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 1v0j_1_D DATA FIRST_RESID 4 DATA SEQUENCE MTARFDLFVV GSGFFGLTIA ERVATQLDKR VLVLERRPHI GGNAYSEAEP DATA SEQUENCE QTGIEVHKYG AHLFHTSNKR VWDYVRQFTD FTDYRHRVFA MHNGQAYQFP DATA SEQUENCE MGLGLVSQFF GKYFTPEQAR QLIAEQAAEI DTADXXXXEE KAISLIGRPL DATA SEQUENCE YEAFVKGYTA KQWQTDPKEL PAANITRLPV RYTFDNRYFS DTYEGLPTDG DATA SEQUENCE YTAWLQNMAA DHRIEVRLNT DWFDVRGQLR PGSPAAPVVY TGPLDRYFDY DATA SEQUENCE AEGRLGWRTL DFEVEVLPIG DFQGTAVMNY NDLDVPYTRI HEFRHFHPER DATA SEQUENCE DYPTDKTVIM REYSRFAEDD DEPYYPINTE ADRALLATYR ARAKSETASS DATA SEQUENCE KVLFGGRLGT YQYLDMHMAI ASALNMYDNV LAPHLRDGVP LL 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.300 176.300 0.000 0.000 1.140 4 M CA 0.000 55.303 55.300 0.006 0.000 0.988 4 M CB 0.000 32.608 32.600 0.014 0.000 1.302 5 T N 3.169 117.718 114.554 -0.008 0.000 2.834 5 T HA 0.497 4.848 4.350 0.001 0.000 0.298 5 T C 0.197 174.882 174.700 -0.026 0.000 0.966 5 T CA -0.120 61.967 62.100 -0.021 0.000 1.141 5 T CB 0.703 69.554 68.868 -0.029 0.000 0.905 5 T HN 0.580 nan 8.240 nan 0.000 0.535 6 A N 2.931 125.731 122.820 -0.034 0.000 2.310 6 A HA 0.535 4.856 4.320 0.001 0.000 0.299 6 A C 1.383 178.895 177.584 -0.122 0.000 1.147 6 A CA -0.699 51.313 52.037 -0.041 0.000 0.818 6 A CB 0.631 19.619 19.000 -0.019 0.000 1.096 6 A HN 0.834 nan 8.150 nan 0.000 0.495 7 R N 1.039 121.436 120.500 -0.173 0.000 2.093 7 R HA 0.177 4.518 4.340 0.001 0.000 0.224 7 R C -0.724 175.084 176.300 -0.820 0.000 1.101 7 R CA 1.385 57.205 56.100 -0.468 0.000 0.979 7 R CB -0.158 29.879 30.300 -0.438 0.000 0.877 7 R HN 0.624 nan 8.270 nan 0.000 0.441 8 F N -0.854 119.029 119.950 -0.111 0.000 2.588 8 F HA 0.317 4.845 4.527 0.001 0.000 0.314 8 F C 0.569 176.206 175.800 -0.272 0.000 1.069 8 F CA -1.013 56.839 58.000 -0.247 0.000 0.931 8 F CB 2.165 40.883 39.000 -0.472 0.000 1.260 8 F HN -0.164 nan 8.300 nan 0.000 0.465 9 D N 0.953 121.334 120.400 -0.033 0.000 2.327 9 D HA 0.156 4.796 4.640 0.001 0.000 0.205 9 D C -0.147 176.090 176.300 -0.105 0.000 0.989 9 D CA 1.029 54.994 54.000 -0.059 0.000 0.873 9 D CB 1.189 41.972 40.800 -0.028 0.000 0.955 9 D HN 0.149 nan 8.370 nan 0.000 0.515 10 L N 0.193 121.288 121.223 -0.214 0.000 2.505 10 L HA 0.319 4.660 4.340 0.001 0.000 0.259 10 L C -1.670 174.943 176.870 -0.429 0.000 0.952 10 L CA -0.564 54.141 54.840 -0.225 0.000 0.840 10 L CB 2.159 44.166 42.059 -0.088 0.000 1.358 10 L HN -0.273 nan 8.230 nan 0.000 0.409 11 F N 3.021 122.917 119.950 -0.089 0.000 2.443 11 F HA 0.571 5.099 4.527 0.001 0.000 0.335 11 F C 0.073 175.690 175.800 -0.306 0.000 1.104 11 F CA -0.809 57.057 58.000 -0.223 0.000 1.013 11 F CB 2.067 40.914 39.000 -0.255 0.000 1.136 11 F HN -0.019 nan 8.300 nan 0.000 0.470 12 V N 4.192 124.027 119.914 -0.131 0.000 2.409 12 V HA 0.341 4.462 4.120 0.001 0.000 0.291 12 V C -0.508 175.411 176.094 -0.291 0.000 1.020 12 V CA -0.865 61.316 62.300 -0.198 0.000 0.848 12 V CB 1.642 33.382 31.823 -0.139 0.000 0.990 12 V HN 0.487 nan 8.190 nan 0.000 0.430 13 V N 4.353 124.020 119.914 -0.413 0.000 2.334 13 V HA 0.842 4.963 4.120 0.001 0.000 0.267 13 V C 0.672 176.553 176.094 -0.356 0.000 1.040 13 V CA 0.371 62.405 62.300 -0.443 0.000 0.866 13 V CB 0.459 31.911 31.823 -0.619 0.000 1.019 13 V HN 1.273 nan 8.190 nan 0.000 0.468 14 G N 3.766 112.408 108.800 -0.263 0.000 3.226 14 G HA2 -0.014 3.947 3.960 0.001 0.000 0.685 14 G HA3 -0.014 3.947 3.960 0.001 0.000 0.685 14 G C -0.073 174.712 174.900 -0.190 0.000 1.207 14 G CA -0.279 44.678 45.100 -0.239 0.000 0.877 14 G HN 1.236 nan 8.290 nan 0.000 0.585 15 S N 1.345 116.931 115.700 -0.190 0.000 2.537 15 S HA 0.598 5.069 4.470 0.001 0.000 0.246 15 S C 1.309 175.778 174.600 -0.218 0.000 1.036 15 S CA 0.668 58.755 58.200 -0.188 0.000 1.041 15 S CB 0.488 63.580 63.200 -0.180 0.000 0.799 15 S HN 1.895 nan 8.310 nan 0.000 0.456 16 G N 0.603 109.291 108.800 -0.187 0.000 2.611 16 G HA2 0.408 4.369 3.960 0.001 0.000 0.273 16 G HA3 0.408 4.369 3.960 0.001 0.000 0.273 16 G C 0.275 175.069 174.900 -0.177 0.000 1.305 16 G CA -0.776 44.215 45.100 -0.182 0.000 1.010 16 G HN 0.334 nan 8.290 nan 0.000 0.509 17 F N -1.304 118.594 119.950 -0.085 0.000 2.216 17 F HA -0.026 4.502 4.527 0.001 0.000 0.300 17 F C 2.149 177.933 175.800 -0.028 0.000 1.085 17 F CA 1.247 59.193 58.000 -0.091 0.000 1.326 17 F CB -0.127 38.834 39.000 -0.065 0.000 1.027 17 F HN 0.427 nan 8.300 nan 0.000 0.497 18 F N 0.509 120.503 119.950 0.073 0.000 