0.106 0.000 0.876 99 S HN 0.525 nan 8.310 nan 0.000 0.448 100 A N 1.425 123.747 122.820 -0.830 0.000 1.902 100 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 100 A C 2.156 179.520 177.584 -0.367 0.000 1.181 100 A CA 1.252 52.776 52.037 -0.855 0.000 0.623 100 A CB -0.749 18.093 19.000 -0.264 0.000 0.818 100 A HN 0.451 nan 8.150 nan 0.000 0.443 101 L N -1.179 119.908 121.223 -0.227 0.000 2.093 101 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 101 L C 2.778 179.552 176.870 -0.160 0.000 1.085 101 L CA 1.103 55.817 54.840 -0.209 0.000 0.755 101 L CB -0.554 41.347 42.059 -0.264 0.000 0.904 101 L HN 0.659 nan 8.230 nan 0.000 0.435 102 C N 0.071 119.342 119.300 -0.048 0.000 2.429 102 C HA -0.127 4.333 4.460 -0.000 0.000 0.277 102 C C 3.093 178.055 174.990 -0.047 0.000 1.262 102 C CA 0.872 59.893 59.018 0.005 0.000 1.733 102 C CB -0.668 27.104 27.740 0.053 0.000 2.010 102 C HN 0.566 nan 8.230 nan 0.000 0.483 103 A N -0.123 122.633 122.820 -0.106 0.000 1.969 103 A HA 0.209 4.529 4.320 -0.000 0.000 0.218 103 A C 2.207 179.791 177.584 -0.000 0.000 1.169 103 A CA 1.822 53.854 52.037 -0.009 0.000 0.635 103 A CB -0.789 18.251 19.000 0.066 0.000 0.810 103 A HN 0.875 nan 8.150 nan 0.000 0.445 104 A N -1.911 120.876 122.820 -0.055 0.000 2.307 104 A HA 0.438 4.758 4.320 -0.000 0.000 0.218 104 A C 1.678 179.213 177.584 -0.081 0.000 1.228 104 A CA 1.063 53.065 52.037 -0.058 0.000 0.857 104 A CB -0.859 18.101 19.000 -0.067 0.000 0.897 104 A HN 1.817 nan 8.150 nan 0.000 0.495 105 G N -1.712 107.041 108.800 -0.078 0.000 2.159 105 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.256 105 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.256 105 G C 0.947 175.773 174.900 -0.124 0.000 0.977 105 G CA 0.976 46.032 45.100 -0.073 0.000 0.652 105 G HN 0.405 nan 8.290 nan 0.000 0.531 106 T N -0.184 114.226 114.554 -0.240 0.000 2.777 106 T HA 0.250 4.600 4.350 -0.000 0.000 0.266 106 T C 0.613 175.030 174.700 -0.471 0.000 1.040 106 T CA 1.449 63.284 62.100 -0.441 0.000 1.141 106 T CB -0.095 68.352 68.868 -0.702 0.000 0.868 106 T HN 0.335 nan 8.240 nan 0.000 0.444 107 F N 0.977 120.914 119.950 -0.021 0.000 2.561 107 F HA 0.522 5.049 4.527 -0.000 0.000 0.321 107 F C 0.626 176.421 175.800 -0.008 0.000 1.065 107 F CA -2.074 55.922 58.000 -0.006 0.000 0.934 107 F CB 0.960 39.969 39.000 0.015 0.000 1.215 107 F HN -0.120 nan 8.300 nan 0.000 0.471 108 S N 1.485 117.308 115.700 0.204 0.000 2.589 108 S HA 0.169 4.639 4.470 -0.000 0.000 0.265 108 S C 0.982 175.640 174.600 0.096 0.000 1.342 108 S CA -0.613 57.651 58.200 0.107 0.000 1.005 108 S CB 0.735 63.978 63.200 0.072 0.000 0.909 108 S HN 0.724 nan 8.310 nan 0.000 0.555 109 L N 1.905 123.158 121.223 0.051 0.000 2.046 109 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 109 L C 2.543 179.417 176.870 0.006 0.000 1.077 109 L CA 2.305 57.159 54.840 0.024 0.000 0.747 109 L CB -1.629 40.431 42.059 0.001 0.000 0.896 109 L HN 0.966 nan 8.230 nan 0.000 0.432 110 T N -0.362 114.196 114.554 0.006 0.000 2.684 110 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 110 T C 1.468 176.155 174.700 -0.020 0.000 1.036 110 T CA 1.672 63.767 62.100 -0.007 0.000 1.148 110 T CB -0.328 68.540 68.868 -0.001 0.000 0.863 110 T HN 0.419 nan 8.240 nan 0.000 0.436 111 D N 0.608 121.003 120.400 -0.008 0.000 2.144 111 D HA -0.045 4.595 4.640 -0.000 0.000 0.200 111 D C 2.325 178.558 176.300 -0.111 0.000 0.978 111 D CA 1.111 55.081 54.000 -0.050 0.000 0.833 111 D CB -0.560 40.229 40.800 -0.018 0.000 0.961 111 D HN 0.343 nan 8.370 nan 0.000 0.470 112 T N 0.610 115.135 114.554 -0.048 0.000 2.777 112 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 112 T C 2.035 176.682 174.700 -0.089 0.000 1.040 112 T CA 1.341 63.410 62.100 -0.052 0.000 1.141 112 T CB -0.246 68.669 68.868 0.079 0.000 0.868 112 T HN 0.180 nan 8.240 nan 0.000 0.444 113 A N 1.988 124.767 122.820 -0.068 0.000 1.883 113 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 113 A C 2.396 179.920 177.584 -0.100 0.000 1.186 113 A CA 1.543 53.532 52.037 -0.079 0.000 0.624 113 A CB -0.511 18.453 19.000 -0.059 0.000 0.822 113 A HN 0.417 nan 8.150 nan 0.000 0.444 114 R N -0.644 119.798 120.500 -0.097 0.000 2.075 114 R HA 0.009 4.349 4.340 -0.000 0.000 0.232 114 R C 2.088 178.304 176.300 -0.141 0.000 1.126 114 R CA 1.315 57.354 56.100 -0.101 0.000 0.963 114 R CB -0.517 29.734 30.300 -0.081 0.000 0.858 114 R HN 0.502 nan 8.270 nan 0.000 0.435 115 L N 0.556 121.663 121.223 -0.192 0.000 2.042 115 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 115 L C 2.288 178.966 176.870 -0.320 0.000 1.076 115 L CA 1.314 56.000 54.840 -0.257 0.000 0.749 115 L CB -0.348 41.511 42.059 -0.332 0.000 0.893 115 L HN 0.225 nan 8.230 nan 0.000 0.432 116 L N -0.929 120.104 121.223 -0.318 0.000 2.179 116 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 116 L C 2.734 179.484 176.870 -0.200 0.000 1.096 116 L CA 0.393 55.034 54.840 -0.332 0.000 0.779 116 L CB -0.320 41.580 42.059 -0.264 0.000 0.922 116 L HN 0.207 nan 8.230 nan 0.000 0.443 117 R N 1.219 121.631 120.500 -0.146 0.000 2.081 117 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 117 R C 1.997 178.240 176.300 -0.094 0.000 1.131 117 R CA 1.698 57.738 56.100 -0.100 0.000 0.960 117 R CB -0.682 29.571 30.300 -0.078 0.000 0.856 117 R HN 0.242 nan 8.270 nan 0.000 0.436 118 I N 0.130 120.635 120.570 -0.109 0.000 2.226 118 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 118 I C 2.702 178.765 176.117 -0.090 0.000 1.100 118 I CA 1.559 62.805 61.300 -0.090 0.000 1.374 118 I CB -0.323 37.622 38.000 -0.092 0.000 1.057 118 I HN 0.234 nan 8.210 nan 0.000 0.413 119 R N 0.853 121.271 120.500 -0.137 0.000 2.073 119 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 119 R C 2.349 178.612 176.300 -0.060 0.000 1.134 119 R CA 1.747 57.774 56.100 -0.122 0.000 0.952 119 R CB -0.598 29.556 30.300 -0.244 0.000 0.850 119 R HN 0.424 nan 8.270 nan 0.000 0.433 120 G N 0.678 109.438 108.800 -0.066 0.000 2.421 120 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 120 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 120 G C 1.180 176.080 174.900 0.000 0.000 1.171 120 G CA 0.823 45.916 45.100 -0.012 0.000 0.775 120 G HN 0.314 nan 8.290 nan 0.000 0.543 121 N N 1.249 119.934 118.700 -0.024 0.000 2.104 121 N HA -0.087 4.653 4.740 -0.000 0.000 0.190 121 N C 2.451 177.949 175.510 -0.021 0.000 1.024 121 N CA 1.406 54.443 53.050 -0.022 0.000 0.853 121 N CB -0.521 37.948 38.487 -0.030 0.000 1.008 121 N HN 0.318 nan 8.380 nan 0.000 0.424 122 A N 0.720 123.525 122.820 -0.024 0.000 1.929 122 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 122 A C 2.281 179.850 177.584 -0.024 0.000 1.176 122 A CA 0.986 53.009 52.037 -0.025 0.000 0.628 122 A CB -0.362 18.622 19.000 -0.025 0.000 0.816 122 A HN 0.190 nan 8.150 nan 0.000 0.444 123 M N -1.456 118.144 119.600 -0.001 0.000 2.175 123 M HA -0.169 4.311 4.480 -0.000 0.000 0.264 123 M C 2.408 178.669 176.300 -0.065 0.000 1.063 123 M CA 1.812 57.111 55.300 -0.002 0.000 1.119 123 M CB -0.238 32.462 32.600 0.166 0.000 1.377 123 M HN 0.503 nan 8.290 nan 0.000 0.415 124 Q N 0.644 120.433 119.800 -0.018 0.000 2.135 124 Q HA -0.107 4.233 4.340 -0.000 0.000 0.204 124 Q C 1.732 177.695 176.000 -0.063 0.000 0.981 124 Q CA 2.173 57.953 55.803 -0.038 0.000 0.856 124 Q CB -0.154 28.581 28.738 -0.006 0.000 0.902 124 Q HN 0.507 nan 8.270 nan 0.000 0.425 125 A N -0.834 121.955 122.820 -0.052 0.000 2.238 125 A HA 0.398 4.718 4.320 -0.000 0.000 0.210 125 A C 2.022 179.571 177.584 -0.059 0.000 1.179 125 A CA 0.772 52.780 52.037 -0.049 0.000 0.827 125 A CB -0.443 18.536 19.000 -0.035 0.000 0.856 125 A HN 0.431 nan 8.150 nan 0.000 0.488 126 A N -0.376 