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 2px2_1_B DATA FIRST_RESID 5 DATA SEQUENCE GRTLGEQWKE KLNAMGKEEF FSYRKEAILE VDRTEAXXXX XXXXXXXXHP DATA SEQUENCE VSRGTAKLRW LVERRFVQPI GKVVDLGCGR GGWSYYAATM KNVQEVRGYT DATA SEQUENCE KGGPGHEEPM LMQSYGWNIV TMKSGVDVFY KPSEISDTLL CDIGESSPSA DATA SEQUENCE EIEEQRTLRI LEMVSDWLSR GPKEFCIKIL CPYMPKVIEK LESLQRRFGG DATA SEQUENCE GLVRVPLSRN SNHEMYWVSG ASGNIVHAVN MTSQVLIGRM DKKIWKGPKY DATA SEQUENCE EEDVNLGSGT RAV 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 5 G C 0.000 174.914 174.900 0.024 0.000 0.946 5 G CA 0.000 45.111 45.100 0.018 0.000 0.502 6 R N -0.850 119.667 120.500 0.028 0.000 2.797 6 R HA 0.750 5.087 4.340 -0.004 0.000 0.251 6 R C 0.262 176.587 176.300 0.042 0.000 1.107 6 R CA 0.157 56.280 56.100 0.038 0.000 1.084 6 R CB 0.948 31.273 30.300 0.041 0.000 1.205 6 R HN 0.725 nan 8.270 nan 0.000 0.515 7 T N -1.015 113.574 114.554 0.059 0.000 2.860 7 T HA 0.151 4.498 4.350 -0.004 0.000 0.299 7 T C 1.625 176.342 174.700 0.028 0.000 1.045 7 T CA -0.733 61.401 62.100 0.056 0.000 1.071 7 T CB 0.558 69.486 68.868 0.100 0.000 0.985 7 T HN 0.567 nan 8.240 nan 0.000 0.537 8 L N 1.574 122.808 121.223 0.019 0.000 2.042 8 L HA 0.007 4.344 4.340 -0.004 0.000 0.210 8 L C 3.028 179.879 176.870 -0.031 0.000 1.076 8 L CA 1.684 56.532 54.840 0.014 0.000 0.749 8 L CB -1.178 40.896 42.059 0.025 0.000 0.893 8 L HN 1.016 nan 8.230 nan 0.000 0.432 9 G N -0.470 108.218 108.800 -0.187 0.000 2.442 9 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.219 9 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.219 9 G C 1.449 175.936 174.900 -0.687 0.000 1.141 9 G CA 0.650 45.306 45.100 -0.740 0.000 0.763 9 G HN 0.423 nan 8.290 nan 0.000 0.554 10 E N -0.065 119.999 120.200 -0.227 0.000 2.112 10 E HA -0.059 4.288 4.350 -0.004 0.000 0.190 10 E C 2.682 179.289 176.600 0.013 0.000 0.979 10 E CA 0.682 57.090 56.400 0.014 0.000 0.814 10 E CB -0.049 29.719 29.700 0.113 0.000 0.762 10 E HN 0.509 nan 8.360 nan 0.000 0.460 11 Q N -0.250 119.559 119.800 0.016 0.000 2.084 11 Q HA -0.195 4.143 4.340 -0.004 0.000 0.202 11 Q C 1.811 177.829 176.000 0.030 0.000 0.978 11 Q CA 1.489 57.304 55.803 0.020 0.000 0.844 11 Q CB -0.285 28.471 28.738 0.031 0.000 0.898 11 Q HN 0.417 nan 8.270 nan 0.000 0.426 12 W N 2.145 123.383 121.300 -0.103 0.000 2.338 12 W HA -0.267 4.391 4.660 -0.003 0.000 0.304 12 W C 2.074 178.566 176.519 -0.045 0.000 1.212 12 W CA 1.749 59.053 57.345 -0.069 0.000 1.264 12 W CB -0.042 29.385 29.460 -0.055 0.000 1.142 12 W HN -0.079 nan 8.180 nan 0.000 0.512 13 K N 0.783 121.062 120.400 -0.201 0.000 2.026 13 K HA -0.190 4.127 4.320 -0.004 0.000 0.208 13 K C 1.924 178.315 176.600 -0.348 0.000 1.048 13 K CA 2.377 58.400 56.287 -0.440 0.000 0.929 13 K CB -0.628 31.881 32.500 0.015 0.000 0.713 13 K HN 0.349 nan 8.250 nan 0.000 0.439 14 E N 0.279 120.373 120.200 -0.177 0.000 2.058 14 E HA -0.209 4.138 4.350 -0.004 0.000 0.194 14 E C 2.013 178.506 176.600 -0.178 0.000 0.997 14 E CA 1.529 57.848 56.400 -0.135 0.000 0.801 14 E CB -0.100 29.556 29.700 -0.072 0.000 0.746 14 E HN 0.272 nan 8.360 nan 0.000 0.450 15 K N 0.488 120.766 120.400 -0.205 0.000 2.057 15 K HA -0.158 4.160 4.320 -0.004 0.000 0.207 15 K C 2.258 178.688 176.600 -0.284 0.000 1.049 15 K CA 0.794 56.956 56.287 -0.209 0.000 0.931 15 K CB -0.209 32.184 32.500 -0.178 0.000 0.714 15 K HN 0.022 nan 8.250 nan 0.000 0.440 16 L N 2.031 122.982 121.223 -0.453 0.000 2.012 16 L HA -0.217 4.121 4.340 -0.004 0.000 0.210 16 L C 1.624 178.350 176.870 -0.240 0.000 1.073 16 L CA 1.755 56.350 54.840 -0.408 0.000 0.748 16 L CB -0.468 41.179 42.059 -0.687 0.000 0.891 16 L HN 0.169 nan 8.230 nan 0.000 0.431 17 N N -0.074 118.478 118.700 -0.247 0.000 2.223 17 N HA -0.122 4.616 4.740 -0.004 0.000 0.185 17 N C 1.663 177.084 175.510 -0.148 0.000 1.016 17 N CA 1.343 54.285 53.050 -0.179 0.000 0.863 17 N CB -0.377 38.022 38.487 -0.147 0.000 0.983 17 N HN 0.523 nan 8.380 nan 0.000 0.429 18 A N 0.373 123.110 122.820 -0.139 0.000 2.206 18 A HA 0.100 4.417 4.320 -0.004 0.000 0.211 18 A C 1.145 178.670 177.584 -0.098 0.000 1.158 18 A CA 0.084 52.057 52.037 -0.108 0.000 0.761 18 A CB -0.185 18.758 19.000 -0.095 0.000 0.801 18 A HN 0.171 nan 8.150 nan 0.000 0.473 19 M N 0.212 119.751 119.600 -0.103 0.000 2.243 19 M HA 0.315 4.793 4.480 -0.004 0.000 0.341 19 M C 1.026 177.281 176.300 -0.075 0.000 1.130 19 M CA -0.024 55.237 55.300 -0.064 0.000 1.162 19 M CB 0.865 33.462 32.600 -0.004 0.000 1.497 19 M HN 0.324 nan 8.290 nan 0.000 0.456 20 G N 1.443 110.209 108.800 -0.056 0.000 2.599 20 G HA2 0.146 4.104 3.960 -0.004 0.000 0.264 20 G HA3 0.146 4.104 3.960 -0.004 0.000 0.264 20 G C 0.401 175.223 174.900 -0.130 0.000 1.200 20 G CA -0.475 44.572 45.100 -0.088 0.000 0.896 20 G HN 0.772 nan 8.290 nan 0.000 0.536 21 K N -0.686 119.583 120.400 -0.219 0.000 2.097 21 K HA -0.069 4.249 4.320 -0.004 0.000 0.206 21 K C 2.265 178.557 176.600 -0.514 0.000 1.049 21 K CA 1.658 57.678 56.287 -0.446 0.000 0.933 21 K CB -0.024 32.227 32.500 -0.415 0.000 0.717 21 K HN 0.686 nan 8.250 nan 0.000 0.442 22 E N 0.371 120.434 120.200 -0.229 0.000 2.028 22 E HA -0.238 4.109 4.350 -0.004 0.000 0.191 22 E C 1.950 178.510 176.600 -0.067 0.000 0.988 22 E CA 1.239 57.577 56.400 -0.102 0.000 0.799 22 E CB 0.008 29.700 29.700 -0.014 0.000 0.755 22 E HN 0.334 nan 8.360 nan 0.000 0.447 23 E N -0.346 119.839 120.200 -0.026 0.000 2.077 23 E HA -0.219 4.128 4.350 -0.004 0.000 0.193 23 E C 1.964 178.537 176.600 -0.046 0.000 0.989 23 E CA 1.152 57.557 56.400 0.008 0.000 0.800 23 E CB -0.282 29.472 29.700 0.090 0.000 0.746 23 E HN 0.302 nan 8.360 nan 0.000 0.452 24 F N 0.519 120.385 119.950 -0.139 0.000 2.095 24 F HA -0.210 4.316 4.527 -0.003 0.000 0.298 24 F C 1.784 177.607 175.800 0.038 0.000 1.104 24 F CA 1.708 59.669 58.000 -0.064 0.000 1.232 24 F CB -0.475 38.438 39.000 -0.144 0.000 0.987 24 F HN 0.043 nan 8.300 nan 0.000 0.475 25 F N -0.597 119.292 119.950 -0.102 0.000 2.134 25 F HA -0.238 4.287 4.527 -0.004 0.000 0.299 25 F C 2.649 178.214 175.800 -0.392 0.000 1.097 25 F CA 0.838 58.702 58.000 -0.226 0.000 1.264 25 F CB -0.672 38.294 39.000 -0.058 0.000 1.001 25 F HN -0.062 nan 8.300 nan 0.000 0.479 26 S N -0.662 114.845 115.700 -0.321 0.000 2.355 26 S HA -0.231 4.236 4.470 -0.004 0.000 0.222 26 S C 1.691 175.731 174.600 -0.933 0.000 1.031 26 S CA 0.977 58.713 58.200 -0.774 0.000 0.993 26 S CB -0.554 61.800 63.200 -1.410 0.000 0.859 26 S HN 0.440 nan 8.310 nan 0.000 0.453 27 Y N 2.485 122.193 120.300 -0.988 0.000 2.293 27 Y HA -0.021 4.527 4.550 -0.004 0.000 0.291 27 Y C 2.240 177.927 175.900 -0.355 0.000 1.137 27 Y CA 1.160 58.897 58.100 -0.606 0.000 1.202 27 Y CB -0.230 38.059 38.460 -0.286 0.000 0.990 27 Y HN 0.049 nan 8.280 nan 0.000 0.537 28 R N 0.677 120.837 120.500 -0.566 0.000 2.134 28 R HA -0.233 4.105 4.340 -0.004 0.000 0.248 28 R C 1.645 177.697 176.300 -0.412 0.000 1.143 28 R CA 2.433 58.214 56.100 -0.532 0.000 0.957 28 R CB -0.285 29.727 30.300 -0.481 0.000 0.867 28 R HN 0.496 nan 8.270 nan 0.000 0.441 29 K N 0.031 120.221 120.400 -0.349 0.000 2.438 29 K HA 0.118 4.436 4.320 -0.004 0.000 0.205 29 K C -0.238 176.243 176.600 -0.198 0.000 1.033 29 K CA -0.288 55.848 56.287 -0.253 0.000 1.089 29 K CB 0.622 33.002 32.500 -0.201 0.000 0.857 29 K HN -0.201 nan 8.250 nan 0.000 0.522 30 E N 2.031 122.112 120.200 -0.197 0.000 2.498 30 E HA 0.087 4.434 4.350 -0.004 0.000 0.252 30 E C 0.326 176.897 176.600 -0.048 0.000 1.025 30 E CA 1.015 57.407 56.400 -0.013 0.000 0.938 30 E CB 0.250 30.079 29.700 0.214 0.000 0.947 30 E HN 0.411 nan 8.360 nan 0.000 0.478 31 A N 3.421 126.227 122.820 -0.023 0.000 2.816 31 A HA -0.266 4.052 4.320 -0.004 0.000 0.270 31 A C 0.639 178.164 177.584 -0.098 0.000 1.413 31 A CA 1.284 53.296 52.037 -0.042 0.000 0.866 31 A CB -2.769 16.225 19.000 -0.010 0.000 1.032 31 A HN 0.743 nan 8.150 nan 0.000 0.642 32 I N -3.700 116.783 120.570 -0.146 0.000 3.110 32 I HA 0.766 4.933 4.170 -0.004 0.000 0.314 32 I C 0.422 176.421 176.117 -0.196 0.000 1.020 32 I CA -1.222 59.970 61.300 -0.180 0.000 1.169 32 I CB 0.521 38.398 38.000 -0.205 0.000 1.437 32 I HN 0.138 nan 8.210 nan 0.000 0.595 33 L N 1.914 123.014 121.223 -0.205 0.000 2.307 33 L HA 0.512 4.849 4.340 -0.004 0.000 0.282 33 L C -0.421 176.308 176.870 -0.236 0.000 1.051 33 L CA 0.243 54.964 54.840 -0.198 0.000 0.804 33 L CB 1.066 43.031 42.059 -0.156 0.000 1.197 33 L HN 0.825 nan 8.230 nan 0.000 0.431 34 E N 2.555 122.571 120.200 -0.307 0.000 2.321 34 E HA 0.478 4.826 4.350 -0.004 0.000 0.278 34 E C -1.721 174.813 176.600 -0.110 0.000 0.902 34 E CA -0.717 55.506 56.400 -0.296 0.000 0.758 34 E CB 2.007 31.382 29.700 -0.543 0.000 1.213 34 E HN 0.353 nan 8.360 nan 0.000 0.426 