2.039 18 F HA -0.063 4.465 4.527 0.001 0.000 0.294 18 F C 2.525 178.297 175.800 -0.046 0.000 1.130 18 F CA 1.763 59.769 58.000 0.010 0.000 1.189 18 F CB -1.042 37.942 39.000 -0.026 0.000 0.983 18 F HN -0.083 nan 8.300 nan 0.000 0.471 19 G N 0.754 109.678 108.800 0.207 0.000 2.513 19 G HA2 -0.286 3.675 3.960 0.001 0.000 0.219 19 G HA3 -0.286 3.675 3.960 0.001 0.000 0.219 19 G C 1.708 176.559 174.900 -0.082 0.000 1.160 19 G CA 1.369 46.491 45.100 0.036 0.000 0.767 19 G HN 0.432 nan 8.290 nan 0.000 0.571 20 L N 0.307 121.460 121.223 -0.116 0.000 2.217 20 L HA -0.038 4.303 4.340 0.001 0.000 0.211 20 L C 3.119 179.910 176.870 -0.132 0.000 1.107 20 L CA 1.249 55.993 54.840 -0.160 0.000 0.783 20 L CB -0.517 41.391 42.059 -0.251 0.000 0.919 20 L HN 0.209 nan 8.230 nan 0.000 0.442 21 T N 0.069 114.562 114.554 -0.101 0.000 2.777 21 T HA -0.096 4.255 4.350 0.001 0.000 0.266 21 T C 2.003 176.583 174.700 -0.200 0.000 1.040 21 T CA 0.876 62.919 62.100 -0.095 0.000 1.141 21 T CB 0.052 68.834 68.868 -0.144 0.000 0.868 21 T HN 0.058 nan 8.240 nan 0.000 0.444 22 I N 1.847 122.267 120.570 -0.249 0.000 2.099 22 I HA -0.178 3.992 4.170 0.001 0.000 0.239 22 I C 3.026 179.067 176.117 -0.127 0.000 1.066 22 I CA 1.527 62.715 61.300 -0.187 0.000 1.324 22 I CB -1.590 36.330 38.000 -0.133 0.000 1.037 22 I HN 0.194 nan 8.210 nan 0.000 0.401 23 A N 0.239 122.993 122.820 -0.111 0.000 1.903 23 A HA -0.283 4.038 4.320 0.001 0.000 0.219 23 A C 2.345 179.875 177.584 -0.091 0.000 1.191 23 A CA 2.202 54.181 52.037 -0.098 0.000 0.638 23 A CB -0.733 18.201 19.000 -0.109 0.000 0.823 23 A HN 0.526 nan 8.150 nan 0.000 0.451 24 E N -0.499 119.646 120.200 -0.092 0.000 2.107 24 E HA -0.167 4.183 4.350 0.001 0.000 0.191 24 E C 2.214 178.784 176.600 -0.049 0.000 0.982 24 E CA 0.712 57.087 56.400 -0.041 0.000 0.809 24 E CB -0.169 29.526 29.700 -0.008 0.000 0.756 24 E HN 0.465 nan 8.360 nan 0.000 0.459 25 R N 0.302 120.696 120.500 -0.176 0.000 2.062 25 R HA -0.036 4.305 4.340 0.001 0.000 0.229 25 R C 2.566 178.687 176.300 -0.298 0.000 1.128 25 R CA 0.810 56.662 56.100 -0.413 0.000 0.960 25 R CB -1.038 28.631 30.300 -1.052 0.000 0.855 25 R HN 0.115 nan 8.270 nan 0.000 0.432 26 V N 1.620 121.444 119.914 -0.150 0.000 2.252 26 V HA -0.286 3.835 4.120 0.001 0.000 0.249 26 V C 2.583 178.687 176.094 0.017 0.000 1.056 26 V CA 2.163 64.495 62.300 0.053 0.000 1.022 26 V CB -0.925 30.936 31.823 0.064 0.000 0.641 26 V HN 0.365 nan 8.190 nan 0.000 0.445 27 A N -1.009 121.795 122.820 -0.027 0.000 1.902 27 A HA -0.212 4.109 4.320 0.001 0.000 0.217 27 A C 2.343 179.912 177.584 -0.026 0.000 1.181 27 A CA 2.575 54.589 52.037 -0.039 0.000 0.623 27 A CB -0.736 18.227 19.000 -0.063 0.000 0.818 27 A HN 0.524 nan 8.150 nan 0.000 0.443 28 T N -1.109 113.440 114.554 -0.008 0.000 3.044 28 T HA 0.015 4.365 4.350 0.001 0.000 0.255 28 T C 1.920 176.639 174.700 0.031 0.000 1.073 28 T CA 0.992 63.102 62.100 0.017 0.000 1.125 28 T CB 0.056 68.952 68.868 0.046 0.000 0.908 28 T HN 0.395 nan 8.240 nan 0.000 0.480 29 Q N 0.259 120.082 119.800 0.038 0.000 2.394 29 Q HA 0.329 4.670 4.340 0.001 0.000 0.218 29 Q C 1.906 177.970 176.000 0.107 0.000 0.907 29 Q CA 0.539 56.392 55.803 0.084 0.000 0.919 29 Q CB 0.309 29.120 28.738 0.122 0.000 1.051 29 Q HN 0.431 nan 8.270 nan 0.000 0.538 30 L N 0.470 121.756 121.223 0.106 0.000 2.590 30 L HA 0.138 4.479 4.340 0.001 0.000 0.227 30 L C -0.078 176.818 176.870 0.043 0.000 1.099 30 L CA -0.039 54.852 54.840 0.086 0.000 0.872 30 L CB 0.268 42.394 42.059 0.112 0.000 1.088 30 L HN 0.110 nan 8.230 nan 0.000 0.479 31 D N 1.644 122.062 120.400 0.029 0.000 2.746 31 D HA -0.148 4.493 4.640 0.001 0.000 0.241 31 D C -0.356 175.942 176.300 -0.004 0.000 1.140 31 D CA 0.632 54.636 54.000 0.007 0.000 0.707 31 D CB -0.204 40.605 40.800 0.016 0.000 1.034 31 D HN 0.014 nan 8.370 nan 0.000 0.423 32 K N 0.926 121.320 120.400 -0.011 0.000 2.295 32 K HA 0.600 4.921 4.320 0.001 0.000 0.239 32 K C 0.467 177.049 176.600 -0.029 0.000 0.991 32 K CA -0.785 55.493 56.287 -0.015 0.000 0.845 32 K CB 0.987 33.487 32.500 -0.000 0.000 1.197 32 K HN 0.140 nan 8.250 nan 0.000 0.441 33 R N 0.374 120.867 120.500 -0.011 0.000 2.265 33 R HA 0.467 4.808 4.340 0.001 0.000 0.319 33 R C -0.465 175.876 176.300 0.069 0.000 1.006 33 R CA -0.578 55.543 56.100 0.035 0.000 0.880 33 R CB 1.035 31.372 30.300 0.061 0.000 1.077 33 R HN 0.159 nan 8.270 nan 0.000 0.454 34 V N 4.609 124.542 119.914 0.031 0.000 2.540 