122.398 122.820 -0.076 0.000 1.902 126 A HA 0.199 4.519 4.320 -0.000 0.000 0.217 126 A C 0.896 178.435 177.584 -0.075 0.000 1.181 126 A CA 1.592 53.584 52.037 -0.075 0.000 0.623 126 A CB -0.342 18.603 19.000 -0.092 0.000 0.818 126 A HN 0.459 nan 8.150 nan 0.000 0.443 127 V N -0.800 119.057 119.914 -0.094 0.000 2.588 127 V HA 0.612 4.732 4.120 -0.000 0.000 0.304 127 V C 0.362 176.412 176.094 -0.074 0.000 1.042 127 V CA -0.918 61.332 62.300 -0.084 0.000 0.877 127 V CB 1.168 32.926 31.823 -0.108 0.000 0.996 127 V HN 0.557 nan 8.190 nan 0.000 0.425 128 A N 3.510 126.297 122.820 -0.054 0.000 2.498 128 A HA 0.413 4.733 4.320 -0.000 0.000 0.239 128 A C 0.311 177.865 177.584 -0.049 0.000 1.068 128 A CA 0.164 52.174 52.037 -0.046 0.000 0.766 128 A CB 0.478 19.457 19.000 -0.034 0.000 1.003 128 A HN 1.220 nan 8.150 nan 0.000 0.497 129 V N 3.307 123.194 119.914 -0.044 0.000 2.694 129 V HA 0.413 4.533 4.120 -0.000 0.000 0.306 129 V C 1.463 177.537 176.094 -0.034 0.000 1.054 129 V CA 1.920 64.195 62.300 -0.042 0.000 1.161 129 V CB 0.250 32.053 31.823 -0.032 0.000 0.916 129 V HN 2.400 nan 8.190 nan 0.000 0.490 130 G N 4.567 113.347 108.800 -0.034 0.000 2.241 130 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 130 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 130 G C 0.650 175.534 174.900 -0.027 0.000 0.998 130 G CA 0.433 45.517 45.100 -0.026 0.000 0.621 130 G HN 0.735 nan 8.290 nan 0.000 0.519 131 E N 0.838 121.017 120.200 -0.035 0.000 2.158 131 E HA 0.166 4.516 4.350 -0.000 0.000 0.191 131 E C 1.640 178.218 176.600 -0.035 0.000 0.982 131 E CA 1.104 57.484 56.400 -0.033 0.000 0.823 131 E CB 0.015 29.693 29.700 -0.036 0.000 0.766 131 E HN 0.688 nan 8.360 nan 0.000 0.468 132 G N -0.267 108.504 108.800 -0.049 0.000 2.597 132 G HA2 0.531 4.491 3.960 -0.000 0.000 0.317 132 G HA3 0.531 4.491 3.960 -0.000 0.000 0.317 132 G C -0.601 174.273 174.900 -0.042 0.000 1.230 132 G CA -0.248 44.821 45.100 -0.052 0.000 0.996 132 G HN 0.003 nan 8.290 nan 0.000 0.490 133 S N -1.204 114.479 115.700 -0.029 0.000 2.615 133 S HA 0.660 5.130 4.470 -0.000 0.000 0.269 133 S C -0.673 173.936 174.600 0.014 0.000 1.161 133 S CA -0.614 57.581 58.200 -0.009 0.000 0.817 133 S CB 1.747 64.948 63.200 0.003 0.000 1.131 133 S HN 0.605 nan 8.310 nan 0.000 0.467 134 M N 1.009 120.633 119.600 0.039 0.000 2.727 134 M HA 0.866 5.346 4.480 -0.000 0.000 0.300 134 M C -1.048 175.286 176.300 0.058 0.000 1.246 134 M CA -0.838 54.504 55.300 0.069 0.000 0.835 134 M CB 2.200 34.873 32.600 0.121 0.000 1.755 134 M HN 0.775 nan 8.290 nan 0.000 0.473 135 A N 0.789 123.646 122.820 0.062 0.000 2.547 135 A HA 0.863 5.183 4.320 -0.000 0.000 0.297 135 A C -1.610 176.006 177.584 0.052 0.000 1.056 135 A CA -0.690 51.376 52.037 0.050 0.000 0.688 135 A CB 1.460 20.483 19.000 0.039 0.000 1.282 135 A HN 0.876 nan 8.150 nan 0.000 0.400 136 A N 2.086 124.932 122.820 0.044 0.000 2.249 136 A HA 0.700 5.020 4.320 -0.000 0.000 0.314 136 A C -0.583 177.021 177.584 0.034 0.000 1.290 136 A CA -0.264 51.797 52.037 0.040 0.000 0.893 136 A CB -0.079 18.940 19.000 0.032 0.000 1.165 136 A HN 0.827 nan 8.150 nan 0.000 0.530 137 L N 3.009 124.254 121.223 0.036 0.000 2.334 137 L HA 0.653 4.993 4.340 -0.000 0.000 0.276 137 L C -0.644 176.245 176.870 0.031 0.000 1.014 137 L CA -0.489 54.370 54.840 0.032 0.000 0.815 137 L CB 1.787 43.866 42.059 0.034 0.000 1.268 137 L HN 0.560 nan 8.230 nan 0.000 0.428 138 I N 1.297 121.882 120.570 0.026 0.000 2.498 138 I HA 0.545 4.715 4.170 -0.000 0.000 0.290 138 I C 0.650 176.781 176.117 0.023 0.000 1.032 138 I CA -0.263 61.052 61.300 0.025 0.000 1.073 138 I CB 1.945 39.958 38.000 0.022 0.000 1.251 138 I HN 0.869 nan 8.210 nan 0.000 0.426 139 G N 5.101 113.915 108.800 0.024 0.000 2.184 139 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.206 139 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.206 139 G C -0.303 174.609 174.900 0.021 0.000 0.995 139 G CA -0.616 44.497 45.100 0.021 0.000 0.651 139 G HN 0.411 nan 8.290 nan 0.000 0.511 140 L N 2.021 123.259 121.223 0.024 0.000 2.329 140 L HA 0.561 4.901 4.340 -0.000 0.000 0.279 140 L C 0.181 177.066 176.870 0.026 0.000 1.014 140 L CA -1.143 53.711 54.840 0.023 0.000 0.814 140 L CB 1.541 43.614 42.059 0.023 0.000 1.257 140 L HN 0.328 nan 8.230 nan 0.000 0.424 141 D N 0.217 120.631 120.400 0.024 0.000 2.377 141 D HA -0.016 4.624 4.640 -0.000 0.000 0.245 141 D C 0.825 177.141 176.300 0.026 0.000 1.196 141 D CA -0.498 53.517 54.000 0.025 0.000 0.962 141 D CB 0.815 41.627 40.800 0.021 0.000 1.127 141 D HN 0.653 nan 8.370 nan 0.000 0.471 142 E N -0.198 120.019 120.200 0.028 0.000 2.085 142 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 142 E C 2.180 178.794 176.600 0.023 0.000 0.994 142 E CA 2.528 58.945 56.400 0.028 0.000 0.801 142 E CB -0.224 29.493 29.700 0.028 0.000 0.743 142 E HN 0.493 nan 8.360 nan 0.000 0.453 143 K N 0.960 121.372 120.400 0.020 0.000 2.057 143 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 143 K C 1.819 178.429 176.600 0.017 0.000 1.049 143 K CA 1.850 58.148 56.287 0.017 0.000 0.931 143 K CB -1.119 31.390 32.500 0.014 0.000 0.714 143 K HN 0.244 nan 8.250 nan 0.000 0.440 144 D N 0.363 120.773 120.400 0.018 0.000 2.116 144 D HA -0.123 4.517 4.640 -0.000 0.000 0.193 144 D C 1.946 178.257 176.300 0.019 0.000 0.998 144 D CA 1.771 55.781 54.000 0.017 0.000 0.836 144 D CB -0.224 40.587 40.800 0.018 0.000 0.951 144 D HN 0.232 nan 8.370 nan 0.000 0.449 145 V N 0.971 120.899 119.914 0.023 0.000 2.453 145 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 145 V C 2.242 178.351 176.094 0.024 0.000 1.048 145 V CA 1.275 63.590 62.300 0.025 0.000 1.049 145 V CB -0.433 31.408 31.823 0.031 0.000 0.672 145 V HN 0.154 nan 8.190 nan 0.000 0.457 146 E N 0.035 120.249 120.200 0.023 0.000 2.118 146 E HA -0.276 4.074 4.350 -0.000 0.000 0.195 146 E C 2.260 178.872 176.600 0.018 0.000 0.992 146 E CA 1.421 57.834 56.400 0.022 0.000 0.804 146 E CB -0.093 29.619 29.700 0.020 0.000 0.741 146 E HN 0.665 nan 8.360 nan 0.000 0.458 147 E N 0.747 120.957 120.200 0.017 0.000 2.077 147 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 147 E C 2.083 178.692 176.600 0.015 0.000 0.989 147 E CA 0.843 57.252 56.400 0.015 0.000 0.800 147 E CB -0.011 29.697 29.700 0.013 0.000 0.746 147 E HN 0.253 nan 8.360 nan 0.000 0.452 148 I N 0.592 121.172 120.570 0.017 0.000 2.226 148 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 148 I C 2.610 178.737 176.117 0.017 0.000 1.100 148 I CA 0.660 61.970 61.300 0.017 0.000 1.374 148 I CB -0.322 37.689 38.000 0.019 0.000 1.057 148 I HN 0.312 nan 8.210 nan 0.000 0.413 149 C N 0.998 120.310 119.300 0.020 0.000 2.413 149 C HA -0.202 4.258 4.460 -0.000 0.000 0.276 149 C C 3.311 178.311 174.990 0.016 0.000 1.248 149 C CA 1.615 60.645 59.018 0.020 0.000 1.742 149 C CB -1.485 26.269 27.740 0.023 0.000 2.017 149 C HN 0.645 nan 8.230 nan 0.000 0.481 150 E N 0.247 120.456 120.200 0.015 0.000 2.072 150 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 150 E C 1.668 178.274 176.600 0.011 0.000 0.982 150 E CA 1.279 57.686 56.400 0.013 0.000 0.803 150 E CB -0.657 29.050 29.700 0.012 0.000 0.755 150 E HN 0.712 nan 8.360 nan 0.000 0.453 151 I N 0.979 121.556 120.570 0.011 0.000 2.208 151 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 151 I C 2.550 178.673 176.117 0.010 0.000 1.097 151 I CA 1.858 63.165 61.300 0.010 0.000 1.363 151 I CB 0.072 38.078 38.000 0.011 0.000 1.051 151 I HN 0.392 nan 8.210 nan 0.000 0.413 152 V N -1.833 118.087 119.914 0.011 0.000 3.633 152 V HA 0.288 4.408 4.120 -0.000 0.000 0.283 152 V C 2.205 178.304 176.094 0.009 0.000 1.305 152 V CA 0.653 62.959 62.300 0.010 0.000 1.153 152 V CB -0.598 