35 V N 2.795 122.729 119.914 0.033 0.000 2.686 35 V HA 0.117 4.234 4.120 -0.004 0.000 0.295 35 V C -0.010 176.228 176.094 0.241 0.000 1.057 35 V CA -0.313 62.070 62.300 0.138 0.000 1.012 35 V CB 1.549 33.422 31.823 0.084 0.000 1.006 35 V HN 0.708 nan 8.190 nan 0.000 0.477 36 D N 3.358 123.893 120.400 0.224 0.000 2.453 36 D HA 0.167 4.805 4.640 -0.004 0.000 0.223 36 D C 1.120 177.464 176.300 0.073 0.000 1.183 36 D CA -0.252 53.821 54.000 0.120 0.000 0.933 36 D CB 0.534 41.340 40.800 0.011 0.000 1.038 36 D HN 0.324 nan 8.370 nan 0.000 0.513 37 R N 1.717 122.257 120.500 0.067 0.000 2.193 37 R HA -0.030 4.307 4.340 -0.004 0.000 0.213 37 R C 1.669 177.979 176.300 0.017 0.000 1.055 37 R CA 0.354 56.480 56.100 0.044 0.000 0.995 37 R CB -0.616 29.706 30.300 0.036 0.000 0.893 37 R HN 0.410 nan 8.270 nan 0.000 0.459 38 T N 2.417 116.973 114.554 0.005 0.000 2.635 38 T HA -0.243 4.105 4.350 -0.004 0.000 0.265 38 T C 1.676 176.365 174.700 -0.019 0.000 1.058 38 T CA 2.270 64.360 62.100 -0.016 0.000 1.162 38 T CB -0.209 68.642 68.868 -0.029 0.000 0.859 38 T HN 0.503 nan 8.240 nan 0.000 0.449 39 E N 2.115 122.315 120.200 -0.001 0.000 2.072 39 E HA 0.117 4.464 4.350 -0.004 0.000 0.190 39 E C 1.562 178.161 176.600 -0.001 0.000 0.982 39 E CA 0.829 57.236 56.400 0.013 0.000 0.803 39 E CB -0.522 29.212 29.700 0.056 0.000 0.755 39 E HN 0.575 nan 8.360 nan 0.000 0.453 54 P HA 0.008 nan 4.420 nan 0.000 0.269 54 P C 1.284 178.646 177.300 0.103 0.000 1.209 54 P CA -0.421 62.756 63.100 0.129 0.000 0.776 54 P CB 1.155 32.934 31.700 0.133 0.000 0.876 55 V N -0.192 119.784 119.914 0.104 0.000 2.626 55 V HA -0.033 4.084 4.120 -0.004 0.000 0.252 55 V C 0.669 176.806 176.094 0.072 0.000 1.067 55 V CA 1.391 63.739 62.300 0.081 0.000 1.081 55 V CB -0.753 31.138 31.823 0.114 0.000 0.686 55 V HN 0.493 nan 8.190 nan 0.000 0.468 56 S N -0.282 115.472 115.700 0.091 0.000 2.685 56 S HA 0.581 5.049 4.470 -0.004 0.000 0.282 56 S C 0.430 175.077 174.600 0.078 0.000 1.159 56 S CA -0.513 57.730 58.200 0.072 0.000 0.833 56 S CB 2.022 65.262 63.200 0.066 0.000 1.151 56 S HN 0.571 nan 8.310 nan 0.000 0.485 57 R N 0.229 120.766 120.500 0.061 0.000 2.317 57 R HA 0.255 4.593 4.340 -0.004 0.000 0.208 57 R C 1.562 177.914 176.300 0.086 0.000 0.914 57 R CA 0.501 56.637 56.100 0.060 0.000 1.060 57 R CB -0.542 29.780 30.300 0.037 0.000 1.015 57 R HN 0.618 nan 8.270 nan 0.000 0.498 58 G N 1.217 110.086 108.800 0.115 0.000 2.422 58 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.218 58 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.218 58 G C 1.176 176.300 174.900 0.374 0.000 1.140 58 G CA 1.052 46.290 45.100 0.230 0.000 0.775 58 G HN 0.239 nan 8.290 nan 0.000 0.545 59 T N 1.976 116.679 114.554 0.249 0.000 2.635 59 T HA -0.163 4.184 4.350 -0.004 0.000 0.267 59 T C 2.774 177.415 174.700 -0.098 0.000 1.040 59 T CA 1.798 63.970 62.100 0.120 0.000 1.156 59 T CB -0.499 68.438 68.868 0.115 0.000 0.863 59 T HN 0.381 nan 8.240 nan 0.000 0.430 60 A N 1.430 124.233 122.820 -0.029 0.000 2.019 60 A HA -0.109 4.209 4.320 -0.004 0.000 0.219 60 A C 2.258 179.811 177.584 -0.052 0.000 1.164 60 A CA 1.463 53.467 52.037 -0.055 0.000 0.644 60 A CB -0.436 18.568 19.000 0.007 0.000 0.805 60 A HN 0.504 nan 8.150 nan 0.000 0.449 61 K N -1.032 119.350 120.400 -0.030 0.000 2.057 61 K HA -0.052 4.266 4.320 -0.004 0.000 0.206 61 K C 1.848 178.337 176.600 -0.184 0.000 1.050 61 K CA 1.214 57.459 56.287 -0.069 0.000 0.935 61 K CB -0.308 32.176 32.500 -0.026 0.000 0.715 61 K HN 0.372 nan 8.250 nan 0.000 0.439 62 L N 1.687 122.696 121.223 -0.357 0.000 2.093 62 L HA -0.097 4.240 4.340 -0.004 0.000 0.208 62 L C 2.351 178.935 176.870 -0.476 0.000 1.085 62 L CA 1.522 55.996 54.840 -0.610 0.000 0.755 62 L CB -0.416 41.070 42.059 -0.954 0.000 0.904 62 L HN 0.042 nan 8.230 nan 0.000 0.435 63 R N -1.767 118.348 120.500 -0.643 0.000 2.096 63 R HA -0.257 4.080 4.340 -0.004 0.000 0.235 63 R C 2.286 178.520 176.300 -0.111 0.000 1.127 63 R CA 1.862 57.649 56.100 -0.521 0.000 0.968 63 R CB -0.727 29.278 30.300 -0.492 0.000 0.861 63 R HN 0.529 nan 8.270 nan 0.000 0.440 64 W N 1.011 122.193 121.300 -0.197 0.000 2.358 64 W HA -0.167 4.490 4.660 -0.004 0.000 0.303 64 W C 1.522 178.028 176.519 -0.022 0.000 1.208 64 W CA 1.488 58.780 57.345 -0.089 0.000 1.274 64 W CB -0.129 29.281 29.460 -0.083 0.000 1.138 64 W HN 0.068 nan 8.180 nan 0.000 0.515 65 L N -0.773 120.573 121.223 0.205 0.000 2.072 65 L HA -0.206 4.132 4.340 -0.004 0.000 0.205 65 L C 2.284 179.189 176.870 0.058 0.000 1.079 65 L CA 1.001 55.965 54.840 0.208 0.000 0.752 65 L CB -1.291 40.828 42.059 0.100 0.000 0.906 65 L HN -0.179 nan 8.230 nan 0.000 0.436 66 V N -0.115 119.795 119.914 -0.008 0.000 2.343 66 V HA -0.285 3.832 4.120 -0.004 0.000 0.247 66 V C 2.354 178.408 176.094 -0.066 0.000 1.051 66 V CA 1.794 64.093 62.300 -0.002 0.000 1.036 66 V CB -0.537 31.376 31.823 0.150 0.000 0.654 66 V HN 0.451 nan 8.190 nan 0.000 0.451 67 E N -0.159 119.984 120.200 -0.094 0.000 2.209 67 E HA -0.214 4.133 4.350 -0.004 0.000 0.196 67 E C 2.042 178.486 176.600 -0.260 0.000 0.993 67 E CA 1.029 57.333 56.400 -0.159 0.000 0.819 67 E CB -0.096 29.493 29.700 -0.185 0.000 0.745 67 E HN 0.533 nan 8.360 nan 0.000 0.477 68 R N -0.068 120.221 120.500 -0.352 0.000 2.427 68 R HA 0.210 4.547 4.340 -0.004 0.000 0.262 68 R C -0.156 175.780 176.300 -0.606 0.000 0.943 68 R CA -0.129 55.664 56.100 -0.511 0.000 1.081 68 R CB 0.340 30.246 30.300 -0.656 0.000 1.166 68 R HN 0.017 nan 8.270 nan 0.000 0.534 69 R N -0.579 119.703 120.500 -0.363 0.000 3.516 69 R HA -0.219 4.119 4.340 -0.004 0.000 0.271 69 R C -0.275 175.835 176.300 -0.316 0.000 1.098 69 R CA 0.517 56.443 56.100 -0.290 0.000 0.732 69 R CB -2.034 28.109 30.300 -0.261 0.000 1.152 69 R HN 0.204 nan 8.270 nan 0.000 0.455 70 F N -0.690 119.185 119.950 -0.125 0.000 2.615 70 F HA 0.150 4.675 4.527 -0.004 0.000 0.297 70 F C 1.294 177.008 175.800 -0.143 0.000 1.124 70 F CA 0.615 58.555 58.000 -0.100 0.000 1.451 70 F CB 0.635 39.607 39.000 -0.046 0.000 1.103 70 F HN 0.048 nan 8.300 nan 0.000 0.569 71 V N 0.054 119.975 119.914 0.013 0.000 3.000 71 V HA 0.399 4.516 4.120 -0.004 0.000 0.300 71 V C -1.631 174.411 176.094 -0.087 0.000 1.251 71 V CA -0.530 61.717 62.300 -0.089 0.000 0.972 71 V CB 2.273 34.023 31.823 -0.121 0.000 1.065 71 V HN 0.068 nan 8.190 nan 0.000 0.431 72 Q N 5.988 125.727 119.800 -0.101 0.000 2.932 72 Q HA 0.366 4.703 4.340 -0.004 0.000 0.248 72 Q C -2.728 173.224 176.000 -0.079 0.000 0.982 72 Q CA -1.759 53.992 55.803 -0.085 0.000 0.730 72 Q CB 1.742 30.429 28.738 -0.086 0.000 1.249 72 Q HN 0.519 nan 8.270 nan 0.000 0.476 73 P HA 0.086 nan 4.420 nan 0.000 0.264 73 P C -0.600 176.663 177.300 -0.061 0.000 1.183 73 P CA 0.447 63.506 63.100 -0.068 0.000 0.763 73 P CB 0.747 32.403 31.700 -0.074 0.000 0.807 74 I N 0.673 121.216 120.570 -0.044 0.000 2.918 74 I HA 0.543 4.710 4.170 -0.004 0.000 0.301 74 I C 0.513 176.617 176.117 -0.022 0.000 1.312 74 I CA -0.127 61.151 61.300 -0.036 0.000 1.007 74 I CB 1.813 39.794 38.000 -0.032 0.000 1.281 74 I HN 0.694 nan 8.210 nan 0.000 0.440 75 G N 5.288 114.075 108.800 -0.021 0.000 2.574 75 G HA2 -0.331 3.627 3.960 -0.004 0.000 0.286 75 G HA3 -0.331 3.627 3.960 -0.004 0.000 0.286 75 G C -0.247 174.647 174.900 -0.009 0.000 1.212 75 G CA 0.429 45.523 45.100 -0.011 0.000 0.979 75 G HN 0.871 nan 8.290 nan 0.000 0.557 76 K N 0.199 120.603 120.400 0.006 0.000 2.349 76 K HA 0.480 4.798 4.320 -0.004 0.000 0.289 76 K C -0.049 176.563 176.600 0.019 0.000 1.064 76 K CA -0.420 55.875 56.287 0.013 0.000 0.947 76 K CB 0.463 32.984 32.500 0.035 0.000 1.007 76 K HN 0.455 nan 8.250 nan 0.000 0.478 77 V N 5.420 125.333 119.914 -0.002 0.000 2.407 77 V HA 0.233 4.350 4.120 -0.004 0.000 0.278 77 V C -0.239 175.847 176.094 -0.014 0.000 1.037 77 V CA -0.884 61.413 62.300 -0.005 0.000 0.900 77 V CB 1.474 33.283 31.823 -0.023 0.000 0.983 77 V HN 0.477 nan 8.190 nan 0.000 0.459 78 V N 3.733 123.643 119.914 -0.007 0.000 2.435 78 V HA 0.440 4.557 4.120 -0.004 0.000 0.290 78 V C -0.519 175.522 176.094 -0.088 0.000 1.030 78 V CA -0.407 61.855 62.300 -0.064 0.000 0.881 78 V CB 1.906 33.694 31.823 -0.058 0.000 0.983 78 V HN 0.936 nan 8.190 nan 0.000 0.445 79 D N 4.522 124.857 120.400 -0.108 0.000 2.454 79 D HA 0.389 5.026 4.640 -0.004 0.000 0.247 79 D C -0.590 175.646 176.300 -0.107 0.000 1.129 79 D CA -0.255 53.720 54.000 -0.041 0.000 0.877 79 D CB 0.864 41.673 40.800 0.014 0.000 1.082 79 D HN 0.374 nan 8.370 nan 0.000 0.537 80 L N 3.064 124.197 121.223 -0.151 0.000 2.281 80 L HA 0.496 4.833 4.340 -0.004 0.000 0.285 80 L C 1.327 178.096 176.870 -0.169 0.000 1.074 80 L CA -0.571 54.149 54.840 -0.201 0.000 0.817 80 L CB 1.311 43.156 42.059 -0.356 0.000 1.168 