34 V HA 0.341 4.462 4.120 0.001 0.000 0.302 34 V C -0.975 175.018 176.094 -0.169 0.000 1.035 34 V CA -0.920 61.333 62.300 -0.078 0.000 0.873 34 V CB 1.906 33.678 31.823 -0.085 0.000 0.992 34 V HN 0.489 nan 8.190 nan 0.000 0.428 35 L N 6.412 127.387 121.223 -0.414 0.000 2.287 35 L HA 0.673 5.014 4.340 0.001 0.000 0.287 35 L C -0.504 176.228 176.870 -0.230 0.000 1.022 35 L CA 0.058 54.596 54.840 -0.504 0.000 0.814 35 L CB 1.678 43.094 42.059 -1.071 0.000 1.217 35 L HN 0.449 nan 8.230 nan 0.000 0.420 36 V N 6.620 126.430 119.914 -0.173 0.000 2.370 36 V HA 0.392 4.513 4.120 0.001 0.000 0.279 36 V C -0.067 175.957 176.094 -0.116 0.000 1.029 36 V CA -0.467 61.749 62.300 -0.139 0.000 0.870 36 V CB 1.197 32.940 31.823 -0.133 0.000 0.984 36 V HN 0.572 nan 8.190 nan 0.000 0.451 37 L N 4.580 125.737 121.223 -0.109 0.000 2.287 37 L HA 0.656 4.997 4.340 0.001 0.000 0.287 37 L C -0.164 176.643 176.870 -0.106 0.000 1.022 37 L CA -0.188 54.609 54.840 -0.071 0.000 0.814 37 L CB 1.459 43.533 42.059 0.025 0.000 1.217 37 L HN 0.628 nan 8.230 nan 0.000 0.420 38 E N 2.626 122.761 120.200 -0.108 0.000 2.199 38 E HA 0.295 4.646 4.350 0.001 0.000 0.265 38 E C 0.541 177.059 176.600 -0.136 0.000 0.882 38 E CA -0.704 55.610 56.400 -0.144 0.000 0.759 38 E CB 1.239 30.837 29.700 -0.170 0.000 1.148 38 E HN 0.504 nan 8.360 nan 0.000 0.412 39 R N 3.984 124.402 120.500 -0.137 0.000 2.193 39 R HA 0.179 4.520 4.340 0.001 0.000 0.213 39 R C 0.222 176.425 176.300 -0.161 0.000 1.055 39 R CA 0.194 56.226 56.100 -0.114 0.000 0.995 39 R CB 0.146 30.405 30.300 -0.068 0.000 0.893 39 R HN 0.287 nan 8.270 nan 0.000 0.459 40 R N 0.997 121.346 120.500 -0.250 0.000 2.652 40 R HA 0.148 4.489 4.340 0.001 0.000 0.271 40 R C -1.829 174.243 176.300 -0.380 0.000 1.129 40 R CA -1.872 54.010 56.100 -0.364 0.000 1.200 40 R CB 0.235 30.172 30.300 -0.606 0.000 1.146 40 R HN 0.026 nan 8.270 nan 0.000 0.581 41 P HA 0.004 nan 4.420 nan 0.000 0.245 41 P C -0.947 176.199 177.300 -0.257 0.000 1.212 41 P CA 0.906 63.853 63.100 -0.255 0.000 0.774 41 P CB 0.098 31.721 31.700 -0.128 0.000 0.999 42 H N -1.448 117.463 119.070 -0.264 0.000 3.008 42 H HA 0.437 4.994 4.556 0.001 0.000 0.354 42 H C -0.260 174.904 175.328 -0.273 0.000 1.252 42 H CA -1.410 54.434 56.048 -0.340 0.000 1.117 42 H CB 1.057 30.323 29.762 -0.827 0.000 1.857 42 H HN -0.185 nan 8.280 nan 0.000 0.547 43 I N -1.936 118.625 120.570 -0.015 0.000 2.886 43 I HA 0.591 4.762 4.170 0.001 0.000 0.299 43 I C 1.097 177.233 176.117 0.030 0.000 1.044 43 I CA 0.222 61.494 61.300 -0.047 0.000 1.310 43 I CB 1.159 39.108 38.000 -0.085 0.000 1.441 43 I HN 0.975 nan 8.210 nan 0.000 0.578 44 G N 1.261 109.990 108.800 -0.119 0.000 2.284 44 G HA2 0.109 4.070 3.960 0.001 0.000 0.201 44 G HA3 0.109 4.070 3.960 0.001 0.000 0.201 44 G C 0.835 175.607 174.900 -0.213 0.000 0.998 44 G CA -0.056 44.913 45.100 -0.218 0.000 0.651 44 G HN 2.025 nan 8.290 nan 0.000 0.489 45 G N 0.948 109.661 108.800 -0.144 0.000 2.574 45 G HA2 -0.342 3.619 3.960 0.001 0.000 0.286 45 G HA3 -0.342 3.619 3.960 0.001 0.000 0.286 45 G C 0.726 175.492 174.900 -0.223 0.000 1.212 45 G CA 0.892 45.868 45.100 -0.206 0.000 0.979 45 G HN 1.098 nan 8.290 nan 0.000 0.557 46 N N 1.536 120.083 118.700 -0.254 0.000 2.515 46 N HA 0.238 4.978 4.740 0.001 0.000 0.185 46 N C 1.869 177.266 175.510 -0.189 0.000 1.109 46 N CA 1.261 54.174 53.050 -0.228 0.000 0.903 46 N CB -0.113 38.374 38.487 -0.001 0.000 0.969 46 N HN 0.925 nan 8.380 nan 0.000 0.450 47 A N -0.221 122.391 122.820 -0.347 0.000 2.302 47 A HA 0.019 4.340 4.320 0.001 0.000 0.219 47 A C 0.216 177.513 177.584 -0.479 0.000 1.243 47 A CA -0.435 51.140 52.037 -0.771 0.000 0.856 47 A CB -0.600 18.189 19.000 -0.352 0.000 0.893 47 A HN 0.290 nan 8.150 nan 0.000 0.491 48 Y N 2.101 122.225 120.300 -0.294 0.000 2.425 48 Y HA 0.365 4.916 4.550 0.001 0.000 0.331 48 Y C 0.512 176.246 175.900 -0.276 0.000 1.157 48 Y CA 0.034 57.992 58.100 -0.237 0.000 1.372 48 Y CB 0.580 38.910 38.460 -0.217 0.000 1.253 48 Y HN 0.234 nan 8.280 nan 0.000 0.536 49 S N 4.638 119.775 115.700 -0.939 0.000 2.568 49 S HA 0.686 5.157 4.470 0.001 0.000 0.293 49 S C -1.228 172.811 174.600 -0.934 0.000 1.089 49 S CA -0.973 56.794 58.200 -0.723 0.000 0.945 49 S CB 2.307 65.363 63.200 -0.241 0.000 1.077 49 S HN 0.795 nan 8.310 nan 0.000 0.485 50 E N 0.233 120.069 120.200 -0.605 0.000 2.343 50 E HA 0.618 4.969 4.350 0.001 0.000 0.278 50 E C -1.017 175.410 176.600 -0.288 