31.232 31.823 0.012 0.000 0.950 152 V HN 0.256 nan 8.190 nan 0.000 0.432 153 A N 0.890 123.715 122.820 0.009 0.000 1.986 153 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 153 A C 2.310 179.898 177.584 0.007 0.000 1.171 153 A CA 2.509 54.551 52.037 0.009 0.000 0.640 153 A CB -0.879 18.126 19.000 0.009 0.000 0.811 153 A HN 0.936 nan 8.150 nan 0.000 0.451 154 E N -1.102 119.102 120.200 0.006 0.000 2.153 154 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 154 E C 1.864 178.466 176.600 0.004 0.000 0.988 154 E CA 2.136 58.539 56.400 0.005 0.000 0.811 154 E CB -1.269 28.434 29.700 0.005 0.000 0.746 154 E HN 0.957 nan 8.360 nan 0.000 0.466 155 E N -0.383 119.820 120.200 0.005 0.000 2.285 155 E HA 0.422 4.772 4.350 -0.000 0.000 0.194 155 E C 1.368 177.970 176.600 0.004 0.000 0.997 155 E CA 1.280 57.682 56.400 0.004 0.000 0.845 155 E CB -0.151 29.552 29.700 0.005 0.000 0.782 155 E HN 1.391 nan 8.360 nan 0.000 0.491 156 G N -1.417 107.386 108.800 0.005 0.000 2.350 156 G HA2 0.309 4.269 3.960 -0.000 0.000 0.282 156 G HA3 0.309 4.269 3.960 -0.000 0.000 0.282 156 G C -1.569 173.335 174.900 0.007 0.000 1.314 156 G CA -0.379 44.723 45.100 0.004 0.000 0.915 156 G HN 0.770 nan 8.290 nan 0.000 0.499 157 L N 0.383 121.610 121.223 0.006 0.000 2.290 157 L HA 0.760 5.100 4.340 -0.000 0.000 0.284 157 L C 0.103 176.981 176.870 0.014 0.000 1.078 157 L CA -0.620 54.226 54.840 0.010 0.000 0.815 157 L CB 0.755 42.819 42.059 0.009 0.000 1.162 157 L HN 1.021 nan 8.230 nan 0.000 0.435 158 C N 5.762 125.074 119.300 0.019 0.000 2.481 158 C HA 0.691 5.151 4.460 -0.000 0.000 0.324 158 C C -0.660 174.349 174.990 0.032 0.000 1.170 158 C CA -0.380 58.653 59.018 0.025 0.000 1.361 158 C CB 1.167 28.921 27.740 0.023 0.000 1.977 158 C HN 0.938 nan 8.230 nan 0.000 0.459 159 Q N 3.657 123.482 119.800 0.042 0.000 2.451 159 Q HA 0.571 4.911 4.340 -0.000 0.000 0.281 159 Q C -1.047 174.989 176.000 0.060 0.000 1.099 159 Q CA -0.774 55.058 55.803 0.049 0.000 0.806 159 Q CB 2.441 31.212 28.738 0.055 0.000 1.419 159 Q HN 0.732 nan 8.270 nan 0.000 0.427 160 I N 1.685 122.290 120.570 0.058 0.000 2.379 160 I HA 0.072 4.242 4.170 -0.000 0.000 0.290 160 I C 0.722 176.888 176.117 0.082 0.000 1.063 160 I CA 0.123 61.461 61.300 0.064 0.000 1.351 160 I CB 1.017 39.046 38.000 0.050 0.000 1.410 160 I HN 0.829 nan 8.210 nan 0.000 0.505 161 A N 6.165 129.049 122.820 0.107 0.000 1.911 161 A HA 0.113 4.433 4.320 -0.000 0.000 0.212 161 A C 0.752 178.373 177.584 0.062 0.000 1.189 161 A CA 0.761 52.891 52.037 0.156 0.000 0.639 161 A CB -0.050 19.087 19.000 0.229 0.000 0.839 161 A HN 0.782 nan 8.150 nan 0.000 0.449 162 N N -0.240 118.501 118.700 0.068 0.000 2.260 162 N HA 0.359 5.099 4.740 -0.000 0.000 0.293 162 N C -2.214 173.344 175.510 0.081 0.000 1.058 162 N CA -0.568 52.516 53.050 0.057 0.000 0.824 162 N CB 1.757 40.320 38.487 0.127 0.000 1.551 162 N HN 0.120 nan 8.380 nan 0.000 0.475 163 D N 1.188 121.639 120.400 0.086 0.000 2.472 163 D HA 0.252 4.892 4.640 -0.000 0.000 0.234 163 D C -0.189 176.213 176.300 0.169 0.000 1.088 163 D CA -0.373 53.687 54.000 0.100 0.000 0.882 163 D CB 0.460 41.301 40.800 0.069 0.000 1.037 163 D HN 0.359 nan 8.370 nan 0.000 0.520 164 N N 2.418 121.226 118.700 0.181 0.000 2.299 164 N HA 0.237 4.977 4.740 -0.000 0.000 0.187 164 N C 0.828 176.484 175.510 0.243 0.000 1.099 164 N CA 0.667 53.873 53.050 0.260 0.000 0.867 164 N CB 0.617 39.214 38.487 0.183 0.000 0.974 164 N HN 0.678 nan 8.380 nan 0.000 0.477 165 G N -0.357 108.537 108.800 0.155 0.000 2.795 165 G HA2 0.088 4.048 3.960 -0.000 0.000 0.664 165 G HA3 0.088 4.048 3.960 -0.000 0.000 0.664 165 G C 0.501 175.454 174.900 0.089 0.000 1.381 165 G CA -0.081 45.087 45.100 0.114 0.000 0.853 165 G HN 0.653 nan 8.290 nan 0.000 0.545 166 G N -1.106 107.733 108.800 0.065 0.000 2.258 166 G HA2 0.343 4.303 3.960 -0.000 0.000 0.274 166 G HA3 0.343 4.303 3.960 -0.000 0.000 0.274 166 G C 2.171 177.097 174.900 0.043 0.000 1.021 166 G CA 1.097 46.227 45.100 0.050 0.000 0.798 166 G HN 3.106 nan 8.290 nan 0.000 0.507 167 G N -1.820 107.007 108.800 0.044 0.000 2.168 167 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 167 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 167 G C 0.184 175.110 174.900 0.042 0.000 0.997 167 G CA 1.004 46.127 45.100 0.039 0.000 0.708 167 G HN 1.156 nan 8.290 nan 0.000 0.520 168 Q N -0.197 119.635 119.800 0.053 0.000 2.340 168 Q HA 0.633 4.973 4.340 -0.000 0.000 0.259 168 Q C -0.060 175.979 176.000 0.065 0.000 0.964 168 Q CA -0.406 55.429 55.803 0.054 0.000 0.900 168 Q CB 1.466 30.235 28.738 0.053 0.000 1.228 168 Q HN 0.312 nan 8.270 nan 0.000 0.449 169 I N 2.873 123.477 120.570 0.057 0.000 2.498 169 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 169 I C -0.441 175.714 176.117 0.062 0.000 1.032 169 I CA -0.849 60.488 61.300 0.062 0.000 1.073 169 I CB 1.974 40.006 38.000 0.053 0.000 1.251 169 I HN 0.300 nan 8.210 nan 0.000 0.426 170 V N 6.429 126.387 119.914 0.074 0.000 2.435 170 V HA 0.509 4.629 4.120 -0.000 0.000 0.290 170 V C 0.261 176.407 176.094 0.086 0.000 1.030 170 V CA -0.619 61.730 62.300 0.081 0.000 0.881 170 V CB 1.944 33.826 31.823 0.098 0.000 0.983 170 V HN 0.612 nan 8.190 nan 0.000 0.445 171 I N 1.669 122.286 120.570 0.078 0.000 2.822 171 I HA 0.959 5.129 4.170 -0.000 0.000 0.312 171 I C -0.086 176.083 176.117 0.086 0.000 1.011 171 I CA -0.330 61.016 61.300 0.076 0.000 1.105 171 I CB 2.148 40.182 38.000 0.055 0.000 1.291 171 I HN 0.591 nan 8.210 nan 0.000 0.474 172 S N 1.246 116.993 115.700 0.079 0.000 2.552 172 S HA 0.876 5.346 4.470 -0.000 0.000 0.272 172 S C -0.532 174.097 174.600 0.048 0.000 1.150 172 S CA 0.256 58.501 58.200 0.075 0.000 0.849 172 S CB 1.485 64.755 63.200 0.116 0.000 1.113 172 S HN 1.629 nan 8.310 nan 0.000 0.458 173 G N 2.174 110.989 108.800 0.024 0.000 2.347 173 G HA2 0.165 4.125 3.960 -0.000 0.000 0.224 173 G HA3 0.165 4.125 3.960 -0.000 0.000 0.224 173 G C -1.708 173.190 174.900 -0.004 0.000 1.318 173 G CA -0.732 44.374 45.100 0.010 0.000 1.016 173 G HN 0.758 nan 8.290 nan 0.000 0.469 174 E N 0.646 120.844 120.200 -0.002 0.000 2.373 174 E HA 0.454 4.804 4.350 -0.000 0.000 0.267 174 E C 1.445 178.043 176.600 -0.005 0.000 1.032 174 E CA 0.140 56.535 56.400 -0.008 0.000 0.889 174 E CB 1.607 31.304 29.700 -0.005 0.000 0.984 174 E HN 0.756 nan 8.360 nan 0.000 0.425 175 A N 3.974 126.788 122.820 -0.009 0.000 1.865 175 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 175 A C 2.302 179.886 177.584 -0.000 0.000 1.191 175 A CA 2.585 54.618 52.037 -0.006 0.000 0.623 175 A CB -0.962 18.032 19.000 -0.010 0.000 0.826 175 A HN 0.659 nan 8.150 nan 0.000 0.444 176 K N -0.627 119.773 120.400 -0.001 0.000 2.063 176 K HA 0.111 4.431 4.320 -0.000 0.000 0.208 176 K C 2.416 179.019 176.600 0.005 0.000 1.048 176 K CA 2.147 58.434 56.287 0.002 0.000 0.928 176 K CB -1.478 31.023 32.500 0.000 0.000 0.713 176 K HN 0.985 nan 8.250 nan 0.000 0.442 177 A N 0.591 123.414 122.820 0.005 0.000 1.877 177 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 177 A C 2.605 180.196 177.584 0.012 0.000 1.186 177 A CA 1.843 53.885 52.037 0.008 0.000 0.620 177 A CB -0.524 18.481 19.000 0.009 0.000 0.822 177 A HN 0.330 nan 8.150 nan 0.000 0.443 178 V N 0.107 120.029 119.914 0.013 0.000 2.343 178 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 178 V C 2.524 178.627 176.094 0.016 0.000 1.051 178 V CA 2.291 64.601 62.300 0.017 0.000 1.036 178 V CB -0.771 31.063 31.823 0.019 0.000 0.654 178 V HN 0.793 nan 8.190 nan 0.000 0.451 179 E N 0.172 120.379 120.200 0.012 0.000 2.085 179 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 179 E C 2.184 178.791 176.600 0.011 0.000 0.994 179 E CA 2.001 58.407 