80 L HN 0.743 nan 8.230 nan 0.000 0.434 81 G N 2.247 110.961 108.800 -0.143 0.000 2.324 81 G HA2 -0.272 3.685 3.960 -0.004 0.000 0.292 81 G HA3 -0.272 3.685 3.960 -0.004 0.000 0.292 81 G C 0.785 175.589 174.900 -0.160 0.000 1.079 81 G CA 0.140 45.153 45.100 -0.144 0.000 1.026 81 G HN 0.990 nan 8.290 nan 0.000 0.506 82 C N -0.867 118.366 119.300 -0.112 0.000 2.456 82 C HA 0.491 4.949 4.460 -0.004 0.000 0.279 82 C C 2.722 177.659 174.990 -0.088 0.000 1.427 82 C CA 0.648 59.601 59.018 -0.109 0.000 1.778 82 C CB -1.241 26.447 27.740 -0.087 0.000 1.842 82 C HN 2.443 nan 8.230 nan 0.000 0.531 83 G N 1.636 110.399 108.800 -0.061 0.000 2.651 83 G HA2 -0.360 3.597 3.960 -0.004 0.000 0.315 83 G HA3 -0.360 3.597 3.960 -0.004 0.000 0.315 83 G C 1.060 175.966 174.900 0.011 0.000 1.258 83 G CA 0.863 45.950 45.100 -0.021 0.000 1.002 83 G HN 0.569 nan 8.290 nan 0.000 0.551 84 R N 1.922 122.438 120.500 0.026 0.000 2.235 84 R HA 0.238 4.575 4.340 -0.004 0.000 0.213 84 R C 2.036 178.409 176.300 0.122 0.000 1.059 84 R CA 1.321 57.462 56.100 0.068 0.000 0.997 84 R CB -0.177 30.163 30.300 0.067 0.000 0.884 84 R HN 1.950 nan 8.270 nan 0.000 0.462 85 G N -0.828 108.030 108.800 0.097 0.000 2.148 85 G HA2 -0.189 3.768 3.960 -0.004 0.000 0.157 85 G HA3 -0.189 3.768 3.960 -0.004 0.000 0.157 85 G C 0.810 175.859 174.900 0.249 0.000 1.012 85 G CA -0.026 45.147 45.100 0.122 0.000 0.677 85 G HN 0.422 nan 8.290 nan 0.000 0.506 86 G N 0.283 109.220 108.800 0.228 0.000 2.553 86 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.218 86 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.218 86 G C 1.499 176.660 174.900 0.436 0.000 1.195 86 G CA 1.819 47.103 45.100 0.307 0.000 0.779 86 G HN 0.423 nan 8.290 nan 0.000 0.577 87 W N 1.202 122.563 121.300 0.102 0.000 2.342 87 W HA 0.029 4.686 4.660 -0.004 0.000 0.297 87 W C 3.112 179.692 176.519 0.103 0.000 1.213 87 W CA 1.049 58.458 57.345 0.107 0.000 1.251 87 W CB -1.036 28.455 29.460 0.051 0.000 1.136 87 W HN 0.190 nan 8.180 nan 0.000 0.526 88 S N -1.096 114.751 115.700 0.245 0.000 2.355 88 S HA -0.190 4.278 4.470 -0.004 0.000 0.222 88 S C 1.635 176.224 174.600 -0.018 0.000 1.031 88 S CA 1.354 59.564 58.200 0.016 0.000 0.993 88 S CB -0.629 62.465 63.200 -0.177 0.000 0.859 88 S HN 0.193 nan 8.310 nan 0.000 0.453 89 Y N -0.127 120.271 120.300 0.163 0.000 2.263 89 Y HA -0.057 4.490 4.550 -0.005 0.000 0.292 89 Y C 2.226 178.231 175.900 0.174 0.000 1.130 89 Y CA 0.711 58.903 58.100 0.153 0.000 1.179 89 Y CB -0.817 37.737 38.460 0.157 0.000 0.998 89 Y HN 0.304 nan 8.280 nan 0.000 0.532 90 Y N 0.427 120.865 120.300 0.231 0.000 2.128 90 Y HA -0.299 4.248 4.550 -0.004 0.000 0.284 90 Y C 2.475 178.423 175.900 0.080 0.000 1.154 90 Y CA 1.359 59.540 58.100 0.134 0.000 1.149 90 Y CB -0.802 37.705 38.460 0.078 0.000 0.976 90 Y HN 0.053 nan 8.280 nan 0.000 0.505 91 A N 0.426 123.273 122.820 0.044 0.000 1.948 91 A HA -0.179 4.138 4.320 -0.004 0.000 0.220 91 A C 2.405 179.931 177.584 -0.097 0.000 1.177 91 A CA 2.013 54.005 52.037 -0.075 0.000 0.636 91 A CB -1.512 17.488 19.000 0.000 0.000 0.815 91 A HN 0.623 nan 8.150 nan 0.000 0.449 92 A N -0.468 122.336 122.820 -0.027 0.000 2.070 92 A HA -0.038 4.279 4.320 -0.004 0.000 0.220 92 A C 2.243 179.831 177.584 0.007 0.000 1.159 92 A CA 2.159 54.185 52.037 -0.018 0.000 0.656 92 A CB -1.067 17.957 19.000 0.041 0.000 0.800 92 A HN 0.810 nan 8.150 nan 0.000 0.453 93 T N -3.381 111.176 114.554 0.004 0.000 3.081 93 T HA 0.239 4.587 4.350 -0.004 0.000 0.255 93 T C 0.804 175.479 174.700 -0.041 0.000 1.113 93 T CA -0.123 62.035 62.100 0.095 0.000 1.082 93 T CB -0.339 68.543 68.868 0.025 0.000 0.939 93 T HN 0.152 nan 8.240 nan 0.000 0.506 94 M N 2.040 121.546 119.600 -0.157 0.000 2.245 94 M HA 0.286 4.764 4.480 -0.004 0.000 0.344 94 M C 1.556 177.821 176.300 -0.059 0.000 1.170 94 M CA -0.327 54.882 55.300 -0.151 0.000 1.135 94 M CB 0.794 33.288 32.600 -0.176 0.000 1.574 94 M HN 0.030 nan 8.290 nan 0.000 0.452 95 K N 2.851 123.218 120.400 -0.056 0.000 2.020 95 K HA -0.154 4.164 4.320 -0.004 0.000 0.212 95 K C 0.780 177.365 176.600 -0.025 0.000 1.050 95 K CA 1.960 58.231 56.287 -0.028 0.000 0.929 95 K CB -0.114 32.363 32.500 -0.039 0.000 0.714 95 K HN 0.690 nan 8.250 nan 0.000 0.443 96 N N -0.045 118.632 118.700 -0.039 0.000 2.314 96 N HA 0.030 4.768 4.740 -0.004 0.000 0.200 96 N C -0.620 174.868 175.510 -0.036 0.000 1.135 96 N CA -0.427 52.602 53.050 -0.034 0.000 0.835 96 N CB 0.789 39.255 38.487 -0.035 0.000 0.989 96 N HN -0.130 nan 8.380 nan 0.000 0.478 97 V N 1.399 121.287 119.914 -0.043 0.000 2.583 97 V HA 0.032 4.150 4.120 -0.004 0.000 0.287 97 V C 0.885 176.950 176.094 -0.048 0.000 1.051 97 V CA 0.264 62.536 62.300 -0.047 0.000 1.010 97 V CB 1.600 33.387 31.823 -0.059 0.000 0.988 97 V HN 0.290 nan 8.190 nan 0.000 0.478 98 Q N 2.549 122.322 119.800 -0.045 0.000 2.391 98 Q HA 0.278 4.616 4.340 -0.004 0.000 0.243 98 Q C 0.374 176.337 176.000 -0.061 0.000 0.874 98 Q CA 0.176 55.949 55.803 -0.050 0.000 0.950 98 Q CB 1.348 30.065 28.738 -0.035 0.000 1.103 98 Q HN 0.859 nan 8.270 nan 0.000 0.544 99 E N -0.101 120.065 120.200 -0.057 0.000 2.378 99 E HA 0.364 4.711 4.350 -0.004 0.000 0.283 99 E C -1.844 174.718 176.600 -0.064 0.000 0.979 99 E CA -0.514 55.848 56.400 -0.063 0.000 0.795 99 E CB 2.098 31.771 29.700 -0.044 0.000 1.221 99 E HN -0.123 nan 8.360 nan 0.000 0.428 100 V N 3.211 123.074 119.914 -0.086 0.000 2.483 100 V HA 0.596 4.713 4.120 -0.004 0.000 0.297 100 V C -0.635 175.374 176.094 -0.141 0.000 1.027 100 V CA -0.758 61.481 62.300 -0.102 0.000 0.855 100 V CB 1.504 33.259 31.823 -0.113 0.000 0.995 100 V HN 0.637 nan 8.190 nan 0.000 0.424 101 R N 3.210 123.611 120.500 -0.165 0.000 2.371 101 R HA 0.671 5.009 4.340 -0.004 0.000 0.312 101 R C -0.019 176.017 176.300 -0.440 0.000 0.980 101 R CA -0.063 55.864 56.100 -0.287 0.000 0.867 101 R CB 1.339 31.505 30.300 -0.223 0.000 1.163 101 R HN 0.892 nan 8.270 nan 0.000 0.492 102 G N 2.809 111.334 108.800 -0.458 0.000 2.367 102 G HA2 0.478 4.436 3.960 -0.004 0.000 0.314 102 G HA3 0.478 4.436 3.960 -0.004 0.000 0.314 102 G C -1.419 173.134 174.900 -0.578 0.000 1.130 102 G CA -0.169 44.689 45.100 -0.403 0.000 0.864 102 G HN 0.439 nan 8.290 nan 0.000 0.486 103 Y N -0.362 119.885 120.300 -0.089 0.000 2.442 103 Y HA 0.699 5.247 4.550 -0.004 0.000 0.344 103 Y C 0.433 176.278 175.900 -0.092 0.000 0.976 103 Y CA -0.825 57.228 58.100 -0.077 0.000 1.040 103 Y CB 2.926 41.337 38.460 -0.083 0.000 1.228 103 Y HN 0.647 nan 8.280 nan 0.000 0.451 104 T N 1.319 115.933 114.554 0.101 0.000 2.853 104 T HA 0.265 4.612 4.350 -0.004 0.000 0.311 104 T C 0.421 175.133 174.700 0.020 0.000 1.307 104 T CA -0.767 61.347 62.100 0.023 0.000 1.019 104 T CB 1.223 70.093 68.868 0.003 0.000 1.264 104 T HN 0.792 nan 8.240 nan 0.000 0.497 105 K N 1.697 122.081 120.400 -0.027 0.000 2.062 105 K HA 0.397 4.715 4.320 -0.004 0.000 0.205 105 K C 1.381 177.966 176.600 -0.025 0.000 1.051 105 K CA 0.911 57.169 56.287 -0.049 0.000 0.941 105 K CB -0.794 31.620 32.500 -0.143 0.000 0.719 105 K HN 1.014 nan 8.250 nan 0.000 0.440 106 G N 1.001 109.802 108.800 0.003 0.000 2.575 106 G HA2 -0.013 3.944 3.960 -0.004 0.000 0.267 106 G HA3 -0.013 3.944 3.960 -0.004 0.000 0.267 106 G C 0.468 175.406 174.900 0.063 0.000 1.264 106 G CA 0.280 45.414 45.100 0.057 0.000 0.935 106 G HN 1.175 nan 8.290 nan 0.000 0.568 107 G N -1.284 107.556 108.800 0.067 0.000 2.828 107 G HA2 0.258 4.215 3.960 -0.004 0.000 0.463 107 G HA3 0.258 4.215 3.960 -0.004 0.000 0.463 107 G C -1.674 173.290 174.900 0.105 0.000 1.394 107 G CA 0.588 45.728 45.100 0.067 0.000 0.862 107 G HN 1.542 nan 8.290 nan 0.000 0.540 108 P HA 0.326 nan 4.420 nan 0.000 0.264 108 P C 1.117 178.500 177.300 0.140 0.000 1.193 108 P CA 1.870 65.022 63.100 0.088 0.000 0.763 108 P CB 0.509 32.248 31.700 0.065 0.000 0.810 109 G N 1.122 109.969 108.800 0.079 0.000 2.176 109 G HA2 -0.171 3.787 3.960 -0.004 0.000 0.253 109 G HA3 -0.171 3.787 3.960 -0.004 0.000 0.253 109 G C 0.134 174.939 174.900 -0.158 0.000 0.979 109 G CA -0.151 44.950 45.100 0.001 0.000 0.641 109 G HN 0.757 nan 8.290 nan 0.000 0.530 110 H N 0.101 119.180 119.070 0.015 0.000 2.821 110 H HA 0.461 5.014 4.556 -0.005 0.000 0.373 110 H C -0.553 174.781 175.328 0.010 0.000 1.165 110 H CA -0.797 55.258 56.048 0.012 0.000 1.154 110 H CB 1.649 31.420 29.762 0.015 0.000 1.765 110 H HN 0.222 nan 8.280 nan 0.000 0.549 111 E N 1.890 122.153 120.200 0.105 0.000 2.376 111 E HA 0.039 4.386 4.350 -0.004 0.000 0.266 111 E C -0.112 176.530 176.600 0.069 0.000 1.009 111 E CA -0.008 56.429 56.400 0.061 0.000 0.902 111 E CB 0.627 30.350 29.700 0.037 0.000 0.972 111 E HN 0.268 nan 8.360 nan 0.000 0.439 112 E N 3.651 123.884 120.200 0.055 0.000 