0.000 0.910 50 E CA -0.980 55.164 56.400 -0.426 0.000 0.757 50 E CB 2.088 31.599 29.700 -0.316 0.000 1.218 50 E HN 1.020 nan 8.360 nan 0.000 0.435 51 A N 3.160 125.860 122.820 -0.199 0.000 2.401 51 A HA 0.184 4.504 4.320 0.001 0.000 0.259 51 A C 0.082 177.570 177.584 -0.160 0.000 1.103 51 A CA -0.217 51.722 52.037 -0.164 0.000 0.789 51 A CB 0.663 19.601 19.000 -0.103 0.000 1.035 51 A HN 0.559 nan 8.150 nan 0.000 0.491 52 E N 2.935 123.027 120.200 -0.180 0.000 2.344 52 E HA 0.141 4.492 4.350 0.001 0.000 0.270 52 E C -1.738 174.797 176.600 -0.107 0.000 1.021 52 E CA -1.742 54.569 56.400 -0.148 0.000 0.887 52 E CB 0.931 30.533 29.700 -0.164 0.000 0.997 52 E HN 0.353 nan 8.360 nan 0.000 0.429 53 P HA -0.119 nan 4.420 nan 0.000 0.215 53 P C 0.881 178.152 177.300 -0.048 0.000 1.157 53 P CA 1.401 64.467 63.100 -0.056 0.000 0.863 53 P CB 0.252 31.925 31.700 -0.044 0.000 0.787 54 Q N -0.989 118.781 119.800 -0.050 0.000 2.167 54 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 54 Q C 1.894 177.867 176.000 -0.045 0.000 0.970 54 Q CA 2.067 57.846 55.803 -0.040 0.000 0.855 54 Q CB -0.652 28.065 28.738 -0.036 0.000 0.911 54 Q HN 0.398 nan 8.270 nan 0.000 0.438 55 T N -5.114 109.397 114.554 -0.072 0.000 3.018 55 T HA 0.317 4.668 4.350 0.001 0.000 0.246 55 T C 1.510 176.153 174.700 -0.095 0.000 1.026 55 T CA 0.481 62.526 62.100 -0.090 0.000 1.081 55 T CB 0.648 69.430 68.868 -0.144 0.000 0.970 55 T HN 0.376 nan 8.240 nan 0.000 0.475 56 G N 1.729 110.469 108.800 -0.100 0.000 2.179 56 G HA2 -0.210 3.750 3.960 0.001 0.000 0.260 56 G HA3 -0.210 3.750 3.960 0.001 0.000 0.260 56 G C 0.065 174.885 174.900 -0.133 0.000 0.977 56 G CA 0.091 45.151 45.100 -0.066 0.000 0.641 56 G HN 0.668 nan 8.290 nan 0.000 0.533 57 I N 1.452 121.809 120.570 -0.354 0.000 2.471 57 I HA 0.201 4.372 4.170 0.001 0.000 0.286 57 I C 0.929 176.851 176.117 -0.325 0.000 1.079 57 I CA -0.195 60.707 61.300 -0.662 0.000 1.398 57 I CB 0.970 38.519 38.000 -0.751 0.000 1.403 57 I HN 0.238 nan 8.210 nan 0.000 0.530 58 E N 5.636 125.744 120.200 -0.154 0.000 2.366 58 E HA 0.216 4.567 4.350 0.001 0.000 0.266 58 E C -1.229 175.128 176.600 -0.405 0.000 1.015 58 E CA -0.247 56.051 56.400 -0.170 0.000 0.906 58 E CB 0.829 30.512 29.700 -0.028 0.000 0.979 58 E HN 0.329 nan 8.360 nan 0.000 0.443 59 V N 5.433 124.992 119.914 -0.593 0.000 2.495 59 V HA 0.140 4.260 4.120 0.001 0.000 0.298 59 V C -0.742 174.842 176.094 -0.849 0.000 1.031 59 V CA -0.933 60.661 62.300 -1.176 0.000 0.871 59 V CB 1.485 32.805 31.823 -0.838 0.000 0.988 59 V HN 0.684 nan 8.190 nan 0.000 0.432 60 H N 3.954 122.318 119.070 -1.176 0.000 3.015 60 H HA 0.176 4.732 4.556 0.001 0.000 0.268 60 H C 0.977 175.963 175.328 -0.571 0.000 1.113 60 H CA -0.136 55.554 56.048 -0.597 0.000 1.479 60 H CB 0.611 30.224 29.762 -0.248 0.000 1.493 60 H HN 0.613 nan 8.280 nan 0.000 0.486 61 K N 2.935 123.075 120.400 -0.433 0.000 2.209 61 K HA -0.106 4.215 4.320 0.001 0.000 0.204 61 K C -0.219 175.846 176.600 -0.891 0.000 1.048 61 K CA 1.239 57.148 56.287 -0.630 0.000 0.940 61 K CB 0.292 32.415 32.500 -0.628 0.000 0.729 61 K HN 0.527 nan 8.250 nan 0.000 0.451 62 Y N 0.005 120.099 120.300 -0.345 0.000 2.699 62 Y HA 0.326 4.877 4.550 0.001 0.000 0.282 62 Y C 0.143 175.845 175.900 -0.330 0.000 1.058 62 Y CA -0.191 57.688 58.100 -0.367 0.000 1.194 62 Y CB 1.387 39.948 38.460 0.169 0.000 1.193 62 Y HN 0.179 nan 8.280 nan 0.000 0.562 63 G N 0.607 109.133 108.800 -0.456 0.000 2.629 63 G HA2 0.149 4.110 3.960 0.001 0.000 0.686 63 G HA3 0.149 4.110 3.960 0.001 0.000 0.686 63 G C -0.441 174.572 174.900 0.187 0.000 1.232 63 G CA -0.893 44.173 45.100 -0.057 0.000 0.803 63 G HN 0.584 nan 8.290 nan 0.000 0.638 64 A N 1.912 124.722 122.820 -0.017 0.000 2.546 64 A HA 0.515 4.836 4.320 0.001 0.000 0.243 64 A C 0.414 178.299 177.584 0.502 0.000 1.063 64 A CA 0.463 52.706 52.037 0.345 0.000 0.757 64 A CB -0.023 19.145 19.000 0.279 0.000 0.991 64 A HN 0.874 nan 8.150 nan 0.000 0.503 65 H N 3.347 122.736 119.070 0.532 0.000 2.638 65 H HA 0.329 4.886 4.556 0.001 0.000 0.317 65 H C -1.109 174.524 175.328 0.508 0.000 1.006 65 H CA -0.627 55.550 56.048 0.215 0.000 1.222 65 H CB 1.129 30.606 29.762 -0.475 0.000 1.419 65 H HN 0.377 nan 8.280 nan 0.000 0.489 66 L N 4.817 126.368 121.223 0.546 0.000 2.313 66 L HA 0.273 4.613 4.340 0.001 0.000 0.283 66 L C -0.205 176.998 176.870 0.555 0.000 1.013 66 L CA -0.634 54.555 54.840 0.580 0.000 0.816 66 L CB 0.808 