56.400 0.011 0.000 0.801 179 E CB -0.149 29.556 29.700 0.008 0.000 0.743 179 E HN 0.631 nan 8.360 nan 0.000 0.453 180 T N 0.549 115.109 114.554 0.010 0.000 2.746 180 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 180 T C 1.873 176.580 174.700 0.012 0.000 1.039 180 T CA 1.226 63.332 62.100 0.010 0.000 1.142 180 T CB -0.310 68.564 68.868 0.009 0.000 0.866 180 T HN 0.352 nan 8.240 nan 0.000 0.444 181 A N 1.011 123.839 122.820 0.015 0.000 1.940 181 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 181 A C 2.576 180.171 177.584 0.018 0.000 1.176 181 A CA 1.271 53.318 52.037 0.017 0.000 0.631 181 A CB -1.022 17.991 19.000 0.021 0.000 0.814 181 A HN 0.360 nan 8.150 nan 0.000 0.446 182 V N -0.020 119.905 119.914 0.018 0.000 2.295 182 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 182 V C 3.128 179.231 176.094 0.015 0.000 1.049 182 V CA 2.688 64.999 62.300 0.018 0.000 1.024 182 V CB -1.294 30.540 31.823 0.018 0.000 0.648 182 V HN 0.799 nan 8.190 nan 0.000 0.447 183 E N -0.466 119.742 120.200 0.013 0.000 2.077 183 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 183 E C 2.232 178.839 176.600 0.011 0.000 0.989 183 E CA 1.826 58.232 56.400 0.011 0.000 0.800 183 E CB -0.896 28.810 29.700 0.010 0.000 0.746 183 E HN 0.436 nan 8.360 nan 0.000 0.452 184 V N 0.998 120.919 119.914 0.012 0.000 2.343 184 V HA -0.125 3.995 4.120 -0.000 0.000 0.247 184 V C 2.967 179.069 176.094 0.013 0.000 1.051 184 V CA 1.755 64.062 62.300 0.012 0.000 1.036 184 V CB -0.834 30.997 31.823 0.012 0.000 0.654 184 V HN 0.679 nan 8.190 nan 0.000 0.451 185 A N -0.561 122.269 122.820 0.015 0.000 1.908 185 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 185 A C 2.567 180.160 177.584 0.015 0.000 1.181 185 A CA 2.411 54.458 52.037 0.017 0.000 0.627 185 A CB -0.868 18.143 19.000 0.020 0.000 0.818 185 A HN 0.480 nan 8.150 nan 0.000 0.445 186 S N -0.883 114.825 115.700 0.014 0.000 2.368 186 S HA -0.220 4.250 4.470 -0.000 0.000 0.225 186 S C 2.143 176.750 174.600 0.011 0.000 1.030 186 S CA 1.709 59.916 58.200 0.012 0.000 0.999 186 S CB -0.358 62.849 63.200 0.011 0.000 0.844 186 S HN 0.691 nan 8.310 nan 0.000 0.459 187 Q N -0.072 119.734 119.800 0.011 0.000 2.167 187 Q HA 0.024 4.364 4.340 -0.000 0.000 0.202 187 Q C 1.729 177.735 176.000 0.010 0.000 0.970 187 Q CA 0.864 56.672 55.803 0.009 0.000 0.855 187 Q CB -0.005 28.739 28.738 0.009 0.000 0.911 187 Q HN 0.287 nan 8.270 nan 0.000 0.438 188 K N -0.643 119.764 120.400 0.011 0.000 2.525 188 K HA 0.049 4.369 4.320 -0.000 0.000 0.192 188 K C 0.922 177.529 176.600 0.011 0.000 1.029 188 K CA 0.843 57.136 56.287 0.011 0.000 1.029 188 K CB 0.630 33.137 32.500 0.013 0.000 0.814 188 K HN 0.376 nan 8.250 nan 0.000 0.503 189 G N 0.859 109.665 108.800 0.011 0.000 2.134 189 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.209 189 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.209 189 G C 0.224 175.131 174.900 0.013 0.000 0.993 189 G CA -0.030 45.077 45.100 0.011 0.000 0.669 189 G HN 0.458 nan 8.290 nan 0.000 0.519 190 A N -0.134 122.694 122.820 0.014 0.000 2.540 190 A HA 0.615 4.935 4.320 -0.000 0.000 0.239 190 A C 1.608 179.201 177.584 0.014 0.000 1.061 190 A CA 1.819 53.865 52.037 0.016 0.000 0.758 190 A CB 0.248 19.259 19.000 0.018 0.000 0.991 190 A HN 1.775 nan 8.150 nan 0.000 0.502 191 K N 1.956 122.365 120.400 0.015 0.000 2.148 191 K HA 0.022 4.342 4.320 -0.000 0.000 0.204 191 K C 1.113 177.721 176.600 0.013 0.000 1.050 191 K CA 1.965 58.260 56.287 0.013 0.000 0.942 191 K CB -0.081 32.427 32.500 0.013 0.000 0.724 191 K HN 0.877 nan 8.250 nan 0.000 0.446 192 R N -2.206 118.303 120.500 0.015 0.000 2.643 192 R HA 0.606 4.946 4.340 -0.000 0.000 0.269 192 R C -2.094 174.217 176.300 0.018 0.000 1.037 192 R CA -0.063 56.046 56.100 0.015 0.000 0.894 192 R CB 2.327 32.636 30.300 0.015 0.000 1.238 192 R HN 0.337 nan 8.270 nan 0.000 0.459 193 A N 2.947 125.777 122.820 0.017 0.000 2.611 193 A HA 0.463 4.783 4.320 -0.000 0.000 0.282 193 A C -1.642 175.953 177.584 0.019 0.000 1.114 193 A CA -0.497 51.551 52.037 0.020 0.000 0.800 193 A CB 1.354 20.366 19.000 0.019 0.000 1.325 193 A HN 0.310 nan 8.150 nan 0.000 0.411 194 V N 3.438 123.365 119.914 0.022 0.000 2.378 194 V HA 0.394 4.514 4.120 -0.000 0.000 0.288 194 V C -0.146 175.963 176.094 0.024 0.000 1.016 194 V CA -0.573 61.739 62.300 0.021 0.000 0.840 194 V CB 1.374 33.209 31.823 0.020 0.000 0.994 194 V HN 0.852 nan 8.190 nan 0.000 0.431 195 L N 6.331 127.567 121.223 0.022 0.000 2.380 195 L HA 0.413 4.753 4.340 -0.000 0.000 0.273 195 L C -0.290 176.595 176.870 0.025 0.000 1.138 195 L CA 0.498 55.352 54.840 0.023 0.000 0.832 195 L CB 0.662 42.732 42.059 0.018 0.000 1.124 195 L HN 0.578 nan 8.230 nan 0.000 0.454 196 L N 8.031 129.273 121.223 0.030 0.000 2.435 196 L HA 0.371 4.711 4.340 -0.000 0.000 0.253 196 L C -1.536 175.349 176.870 0.025 0.000 1.087 196 L CA -1.032 53.828 54.840 0.033 0.000 0.950 196 L CB 0.961 43.050 42.059 0.051 0.000 1.304 196 L HN 0.560 nan 8.230 nan 0.000 0.453 197 P HA -0.089 nan 4.420 nan 0.000 0.233 197 P C 0.996 178.294 177.300 -0.002 0.000 1.167 197 P CA 0.808 63.911 63.100 0.006 0.000 0.770 197 P CB 0.357 32.060 31.700 0.005 0.000 0.837 198 V N -4.410 115.505 119.914 0.001 0.000 3.427 198 V HA 0.278 4.398 4.120 -0.000 0.000 0.305 198 V C 0.924 177.010 176.094 -0.014 0.000 1.412 198 V CA -0.441 61.853 62.300 -0.009 0.000 1.086 198 V CB -0.619 31.202 31.823 -0.004 0.000 0.964 198 V HN -0.049 nan 8.190 nan 0.000 0.439 199 S N 1.872 117.573 115.700 0.000 0.000 2.562 199 S HA 0.610 5.080 4.470 -0.000 0.000 0.281 199 S C 0.810 175.338 174.600 -0.120 0.000 1.333 199 S CA 0.263 58.464 58.200 0.001 0.000 1.052 199 S CB 0.646 63.892 63.200 0.076 0.000 0.884 199 S HN 1.247 nan 8.310 nan 0.000 0.506 200 A N 5.634 128.277 122.820 -0.295 0.000 2.520 200 A HA 0.341 4.661 4.320 -0.000 0.000 0.235 200 A C -2.016 175.247 177.584 -0.535 0.000 1.065 200 A CA -1.018 50.681 52.037 -0.562 0.000 0.764 200 A CB -0.215 18.155 19.000 -1.050 0.000 1.002 200 A HN 0.732 nan 8.150 nan 0.000 0.502 201 P HA 0.202 nan 4.420 nan 0.000 0.220 201 P C -0.716 176.501 177.300 -0.138 0.000 1.806 201 P CA -0.179 62.822 63.100 -0.165 0.000 0.976 201 P CB -0.644 30.997 31.700 -0.099 0.000 1.952 202 F N 1.282 121.211 119.950 -0.036 0.000 2.595 202 F HA -0.017 4.510 4.527 -0.000 0.000 0.359 202 F C 1.907 177.661 175.800 -0.076 0.000 1.147 202 F CA 0.930 58.849 58.000 -0.135 0.000 1.341 202 F CB -0.442 38.492 39.000 -0.110 0.000 1.104 202 F HN 0.373 nan 8.300 nan 0.000 0.603 203 H N -0.773 118.436 119.070 0.232 0.000 2.791 203 H HA -0.171 4.385 4.556 -0.000 0.000 0.302 203 H C 0.102 175.485 175.328 0.092 0.000 1.198 203 H CA 0.483 56.614 56.048 0.138 0.000 1.145 203 H CB -1.708 28.131 29.762 0.128 0.000 1.385 203 H HN 0.545 nan 8.280 nan 0.000 0.409 204 S N -2.081 113.680 115.700 0.102 0.000 2.704 204 S HA 0.796 5.266 4.470 -0.000 0.000 0.296 204 S C 1.278 175.900 174.600 0.035 0.000 1.138 204 S CA -0.375 57.865 58.200 0.067 0.000 0.875 204 S CB 2.373 65.600 63.200 0.043 0.000 1.151 204 S HN 0.234 nan 8.310 nan 0.000 0.500 205 A N 0.179 123.015 122.820 0.028 0.000 2.070 205 A HA 0.066 4.386 4.320 -0.000 0.000 0.220 205 A C 1.788 179.371 177.584 -0.001 0.000 1.159 205 A CA 1.119 53.165 52.037 0.016 0.000 0.656 205 A CB -1.072 17.937 19.000 0.015 0.000 0.800 205 A HN 0.721 nan 8.150 nan 0.000 0.453 206 L N -0.890 120.325 121.223 -0.012 0.000 2.353 206 L HA -0.074 4.266 4.340 -0.000 0.000 0.220 206 L C 1.945 178.787 176.870 -0.046 0.000 1.133 206 L CA 1.050 55.871 54.840 -0.032 0.000 0.798 206 L CB -0.483 41.549 42.059 -0.044 0.000 0.922 206 L HN 0.314 nan 8.230 nan 0.000 0.445 207 M N -1.330 118.244 119.600 -0.042 0.000 2.628 207 M HA -0.010 4.470 4.480 -0.000 0.000 0.232 207 M C 1.837 178.122 176.300 -0.026 0.000 1.128 207 M CA 0.318 55.587 55.300 -0.052 0.000 1.040 207 M CB -0.696 31.870 32.600 -0.057 0.000 1.608 207 M HN 0.219 nan 8.290 nan 0.000 0.507 208 Q N 1.944 121.734 119.800 -0.016 0.000 2.118 208 Q HA -0.156 4.184 4.340 -0.000 0.000 0.211 208 Q C -0.990 175.005 176.000 -0.009 0.000 0.998 208 Q CA 2.436 58.236 55.803 -0.006 0.000 0.872 208 Q CB -1.326 27.410 28.738 -0.004 0.000 0.925 208 Q HN 0.245 nan 8.270 nan 0.000 0.414 209 P HA -0.120 nan 4.420 nan 0.000 0.216 209 P C 0.534 177.825 177.300 -0.015 0.000 1.150 209 P CA 2.035 65.124 63.100 -0.018 0.000 0.837 209 P CB -0.274 31.411 31.700 -0.026 0.000 0.786 210 A N -0.297 122.512 122.820 -0.018 0.000 1.968 210 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 210 A C 2.265 179.852 177.584 0.005 0.000 1.169 210 A CA 1.557 53.587 52.037 -0.010 0.000 0.638 210 A CB -1.420 17.573 19.000 -0.012 0.000 0.812 210 A HN 0.171 nan 8.150 nan 0.000 0.446 211 A N 0.803 123.630 122.820 0.011 0.000 1.902 211 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 211 A C 1.893 179.490 177.584 0.021 0.000 1.181 211 A CA 1.833 53.886 52.037 0.026 0.000 0.623 211 A CB -0.628 18.388 19.000 0.028 0.000 0.818 211 A HN 0.528 nan 8.150 nan 0.000 0.443 212 N N 0.639 119.346 118.700 0.010 0.000 2.120 212 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 212 N C 1.851 177.364 175.510 0.005 0.000 1.024 212 N CA 1.631 54.685 53.050 0.007 0.000 0.852 212 N CB -0.684 37.804 38.487 0.001 0.000 1.003 212 N HN 0.476 nan 8.380 nan 0.000 0.424 213 A N 1.055 123.874 122.820 -0.001 0.000 1.940 213 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 213 A C 2.133 179.716 177.584 -0.003 0.000 1.176 213 A CA 1.350 53.383 52.037 -0.007 0.000 0.631 213 A CB -0.297 18.694 19.000 -0.015 0.000 0.814 213 A HN 0.102 nan 8.150 nan 0.000 0.446 214 M N -0.657 118.950 119.600 0.011 0.000 2.288 214 M HA -0.019 4.461 4.480 -0.000 0.000 0.266 214 M C 2.001 178.322 176.300 0.035 0.000 1.072 214 M CA 1.535 56.851 55.300 0.027 0.000 1.132 214 M CB -1.107 31.532 32.600 0.066 0.000 1.386 214 M HN 0.564 nan 8.290 nan 0.000 0.432 215 K N 0.482 120.901 120.400 0.032 0.000 2.063 215 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 215 K C 1.725 178.338 176.600 0.021 0.000 1.048 215 K CA 1.473 57.778 56.287 0.030 0.000 0.928 215 K CB 0.073 32.587 32.500 0.024 0.000 0.713 215 K HN 0.220 nan 8.250 nan 0.000 0.442 216 N N 0.513 119.220 118.700 0.011 0.000 2.106 216 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 216 N C 1.657 177.167 175.510 -0.001 0.000 1.029 216 N CA 1.403 54.456 53.050 0.004 0.000 0.848 216 N CB -0.421 38.065 38.487 -0.002 0.000 1.007 216 N HN 0.305 nan 8.380 nan 0.000 0.423 217 A N 0.991 123.806 122.820 -0.009 0.000 1.933 217 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 217 A C 2.313 179.883 177.584 -0.024 0.000 1.175 217 A CA 0.924 52.945 52.037 -0.027 0.000 0.628 217 A CB -0.718 18.254 19.000 -0.048 0.000 0.814 217 A HN 0.233 nan 8.150 nan 0.000 0.444 218 L N -0.637 120.587 121.223 0.001 0.000 2.275 218 L HA -0.082 4.258 4.340 -0.000 0.000 0.215 218 L C 2.284 179.179 176.870 0.042 0.000 1.119 218 L CA 0.432 55.286 54.840 0.024 0.000 0.790 218 L CB -0.350 41.752 42.059 0.073 0.000 0.919 218 L HN 0.360 nan 8.230 nan 0.000 0.443 219 L N -0.407 120.833 121.223 0.028 0.000 2.191 219 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 219 L C 2.276 179.159 176.870 0.023 0.000 1.103 219 L CA 1.645 56.501 54.840 0.027 0.000 0.769 219 L CB -0.542 41.527 42.059 0.018 0.000 0.908 219 L HN 0.440 nan 8.230 nan 0.000 0.438 220 T N -3.456 111.104 114.554 0.011 0.000 3.105 220 T HA 0.232 4.582 4.350 -0.000 0.000 0.253 220 T C 0.207 174.911 174.700 0.007 0.000 1.047 220 T CA -0.195 61.909 62.100 0.005 0.000 0.944 220 T CB -0.326 68.538 68.868 -0.005 0.000 1.016 220 T HN 0.050 nan 8.240 nan 0.000 0.544 221 V N -1.008 118.917 119.914 0.019 0.000 2.715 221 V HA 0.635 4.755 4.120 -0.000 0.000 0.310 221 V C -0.651 175.501 176.094 0.096 0.000 1.054 221 V CA -1.624 60.699 62.300 0.039 0.000 0.928 221 V CB 1.282 33.101 31.823 -0.007 0.000 1.007 221 V HN 0.061 nan 8.190 nan 0.000 0.437 222 N N 3.440 122.199 118.700 0.098 0.000 2.458 222 N HA 0.269 5.009 4.740 -0.000 0.000 0.258 222 N C -0.300 175.315 175.510 0.176 0.000 1.219 222 N CA 0.077 53.190 53.050 0.104 0.000 0.902 222 N CB 0.715 39.246 38.487 0.075 0.000 1.076 222 N HN 0.956 nan 8.380 nan 0.000 0.455 223 K N -0.769 119.701 120.400 0.117 0.000 2.477 223 K HA 0.660 4.980 4.320 -0.000 0.000 0.255 223 K C -1.130 175.454 176.600 -0.027 0.000 0.952 223 K CA -0.797 55.526 56.287 0.061 0.000 0.826 223 K CB 1.609 34.159 32.500 0.084 0.000 1.331 223 K HN 0.215 nan 8.250 nan 0.000 0.437 224 T N 0.528 115.019 114.554 -0.105 0.000 2.909 224 T HA 0.534 4.884 4.350 -0.000 0.000 0.299 224 T C -0.715 173.904 174.700 -0.134 0.000 1.073 224 T CA -0.732 61.313 62.100 -0.091 0.000 0.999 224 T CB 1.684 70.509 68.868 -0.073 0.000 1.098 224 T HN 0.787 nan 8.240 nan 0.000 0.477 225 A N 4.208 126.970 122.820 -0.097 0.000 2.565 225 A HA 0.428 4.748 4.320 -0.000 0.000 0.237 225 A C -2.023 175.494 177.584 -0.112 0.000 1.053 225 A CA -0.707 51.270 52.037 -0.100 0.000 0.755 225 A CB -0.596 18.365 19.000 -0.065 0.000 0.980 225 A HN 0.533 nan 8.150 nan 0.000 0.506 226 P HA 0.053 nan 4.420 nan 0.000 0.271 226 P C 0.654 177.910 177.300 -0.073 0.000 1.218 226 P CA -0.241 62.789 63.100 -0.116 0.000 0.780 226 P CB 0.711 32.341 31.700 -0.117 0.000 0.901 227 I N 2.750 123.281 120.570 -0.066 0.000 2.676 227 I HA -0.105 4.065 4.170 -0.000 0.000 0.259 227 I C 0.710 176.798 176.117 -0.049 0.000 1.194 227 I CA 1.033 62.300 61.300 -0.054 0.000 1.473 227 I CB 0.074 38.042 38.000 -0.053 0.000 1.096 227 I HN 0.250 nan 8.210 nan 0.000 0.443 228 V N -3.454 116.435 119.914 -0.041 0.000 3.040 228 V HA 0.681 4.801 4.120 -0.000 0.000 0.312 228 V C -2.854 173.259 176.094 0.031 0.000 1.115 228 V CA -2.180 60.106 62.300 -0.023 0.000 0.998 228 V CB 1.187 32.974 31.823 -0.060 0.000 1.042 228 V HN -0.187 nan 8.190 nan 0.000 0.433 229 P HA 0.413 nan 4.420 nan 0.000 0.274 229 P C -0.915 176.459 177.300 0.125 0.000 1.231 229 P CA -0.274 62.898 63.100 0.119 0.000 0.790 229 P CB 0.707 32.534 31.700 0.212 0.000 0.951 230 L N 3.550 124.786 121.223 0.021 0.000 2.276 230 L HA 0.309 4.649 4.340 -0.000 0.000 0.286 230 L C -0.517 176.306 176.870 -0.079 0.000 1.061 230 L CA -0.168 54.672 54.840 -0.001 0.000 0.807 230 L CB 0.039 42.064 42.059 -0.056 0.000 1.177 230 L HN 0.165 nan 8.230 nan 0.000 0.429 231 I N 6.113 126.629 120.570 -0.091 0.000 2.311 231 I HA 0.236 4.406 4.170 -0.000 0.000 0.297 231 I C 0.856 176.876 176.117 -0.162 0.000 1.131 231 I CA -0.147 60.998 61.300 -0.258 0.000 1.289 231 I CB -0.322 37.479 38.000 -0.332 0.000 1.446 231 I HN 0.732 nan 8.210 nan 0.000 0.524 232 A N 5.453 128.169 122.820 -0.174 0.000 2.445 232 A HA 0.167 4.487 4.320 -0.000 0.000 0.242 232 A C 1.261 178.793 177.584 -0.086 0.000 1.075 232 A CA -0.168 51.806 52.037 -0.105 0.000 0.777 232 A CB -0.013 18.921 19.000 -0.110 0.000 1.013 232 A HN 0.775 nan 8.150 nan 0.000 0.493 233 N N 0.789 119.473 118.700 -0.027 0.000 2.205 233 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 233 N C 1.299 176.779 175.510 -0.049 0.000 1.015 233 N CA 1.244 54.284 53.050 -0.017 0.000 0.862 233 N CB -0.112 38.361 38.487 -0.024 0.000 0.986 233 N HN 0.452 nan 8.380 nan 0.000 0.429 234 V N 0.055 119.940 119.914 -0.049 0.000 2.599 234 V HA -0.085 4.035 4.120 -0.000 0.000 0.245 234 V C 2.198 178.251 176.094 -0.070 0.000 1.046 234 V CA 1.722 63.996 62.300 -0.043 0.000 1.065 234 V CB 0.145 31.955 