2.277 112 E HA 0.257 4.604 4.350 -0.004 0.000 0.274 112 E C -2.206 174.424 176.600 0.050 0.000 1.022 112 E CA -2.442 53.988 56.400 0.051 0.000 0.853 112 E CB 0.375 30.102 29.700 0.046 0.000 1.086 112 E HN 0.250 nan 8.360 nan 0.000 0.397 113 P HA 0.033 nan 4.420 nan 0.000 0.265 113 P C -0.381 176.971 177.300 0.087 0.000 1.193 113 P CA 0.438 63.577 63.100 0.064 0.000 0.765 113 P CB 0.381 32.108 31.700 0.044 0.000 0.823 114 M N 4.368 124.046 119.600 0.130 0.000 2.114 114 M HA 0.288 4.765 4.480 -0.004 0.000 0.332 114 M C -1.052 175.354 176.300 0.176 0.000 1.014 114 M CA -0.785 54.583 55.300 0.113 0.000 0.956 114 M CB 0.509 33.159 32.600 0.084 0.000 1.551 114 M HN 0.161 nan 8.290 nan 0.000 0.427 115 L N 6.278 127.570 121.223 0.115 0.000 2.410 115 L HA 0.299 4.636 4.340 -0.004 0.000 0.273 115 L C -0.245 176.597 176.870 -0.046 0.000 1.144 115 L CA -0.022 54.894 54.840 0.126 0.000 0.863 115 L CB 0.497 42.594 42.059 0.064 0.000 1.140 115 L HN 0.681 nan 8.230 nan 0.000 0.463 116 M N 2.948 122.437 119.600 -0.185 0.000 2.644 116 M HA 0.309 4.787 4.480 -0.004 0.000 0.304 116 M C -0.386 175.667 176.300 -0.413 0.000 1.215 116 M CA -0.410 54.636 55.300 -0.422 0.000 0.871 116 M CB 1.961 34.100 32.600 -0.768 0.000 1.740 116 M HN 0.484 nan 8.290 nan 0.000 0.464 117 Q N 0.873 120.405 119.800 -0.447 0.000 2.404 117 Q HA 0.238 4.575 4.340 -0.004 0.000 0.368 117 Q C -0.078 175.857 176.000 -0.108 0.000 0.939 117 Q CA -0.389 55.037 55.803 -0.628 0.000 1.099 117 Q CB 0.408 28.613 28.738 -0.890 0.000 1.284 117 Q HN 0.771 nan 8.270 nan 0.000 0.421 118 S N -0.726 114.956 115.700 -0.029 0.000 2.608 118 S HA 0.095 4.562 4.470 -0.004 0.000 0.261 118 S C -0.120 174.658 174.600 0.296 0.000 1.314 118 S CA -0.754 57.503 58.200 0.095 0.000 0.992 118 S CB 0.512 63.719 63.200 0.013 0.000 0.935 118 S HN 0.375 nan 8.310 nan 0.000 0.564 119 Y N 1.486 121.874 120.300 0.147 0.000 2.805 119 Y HA 0.320 4.868 4.550 -0.004 0.000 0.331 119 Y C 1.462 177.446 175.900 0.141 0.000 1.241 119 Y CA 1.232 59.412 58.100 0.133 0.000 1.546 119 Y CB -0.592 37.902 38.460 0.057 0.000 1.248 119 Y HN 1.231 nan 8.280 nan 0.000 0.559 120 G N 5.713 114.164 108.800 -0.582 0.000 2.141 120 G HA2 -0.307 3.650 3.960 -0.004 0.000 0.242 120 G HA3 -0.307 3.650 3.960 -0.004 0.000 0.242 120 G C 0.892 175.677 174.900 -0.192 0.000 0.982 120 G CA 0.309 45.091 45.100 -0.530 0.000 0.662 120 G HN 1.038 nan 8.290 nan 0.000 0.527 121 W N 1.955 123.237 121.300 -0.031 0.000 2.364 121 W HA -0.165 4.493 4.660 -0.005 0.000 0.281 121 W C 1.513 178.059 176.519 0.045 0.000 1.219 121 W CA 1.316 58.739 57.345 0.131 0.000 1.220 121 W CB -1.097 28.443 29.460 0.134 0.000 1.127 121 W HN 0.474 nan 8.180 nan 0.000 0.556 122 N N 3.280 121.413 118.700 -0.946 0.000 2.443 122 N HA -0.222 4.516 4.740 -0.004 0.000 0.184 122 N C 1.409 176.695 175.510 -0.373 0.000 1.037 122 N CA 2.034 54.565 53.050 -0.866 0.000 0.896 122 N CB -1.334 36.555 38.487 -0.996 0.000 0.959 122 N HN 0.623 nan 8.380 nan 0.000 0.442 123 I N -3.252 117.161 120.570 -0.261 0.000 4.018 123 I HA 0.313 4.481 4.170 -0.004 0.000 0.337 123 I C -0.461 175.586 176.117 -0.117 0.000 1.327 123 I CA -0.515 60.684 61.300 -0.168 0.000 1.100 123 I CB 0.391 38.293 38.000 -0.163 0.000 1.025 123 I HN -0.267 nan 8.210 nan 0.000 0.396 124 V N 1.969 121.829 119.914 -0.088 0.000 2.432 124 V HA 0.371 4.489 4.120 -0.004 0.000 0.275 124 V C 0.069 176.112 176.094 -0.084 0.000 1.043 124 V CA -0.020 62.206 62.300 -0.124 0.000 0.925 124 V CB 0.992 32.675 31.823 -0.233 0.000 0.985 124 V HN 0.356 nan 8.190 nan 0.000 0.466 125 T N 6.491 120.972 114.554 -0.122 0.000 2.815 125 T HA 0.651 4.999 4.350 -0.004 0.000 0.289 125 T C -0.379 174.218 174.700 -0.171 0.000 1.000 125 T CA -0.382 61.657 62.100 -0.101 0.000 0.958 125 T CB 1.139 69.958 68.868 -0.083 0.000 0.944 125 T HN 0.478 nan 8.240 nan 0.000 0.442 126 M N 2.988 122.510 119.600 -0.130 0.000 2.383 126 M HA 0.482 4.960 4.480 -0.004 0.000 0.325 126 M C -0.350 175.907 176.300 -0.072 0.000 1.092 126 M CA -0.726 54.485 55.300 -0.149 0.000 0.961 126 M CB 2.222 34.755 32.600 -0.113 0.000 1.672 126 M HN 0.257 nan 8.290 nan 0.000 0.438 127 K N 1.587 121.952 120.400 -0.058 0.000 2.413 127 K HA 0.507 4.825 4.320 -0.004 0.000 0.257 127 K C -0.887 175.776 176.600 0.105 0.000 0.946 127 K CA -0.467 55.861 56.287 0.069 0.000 0.823 127 K CB 2.442 35.058 32.500 0.193 0.000 1.109 127 K HN 0.620 nan 8.250 nan 0.000 0.427 128 S N 0.311 116.057 115.700 0.077 0.000 2.693 128 S HA 0.575 5.042 4.470 -0.004 0.000 0.276 128 S C 0.770 175.411 174.600 0.068 0.000 1.192 128 S CA 0.694 58.933 58.200 0.066 0.000 0.994 128 S CB 0.855 64.084 63.200 0.049 0.000 1.012 128 S HN 0.900 nan 8.310 nan 0.000 0.550 129 G N 0.271 109.100 108.800 0.049 0.000 2.160 129 G HA2 -0.163 3.794 3.960 -0.004 0.000 0.244 129 G HA3 -0.163 3.794 3.960 -0.004 0.000 0.244 129 G C -0.346 174.580 174.900 0.044 0.000 1.022 129 G CA 0.147 45.271 45.100 0.040 0.000 0.741 129 G HN 1.002 nan 8.290 nan 0.000 0.508 130 V N 0.802 120.744 119.914 0.046 0.000 2.380 130 V HA 0.394 4.512 4.120 -0.004 0.000 0.286 130 V C -0.439 175.660 176.094 0.008 0.000 1.015 130 V CA -1.003 61.317 62.300 0.033 0.000 0.834 130 V CB 1.787 33.638 31.823 0.048 0.000 1.009 130 V HN 0.340 nan 8.190 nan 0.000 0.428 131 D N 3.774 124.201 120.400 0.045 0.000 2.352 131 D HA 0.123 4.760 4.640 -0.004 0.000 0.245 131 D C 1.242 177.532 176.300 -0.017 0.000 1.224 131 D CA -0.128 53.903 54.000 0.051 0.000 0.879 131 D CB 1.955 42.905 40.800 0.250 0.000 1.057 131 D HN 0.429 nan 8.370 nan 0.000 0.491 132 V N 2.511 122.301 119.914 -0.207 0.000 2.867 132 V HA -0.171 3.946 4.120 -0.004 0.000 0.260 132 V C 1.756 177.704 176.094 -0.243 0.000 1.099 132 V CA 1.011 63.165 62.300 -0.242 0.000 1.122 132 V CB -1.121 30.485 31.823 -0.362 0.000 0.708 132 V HN 0.321 nan 8.190 nan 0.000 0.490 133 F N 0.200 120.021 119.950 -0.216 0.000 2.451 133 F HA 0.110 4.635 4.527 -0.004 0.000 0.299 133 F C 1.671 177.090 175.800 -0.636 0.000 1.101 133 F CA 0.971 58.690 58.000 -0.468 0.000 1.436 133 F CB -0.657 37.922 39.000 -0.701 0.000 1.074 133 F HN 0.284 nan 8.300 nan 0.000 0.553 134 Y N -1.326 119.064 120.300 0.151 0.000 2.588 134 Y HA 0.268 4.815 4.550 -0.005 0.000 0.247 134 Y C 0.591 176.510 175.900 0.032 0.000 1.157 134 Y CA -1.090 57.060 58.100 0.084 0.000 1.215 134 Y CB -0.019 38.480 38.460 0.065 0.000 1.245 134 Y HN -0.328 nan 8.280 nan 0.000 0.534 135 K N 3.763 124.228 120.400 0.108 0.000 2.285 135 K HA 0.287 4.605 4.320 -0.004 0.000 0.286 135 K C -2.731 173.883 176.600 0.022 0.000 1.072 135 K CA -2.362 53.950 56.287 0.041 0.000 0.913 135 K CB 0.303 32.788 32.500 -0.024 0.000 1.067 135 K HN -0.090 nan 8.250 nan 0.000 0.479 136 P HA -0.008 nan 4.420 nan 0.000 0.267 136 P C -0.793 176.274 177.300 -0.388 0.000 1.200 136 P CA -0.251 62.757 63.100 -0.154 0.000 0.772 136 P CB 0.658 32.290 31.700 -0.114 0.000 0.855 137 S N 1.069 116.366 115.700 -0.671 0.000 2.576 137 S HA 0.233 4.700 4.470 -0.004 0.000 0.276 137 S C -0.028 173.994 174.600 -0.963 0.000 1.339 137 S CA -0.401 56.904 58.200 -1.492 0.000 1.039 137 S CB 0.569 62.980 63.200 -1.315 0.000 0.902 137 S HN 0.442 nan 8.310 nan 0.000 0.516 138 E N 1.010 120.536 120.200 -1.122 0.000 2.299 138 E HA 0.506 4.853 4.350 -0.004 0.000 0.260 138 E C -0.535 176.006 176.600 -0.098 0.000 0.944 138 E CA -0.944 55.272 56.400 -0.306 0.000 0.815 138 E CB 1.391 31.120 29.700 0.048 0.000 1.252 138 E HN 0.624 nan 8.360 nan 0.000 0.418 139 I N 1.821 122.399 120.570 0.013 0.000 2.529 139 I HA 0.124 4.291 4.170 -0.004 0.000 0.284 139 I C 0.226 176.433 176.117 0.150 0.000 1.082 139 I CA 0.278 61.619 61.300 0.069 0.000 1.406 139 I CB 0.454 38.479 38.000 0.042 0.000 1.405 139 I HN 0.478 nan 8.210 nan 0.000 0.548 140 S N 3.094 118.889 115.700 0.159 0.000 2.596 140 S HA 0.377 4.844 4.470 -0.004 0.000 0.270 140 S C -0.278 174.383 174.600 0.101 0.000 1.155 140 S CA -0.875 57.411 58.200 0.144 0.000 0.827 140 S CB 2.279 65.594 63.200 0.193 0.000 1.130 140 S HN 0.579 nan 8.310 nan 0.000 0.467 141 D N 0.812 121.255 120.400 0.071 0.000 2.324 141 D HA 0.167 4.805 4.640 -0.004 0.000 0.212 141 D C -0.134 176.194 176.300 0.047 0.000 0.984 141 D CA 1.002 55.032 54.000 0.051 0.000 0.885 141 D CB 0.391 41.209 40.800 0.028 0.000 0.996 141 D HN 0.605 nan 8.370 nan 0.000 0.505 142 T N 1.303 115.884 114.554 0.044 0.000 2.841 142 T HA 0.430 4.777 4.350 -0.004 0.000 0.285 142 T C -0.851 173.877 174.700 0.047 0.000 0.991 142 T CA -0.543 61.577 62.100 0.033 0.000 0.966 142 T CB 2.311 71.179 68.868 0.000 0.000 0.962 142 T HN -0.147 nan 8.240 nan 0.000 0.438 143 L N 4.938 126.199 121.223 0.064 0.000 2.298 143 L HA 0.642 4.979 4.340 -0.004 0.000 0.284 143 L C -1.398 175.512 176.870 0.067 0.000 1.013 