43.120 42.059 0.421 0.000 1.236 66 L HN 0.444 nan 8.230 nan 0.000 0.419 67 F N 5.031 125.296 119.950 0.524 0.000 2.404 67 F HA 0.579 5.107 4.527 0.001 0.000 0.339 67 F C 0.179 176.085 175.800 0.176 0.000 1.105 67 F CA 0.016 58.248 58.000 0.387 0.000 1.087 67 F CB 0.485 39.870 39.000 0.641 0.000 1.143 67 F HN 0.622 nan 8.300 nan 0.000 0.491 68 H N 2.228 120.732 119.070 -0.943 0.000 3.094 68 H HA 0.512 5.068 4.556 0.001 0.000 0.346 68 H C -1.767 172.810 175.328 -1.252 0.000 1.238 68 H CA -0.918 54.623 56.048 -0.844 0.000 1.209 68 H CB 1.564 30.900 29.762 -0.709 0.000 1.911 68 H HN 0.648 nan 8.280 nan 0.000 0.540 69 T N 0.385 114.499 114.554 -0.733 0.000 2.830 69 T HA 0.348 4.698 4.350 0.001 0.000 0.322 69 T C -0.446 174.161 174.700 -0.156 0.000 1.501 69 T CA -0.133 61.651 62.100 -0.527 0.000 1.036 69 T CB 1.200 69.924 68.868 -0.240 0.000 1.379 69 T HN 0.600 nan 8.240 nan 0.000 0.493 70 S N 2.218 117.891 115.700 -0.045 0.000 2.578 70 S HA 0.243 4.713 4.470 0.001 0.000 0.231 70 S C 0.393 175.080 174.600 0.145 0.000 0.994 70 S CA -0.524 57.667 58.200 -0.015 0.000 0.956 70 S CB -0.063 63.102 63.200 -0.059 0.000 0.870 70 S HN 0.628 nan 8.310 nan 0.000 0.494 71 N N 2.493 121.309 118.700 0.194 0.000 2.415 71 N HA 0.163 4.904 4.740 0.001 0.000 0.246 71 N C 0.705 176.375 175.510 0.267 0.000 1.078 71 N CA 0.015 53.191 53.050 0.209 0.000 0.942 71 N CB 1.220 39.821 38.487 0.190 0.000 1.140 71 N HN -0.007 nan 8.380 nan 0.000 0.501 72 K N 3.910 124.462 120.400 0.255 0.000 2.211 72 K HA -0.019 4.301 4.320 0.001 0.000 0.203 72 K C 1.824 178.536 176.600 0.186 0.000 1.050 72 K CA 1.100 57.528 56.287 0.235 0.000 0.945 72 K CB 0.009 32.642 32.500 0.223 0.000 0.732 72 K HN 0.526 nan 8.250 nan 0.000 0.451 73 R N -0.111 120.491 120.500 0.169 0.000 2.075 73 R HA -0.068 4.273 4.340 0.001 0.000 0.232 73 R C 1.763 178.186 176.300 0.205 0.000 1.126 73 R CA 1.516 57.707 56.100 0.151 0.000 0.963 73 R CB -0.221 30.148 30.300 0.115 0.000 0.858 73 R HN 0.092 nan 8.270 nan 0.000 0.435 74 V N 0.484 120.545 119.914 0.245 0.000 2.295 74 V HA -0.281 3.840 4.120 0.001 0.000 0.246 74 V C 2.141 178.480 176.094 0.409 0.000 1.049 74 V CA 2.013 64.519 62.300 0.344 0.000 1.024 74 V CB -0.887 31.148 31.823 0.352 0.000 0.648 74 V HN 0.535 nan 8.190 nan 0.000 0.447 75 W N 1.204 122.552 121.300 0.081 0.000 2.317 75 W HA -0.271 4.390 4.660 0.001 0.000 0.318 75 W C 2.257 178.710 176.519 -0.111 0.000 1.227 75 W CA 2.083 59.361 57.345 -0.112 0.000 1.269 75 W CB -0.208 28.947 29.460 -0.510 0.000 1.155 75 W HN 0.335 nan 8.180 nan 0.000 0.484 76 D N -0.765 119.601 120.400 -0.056 0.000 2.123 76 D HA -0.241 4.399 4.640 0.001 0.000 0.196 76 D C 1.643 177.887 176.300 -0.093 0.000 0.992 76 D CA 1.728 55.642 54.000 -0.144 0.000 0.833 76 D CB -0.981 39.807 40.800 -0.021 0.000 0.954 76 D HN 0.273 nan 8.370 nan 0.000 0.455 77 Y N 1.281 121.559 120.300 -0.036 0.000 2.163 77 Y HA -0.208 4.343 4.550 0.001 0.000 0.288 77 Y C 2.181 178.132 175.900 0.084 0.000 1.136 77 Y CA 1.638 59.762 58.100 0.040 0.000 1.147 77 Y CB -0.362 38.185 38.460 0.144 0.000 0.987 77 Y HN -0.042 nan 8.280 nan 0.000 0.509 78 V N -1.067 118.873 119.914 0.044 0.000 2.548 78 V HA -0.117 4.004 4.120 0.001 0.000 0.249 78 V C 1.922 177.864 176.094 -0.253 0.000 1.055 78 V CA 1.768 64.097 62.300 0.048 0.000 1.065 78 V CB -0.795 31.102 31.823 0.124 0.000 0.681 78 V HN 0.228 nan 8.190 nan 0.000 0.462 79 R N 0.186 120.441 120.500 -0.407 0.000 2.346 79 R HA 0.112 4.453 4.340 0.001 0.000 0.199 79 R C 2.189 178.192 176.300 -0.494 0.000 1.015 79 R CA 0.516 56.331 56.100 -0.475 0.000 1.058 79 R CB -0.339 29.601 30.300 -0.600 0.000 0.921 79 R HN 0.666 nan 8.270 nan 0.000 0.475 80 Q N -1.109 118.295 119.800 -0.660 0.000 2.311 80 Q HA -0.038 4.302 4.340 0.001 0.000 0.203 80 Q C 0.501 175.932 176.000 -0.948 0.000 0.954 80 Q CA 1.068 56.316 55.803 -0.924 0.000 0.885 80 Q CB 0.325 28.221 28.738 -1.403 0.000 0.963 80 Q HN 0.398 nan 8.270 nan 0.000 0.471 81 F N -1.462 118.307 119.950 -0.302 0.000 2.746 81 F HA 0.262 4.790 4.527 0.001 0.000 0.313 81 F C 0.670 176.274 175.800 -0.327 0.000 1.095 81 F CA -0.135 57.737 58.000 -0.214 0.000 1.224 81 F CB 1.359 40.357 39.000 -0.003 0.000 1.060 81 F HN -0.236 nan 8.300 nan 0.000 0.584 82 T N -0.646 113.659 114.554 -0.415 0.000 2.886 82 T HA 0.266 4.617 4.350 0.001 0.000 0.330 82 T C -1.745 172.602 174.700 -0.588 0.000 1.488 82 T CA -0.772 60.978 62.100 -0.583 0.000 1.054 82 T CB 1.287 69.546 