31.823 -0.022 0.000 0.703 234 V HN 0.400 nan 8.190 nan 0.000 0.464 235 S N -1.112 114.525 115.700 -0.104 0.000 2.497 235 S HA 0.038 4.508 4.470 -0.000 0.000 0.221 235 S C 0.990 175.468 174.600 -0.204 0.000 1.037 235 S CA 0.613 58.732 58.200 -0.135 0.000 0.920 235 S CB 0.732 63.849 63.200 -0.139 0.000 0.800 235 S HN 0.494 nan 8.310 nan 0.000 0.505 236 V N 2.614 122.375 119.914 -0.253 0.000 5.325 236 V HA -0.193 3.927 4.120 -0.000 0.000 0.291 236 V C -0.039 175.643 176.094 -0.688 0.000 0.541 236 V CA 1.336 63.408 62.300 -0.379 0.000 0.687 236 V CB -2.547 29.129 31.823 -0.245 0.000 0.491 236 V HN 0.809 nan 8.190 nan 0.000 1.145 237 I N -3.525 116.648 120.570 -0.663 0.000 3.074 237 I HA 0.845 5.015 4.170 -0.000 0.000 0.310 237 I C -2.791 172.901 176.117 -0.708 0.000 1.153 237 I CA -2.982 57.795 61.300 -0.872 0.000 0.993 237 I CB 2.602 40.314 38.000 -0.480 0.000 1.237 237 I HN -0.119 nan 8.210 nan 0.000 0.443 238 P HA 0.180 nan 4.420 nan 0.000 0.270 238 P C -1.175 176.020 177.300 -0.176 0.000 1.242 238 P CA 0.276 63.166 63.100 -0.350 0.000 0.768 238 P CB 0.425 32.049 31.700 -0.125 0.000 0.820 239 E N 1.916 122.031 120.200 -0.141 0.000 2.151 239 E HA 0.300 4.650 4.350 -0.000 0.000 0.275 239 E C 0.134 176.694 176.600 -0.067 0.000 0.936 239 E CA -0.450 55.889 56.400 -0.102 0.000 0.777 239 E CB 1.550 31.182 29.700 -0.114 0.000 1.108 239 E HN 0.284 nan 8.360 nan 0.000 0.401 240 S N 1.018 116.685 115.700 -0.054 0.000 2.687 240 S HA 0.005 4.475 4.470 -0.000 0.000 0.247 240 S C 0.073 174.639 174.600 -0.057 0.000 1.050 240 S CA -0.383 57.787 58.200 -0.050 0.000 1.063 240 S CB 0.532 63.717 63.200 -0.025 0.000 1.039 240 S HN 0.417 nan 8.310 nan 0.000 0.580 241 D N 2.849 123.216 120.400 -0.055 0.000 2.316 241 D HA 0.265 4.905 4.640 -0.000 0.000 0.245 241 D C -1.860 174.405 176.300 -0.058 0.000 1.171 241 D CA -2.180 51.790 54.000 -0.049 0.000 0.856 241 D CB 1.577 42.354 40.800 -0.038 0.000 1.090 241 D HN -0.043 nan 8.370 nan 0.000 0.476 242 P HA -0.135 nan 4.420 nan 0.000 0.216 242 P C 1.021 178.302 177.300 -0.033 0.000 1.150 242 P CA 0.910 63.970 63.100 -0.068 0.000 0.837 242 P CB 0.467 32.129 31.700 -0.064 0.000 0.786 243 E N -0.444 119.744 120.200 -0.020 0.000 2.077 243 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 243 E C 2.195 178.789 176.600 -0.010 0.000 0.989 243 E CA 0.968 57.364 56.400 -0.006 0.000 0.800 243 E CB -0.552 29.145 29.700 -0.005 0.000 0.746 243 E HN 0.232 nan 8.360 nan 0.000 0.452 244 R N 0.433 120.919 120.500 -0.023 0.000 2.081 244 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 244 R C 2.524 178.804 176.300 -0.034 0.000 1.131 244 R CA 0.954 57.037 56.100 -0.029 0.000 0.960 244 R CB -0.244 30.032 30.300 -0.039 0.000 0.856 244 R HN 0.107 nan 8.270 nan 0.000 0.436 245 I N 0.527 121.069 120.570 -0.047 0.000 2.208 245 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 245 I C 2.299 178.401 176.117 -0.025 0.000 1.097 245 I CA 1.471 62.735 61.300 -0.060 0.000 1.363 245 I CB -0.279 37.660 38.000 -0.100 0.000 1.051 245 I HN 0.162 nan 8.210 nan 0.000 0.413 246 V N -2.658 117.262 119.914 0.010 0.000 2.427 246 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 246 V C 2.453 178.568 176.094 0.035 0.000 1.051 246 V CA 2.058 64.390 62.300 0.053 0.000 1.048 246 V CB -0.941 30.935 31.823 0.089 0.000 0.666 246 V HN 0.411 nan 8.190 nan 0.000 0.456 247 S N 0.521 116.231 115.700 0.017 0.000 2.368 247 S HA -0.111 4.359 4.470 -0.000 0.000 0.225 247 S C 1.917 176.524 174.600 0.012 0.000 1.030 247 S CA 2.068 60.276 58.200 0.014 0.000 0.999 247 S CB -0.575 62.627 63.200 0.004 0.000 0.844 247 S HN 0.652 nan 8.310 nan 0.000 0.459 248 L N 0.921 122.142 121.223 -0.004 0.000 2.093 248 L HA -0.048 4.291 4.340 -0.000 0.000 0.208 248 L C 2.402 179.276 176.870 0.007 0.000 1.085 248 L CA 0.902 55.736 54.840 -0.010 0.000 0.755 248 L CB -0.495 41.542 42.059 -0.038 0.000 0.904 248 L HN 0.344 nan 8.230 nan 0.000 0.435 249 L N -1.098 120.128 121.223 0.005 0.000 2.083 249 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 249 L C 2.480 179.407 176.870 0.095 0.000 1.083 249 L CA 0.766 55.623 54.840 0.029 0.000 0.752 249 L CB -0.494 41.561 42.059 -0.006 0.000 0.899 249 L HN 0.077 nan 8.230 nan 0.000 0.433 250 V N -0.565 119.394 119.914 0.076 0.000 2.358 250 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 250 V C 2.402 178.538 176.094 0.069 0.000 1.047 250 V CA 1.580 63.925 62.300 0.074 0.000 1.035 250 V CB -0.511 31.344 31.823 0.054 0.000 0.658 250 V HN 0.479 nan 8.190 nan 0.000 0.452 251 Q N -0.572 119.261 119.800 0.055 0.000 2.124 251 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 251 Q C 2.414 178.463 176.000 0.082 0.000 0.977 251 Q CA 1.370 57.205 55.803 0.053 0.000 0.850 251 Q CB -0.265 28.492 28.738 0.032 0.000 0.901 251 Q HN 0.541 nan 8.270 nan 0.000 0.429 252 Q N 0.637 120.496 119.800 0.097 0.000 2.135 252 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 252 Q C 2.047 178.200 176.000 0.255 0.000 0.981 252 Q CA 1.253 57.147 55.803 0.152 0.000 0.856 252 Q CB -0.042 28.780 28.738 0.139 0.000 0.902 252 Q HN 0.294 nan 8.270 nan 0.000 0.425 253 V N 0.682 120.698 119.914 0.171 0.000 2.407 253 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 253 V C 2.222 178.359 176.094 0.071 0.000 1.055 253 V CA 2.207 64.567 62.300 0.101 0.000 1.049 253 V CB -0.791 31.073 31.823 0.068 0.000 0.662 253 V HN 0.586 nan 8.190 nan 0.000 0.455 254 T N -3.144 111.474 114.554 0.107 0.000 3.069 254 T HA 0.421 4.771 4.350 -0.000 0.000 0.252 254 T C 0.629 175.409 174.700 0.133 0.000 1.053 254 T CA 0.469 62.623 62.100 0.089 0.000 0.964 254 T CB 0.467 69.367 68.868 0.054 0.000 1.005 254 T HN 0.466 nan 8.240 nan 0.000 0.532 255 G N 0.624 109.539 108.800 0.192 0.000 2.685 255 G HA2 0.596 4.556 3.960 -0.000 0.000 0.298 255 G HA3 0.596 4.556 3.960 -0.000 0.000 0.298 255 G C -1.121 173.863 174.900 0.139 0.000 1.277 255 G CA -1.398 43.786 45.100 0.140 0.000 0.986 255 G HN 0.403 nan 8.290 nan 0.000 0.487 256 R N -0.127 120.406 120.500 0.056 0.000 2.489 256 R HA 0.270 4.610 4.340 -0.000 0.000 0.287 256 R C -0.471 175.772 176.300 -0.094 0.000 1.053 256 R CA -0.319 55.779 56.100 -0.004 0.000 1.036 256 R CB 0.468 30.776 30.300 0.013 0.000 0.966 256 R HN 0.154 nan 8.270 nan 0.000 0.432 257 V N 6.797 126.581 119.914 -0.216 0.000 2.405 257 V HA 0.130 4.250 4.120 -0.000 0.000 0.264 257 V C 0.696 176.746 176.094 -0.074 0.000 1.048 257 V CA 0.013 62.166 62.300 -0.245 0.000 0.966 257 V CB 0.711 32.236 31.823 -0.495 0.000 1.015 257 V HN 0.764 nan 8.190 nan 0.000 0.477 258 R N 4.869 125.354 120.500 -0.025 0.000 4.496 258 R HA 0.082 4.422 4.340 -0.000 0.000 0.211 258 R C 0.998 177.330 176.300 0.053 0.000 1.738 258 R CA -0.193 55.914 56.100 0.010 0.000 1.528 258 R CB 0.146 30.429 30.300 -0.029 0.000 1.414 258 R HN 0.875 nan 8.270 nan 0.000 0.812 259 W N 2.092 123.345 121.300 -0.078 0.000 2.409 259 W HA -0.127 4.533 4.660 -0.000 0.000 0.299 259 W C 1.768 178.302 176.519 0.025 0.000 1.203 259 W CA 1.103 58.433 57.345 -0.025 0.000 1.298 259 W CB 0.058 29.544 29.460 0.042 0.000 1.127 259 W HN 0.349 nan 8.180 nan 0.000 0.528 260 R N 1.001 121.553 120.500 0.086 0.000 2.094 260 R HA -0.230 4.110 4.340 -0.000 0.000 0.239 260 R C 1.974 178.225 176.300 -0.081 0.000 1.137 260 R CA 2.364 58.468 56.100 0.006 0.000 0.943 260 R CB -0.676 29.657 30.300 0.055 0.000 0.850 260 R HN 0.177 nan 8.270 nan 0.000 0.433 261 E N -0.765 119.400 120.200 -0.058 0.000 2.153 261 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 261 E C 1.890 178.436 176.600 -0.089 0.000 0.988 261 E CA 1.736 58.106 56.400 -0.051 0.000 0.811 261 E CB 0.017 29.700 29.700 -0.030 0.000 0.746 261 E HN 0.424 nan 8.360 nan 0.000 0.466 262 T N 1.323 