143 L CA -0.510 54.353 54.840 0.038 0.000 0.824 143 L CB 0.537 42.609 42.059 0.021 0.000 1.221 143 L HN 0.585 nan 8.230 nan 0.000 0.418 144 L N 5.014 126.281 121.223 0.073 0.000 2.329 144 L HA 0.681 5.019 4.340 -0.004 0.000 0.279 144 L C -0.779 176.214 176.870 0.205 0.000 1.014 144 L CA -0.654 54.328 54.840 0.237 0.000 0.814 144 L CB 1.892 44.158 42.059 0.346 0.000 1.257 144 L HN 0.679 nan 8.230 nan 0.000 0.424 145 C N 1.740 121.231 119.300 0.318 0.000 2.642 145 C HA 0.450 4.908 4.460 -0.004 0.000 0.344 145 C C -0.432 174.620 174.990 0.103 0.000 1.110 145 C CA -0.400 58.675 59.018 0.094 0.000 1.298 145 C CB 1.474 29.206 27.740 -0.014 0.000 1.827 145 C HN 0.924 nan 8.230 nan 0.000 0.467 146 D N 4.031 124.317 120.400 -0.191 0.000 2.720 146 D HA 0.397 5.034 4.640 -0.004 0.000 0.285 146 D C -0.024 176.161 176.300 -0.192 0.000 1.359 146 D CA 0.065 53.870 54.000 -0.324 0.000 0.818 146 D CB 0.016 40.216 40.800 -0.999 0.000 1.108 146 D HN 0.651 nan 8.370 nan 0.000 0.474 147 I N 0.161 120.663 120.570 -0.113 0.000 2.428 147 I HA 0.643 4.810 4.170 -0.004 0.000 0.296 147 I C 0.594 176.698 176.117 -0.021 0.000 0.985 147 I CA -0.392 60.862 61.300 -0.077 0.000 1.260 147 I CB 1.970 39.907 38.000 -0.105 0.000 1.389 147 I HN 0.119 nan 8.210 nan 0.000 0.484 148 G N 4.548 113.355 108.800 0.011 0.000 1.932 148 G HA2 0.075 4.033 3.960 -0.004 0.000 0.260 148 G HA3 0.075 4.033 3.960 -0.004 0.000 0.260 148 G C -1.449 173.479 174.900 0.047 0.000 1.708 148 G CA -0.745 44.375 45.100 0.033 0.000 0.912 148 G HN 0.613 nan 8.290 nan 0.000 0.710 149 E N 1.920 122.160 120.200 0.067 0.000 2.115 149 E HA 0.527 4.875 4.350 -0.004 0.000 0.282 149 E C 1.130 177.766 176.600 0.059 0.000 0.987 149 E CA -0.414 56.028 56.400 0.070 0.000 0.797 149 E CB 0.759 30.515 29.700 0.092 0.000 1.086 149 E HN 0.670 nan 8.360 nan 0.000 0.397 150 S N 3.110 118.847 115.700 0.062 0.000 2.580 150 S HA 0.227 4.694 4.470 -0.004 0.000 0.266 150 S C 0.098 174.732 174.600 0.057 0.000 1.354 150 S CA -0.643 57.601 58.200 0.074 0.000 1.008 150 S CB 1.461 64.720 63.200 0.097 0.000 0.898 150 S HN 0.358 nan 8.310 nan 0.000 0.555 151 S N 0.489 116.225 115.700 0.060 0.000 2.537 151 S HA 0.545 5.012 4.470 -0.004 0.000 0.270 151 S C -2.377 172.249 174.600 0.043 0.000 1.142 151 S CA -1.376 56.847 58.200 0.038 0.000 0.870 151 S CB 1.610 64.827 63.200 0.028 0.000 1.112 151 S HN 0.558 nan 8.310 nan 0.000 0.466 152 P HA -0.007 nan 4.420 nan 0.000 0.220 152 P C 0.536 177.845 177.300 0.016 0.000 1.148 152 P CA 0.593 63.691 63.100 -0.003 0.000 0.803 152 P CB -0.123 31.556 31.700 -0.035 0.000 0.782 153 S N -0.493 115.219 115.700 0.021 0.000 2.448 153 S HA 0.424 4.892 4.470 -0.004 0.000 0.279 153 S C 1.480 176.111 174.600 0.052 0.000 1.195 153 S CA -0.126 58.092 58.200 0.029 0.000 1.051 153 S CB 0.233 63.441 63.200 0.013 0.000 0.948 153 S HN 0.122 nan 8.310 nan 0.000 0.493 154 A N 4.922 127.796 122.820 0.091 0.000 1.978 154 A HA -0.072 4.245 4.320 -0.004 0.000 0.220 154 A C 1.844 179.437 177.584 0.015 0.000 1.170 154 A CA 1.807 53.907 52.037 0.105 0.000 0.636 154 A CB -0.608 18.543 19.000 0.252 0.000 0.810 154 A HN 0.841 nan 8.150 nan 0.000 0.448 155 E N 0.085 120.297 120.200 0.019 0.000 2.072 155 E HA -0.090 4.258 4.350 -0.004 0.000 0.191 155 E C 1.781 178.370 176.600 -0.019 0.000 0.985 155 E CA 1.153 57.551 56.400 -0.005 0.000 0.801 155 E CB -0.362 29.339 29.700 0.002 0.000 0.750 155 E HN 0.703 nan 8.360 nan 0.000 0.452 156 I N 1.052 121.616 120.570 -0.009 0.000 2.179 156 I HA -0.279 3.889 4.170 -0.004 0.000 0.242 156 I C 2.132 178.237 176.117 -0.021 0.000 1.088 156 I CA 1.333 62.625 61.300 -0.013 0.000 1.357 156 I CB -0.287 37.711 38.000 -0.002 0.000 1.051 156 I HN 0.140 nan 8.210 nan 0.000 0.409 157 E N 0.446 120.634 120.200 -0.020 0.000 2.077 157 E HA -0.285 4.063 4.350 -0.004 0.000 0.193 157 E C 2.063 178.615 176.600 -0.079 0.000 0.989 157 E CA 1.189 57.567 56.400 -0.037 0.000 0.800 157 E CB -0.156 29.524 29.700 -0.033 0.000 0.746 157 E HN 0.483 nan 8.360 nan 0.000 0.452 158 E N 0.978 121.118 120.200 -0.101 0.000 2.070 158 E HA -0.278 4.069 4.350 -0.004 0.000 0.197 158 E C 2.288 178.842 176.600 -0.078 0.000 1.004 158 E CA 1.268 57.601 56.400 -0.113 0.000 0.805 158 E CB 0.040 29.680 29.700 -0.099 0.000 0.744 158 E HN 0.142 nan 8.360 nan 0.000 0.451 159 Q N 0.888 120.652 119.800 -0.060 0.000 2.079 159 Q HA -0.197 4.140 4.340 -0.004 0.000 0.200 159 Q C 2.099 178.062 176.000 -0.061 0.000 0.974 159 Q CA 1.474 57.242 55.803 -0.057 0.000 0.840 159 Q CB -0.116 28.591 28.738 -0.051 0.000 0.898 159 Q HN 0.265 nan 8.270 nan 0.000 0.430 160 R N -0.375 120.095 120.500 -0.050 0.000 2.081 160 R HA -0.069 4.268 4.340 -0.004 0.000 0.235 160 R C 2.481 178.776 176.300 -0.010 0.000 1.131 160 R CA 1.937 58.017 56.100 -0.033 0.000 0.960 160 R CB -0.403 29.896 30.300 -0.002 0.000 0.856 160 R HN 0.268 nan 8.270 nan 0.000 0.436 161 T N 1.440 115.978 114.554 -0.027 0.000 2.746 161 T HA -0.066 4.281 4.350 -0.004 0.000 0.267 161 T C 1.809 176.500 174.700 -0.016 0.000 1.039 161 T CA 0.979 63.065 62.100 -0.025 0.000 1.142 161 T CB -0.098 68.726 68.868 -0.073 0.000 0.866 161 T HN 0.124 nan 8.240 nan 0.000 0.444 162 L N 0.369 121.570 121.223 -0.037 0.000 2.141 162 L HA -0.021 4.316 4.340 -0.004 0.000 0.209 162 L C 2.862 179.725 176.870 -0.012 0.000 1.094 162 L CA 1.078 55.900 54.840 -0.031 0.000 0.763 162 L CB -0.419 41.614 42.059 -0.044 0.000 0.908 162 L HN 0.157 nan 8.230 nan 0.000 0.437 163 R N 0.628 121.110 120.500 -0.029 0.000 2.075 163 R HA -0.140 4.197 4.340 -0.004 0.000 0.232 163 R C 2.277 178.649 176.300 0.121 0.000 1.126 163 R CA 1.396 57.465 56.100 -0.051 0.000 0.963 163 R CB -0.141 30.021 30.300 -0.230 0.000 0.858 163 R HN 0.294 nan 8.270 nan 0.000 0.435 164 I N 0.670 121.349 120.570 0.182 0.000 2.252 164 I HA -0.278 3.889 4.170 -0.004 0.000 0.245 164 I C 2.203 178.415 176.117 0.157 0.000 1.102 164 I CA 1.006 62.456 61.300 0.250 0.000 1.385 164 I CB -0.164 37.936 38.000 0.166 0.000 1.064 164 I HN 0.211 nan 8.210 nan 0.000 0.414 165 L N 0.286 121.570 121.223 0.101 0.000 2.127 165 L HA -0.204 4.133 4.340 -0.004 0.000 0.211 165 L C 2.615 179.547 176.870 0.104 0.000 1.089 165 L CA 1.133 56.027 54.840 0.089 0.000 0.757 165 L CB -0.475 41.599 42.059 0.026 0.000 0.899 165 L HN 0.281 nan 8.230 nan 0.000 0.434 166 E N -0.487 119.771 120.200 0.096 0.000 2.107 166 E HA -0.213 4.135 4.350 -0.004 0.000 0.191 166 E C 2.079 178.757 176.600 0.131 0.000 0.982 166 E CA 0.915 57.373 56.400 0.096 0.000 0.809 166 E CB -0.188 29.550 29.700 0.063 0.000 0.756 166 E HN 0.361 nan 8.360 nan 0.000 0.459 167 M N 0.758 120.463 119.600 0.175 0.000 2.117 167 M HA -0.121 4.357 4.480 -0.004 0.000 0.262 167 M C 2.097 178.556 176.300 0.265 0.000 1.065 167 M CA 1.156 56.589 55.300 0.222 0.000 1.114 167 M CB -0.316 32.445 32.600 0.268 0.000 1.361 167 M HN -0.076 nan 8.290 nan 0.000 0.408 168 V N -0.170 119.858 119.914 0.190 0.000 2.358 168 V HA -0.225 3.893 4.120 -0.004 0.000 0.246 168 V C 2.584 178.753 176.094 0.124 0.000 1.047 168 V CA 1.940 64.333 62.300 0.154 0.000 1.035 168 V CB -0.811 31.064 31.823 0.086 0.000 0.658 168 V HN 0.587 nan 8.190 nan 0.000 0.452 169 S N -0.250 115.519 115.700 0.114 0.000 2.387 169 S HA -0.261 4.207 4.470 -0.004 0.000 0.230 169 S C 1.723 176.381 174.600 0.097 0.000 1.035 169 S CA 1.987 60.249 58.200 0.103 0.000 1.014 169 S CB -0.437 62.879 63.200 0.194 0.000 0.836 169 S HN 0.671 nan 8.310 nan 0.000 0.466 170 D N -0.214 120.247 120.400 0.103 0.000 2.117 170 D HA -0.073 4.564 4.640 -0.004 0.000 0.198 170 D C 1.480 177.751 176.300 -0.049 0.000 0.982 170 D CA 0.922 54.933 54.000 0.018 0.000 0.828 170 D CB -0.433 40.342 40.800 -0.042 0.000 0.967 170 D HN 0.593 nan 8.370 nan 0.000 0.464 171 W N 1.066 122.336 121.300 -0.050 0.000 2.388 171 W HA 0.048 4.705 4.660 -0.005 0.000 0.294 171 W C 2.273 178.722 176.519 -0.117 0.000 1.212 171 W CA 0.318 57.624 57.345 -0.064 0.000 1.271 171 W CB -0.456 28.966 29.460 -0.063 0.000 1.126 171 W HN -0.049 nan 8.180 nan 0.000 0.535 172 L N 0.339 121.535 121.223 -0.045 0.000 2.291 172 L HA -0.151 4.186 4.340 -0.004 0.000 0.214 172 L C 2.582 179.374 176.870 -0.129 0.000 1.120 172 L CA 1.414 56.036 54.840 -0.363 0.000 0.799 172 L CB -0.914 40.438 42.059 -1.179 0.000 0.925 172 L HN 0.029 nan 8.230 nan 0.000 0.446 173 S N -0.322 115.418 115.700 0.066 0.000 2.453 173 S HA -0.093 4.375 4.470 -0.004 0.000 0.231 173 S C 1.778 176.450 174.600 0.121 0.000 1.005 173 S CA 0.299 58.627 58.200 0.214 0.000 0.949 173 S CB -0.137 63.161 63.200 0.164 0.000 0.774 173 S HN 0.349 nan 8.310 nan 0.000 0.510 174 R N 1.135 121.670 120.500 0.058 0.000 2.320 174 R HA 0.306 4.644 4.340 -0.004 0.000 0.211 174 R C 1.538 177.881 176.300 0.073 0.000 0.931 174 R