68.868 -1.015 0.000 1.348 82 T HN -0.226 nan 8.240 nan 0.000 0.489 83 D N 1.272 121.384 120.400 -0.479 0.000 2.348 83 D HA 0.581 5.222 4.640 0.001 0.000 0.249 83 D C -0.627 175.358 176.300 -0.524 0.000 1.110 83 D CA 0.073 53.859 54.000 -0.357 0.000 0.967 83 D CB 0.554 41.240 40.800 -0.190 0.000 1.139 83 D HN 0.346 nan 8.370 nan 0.000 0.466 84 F N -0.382 119.475 119.950 -0.155 0.000 2.532 84 F HA 0.285 4.813 4.527 0.001 0.000 0.321 84 F C 1.056 176.924 175.800 0.114 0.000 1.089 84 F CA -0.675 57.326 58.000 0.002 0.000 0.926 84 F CB 2.039 41.134 39.000 0.158 0.000 1.168 84 F HN -0.022 nan 8.300 nan 0.000 0.459 85 T N 0.449 115.204 114.554 0.335 0.000 2.816 85 T HA 0.109 4.459 4.350 0.001 0.000 0.282 85 T C 0.193 175.099 174.700 0.343 0.000 0.993 85 T CA -0.332 61.942 62.100 0.289 0.000 0.994 85 T CB 0.435 69.477 68.868 0.289 0.000 1.025 85 T HN 0.469 nan 8.240 nan 0.000 0.529 86 D N 1.120 121.689 120.400 0.281 0.000 2.561 86 D HA 0.088 4.729 4.640 0.001 0.000 0.232 86 D C -0.385 176.070 176.300 0.259 0.000 1.198 86 D CA -0.023 54.129 54.000 0.252 0.000 0.826 86 D CB -0.335 40.572 40.800 0.179 0.000 0.992 86 D HN 0.453 nan 8.370 nan 0.000 0.490 87 Y N 1.757 122.175 120.300 0.197 0.000 2.610 87 Y HA 0.043 4.594 4.550 0.001 0.000 0.332 87 Y C 0.184 176.205 175.900 0.201 0.000 1.201 87 Y CA 0.167 58.378 58.100 0.185 0.000 1.465 87 Y CB 0.405 38.980 38.460 0.192 0.000 1.283 87 Y HN -0.221 nan 8.280 nan 0.000 0.563 88 R N 4.849 125.059 120.500 -0.484 0.000 2.409 88 R HA 0.141 4.482 4.340 0.001 0.000 0.313 88 R C -1.360 174.626 176.300 -0.524 0.000 0.953 88 R CA -1.112 54.805 56.100 -0.305 0.000 0.849 88 R CB 0.866 31.092 30.300 -0.124 0.000 1.171 88 R HN 0.683 nan 8.270 nan 0.000 0.458 89 H N 2.691 121.604 119.070 -0.262 0.000 2.803 89 H HA 0.216 4.772 4.556 0.001 0.000 0.330 89 H C -0.445 174.796 175.328 -0.144 0.000 1.057 89 H CA 0.550 56.523 56.048 -0.125 0.000 1.458 89 H CB 0.534 30.476 29.762 0.301 0.000 1.470 89 H HN 0.351 nan 8.280 nan 0.000 0.560 90 R N 3.098 123.282 120.500 -0.527 0.000 2.673 90 R HA 0.538 4.879 4.340 0.001 0.000 0.281 90 R C -1.426 174.510 176.300 -0.606 0.000 0.991 90 R CA -1.040 54.788 56.100 -0.453 0.000 0.896 90 R CB 2.282 32.455 30.300 -0.212 0.000 1.201 90 R HN 0.340 nan 8.270 nan 0.000 0.457 91 V N 3.264 122.861 119.914 -0.528 0.000 2.680 91 V HA 0.583 4.704 4.120 0.001 0.000 0.309 91 V C -0.962 174.921 176.094 -0.352 0.000 1.052 91 V CA -0.669 61.392 62.300 -0.398 0.000 0.908 91 V CB 1.777 33.316 31.823 -0.473 0.000 1.001 91 V HN 0.523 nan 8.190 nan 0.000 0.431 92 F N 1.601 121.453 119.950 -0.164 0.000 2.561 92 F HA 0.837 5.365 4.527 0.001 0.000 0.321 92 F C 0.361 176.011 175.800 -0.249 0.000 1.065 92 F CA -0.651 57.274 58.000 -0.125 0.000 0.934 92 F CB 2.062 40.991 39.000 -0.118 0.000 1.215 92 F HN 0.542 nan 8.300 nan 0.000 0.471 93 A N 2.716 125.503 122.820 -0.055 0.000 2.343 93 A HA 0.741 5.062 4.320 0.001 0.000 0.316 93 A C -1.103 176.511 177.584 0.051 0.000 1.104 93 A CA -0.645 51.281 52.037 -0.185 0.000 0.768 93 A CB 1.080 19.873 19.000 -0.345 0.000 1.213 93 A HN 0.727 nan 8.150 nan 0.000 0.456 94 M N 2.781 122.291 119.600 -0.150 0.000 2.108 94 M HA 0.447 4.928 4.480 0.001 0.000 0.354 94 M C -0.794 175.568 176.300 0.102 0.000 1.229 94 M CA 0.139 55.361 55.300 -0.129 0.000 1.081 94 M CB 0.228 32.443 32.600 -0.642 0.000 1.606 94 M HN 0.788 nan 8.290 nan 0.000 0.467 95 H N 3.551 122.733 119.070 0.188 0.000 3.018 95 H HA 0.353 4.910 4.556 0.001 0.000 0.334 95 H C -0.506 174.920 175.328 0.162 0.000 0.983 95 H CA -0.308 55.802 56.048 0.103 0.000 1.363 95 H CB 0.559 30.241 29.762 -0.134 0.000 1.668 95 H HN 0.817 nan 8.280 nan 0.000 0.513 96 N N 3.754 122.224 118.700 -0.382 0.000 2.738 96 N HA -0.173 4.567 4.740 0.001 0.000 0.249 96 N C 0.936 176.368 175.510 -0.131 0.000 1.047 96 N CA 1.986 54.834 53.050 -0.335 0.000 0.707 96 N CB -1.130 37.008 38.487 -0.582 0.000 0.937 96 N HN 1.338 nan 8.380 nan 0.000 0.545 97 G N -1.463 107.302 108.800 -0.058 0.000 2.159 97 G HA2 -0.330 3.631 3.960 0.001 0.000 0.256 97 G HA3 -0.330 3.631 3.960 0.001 0.000 0.256 97 G C -0.190 174.677 174.900 -0.055 0.000 0.977 97 G CA 0.703 45.781 45.100 -0.037 0.000 0.652 97 G HN 0.827 nan 8.290 nan 0.000 0.531 98 Q N -0.006 119.761 119.800 -0.054 0.000 2.347 98 Q HA 0.771 5.112 4.340 0.001 0.000 0.271 98 Q C -0.231 175.661 176.000 -0.179 0.000 1.064 98 Q CA 0.200 55.912 55.803 -0.152 0.000 0.800 98 Q CB 1.743 30.352 