115.741 114.554 -0.227 0.000 2.708 262 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 262 T C 1.801 176.311 174.700 -0.316 0.000 1.037 262 T CA 0.796 62.696 62.100 -0.334 0.000 1.146 262 T CB -0.040 68.452 68.868 -0.628 0.000 0.865 262 T HN 0.069 nan 8.240 nan 0.000 0.435 263 I N 1.597 121.895 120.570 -0.453 0.000 2.226 263 I HA -0.090 4.080 4.170 -0.000 0.000 0.245 263 I C 2.379 178.424 176.117 -0.119 0.000 1.100 263 I CA 1.338 62.466 61.300 -0.287 0.000 1.374 263 I CB -1.257 36.582 38.000 -0.269 0.000 1.057 263 I HN 0.416 nan 8.210 nan 0.000 0.413 264 E N -0.476 119.671 120.200 -0.089 0.000 2.077 264 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 264 E C 2.098 178.674 176.600 -0.040 0.000 0.989 264 E CA 1.487 57.857 56.400 -0.050 0.000 0.800 264 E CB -0.297 29.385 29.700 -0.030 0.000 0.746 264 E HN 0.567 nan 8.360 nan 0.000 0.452 265 W N 1.500 122.702 121.300 -0.163 0.000 2.355 265 W HA -0.149 4.511 4.660 -0.000 0.000 0.309 265 W C 1.916 178.331 176.519 -0.174 0.000 1.206 265 W CA 1.380 58.623 57.345 -0.170 0.000 1.284 265 W CB -0.175 29.159 29.460 -0.210 0.000 1.145 265 W HN -0.075 nan 8.180 nan 0.000 0.502 266 I N 0.076 120.718 120.570 0.121 0.000 2.163 266 I HA -0.387 3.783 4.170 -0.000 0.000 0.243 266 I C 2.446 178.522 176.117 -0.069 0.000 1.085 266 I CA 1.808 63.142 61.300 0.057 0.000 1.347 266 I CB -0.846 37.222 38.000 0.114 0.000 1.044 266 I HN -0.125 nan 8.210 nan 0.000 0.408 267 S N 0.549 116.201 115.700 -0.080 0.000 2.399 267 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 267 S C 1.977 176.492 174.600 -0.141 0.000 1.022 267 S CA 1.239 59.390 58.200 -0.082 0.000 0.983 267 S CB -0.220 62.939 63.200 -0.067 0.000 0.803 267 S HN 0.557 nan 8.310 nan 0.000 0.480 268 A N 0.863 123.535 122.820 -0.245 0.000 2.251 268 A HA 0.217 4.537 4.320 -0.000 0.000 0.209 268 A C 0.793 178.145 177.584 -0.388 0.000 1.187 268 A CA 0.240 52.102 52.037 -0.292 0.000 0.823 268 A CB -0.108 18.701 19.000 -0.319 0.000 0.846 268 A HN 0.439 nan 8.150 nan 0.000 0.486 269 N N -0.717 117.710 118.700 -0.455 0.000 2.541 269 N HA 0.411 5.151 4.740 -0.000 0.000 0.297 269 N C 0.477 175.936 175.510 -0.084 0.000 1.503 269 N CA 0.668 53.450 53.050 -0.447 0.000 0.919 269 N CB 0.985 38.795 38.487 -1.129 0.000 1.305 269 N HN 0.362 nan 8.380 nan 0.000 0.501 270 G N -0.598 108.164 108.800 -0.064 0.000 2.132 270 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.234 270 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.234 270 G C -0.402 174.512 174.900 0.023 0.000 0.989 270 G CA -0.135 44.959 45.100 -0.010 0.000 0.676 270 G HN 0.234 nan 8.290 nan 0.000 0.522 271 V N 1.208 121.149 119.914 0.045 0.000 2.487 271 V HA 0.546 4.666 4.120 -0.000 0.000 0.298 271 V C 0.563 176.673 176.094 0.025 0.000 1.028 271 V CA -0.153 62.187 62.300 0.067 0.000 0.860 271 V CB 1.883 33.806 31.823 0.166 0.000 0.991 271 V HN 0.473 nan 8.190 nan 0.000 0.427 272 N N 1.523 120.232 118.700 0.014 0.000 2.184 272 N HA 0.095 4.835 4.740 -0.000 0.000 0.206 272 N C -0.012 175.478 175.510 -0.034 0.000 1.151 272 N CA -0.217 52.826 53.050 -0.011 0.000 0.878 272 N CB 0.993 39.471 38.487 -0.015 0.000 1.014 272 N HN 0.505 nan 8.380 nan 0.000 0.512 273 T N 1.219 115.754 114.554 -0.031 0.000 2.949 273 T HA 0.447 4.797 4.350 -0.000 0.000 0.300 273 T C -0.842 173.767 174.700 -0.151 0.000 0.988 273 T CA -0.506 61.506 62.100 -0.147 0.000 0.993 273 T CB 1.568 70.332 68.868 -0.174 0.000 0.984 273 T HN 0.021 nan 8.240 nan 0.000 0.442 274 L N 3.827 124.922 121.223 -0.214 0.000 2.298 274 L HA 0.587 4.927 4.340 -0.000 0.000 0.284 274 L C -0.911 175.831 176.870 -0.212 0.000 1.013 274 L CA -0.813 53.984 54.840 -0.073 0.000 0.824 274 L CB 0.791 42.857 42.059 0.013 0.000 1.221 274 L HN 0.552 nan 8.230 nan 0.000 0.418 275 F N 1.510 121.500 119.950 0.065 0.000 2.404 275 F HA 0.309 4.836 4.527 -0.000 0.000 0.339 275 F C 0.612 176.312 175.800 -0.167 0.000 1.105 275 F CA -0.522 57.422 58.000 -0.092 0.000 1.087 275 F CB 1.384 40.229 39.000 -0.259 0.000 1.143 275 F HN 0.420 nan 8.300 nan 0.000 0.491 276 E N 4.169 124.364 120.200 -0.009 0.000 2.109 276 E HA 0.340 4.690 4.350 -0.000 0.000 0.278 276 E C -1.223 175.252 176.600 -0.209 0.000 0.954 276 E CA -0.583 55.760 56.400 -0.095 0.000 0.779 276 E CB 0.617 30.299 29.700 -0.030 0.000 1.093 276 E HN 0.376 nan 8.360 nan 0.000 0.401 277 I N 5.132 125.456 120.570 -0.409 0.000 2.307 277 I HA 0.491 4.661 4.170 -0.000 0.000 0.289 277 I C 0.971 176.965 176.117 -0.205 0.000 1.021 277 I CA 0.242 61.273 61.300 -0.448 0.000 1.224 277 I CB -0.013 37.489 38.000 -0.830 0.000 1.376 277 I HN 0.910 nan 8.210 nan 0.000 0.470 278 G N 5.290 114.035 108.800 -0.091 0.000 2.317 278 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.196 278 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.196 278 G C -0.576 174.337 174.900 0.022 0.000 1.255 278 G CA -0.324 44.781 45.100 0.009 0.000 1.243 278 G HN 0.584 nan 8.290 nan 0.000 0.535 279 S N 0.952 116.677 115.700 0.043 0.000 2.513 279 S HA 0.647 5.117 4.470 -0.000 0.000 0.276 279 S C 0.753 175.359 174.600 0.010 0.000 1.254 279 S CA 1.468 59.693 58.200 0.041 0.000 1.053 279 S CB 0.195 63.432 63.200 0.061 0.000 0.958 279 S HN 2.617 nan 8.310 nan 0.000 0.491 280 G N 3.759 112.562 108.800 0.006 0.000 2.728 280 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.294 280 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.294 280 G C -0.239 174.652 174.900 -0.016 0.000 1.342 280 G CA 0.041 45.137 45.100 -0.007 0.000 0.866 280 G HN 1.016 nan 8.290 nan 0.000 0.534 281 K N -1.032 119.357 120.400 -0.020 0.000 2.592 281 K HA 0.555 4.875 4.320 -0.000 0.000 0.203 281 K C 1.358 177.944 176.600 -0.024 0.000 1.070 281 K CA 0.379 56.655 56.287 -0.017 0.000 1.062 281 K CB 0.745 33.240 32.500 -0.009 0.000 0.814 281 K HN 0.364 nan 8.250 nan 0.000 0.502 282 V N 1.436 121.323 119.914 -0.046 0.000 2.295 282 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 282 V C 2.171 178.229 176.094 -0.059 0.000 1.049 282 V CA 1.582 63.840 62.300 -0.069 0.000 1.024 282 V CB -0.449 31.301 31.823 -0.122 0.000 0.648 282 V HN 0.388 nan 8.190 nan 0.000 0.447 283 L N -0.375 120.811 121.223 -0.060 0.000 2.141 283 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 283 L C 2.602 179.532 176.870 0.101 0.000 1.094 283 L CA 1.674 56.526 54.840 0.020 0.000 0.763 283 L CB -1.048 41.039 42.059 0.046 0.000 0.908 283 L HN 0.355 nan 8.230 nan 0.000 0.437 284 T N -0.108 114.475 114.554 0.049 0.000 2.746 284 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 284 T C 1.903 176.627 174.700 0.040 0.000 1.039 284 T CA 1.352 63.476 62.100 0.041 0.000 1.142 284 T CB -0.484 68.390 68.868 0.009 0.000 0.866 284 T HN 0.560 nan 8.240 nan 0.000 0.444 285 G N 1.525 110.341 108.800 0.027 0.000 2.440 285 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 285 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 285 G C 1.479 176.409 174.900 0.049 0.000 1.154 285 G CA 0.605 45.721 45.100 0.026 0.000 0.767 285 G HN 0.449 nan 8.290 nan 0.000 0.552 286 L N 0.613 121.883 121.223 0.078 0.000 2.056 286 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 286 L C 3.428 180.382 176.870 0.141 0.000 1.078 286 L CA 0.974 55.892 54.840 0.129 0.000 0.749 286 L CB -0.526 41.657 42.059 0.207 0.000 0.901 286 L HN 0.299 nan 8.230 nan 0.000 0.433 287 A N 0.367 123.278 122.820 0.151 0.000 1.908 287 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 287 A C 2.399 180.015 177.584 0.054 0.000 1.181 287 A CA 1.642 53.744 52.037 0.108 0.000 0.627 287 A CB -0.498 18.561 19.000 0.098 0.000 0.818 287 A HN 0.339 nan 8.150 nan 0.000 0.445 288 R N -0.897 119.628 120.500 0.043 0.000 2.115 288 R HA -0.023 4.317 4.340 -0.000 0.000 0.230 