CA 0.533 56.656 56.100 0.040 0.000 1.071 174 R CB -1.029 29.265 30.300 -0.010 0.000 1.025 174 R HN 0.665 nan 8.270 nan 0.000 0.495 175 G N 0.918 109.780 108.800 0.102 0.000 2.179 175 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.220 175 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.220 175 G C -2.167 172.797 174.900 0.107 0.000 0.990 175 G CA -0.645 44.522 45.100 0.112 0.000 0.646 175 G HN 0.255 nan 8.290 nan 0.000 0.517 176 P HA 0.290 nan 4.420 nan 0.000 0.267 176 P C 0.571 177.950 177.300 0.131 0.000 1.209 176 P CA 0.268 63.429 63.100 0.102 0.000 0.763 176 P CB 0.713 32.474 31.700 0.102 0.000 0.816 177 K N 1.061 121.522 120.400 0.102 0.000 2.393 177 K HA 0.100 4.417 4.320 -0.004 0.000 0.193 177 K C 0.436 177.048 176.600 0.020 0.000 1.026 177 K CA 0.367 56.712 56.287 0.098 0.000 1.064 177 K CB 0.476 33.014 32.500 0.065 0.000 0.833 177 K HN 0.464 nan 8.250 nan 0.000 0.521 178 E N 1.071 121.272 120.200 0.000 0.000 2.171 178 E HA 0.335 4.683 4.350 -0.004 0.000 0.271 178 E C -0.763 175.815 176.600 -0.036 0.000 0.916 178 E CA -0.610 55.721 56.400 -0.114 0.000 0.774 178 E CB 1.412 31.058 29.700 -0.090 0.000 1.128 178 E HN -0.015 nan 8.360 nan 0.000 0.403 179 F N -0.684 119.176 119.950 -0.150 0.000 2.668 179 F HA 0.641 5.166 4.527 -0.004 0.000 0.309 179 F C -1.168 174.524 175.800 -0.180 0.000 1.117 179 F CA -1.380 56.503 58.000 -0.194 0.000 0.951 179 F CB 1.255 40.059 39.000 -0.328 0.000 1.323 179 F HN 0.369 nan 8.300 nan 0.000 0.451 180 C N 4.658 124.065 119.300 0.178 0.000 2.789 180 C HA 0.794 5.251 4.460 -0.004 0.000 0.367 180 C C -1.829 173.376 174.990 0.358 0.000 1.062 180 C CA -0.389 58.733 59.018 0.174 0.000 1.297 180 C CB -0.287 27.410 27.740 -0.072 0.000 1.794 180 C HN 0.696 nan 8.230 nan 0.000 0.474 181 I N 4.955 125.783 120.570 0.430 0.000 2.466 181 I HA 0.416 4.583 4.170 -0.004 0.000 0.289 181 I C 0.092 176.440 176.117 0.385 0.000 1.026 181 I CA -0.560 60.972 61.300 0.387 0.000 1.078 181 I CB 1.575 39.759 38.000 0.308 0.000 1.249 181 I HN 0.687 nan 8.210 nan 0.000 0.429 182 K N 6.145 126.707 120.400 0.270 0.000 2.379 182 K HA 0.313 4.630 4.320 -0.004 0.000 0.284 182 K C -0.665 175.886 176.600 -0.081 0.000 1.044 182 K CA -0.353 55.856 56.287 -0.130 0.000 0.974 182 K CB 0.649 33.068 32.500 -0.136 0.000 0.962 182 K HN 0.385 nan 8.250 nan 0.000 0.474 183 I N 7.478 127.955 120.570 -0.155 0.000 2.307 183 I HA -0.014 4.154 4.170 -0.004 0.000 0.287 183 I C 1.052 177.097 176.117 -0.120 0.000 1.054 183 I CA -0.349 60.901 61.300 -0.083 0.000 1.218 183 I CB 0.476 38.450 38.000 -0.043 0.000 1.398 183 I HN 0.764 nan 8.210 nan 0.000 0.475 184 L N 6.665 127.837 121.223 -0.086 0.000 1.989 184 L HA -0.105 4.232 4.340 -0.004 0.000 0.211 184 L C 1.088 177.917 176.870 -0.069 0.000 1.071 184 L CA 2.015 56.819 54.840 -0.059 0.000 0.749 184 L CB 0.044 42.087 42.059 -0.028 0.000 0.890 184 L HN 0.729 nan 8.230 nan 0.000 0.431 185 C N 1.513 120.720 119.300 -0.156 0.000 3.002 185 C HA 0.514 4.971 4.460 -0.004 0.000 0.248 185 C C -1.588 173.142 174.990 -0.433 0.000 1.153 185 C CA -1.313 57.490 59.018 -0.358 0.000 1.502 185 C CB 0.102 27.600 27.740 -0.404 0.000 1.805 185 C HN 0.427 nan 8.230 nan 0.000 0.450 186 P HA 0.003 nan 4.420 nan 0.000 0.249 186 P C 0.481 177.667 177.300 -0.189 0.000 1.229 186 P CA 0.830 63.810 63.100 -0.200 0.000 0.788 186 P CB -0.313 31.343 31.700 -0.073 0.000 1.072 187 Y N -3.349 116.797 120.300 -0.257 0.000 2.482 187 Y HA 0.385 4.931 4.550 -0.005 0.000 0.270 187 Y C 1.018 176.853 175.900 -0.109 0.000 1.152 187 Y CA -0.733 57.235 58.100 -0.220 0.000 1.292 187 Y CB -0.707 37.549 38.460 -0.340 0.000 1.070 187 Y HN -0.264 nan 8.280 nan 0.000 0.528 188 M N 2.129 121.602 119.600 -0.210 0.000 2.249 188 M HA 0.231 4.708 4.480 -0.004 0.000 0.351 188 M C -1.661 174.605 176.300 -0.057 0.000 1.180 188 M CA -2.518 52.721 55.300 -0.101 0.000 1.127 188 M CB 0.975 33.467 32.600 -0.181 0.000 1.546 188 M HN -0.079 nan 8.290 nan 0.000 0.461 189 P HA -0.163 nan 4.420 nan 0.000 0.215 189 P C 0.842 178.123 177.300 -0.032 0.000 1.157 189 P CA 1.790 64.883 63.100 -0.013 0.000 0.874 189 P CB 0.144 31.845 31.700 0.001 0.000 0.790 190 K N -0.839 119.536 120.400 -0.041 0.000 2.148 190 K HA -0.049 4.268 4.320 -0.004 0.000 0.204 190 K C 1.936 178.498 176.600 -0.064 0.000 1.050 190 K CA 1.017 57.276 56.287 -0.046 0.000 0.942 190 K CB -0.702 31.772 32.500 -0.043 0.000 0.724 190 K HN 0.014 nan 8.250 nan 0.000 0.446 191 V N 1.659 121.521 119.914 -0.087 0.000 2.307 191 V HA -0.225 3.892 4.120 -0.004 0.000 0.245 191 V C 2.145 178.176 176.094 -0.105 0.000 1.045 191 V CA 1.539 63.775 62.300 -0.107 0.000 1.024 191 V CB -0.382 31.354 31.823 -0.145 0.000 0.651 191 V HN 0.253 nan 8.190 nan 0.000 0.449 192 I N 0.034 120.553 120.570 -0.085 0.000 2.208 192 I HA -0.276 3.891 4.170 -0.004 0.000 0.245 192 I C 2.619 178.694 176.117 -0.069 0.000 1.097 192 I CA 1.766 63.024 61.300 -0.070 0.000 1.363 192 I CB -0.400 37.579 38.000 -0.036 0.000 1.051 192 I HN 0.413 nan 8.210 nan 0.000 0.413 193 E N 0.482 120.649 120.200 -0.055 0.000 2.077 193 E HA -0.289 4.059 4.350 -0.004 0.000 0.193 193 E C 2.076 178.637 176.600 -0.065 0.000 0.989 193 E CA 1.166 57.537 56.400 -0.048 0.000 0.800 193 E CB -0.109 29.570 29.700 -0.035 0.000 0.746 193 E HN 0.220 nan 8.360 nan 0.000 0.452 194 K N 1.515 121.869 120.400 -0.077 0.000 2.057 194 K HA -0.098 4.219 4.320 -0.004 0.000 0.206 194 K C 1.969 178.481 176.600 -0.146 0.000 1.050 194 K CA 0.937 57.172 56.287 -0.087 0.000 0.935 194 K CB -0.400 32.054 32.500 -0.077 0.000 0.715 194 K HN 0.051 nan 8.250 nan 0.000 0.439 195 L N 0.641 121.746 121.223 -0.196 0.000 1.970 195 L HA -0.235 4.102 4.340 -0.004 0.000 0.212 195 L C 2.371 179.084 176.870 -0.262 0.000 1.071 195 L CA 1.967 56.611 54.840 -0.326 0.000 0.751 195 L CB -0.544 41.342 42.059 -0.288 0.000 0.889 195 L HN 0.320 nan 8.230 nan 0.000 0.432 196 E N -0.153 119.961 120.200 -0.144 0.000 2.097 196 E HA -0.254 4.094 4.350 -0.004 0.000 0.196 196 E C 2.244 178.810 176.600 -0.056 0.000 1.000 196 E CA 1.781 58.135 56.400 -0.077 0.000 0.804 196 E CB -0.128 29.547 29.700 -0.043 0.000 0.740 196 E HN 0.595 nan 8.360 nan 0.000 0.454 197 S N 0.550 116.213 115.700 -0.062 0.000 2.406 197 S HA -0.059 4.408 4.470 -0.004 0.000 0.228 197 S C 2.057 176.643 174.600 -0.024 0.000 1.020 197 S CA 0.464 58.641 58.200 -0.038 0.000 0.965 197 S CB -0.318 62.863 63.200 -0.032 0.000 0.798 197 S HN 0.150 nan 8.310 nan 0.000 0.488 198 L N 1.161 122.352 121.223 -0.053 0.000 2.056 198 L HA -0.086 4.251 4.340 -0.004 0.000 0.207 198 L C 3.172 180.159 176.870 0.195 0.000 1.078 198 L CA 1.708 56.580 54.840 0.053 0.000 0.749 198 L CB -0.581 41.339 42.059 -0.233 0.000 0.901 198 L HN 0.460 nan 8.230 nan 0.000 0.433 199 Q N 0.339 120.158 119.800 0.031 0.000 2.096 199 Q HA -0.238 4.100 4.340 -0.004 0.000 0.204 199 Q C 2.314 178.435 176.000 0.200 0.000 0.982 199 Q CA 1.561 57.496 55.803 0.221 0.000 0.850 199 Q CB 0.067 28.862 28.738 0.094 0.000 0.901 199 Q HN 0.388 nan 8.270 nan 0.000 0.422 200 R N -0.285 120.267 120.500 0.087 0.000 2.096 200 R HA -0.136 4.201 4.340 -0.004 0.000 0.235 200 R C 2.484 178.789 176.300 0.009 0.000 1.127 200 R CA 1.634 57.763 56.100 0.047 0.000 0.968 200 R CB -0.194 30.110 30.300 0.006 0.000 0.861 200 R HN 0.217 nan 8.270 nan 0.000 0.440 201 R N -0.522 119.945 120.500 -0.054 0.000 2.090 201 R HA -0.014 4.323 4.340 -0.004 0.000 0.219 201 R C 0.727 176.795 176.300 -0.386 0.000 1.100 201 R CA 1.145 57.057 56.100 -0.312 0.000 0.991 201 R CB 0.267 30.253 30.300 -0.524 0.000 0.893 201 R HN 0.122 nan 8.270 nan 0.000 0.443 202 F N -0.430 119.667 119.950 0.245 0.000 2.746 202 F HA 0.418 4.943 4.527 -0.005 0.000 0.320 202 F C 1.006 177.058 175.800 0.420 0.000 1.097 202 F CA 0.384 58.561 58.000 0.296 0.000 1.195 202 F CB 1.144 40.297 39.000 0.254 0.000 1.056 202 F HN 0.317 nan 8.300 nan 0.000 0.562 203 G N 0.540 109.678 108.800 0.562 0.000 2.542 203 G HA2 0.281 4.239 3.960 -0.004 0.000 0.235 203 G HA3 0.281 4.239 3.960 -0.004 0.000 0.235 203 G C 0.444 175.763 174.900 0.699 0.000 1.286 203 G CA -0.339 45.048 45.100 0.479 0.000 0.904 203 G HN 1.277 nan 8.290 nan 0.000 0.577 204 G N -1.982 107.099 108.800 0.468 0.000 2.698 204 G HA2 0.537 4.494 3.960 -0.004 0.000 0.233 204 G HA3 0.537 4.494 3.960 -0.004 0.000 0.233 204 G C 1.063 176.283 174.900 0.534 0.000 1.352 204 G CA 0.795 46.161 45.100 0.443 0.000 0.879 204 G HN 3.000 nan 8.290 nan 0.000 0.567 205 G N -2.358 106.779 108.800 0.561 0.000 2.559 205 G HA2 0.677 4.635 3.960 -0.004 0.000 0.291 205 G HA3 0.677 4.635 3.960 -0.004 0.000 0.291 205 G C -1.788 173.374 174.900 0.436 0.000 1.424 205 G CA -0.474 44.888 45.100 0.437 0.000 0.786 205 G HN 1.132 nan 8.290 nan 0.000 0.485 206 L N 0.608 