28.738 -0.215 0.000 1.304 98 Q HN 1.200 nan 8.270 nan 0.000 0.438 99 A N 3.608 126.288 122.820 -0.234 0.000 2.301 99 A HA 0.676 4.996 4.320 0.001 0.000 0.298 99 A C -1.439 176.041 177.584 -0.173 0.000 1.185 99 A CA -0.198 51.767 52.037 -0.119 0.000 0.830 99 A CB 0.246 19.178 19.000 -0.114 0.000 1.112 99 A HN 0.695 nan 8.150 nan 0.000 0.508 100 Y N 0.544 120.960 120.300 0.193 0.000 2.468 100 Y HA 0.374 4.924 4.550 0.001 0.000 0.342 100 Y C 0.584 176.560 175.900 0.127 0.000 1.021 100 Y CA -0.504 57.697 58.100 0.167 0.000 1.079 100 Y CB 1.643 40.161 38.460 0.096 0.000 1.226 100 Y HN 0.725 nan 8.280 nan 0.000 0.460 101 Q N 2.023 121.939 119.800 0.193 0.000 2.361 101 Q HA 0.268 4.609 4.340 0.001 0.000 0.276 101 Q C -1.387 174.532 176.000 -0.135 0.000 1.022 101 Q CA 0.463 56.185 55.803 -0.135 0.000 0.898 101 Q CB 0.677 29.390 28.738 -0.041 0.000 1.246 101 Q HN 0.527 nan 8.270 nan 0.000 0.410 102 F N 2.701 122.355 119.950 -0.493 0.000 2.631 102 F HA 0.463 4.991 4.527 0.001 0.000 0.308 102 F C -2.437 173.162 175.800 -0.335 0.000 1.097 102 F CA -2.338 55.425 58.000 -0.395 0.000 0.952 102 F CB 1.779 40.565 39.000 -0.357 0.000 1.307 102 F HN 0.409 nan 8.300 nan 0.000 0.450 103 P HA 0.151 nan 4.420 nan 0.000 0.275 103 P C -0.550 176.145 177.300 -1.009 0.000 1.270 103 P CA -0.358 61.844 63.100 -1.495 0.000 0.791 103 P CB 0.646 31.737 31.700 -1.015 0.000 1.089 104 M N -0.040 118.962 119.600 -0.997 0.000 2.290 104 M HA 0.289 4.770 4.480 0.001 0.000 0.356 104 M C 0.922 176.920 176.300 -0.504 0.000 1.448 104 M CA 1.180 56.104 55.300 -0.627 0.000 0.993 104 M CB -0.808 31.483 32.600 -0.516 0.000 1.934 104 M HN 0.611 nan 8.290 nan 0.000 0.461 105 G N 1.910 110.468 108.800 -0.403 0.000 2.489 105 G HA2 0.390 4.350 3.960 0.001 0.000 0.305 105 G HA3 0.390 4.350 3.960 0.001 0.000 0.305 105 G C 0.107 174.832 174.900 -0.292 0.000 1.311 105 G CA -0.963 43.913 45.100 -0.374 0.000 0.813 105 G HN 0.641 nan 8.290 nan 0.000 0.480 106 L N 0.622 121.623 121.223 -0.369 0.000 2.079 106 L HA -0.038 4.303 4.340 0.001 0.000 0.210 106 L C 3.049 179.806 176.870 -0.189 0.000 1.081 106 L CA 1.940 56.523 54.840 -0.428 0.000 0.752 106 L CB -0.784 40.655 42.059 -1.034 0.000 0.896 106 L HN 0.727 nan 8.230 nan 0.000 0.433 107 G N 0.583 109.344 108.800 -0.064 0.000 2.511 107 G HA2 -0.318 3.643 3.960 0.001 0.000 0.216 107 G HA3 -0.318 3.643 3.960 0.001 0.000 0.216 107 G C 1.640 176.651 174.900 0.186 0.000 1.218 107 G CA 0.994 46.236 45.100 0.237 0.000 0.788 107 G HN 0.311 nan 8.290 nan 0.000 0.560 108 L N 0.349 121.603 121.223 0.051 0.000 2.042 108 L HA -0.117 4.224 4.340 0.001 0.000 0.210 108 L C 2.943 179.879 176.870 0.111 0.000 1.076 108 L CA 1.355 56.213 54.840 0.030 0.000 0.749 108 L CB -0.246 41.637 42.059 -0.295 0.000 0.893 108 L HN 0.130 nan 8.230 nan 0.000 0.432 109 V N -0.043 119.923 119.914 0.088 0.000 2.261 109 V HA -0.289 3.831 4.120 0.001 0.000 0.246 109 V C 2.754 179.133 176.094 0.474 0.000 1.047 109 V CA 1.938 64.389 62.300 0.251 0.000 1.015 109 V CB -0.692 31.202 31.823 0.118 0.000 0.642 109 V HN 0.766 nan 8.190 nan 0.000 0.446 110 S N -0.585 115.377 115.700 0.437 0.000 2.368 110 S HA -0.294 4.176 4.470 0.001 0.000 0.225 110 S C 1.918 176.778 174.600 0.432 0.000 1.030 110 S CA 1.567 60.078 58.200 0.518 0.000 0.999 110 S CB -0.515 62.985 63.200 0.500 0.000 0.844 110 S HN 0.658 nan 8.310 nan 0.000 0.459 111 Q N -0.253 119.784 119.800 0.395 0.000 2.050 111 Q HA -0.062 4.278 4.340 0.001 0.000 0.202 111 Q C 1.984 178.267 176.000 0.470 0.000 0.980 111 Q CA 1.665 57.706 55.803 0.397 0.000 0.840 111 Q CB -0.301 28.709 28.738 0.453 0.000 0.898 111 Q HN 0.640 nan 8.270 nan 0.000 0.424 112 F N -0.020 120.106 119.950 0.294 0.000 2.084 112 F HA -0.153 4.375 4.527 0.001 0.000 0.296 112 F C 1.507 177.270 175.800 -0.062 0.000 1.111 112 F CA 1.344 59.380 58.000 0.060 0.000 1.224 112 F CB -0.208 38.607 39.000 -0.308 0.000 0.991 112 F HN -0.028 nan 8.300 nan 0.000 0.471 113 F N 0.078 120.194 119.950 0.276 0.000 2.780 113 F HA 0.223 4.751 4.527 0.001 0.000 0.299 113 F C 1.949 177.861 175.800 0.187 0.000 1.146 113 F CA 0.656 58.773 58.000 0.196 0.000 1.428 113 F CB -0.460 38.763 39.000 0.371 0.000 1.115 113 F HN 0.157 nan 8.300 nan 0.000 0.583 114 G N 1.313 110.299 108.800 0.311 0.000 2.136 114 G HA2 -0.304 3.656 3.960 0.001 0.000 0.242 114 G HA3 -0.304 3.656 3.960 0.001 0.000 0.242 114 G C -0.090 174.915 174.900 0.176 0.000 0.989 114 G CA 0.454 45.674 45.100 0.200 