288 R C 2.340 178.654 176.300 0.023 0.000 1.111 288 R CA 1.236 57.349 56.100 0.022 0.000 0.976 288 R CB -0.201 30.107 30.300 0.013 0.000 0.870 288 R HN 0.499 nan 8.270 nan 0.000 0.445 289 R N 0.111 120.633 120.500 0.036 0.000 2.119 289 R HA 0.030 4.370 4.340 -0.000 0.000 0.222 289 R C 2.107 178.426 176.300 0.033 0.000 1.088 289 R CA 0.925 57.045 56.100 0.034 0.000 0.984 289 R CB -0.098 30.226 30.300 0.041 0.000 0.884 289 R HN 0.206 nan 8.270 nan 0.000 0.447 290 I N 0.360 120.954 120.570 0.041 0.000 2.286 290 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 290 I C 0.723 176.846 176.117 0.010 0.000 1.104 290 I CA 0.766 62.083 61.300 0.030 0.000 1.397 290 I CB 0.056 38.076 38.000 0.034 0.000 1.072 290 I HN 0.061 nan 8.210 nan 0.000 0.417 291 N N 0.357 119.061 118.700 0.006 0.000 2.533 291 N HA 0.185 4.925 4.740 -0.000 0.000 0.289 291 N C 0.313 175.820 175.510 -0.006 0.000 1.103 291 N CA 0.111 53.157 53.050 -0.006 0.000 0.877 291 N CB 1.559 40.037 38.487 -0.016 0.000 1.419 291 N HN -0.045 nan 8.380 nan 0.000 0.517 292 K N 1.617 122.013 120.400 -0.006 0.000 2.365 292 K HA -0.028 4.292 4.320 -0.000 0.000 0.199 292 K C 0.753 177.346 176.600 -0.013 0.000 1.045 292 K CA 1.413 57.695 56.287 -0.007 0.000 0.962 292 K CB -0.172 32.325 32.500 -0.005 0.000 0.759 292 K HN 0.580 nan 8.250 nan 0.000 0.469 293 D N -0.197 120.193 120.400 -0.017 0.000 2.327 293 D HA 0.115 4.755 4.640 -0.000 0.000 0.205 293 D C 1.066 177.351 176.300 -0.025 0.000 0.989 293 D CA 0.188 54.176 54.000 -0.020 0.000 0.873 293 D CB -0.169 40.618 40.800 -0.022 0.000 0.955 293 D HN 0.742 nan 8.370 nan 0.000 0.515 294 I N -1.257 119.297 120.570 -0.028 0.000 2.779 294 I HA 0.376 4.546 4.170 -0.000 0.000 0.285 294 I C 0.469 176.557 176.117 -0.048 0.000 1.134 294 I CA -0.850 60.428 61.300 -0.036 0.000 1.398 294 I CB 0.254 38.235 38.000 -0.033 0.000 1.404 294 I HN -0.297 nan 8.210 nan 0.000 0.587 295 K N 4.185 124.542 120.400 -0.071 0.000 2.248 295 K HA 0.787 5.107 4.320 -0.000 0.000 0.281 295 K C -0.387 176.125 176.600 -0.146 0.000 1.054 295 K CA -0.188 56.039 56.287 -0.099 0.000 0.903 295 K CB 1.017 33.450 32.500 -0.112 0.000 1.077 295 K HN 0.983 nan 8.250 nan 0.000 0.474 296 A N 2.881 125.629 122.820 -0.119 0.000 2.319 296 A HA 0.805 5.125 4.320 -0.000 0.000 0.310 296 A C -0.724 176.784 177.584 -0.128 0.000 1.152 296 A CA -0.575 51.388 52.037 -0.123 0.000 0.783 296 A CB 0.401 19.373 19.000 -0.047 0.000 1.184 296 A HN 0.707 nan 8.150 nan 0.000 0.474 297 L N 1.999 123.110 121.223 -0.186 0.000 2.381 297 L HA 0.598 4.938 4.340 -0.000 0.000 0.268 297 L C 0.346 177.201 176.870 -0.025 0.000 0.997 297 L CA -0.808 53.967 54.840 -0.109 0.000 0.818 297 L CB 2.641 44.611 42.059 -0.148 0.000 1.310 297 L HN 0.793 nan 8.230 nan 0.000 0.416 298 T N -0.723 113.833 114.554 0.004 0.000 2.882 298 T HA 0.595 4.945 4.350 -0.000 0.000 0.287 298 T C -0.241 174.472 174.700 0.021 0.000 0.992 298 T CA -0.685 61.419 62.100 0.005 0.000 1.076 298 T CB 1.658 70.525 68.868 -0.002 0.000 0.961 298 T HN 0.255 nan 8.240 nan 0.000 0.490 299 V N 2.549 122.450 119.914 -0.021 0.000 2.380 299 V HA 0.635 4.755 4.120 -0.000 0.000 0.268 299 V C 0.825 176.884 176.094 -0.060 0.000 1.008 299 V CA -0.438 61.831 62.300 -0.052 0.000 0.823 299 V CB 0.614 32.349 31.823 -0.147 0.000 1.053 299 V HN 1.205 nan 8.190 nan 0.000 0.446 300 G N 2.444 111.234 108.800 -0.016 0.000 2.663 300 G HA2 0.241 4.201 3.960 -0.000 0.000 0.200 300 G HA3 0.241 4.201 3.960 -0.000 0.000 0.200 300 G C 0.518 175.439 174.900 0.035 0.000 1.114 300 G CA 0.754 45.859 45.100 0.009 0.000 0.861 300 G HN 0.639 nan 8.290 nan 0.000 0.702 301 T N -2.446 112.129 114.554 0.035 0.000 2.949 301 T HA 0.666 5.016 4.350 -0.000 0.000 0.287 301 T C 1.657 176.406 174.700 0.081 0.000 1.034 301 T CA 0.427 62.565 62.100 0.062 0.000 1.018 301 T CB 1.860 70.759 68.868 0.051 0.000 1.135 301 T HN 0.325 nan 8.240 nan 0.000 0.532 302 A N 0.632 123.541 122.820 0.149 0.000 1.917 302 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 302 A C 2.095 179.752 177.584 0.121 0.000 1.182 302 A CA 2.024 54.191 52.037 0.216 0.000 0.633 302 A CB -1.157 18.027 19.000 0.307 0.000 0.819 302 A HN 0.913 nan 8.150 nan 0.000 0.448 303 E N -0.048 120.203 120.200 0.085 0.000 2.072 303 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 303 E C 1.954 178.583 176.600 0.048 0.000 0.985 303 E CA 1.450 57.886 56.400 0.061 0.000 0.801 303 E CB -0.251 29.477 29.700 0.046 0.000 0.750 303 E HN 0.771 nan 8.360 nan 0.000 0.452 304 E N 0.057 120.282 120.200 0.041 0.000 2.150 304 E HA -0.112 4.237 4.350 -0.000 0.000 0.193 304 E C 2.028 178.640 176.600 0.020 0.000 0.985 304 E CA 0.587 57.009 56.400 0.036 0.000 0.814 304 E CB -0.090 29.627 29.700 0.028 0.000 0.752 304 E HN 0.257 nan 8.360 nan 0.000 0.466 305 I N 1.310 121.878 120.570 -0.004 0.000 2.179 305 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 305 I C 2.408 178.510 176.117 -0.024 0.000 1.088 305 I CA 1.002 62.272 61.300 -0.051 0.000 1.357 305 I CB -0.121 37.821 38.000 -0.097 0.000 1.051 305 I HN 0.042 nan 8.210 nan 0.000 0.409 306 E N 0.824 121.033 120.200 0.015 0.000 2.077 306 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 306 E C 2.319 178.940 176.600 0.034 0.000 0.989 306 E CA 1.535 57.952 56.400 0.029 0.000 0.800 306 E CB -0.356 29.375 29.700 0.051 0.000 0.746 306 E HN 0.505 nan 8.360 nan 0.000 0.452 307 A N 1.319 124.167 122.820 0.047 0.000 1.902 307 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 307 A C 2.408 180.052 177.584 0.099 0.000 1.181 307 A CA 2.129 54.206 52.037 0.068 0.000 0.623 307 A CB -0.558 18.485 19.000 0.071 0.000 0.818 307 A HN 0.270 nan 8.150 nan 0.000 0.443 308 A N -0.322 122.552 122.820 0.090 0.000 1.898 308 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 308 A C 2.142 179.723 177.584 -0.006 0.000 1.181 308 A CA 1.434 53.526 52.037 0.092 0.000 0.620 308 A CB -0.572 18.348 19.000 -0.134 0.000 0.819 308 A HN 0.469 nan 8.150 nan 0.000 0.442 309 L N -1.069 120.141 121.223 -0.023 0.000 2.141 309 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 309 L C 2.767 179.649 176.870 0.021 0.000 1.094 309 L CA 1.534 56.363 54.840 -0.018 0.000 0.763 309 L CB -0.440 41.608 42.059 -0.018 0.000 0.908 309 L HN 0.460 nan 8.230 nan 0.000 0.437 310 R N 0.114 120.639 120.500 0.042 0.000 2.073 310 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 310 R C 2.218 178.561 176.300 0.073 0.000 1.134 310 R CA 1.619 57.750 56.100 0.051 0.000 0.952 310 R CB -0.212 30.119 30.300 0.052 0.000 0.850 310 R HN 0.147 nan 8.270 nan 0.000 0.433 311 V N 1.469 121.455 119.914 0.119 0.000 2.407 311 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 311 V C 2.211 178.404 176.094 0.165 0.000 1.055 311 V CA 1.508 63.908 62.300 0.165 0.000 1.049 311 V CB -0.303 31.687 31.823 0.279 0.000 0.662 311 V HN 0.345 nan 8.190 nan 0.000 0.455 312 L N 0.378 121.685 121.223 0.140 0.000 2.552 312 L HA 0.202 4.542 4.340 -0.000 0.000 0.227 312 L C 1.651 178.547 176.870 0.044 0.000 1.146 312 L CA 0.855 55.748 54.840 0.088 0.000 0.858 312 L CB -0.680 41.386 42.059 0.012 0.000 0.969 312 L HN 0.546 nan 8.230 nan 0.000 0.451 313 G N 0.433 109.257 108.800 0.041 0.000 2.246 313 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.273 313 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.273 313 G C 0.238 175.144 174.900 0.010 0.000 1.055 313 G CA 0.215 45.329 45.100 0.024 0.000 0.851 313 G HN 0.103 nan 8.290 nan 0.000 0.500 314 V N 0.000 119.918 119.914 0.007 0.000 2.409 314 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 314 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 314 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 314 V HN 0.000 nan 8.190 nan 0.000 0.556