121.991 121.223 0.267 0.000 2.295 206 L HA 0.691 5.029 4.340 -0.004 0.000 0.285 206 L C 0.403 177.331 176.870 0.096 0.000 1.035 206 L CA -0.791 54.172 54.840 0.205 0.000 0.806 206 L CB 1.670 43.811 42.059 0.138 0.000 1.214 206 L HN 0.668 nan 8.230 nan 0.000 0.426 207 V N 1.196 121.144 119.914 0.056 0.000 2.604 207 V HA 0.744 4.861 4.120 -0.004 0.000 0.305 207 V C -0.448 175.649 176.094 0.006 0.000 1.043 207 V CA -1.035 61.228 62.300 -0.062 0.000 0.888 207 V CB 1.774 33.390 31.823 -0.346 0.000 0.995 207 V HN 0.726 nan 8.190 nan 0.000 0.429 208 R N 3.690 124.160 120.500 -0.050 0.000 2.221 208 R HA 0.658 4.995 4.340 -0.004 0.000 0.327 208 R C -1.042 175.106 176.300 -0.253 0.000 1.033 208 R CA -0.271 55.772 56.100 -0.094 0.000 0.887 208 R CB 1.139 31.357 30.300 -0.136 0.000 1.057 208 R HN 0.773 nan 8.270 nan 0.000 0.455 209 V N 8.558 128.305 119.914 -0.278 0.000 2.432 209 V HA 0.281 4.398 4.120 -0.004 0.000 0.275 209 V C -1.362 174.354 176.094 -0.631 0.000 1.043 209 V CA -1.523 60.358 62.300 -0.699 0.000 0.925 209 V CB 1.692 33.256 31.823 -0.432 0.000 0.985 209 V HN 0.885 nan 8.190 nan 0.000 0.466 210 P HA -0.034 nan 4.420 nan 0.000 0.234 210 P C 1.205 178.280 177.300 -0.374 0.000 1.167 210 P CA 0.704 63.501 63.100 -0.504 0.000 0.763 210 P CB 0.360 31.794 31.700 -0.443 0.000 0.835 211 L N -1.097 119.891 121.223 -0.391 0.000 2.341 211 L HA 0.035 4.372 4.340 -0.004 0.000 0.214 211 L C 1.125 177.900 176.870 -0.158 0.000 1.115 211 L CA 0.437 55.137 54.840 -0.234 0.000 0.820 211 L CB -0.587 41.361 42.059 -0.185 0.000 0.944 211 L HN -0.185 nan 8.230 nan 0.000 0.452 212 S N 0.530 116.141 115.700 -0.147 0.000 2.537 212 S HA 0.145 4.612 4.470 -0.004 0.000 0.286 212 S C 0.420 174.954 174.600 -0.109 0.000 1.299 212 S CA -0.285 57.870 58.200 -0.076 0.000 1.067 212 S CB 0.355 63.524 63.200 -0.051 0.000 0.864 212 S HN 0.184 nan 8.310 nan 0.000 0.494 213 R N 2.198 122.653 120.500 -0.075 0.000 2.679 213 R HA 0.157 4.494 4.340 -0.004 0.000 0.269 213 R C 1.142 177.384 176.300 -0.098 0.000 1.076 213 R CA -0.456 55.577 56.100 -0.111 0.000 1.160 213 R CB 0.207 30.456 30.300 -0.085 0.000 1.054 213 R HN 0.532 nan 8.270 nan 0.000 0.507 214 N N 0.284 118.864 118.700 -0.199 0.000 2.512 214 N HA -0.111 4.626 4.740 -0.004 0.000 0.183 214 N C 0.854 176.499 175.510 0.226 0.000 1.073 214 N CA 1.097 54.041 53.050 -0.177 0.000 0.911 214 N CB -0.029 38.018 38.487 -0.734 0.000 0.964 214 N HN 0.547 nan 8.380 nan 0.000 0.447 215 S N 0.068 115.883 115.700 0.192 0.000 2.607 215 S HA -0.029 4.438 4.470 -0.004 0.000 0.224 215 S C 0.446 175.399 174.600 0.589 0.000 0.969 215 S CA -0.306 58.163 58.200 0.449 0.000 0.927 215 S CB -0.553 62.858 63.200 0.352 0.000 0.772 215 S HN 0.506 nan 8.310 nan 0.000 0.533 216 N N -0.733 118.261 118.700 0.490 0.000 2.357 216 N HA 0.290 5.028 4.740 -0.004 0.000 0.284 216 N C -0.566 175.022 175.510 0.130 0.000 1.236 216 N CA -0.957 52.363 53.050 0.451 0.000 0.774 216 N CB 0.595 39.234 38.487 0.255 0.000 1.534 216 N HN 0.022 nan 8.380 nan 0.000 0.478 217 H N -0.293 118.740 119.070 -0.061 0.000 2.486 217 H HA 0.162 4.716 4.556 -0.004 0.000 0.284 217 H C -0.668 174.588 175.328 -0.119 0.000 1.103 217 H CA -0.395 55.456 56.048 -0.328 0.000 1.089 217 H CB 0.193 29.679 29.762 -0.460 0.000 1.603 217 H HN 0.811 nan 8.280 nan 0.000 0.557 218 E N 1.041 121.279 120.200 0.062 0.000 2.452 218 E HA 0.163 4.511 4.350 -0.004 0.000 0.261 218 E C -0.540 176.016 176.600 -0.073 0.000 0.987 218 E CA 0.209 56.588 56.400 -0.035 0.000 0.926 218 E CB 1.045 30.694 29.700 -0.085 0.000 0.934 218 E HN 0.221 nan 8.360 nan 0.000 0.452 219 M N 2.251 121.773 119.600 -0.131 0.000 2.658 219 M HA 0.369 4.847 4.480 -0.004 0.000 0.295 219 M C -1.497 174.677 176.300 -0.210 0.000 1.248 219 M CA -0.906 54.353 55.300 -0.067 0.000 0.843 219 M CB 2.183 34.807 32.600 0.041 0.000 1.749 219 M HN 0.503 nan 8.290 nan 0.000 0.464 220 Y N 0.161 120.530 120.300 0.114 0.000 2.328 220 Y HA 0.279 4.826 4.550 -0.004 0.000 0.337 220 Y C -0.942 175.116 175.900 0.263 0.000 0.966 220 Y CA -0.336 57.873 58.100 0.183 0.000 1.136 220 Y CB 1.080 39.620 38.460 0.134 0.000 1.170 220 Y HN 0.591 nan 8.280 nan 0.000 0.470 221 W N 7.138 128.586 121.300 0.247 0.000 2.481 221 W HA 0.520 5.178 4.660 -0.004 0.000 0.320 221 W C -1.106 175.673 176.519 0.434 0.000 1.209 221 W CA -1.301 56.220 57.345 0.292 0.000 1.400 221 W CB 0.131 29.737 29.460 0.243 0.000 1.361 221 W HN 0.257 nan 8.180 nan 0.000 0.456 222 V N 4.024 124.089 119.914 0.252 0.000 2.680 222 V HA 0.483 4.600 4.120 -0.004 0.000 0.309 222 V C 0.974 176.806 176.094 -0.436 0.000 1.052 222 V CA -0.231 62.006 62.300 -0.104 0.000 0.908 222 V CB 1.310 33.140 31.823 0.012 0.000 1.001 222 V HN 0.581 nan 8.190 nan 0.000 0.431 223 S N 2.573 117.604 115.700 -1.116 0.000 2.419 223 S HA -0.044 4.423 4.470 -0.004 0.000 0.233 223 S C 1.602 176.004 174.600 -0.330 0.000 1.016 223 S CA 1.250 58.800 58.200 -1.082 0.000 0.974 223 S CB -0.555 61.953 63.200 -1.154 0.000 0.786 223 S HN 1.504 nan 8.310 nan 0.000 0.492 224 G N 0.608 109.314 108.800 -0.157 0.000 3.042 224 G HA2 0.562 4.519 3.960 -0.004 0.000 0.212 224 G HA3 0.562 4.519 3.960 -0.004 0.000 0.212 224 G C 0.306 175.306 174.900 0.166 0.000 1.166 224 G CA 0.178 45.273 45.100 -0.008 0.000 0.767 224 G HN 0.776 nan 8.290 nan 0.000 0.546 225 A N 0.085 123.048 122.820 0.240 0.000 2.256 225 A HA 0.871 5.188 4.320 -0.004 0.000 0.318 225 A C 0.380 178.101 177.584 0.228 0.000 1.103 225 A CA 0.257 52.487 52.037 0.321 0.000 0.860 225 A CB 1.189 20.354 19.000 0.275 0.000 1.182 225 A HN 0.939 nan 8.150 nan 0.000 0.501 226 S N -1.711 114.121 115.700 0.220 0.000 2.752 226 S HA 0.899 5.367 4.470 -0.004 0.000 0.284 226 S C -0.059 174.645 174.600 0.173 0.000 1.189 226 S CA 0.088 58.402 58.200 0.190 0.000 0.835 226 S CB 0.748 64.036 63.200 0.147 0.000 1.192 226 S HN 2.792 nan 8.310 nan 0.000 0.506 227 G N 0.900 109.788 108.800 0.147 0.000 2.525 227 G HA2 0.006 3.964 3.960 -0.004 0.000 0.685 227 G HA3 0.006 3.964 3.960 -0.004 0.000 0.685 227 G C -0.980 173.996 174.900 0.125 0.000 1.290 227 G CA -0.454 44.724 45.100 0.128 0.000 0.915 227 G HN 1.079 nan 8.290 nan 0.000 0.548 228 N N 0.159 118.929 118.700 0.117 0.000 2.475 228 N HA 0.182 4.919 4.740 -0.004 0.000 0.267 228 N C 1.756 177.342 175.510 0.126 0.000 1.169 228 N CA -0.044 53.069 53.050 0.106 0.000 0.947 228 N CB 0.566 39.105 38.487 0.086 0.000 1.061 228 N HN 0.471 nan 8.380 nan 0.000 0.466 229 I N 3.386 124.008 120.570 0.086 0.000 2.233 229 I HA -0.245 3.923 4.170 -0.004 0.000 0.243 229 I C 2.107 178.265 176.117 0.068 0.000 1.093 229 I CA 0.668 62.007 61.300 0.064 0.000 1.380 229 I CB -0.070 37.935 38.000 0.009 0.000 1.067 229 I HN 0.381 nan 8.210 nan 0.000 0.413 230 V N 0.822 120.777 119.914 0.068 0.000 2.278 230 V HA -0.382 3.735 4.120 -0.004 0.000 0.251 230 V C 2.524 178.683 176.094 0.108 0.000 1.062 230 V CA 2.591 64.936 62.300 0.074 0.000 1.038 230 V CB -1.029 30.837 31.823 0.072 0.000 0.646 230 V HN 0.507 nan 8.190 nan 0.000 0.447 231 H N 0.391 119.483 119.070 0.037 0.000 2.299 231 H HA -0.073 4.481 4.556 -0.004 0.000 0.302 231 H C 2.159 177.514 175.328 0.046 0.000 1.078 231 H CA 1.966 58.038 56.048 0.040 0.000 1.323 231 H CB -0.430 29.356 29.762 0.040 0.000 1.381 231 H HN 0.338 nan 8.280 nan 0.000 0.498 232 A N 0.108 122.936 122.820 0.014 0.000 1.892 232 A HA -0.183 4.134 4.320 -0.004 0.000 0.218 232 A C 2.708 180.272 177.584 -0.033 0.000 1.188 232 A CA 2.119 54.134 52.037 -0.036 0.000 0.631 232 A CB -1.114 17.919 19.000 0.054 0.000 0.822 232 A HN 0.347 nan 8.150 nan 0.000 0.447 233 V N 0.824 120.753 119.914 0.024 0.000 2.295 233 V HA -0.261 3.856 4.120 -0.004 0.000 0.246 233 V C 2.291 178.427 176.094 0.070 0.000 1.049 233 V CA 2.146 64.496 62.300 0.082 0.000 1.024 233 V CB -1.034 30.832 31.823 0.072 0.000 0.648 233 V HN 0.554 nan 8.190 nan 0.000 0.447 234 N N -0.154 118.552 118.700 0.011 0.000 2.166 234 N HA -0.123 4.615 4.740 -0.004 0.000 0.186 234 N C 1.796 177.272 175.510 -0.058 0.000 1.019 234 N CA 1.530 54.577 53.050 -0.005 0.000 0.856 234 N CB -0.367 38.123 38.487 0.005 0.000 0.993 234 N HN 0.421 nan 8.380 nan 0.000 0.426 235 M N 0.081 119.592 119.600 -0.148 0.000 2.159 235 M HA -0.102 4.375 4.480 -0.004 0.000 0.263 235 M C 1.745 177.973 176.300 -0.120 0.000 1.063 235 M CA 1.228 56.434 55.300 -0.158 0.000 1.110 235 M CB -0.360 32.096 32.600 -0.240 0.000 1.374 235 M HN 0.088 nan 8.290 nan 0.000 0.411 236 T N 0.067 114.546 114.554 -0.125 0.000 2.777 236 T HA -0.096 4.252 4.350 -0.004 0.000 0.266 236 T C 1.944 176.461 174.700 -0.304 0.000 1.040 236 T CA 1.676 63.639 62.100 -0.228 0.000 1.141 236 T CB -0.144 68.557 68.868 -0.277 0.000 0.868 236 T HN 0.355 nan 8.240 nan 0.000 0.444 237 S N 1.505 117.124 115.700 -0.134 0.000 2.359 237 S HA -0.164 4.303 4.470 -0.004 0.000 0.224 237 S C 2.223 176.773 174.600 -0.082 0.000 1.035 237 S CA 1.180 59.329 58.200 -0.085 0.000 1.018 237 S CB -0.343 62.905 63.200 0.079 0.000 0.876 237 S HN 0.565 nan 8.310 nan 0.000 0.448 238 Q N 0.251 120.024 119.800 -0.045 0.000 2.079 238 Q HA -0.051 4.286 4.340 -0.004 0.000 0.200 238 Q C 2.335 178.329 176.000 -0.010 0.000 0.974 238 Q CA 1.197 56.994 55.803 -0.010 0.000 0.840 238 Q CB -0.353 28.380 28.738 -0.009 0.000 0.898 238 Q HN 0.357 nan 8.270 nan 0.000 0.430 239 V N 1.428 121.311 119.914 -0.052 0.000 2.287 239 V HA -0.288 3.829 4.120 -0.004 0.000 0.248 239 V C 2.216 178.305 176.094 -0.008 0.000 1.053 239 V CA 1.693 63.967 62.300 -0.043 0.000 1.027 239 V CB -0.579 31.193 31.823 -0.086 0.000 0.646 239 V HN 0.360 nan 8.190 nan 0.000 0.447 240 L N -0.879 120.307 121.223 -0.061 0.000 2.083 240 L HA -0.171 4.166 4.340 -0.004 0.000 0.209 240 L C 2.365 179.431 176.870 0.327 0.000 1.083 240 L CA 1.614 56.493 54.840 0.065 0.000 0.752 240 L CB -0.524 41.386 42.059 -0.248 0.000 0.899 240 L HN 0.273 nan 8.230 nan 0.000 0.433 241 I N -0.006 120.700 120.570 0.226 0.000 2.252 241 I HA -0.179 3.988 4.170 -0.004 0.000 0.245 241 I C 2.605 178.825 176.117 0.170 0.000 1.102 241 I CA 1.343 62.782 61.300 0.233 0.000 1.385 241 I CB -0.725 37.367 38.000 0.155 0.000 1.064 241 I HN 0.258 nan 8.210 nan 0.000 0.414 242 G N 0.563 109.437 108.800 0.124 0.000 2.462 242 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.220 242 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.220 242 G C 1.743 176.720 174.900 0.129 0.000 1.121 242 G CA 0.352 45.507 45.100 0.092 0.000 0.758 242 G HN 0.332 nan 8.290 nan 0.000 0.559 243 R N -0.644 119.993 120.500 0.228 0.000 2.307 243 R HA 0.247 4.585 4.340 -0.004 0.000 0.199 243 R C 0.962 177.571 176.300 0.515 0.000 1.000 243 R CA -0.142 56.154 56.100 0.325 0.000 1.023 243 R CB -0.054 30.422 30.300 0.295 0.000 0.908 243 R HN 0.366 nan 8.270 nan 0.000 0.473 244 M N 0.931 120.750 119.600 0.364 0.000 2.202 244 M HA 0.029 4.507 4.480 -0.004 0.000 0.316 244 M C -0.028 176.335 176.300 0.106 0.000 1.138 244 M CA 0.155 55.564 55.300 0.182 0.000 1.151 244 M CB 0.706 33.258 32.600 -0.079 0.000 1.422 244 M HN 0.072 nan 8.290 nan 0.000 0.471 245 D N 0.302 120.776 120.400 0.122 0.000 2.708 245 D HA -0.148 4.490 4.640 -0.004 0.000 0.236 245 D C -0.550 175.623 176.300 -0.211 0.000 1.146 245 D CA 0.972 54.971 54.000 -0.002 0.000 0.662 245 D CB -1.170 39.620 40.800 -0.017 0.000 1.059 245 D HN 0.553 nan 8.370 nan 0.000 0.428 246 K N 0.383 120.428 120.400 -0.591 0.000 2.326 246 K HA 0.091 4.409 4.320 -0.004 0.000 0.275 246 K C 1.536 177.668 176.600 -0.781 0.000 1.018 246 K CA -0.280 55.525 56.287 -0.804 0.000 0.962 246 K CB 0.860 32.659 32.500 -1.168 0.000 0.953 246 K HN -0.023 nan 8.250 nan 0.000 0.475 247 K N 1.352 121.477 120.400 -0.459 0.000 2.057 247 K HA -0.096 4.221 4.320 -0.004 0.000 0.206 247 K C 0.747 177.140 176.600 -0.344 0.000 1.050 247 K CA 1.161 57.265 56.287 -0.306 0.000 0.935 247 K CB -0.528 31.864 32.500 -0.179 0.000 0.715 247 K HN 0.509 nan 8.250 nan 0.000 0.439 248 I N -3.300 117.030 120.570 -0.400 0.000 2.534 248 I HA 0.414 4.582 4.170 -0.004 0.000 0.288 248 I C -1.600 174.348 176.117 -0.281 0.000 1.077 248 I CA -1.755 59.394 61.300 -0.253 0.000 1.051 248 I CB 1.170 39.110 38.000 -0.100 0.000 1.234 248 I HN 0.015 nan 8.210 nan 0.000 0.425 249 W N 5.321 126.640 121.300 0.031 0.000 2.331 249 W HA 0.542 5.199 4.660 -0.005 0.000 0.306 249 W C 1.084 177.616 176.519 0.021 0.000 1.162 249 W CA -0.590 56.772 57.345 0.030 0.000 1.232 249 W CB 1.558 31.039 29.460 0.036 0.000 1.235 249 W HN 0.552 nan 8.180 nan 0.000 0.479 250 K N 2.728 123.262 120.400 0.223 0.000 2.366 250 K HA 0.149 4.467 4.320 -0.004 0.000 0.198 250 K C 1.244 177.919 176.600 0.124 0.000 1.044 250 K CA 0.760 57.128 56.287 0.134 0.000 0.973 250 K CB -0.030 32.520 32.500 0.083 0.000 0.767 250 K HN 0.812 nan 8.250 nan 0.000 0.475 251 G N 1.760 110.643 108.800 0.140 0.000 2.681 251 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.220 251 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.220 251 G C -2.931 171.970 174.900 0.001 0.000 1.353 251 G CA -0.689 44.450 45.100 0.065 0.000 0.872 251 G HN 0.026 nan 8.290 nan 0.000 0.557 252 P HA 0.555 nan 4.420 nan 0.000 0.284 252 P C -0.976 176.210 177.300 -0.190 0.000 1.287 252 P CA -0.608 62.374 63.100 -0.196 0.000 0.824 252 P CB 1.059 32.530 31.700 -0.382 0.000 1.180 253 K N 0.307 120.564 120.400 -0.238 0.000 2.221 253 K HA 0.480 4.797 4.320 -0.004 0.000 0.258 253 K C -0.489 175.965 176.600 -0.244 0.000 0.944 253 K CA -0.491 55.725 56.287 -0.118 0.000 0.823 253 K CB 1.037 33.513 32.500 -0.040 0.000 1.113 253 K HN 0.341 nan 8.250 nan 0.000 0.431 254 Y N 1.281 121.587 120.300 0.009 0.000 2.418 254 Y HA 0.226 4.773 4.550 -0.004 0.000 0.327 254 Y C 0.544 176.457 175.900 0.022 0.000 1.309 254 Y CA -0.146 57.960 58.100 0.010 0.000 1.423 254 Y CB 1.231 39.695 38.460 0.007 0.000 1.423 254 Y HN 0.649 nan 8.280 nan 0.000 0.532 255 E N -1.306 119.014 120.200 0.200 0.000 2.430 255 E HA 0.342 4.689 4.350 -0.004 0.000 0.279 255 E C -1.636 175.044 176.600 0.134 0.000 1.003 255 E CA -1.165 55.316 56.400 0.135 0.000 0.801 255 E CB 1.429 31.190 29.700 0.101 0.000 1.313 255 E HN 0.307 nan 8.360 nan 0.000 0.459 256 E N 0.894 121.149 120.200 0.093 0.000 2.374 256 E HA 0.132 4.479 4.350 -0.004 0.000 0.260 256 E C -0.649 175.994 176.600 0.072 0.000 1.101 256 E CA -0.261 56.184 56.400 0.075 0.000 0.907 256 E CB 0.816 30.547 29.700 0.052 0.000 1.014 256 E HN 0.428 nan 8.360 nan 0.000 0.427 257 D N 0.259 120.700 120.400 0.069 0.000 2.344 257 D HA 0.047 4.684 4.640 -0.004 0.000 0.244 257 D C -0.505 175.832 176.300 0.060 0.000 1.134 257 D CA -0.384 53.657 54.000 0.069 0.000 0.930 257 D CB 1.075 41.923 40.800 0.080 0.000 1.175 257 D HN 0.047 nan 8.370 nan 0.000 0.437 258 V N 2.976 122.927 119.914 0.061 0.000 2.788 258 V HA 0.006 4.123 4.120 -0.004 0.000 0.307 258 V C 0.086 176.225 176.094 0.076 0.000 1.069 258 V CA -0.076 62.270 62.300 0.077 0.000 1.173 258 V CB 0.683 32.558 31.823 0.086 0.000 0.925 258 V HN 0.484 nan 8.190 nan 0.000 0.492 259 N N 5.239 123.980 118.700 0.069 0.000 2.422 259 N HA 0.313 5.050 4.740 -0.004 0.000 0.266 259 N C 0.071 175.619 175.510 0.064 0.000 1.007 259 N CA -0.294 52.775 53.050 0.031 0.000 0.941 259 N CB 1.387 39.876 38.487 0.002 0.000 1.115 259 N HN 0.759 nan 8.380 nan 0.000 0.492 260 L N 2.682 123.939 121.223 0.056 0.000 2.769 260 L HA 0.264 4.602 4.340 -0.004 0.000 0.240 260 L C 1.448 178.385 176.870 0.113 0.000 1.163 260 L CA -0.254 54.653 54.840 0.112 0.000 0.962 260 L CB -0.366 41.774 42.059 0.136 0.000 1.258 260 L HN 0.723 nan 8.230 nan 0.000 0.513 261 G N 1.416 110.242 108.800 0.044 0.000 2.591 261 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.278 261 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.278 261 G C -0.073 174.889 174.900 0.103 0.000 1.293 261 G CA 0.125 45.253 45.100 0.047 0.000 0.930 261 G HN 0.544 nan 8.290 nan 0.000 0.562 262 S N -1.434 114.367 115.700 0.168 0.000 2.556 262 S HA 0.913 5.380 4.470 -0.004 0.000 0.271 262 S C 0.271 175.048 174.600 0.295 0.000 1.135 262 S CA 0.655 58.964 58.200 0.182 0.000 0.858 262 S CB 1.617 64.873 63.200 0.092 0.000 1.114 262 S HN 3.170 nan 8.310 nan 0.000 0.468 263 G N 1.289 110.287 108.800 0.330 0.000 2.663 263 G HA2 0.248 4.205 3.960 -0.004 0.000 0.686 263 G HA3 0.248 4.205 3.960 -0.004 0.000 0.686 263 G C -0.158 174.882 174.900 0.233 0.000 1.288 263 G CA -0.244 45.068 45.100 0.352 0.000 0.836 263 G HN 2.138 nan 8.290 nan 0.000 0.584 264 T N -1.703 112.886 114.554 0.059 0.000 2.860 264 T HA 0.613 4.961 4.350 -0.004 0.000 0.299 264 T C 0.666 175.169 174.700 -0.329 0.000 1.045 264 T CA 0.562 62.451 62.100 -0.353 0.000 1.071 264 T CB 1.159 69.834 68.868 -0.321 0.000 0.985 264 T HN 1.355 nan 8.240 nan 0.000 0.537 265 R N 0.439 120.651 120.500 -0.481 0.000 2.778 265 R HA 0.766 5.104 4.340 -0.004 0.000 0.277 265 R C -0.660 175.512 176.300 -0.214 0.000 0.977 265 R CA -1.200 54.669 56.100 -0.385 0.000 0.950 265 R CB 1.485 31.370 30.300 -0.690 0.000 1.165 265 R HN 0.762 nan 8.270 nan 0.000 0.474 266 A N 1.815 124.577 122.820 -0.096 0.000 2.302 266 A HA 0.615 4.932 4.320 -0.004 0.000 0.285 266 A C 0.136 177.681 177.584 -0.066 0.000 1.105 266 A CA -0.444 51.551 52.037 -0.071 0.000 0.816 266 A CB 0.889 19.873 19.000 -0.028 0.000 1.067 266 A HN 0.741 nan 8.150 nan 0.000 0.489 267 V N 0.000 119.876 119.914 -0.064 0.000 2.409 267 V HA 0.000 4.117 4.120 -0.004 0.000 0.244 267 V CA 0.000 62.266 62.300 -0.056 0.000 1.235 267 V CB 0.000 31.778 31.823 -0.075 0.000 1.184 267 V HN 0.000 nan 8.190 nan 0.000 0.556