0.000 0.682 114 G HN 0.564 nan 8.290 nan 0.000 0.522 115 K N -2.089 118.442 120.400 0.219 0.000 2.597 115 K HA 0.600 4.921 4.320 0.001 0.000 0.282 115 K C -0.670 175.995 176.600 0.108 0.000 0.975 115 K CA -1.368 54.973 56.287 0.090 0.000 0.867 115 K CB 0.852 33.301 32.500 -0.084 0.000 1.465 115 K HN 0.571 nan 8.250 nan 0.000 0.417 116 Y N 1.930 122.208 120.300 -0.037 0.000 2.402 116 Y HA 0.449 5.000 4.550 0.001 0.000 0.333 116 Y C -1.370 174.445 175.900 -0.142 0.000 1.076 116 Y CA -0.518 57.609 58.100 0.044 0.000 1.299 116 Y CB 0.393 38.904 38.460 0.086 0.000 1.197 116 Y HN 0.491 nan 8.280 nan 0.000 0.517 117 F N 4.401 124.059 119.950 -0.486 0.000 2.411 117 F HA 0.296 4.824 4.527 0.001 0.000 0.352 117 F C 0.813 176.090 175.800 -0.871 0.000 1.123 117 F CA -0.686 56.983 58.000 -0.552 0.000 1.044 117 F CB 1.325 40.186 39.000 -0.231 0.000 1.135 117 F HN 0.422 nan 8.300 nan 0.000 0.461 118 T N 5.045 119.240 114.554 -0.598 0.000 2.906 118 T HA 0.003 4.354 4.350 0.001 0.000 0.320 118 T C -1.404 173.230 174.700 -0.110 0.000 1.088 118 T CA -0.643 61.275 62.100 -0.303 0.000 1.120 118 T CB 0.870 69.661 68.868 -0.128 0.000 1.000 118 T HN 0.361 nan 8.240 nan 0.000 0.550 119 P HA -0.172 nan 4.420 nan 0.000 0.217 119 P C 1.389 178.630 177.300 -0.099 0.000 1.158 119 P CA 1.159 64.250 63.100 -0.015 0.000 0.887 119 P CB 0.216 31.928 31.700 0.020 0.000 0.792 120 E N -0.279 119.863 120.200 -0.096 0.000 2.072 120 E HA -0.193 4.158 4.350 0.001 0.000 0.190 120 E C 2.099 178.623 176.600 -0.126 0.000 0.982 120 E CA 1.370 57.689 56.400 -0.134 0.000 0.803 120 E CB -0.827 28.820 29.700 -0.088 0.000 0.755 120 E HN 0.207 nan 8.360 nan 0.000 0.453 121 Q N -0.411 119.352 119.800 -0.062 0.000 2.234 121 Q HA -0.128 4.213 4.340 0.001 0.000 0.206 121 Q C 2.037 178.047 176.000 0.017 0.000 0.980 121 Q CA 1.419 57.231 55.803 0.015 0.000 0.869 121 Q CB -0.164 28.621 28.738 0.078 0.000 0.912 121 Q HN 0.420 nan 8.270 nan 0.000 0.436 122 A N 0.849 123.641 122.820 -0.046 0.000 1.898 122 A HA -0.115 4.205 4.320 0.001 0.000 0.214 122 A C 1.917 179.388 177.584 -0.187 0.000 1.183 122 A CA 0.777 52.744 52.037 -0.117 0.000 0.622 122 A CB -0.217 18.807 19.000 0.039 0.000 0.824 122 A HN 0.177 nan 8.150 nan 0.000 0.444 123 R N -0.394 119.833 120.500 -0.454 0.000 2.091 123 R HA -0.192 4.148 4.340 0.001 0.000 0.238 123 R C 2.432 178.537 176.300 -0.324 0.000 1.136 123 R CA 1.940 57.616 56.100 -0.707 0.000 0.959 123 R CB -0.334 29.526 30.300 -0.735 0.000 0.856 123 R HN 0.677 nan 8.270 nan 0.000 0.437 124 Q N 0.233 119.896 119.800 -0.228 0.000 2.083 124 Q HA -0.124 4.217 4.340 0.001 0.000 0.198 124 Q C 2.190 178.102 176.000 -0.147 0.000 0.969 124 Q CA 0.967 56.678 55.803 -0.152 0.000 0.838 124 Q CB -0.124 28.550 28.738 -0.108 0.000 0.900 124 Q HN 0.189 nan 8.270 nan 0.000 0.436 125 L N 0.574 121.681 121.223 -0.193 0.000 2.012 125 L HA -0.207 4.134 4.340 0.001 0.000 0.210 125 L C 1.930 178.666 176.870 -0.223 0.000 1.073 125 L CA 1.657 56.328 54.840 -0.283 0.000 0.748 125 L CB -0.305 41.396 42.059 -0.596 0.000 0.891 125 L HN 0.133 nan 8.230 nan 0.000 0.431 126 I N 0.032 120.508 120.570 -0.157 0.000 2.315 126 I HA -0.206 3.965 4.170 0.001 0.000 0.248 126 I C 2.567 178.652 176.117 -0.053 0.000 1.117 126 I CA 1.464 62.727 61.300 -0.061 0.000 1.404 126 I CB -0.861 37.173 38.000 0.057 0.000 1.071 126 I HN 0.345 nan 8.210 nan 0.000 0.419 127 A N -0.317 122.458 122.820 -0.074 0.000 1.969 127 A HA -0.222 4.099 4.320 0.001 0.000 0.218 127 A C 2.261 179.809 177.584 -0.059 0.000 1.169 127 A CA 1.827 53.825 52.037 -0.065 0.000 0.635 127 A CB -0.531 18.419 19.000 -0.082 0.000 0.810 127 A HN 0.425 nan 8.150 nan 0.000 0.445 128 E N 0.269 120.426 120.200 -0.072 0.000 2.047 128 E HA -0.185 4.166 4.350 0.001 0.000 0.191 128 E C 2.112 178.685 176.600 -0.045 0.000 0.987 128 E CA 1.821 58.185 56.400 -0.059 0.000 0.799 128 E CB -0.361 29.297 29.700 -0.069 0.000 0.752 128 E HN 0.698 nan 8.360 nan 0.000 0.449 129 Q N -0.311 119.460 119.800 -0.048 0.000 2.119 129 Q HA -0.025 4.316 4.340 0.001 0.000 0.201 129 Q C 2.193 178.190 176.000 -0.006 0.000 0.972 129 Q CA 1.254 57.049 55.803 -0.014 0.000 0.847 129 Q CB -0.184 28.558 28.738 0.006 0.000 0.903 129 Q HN 0.392 nan 8.270 nan 0.000 0.433 130 A N 1.132 123.942 122.820 -0.016 0.000 2.067 130 A HA -0.013 4.307 4.320 0.001 0.000 0.219 130 A C 2.235 179.802 177.584 -0.028 0.000 1.158 130 A CA 1.216 53.240 52.037 -0.022 0.000 0.661 130 A CB -0.506 18.481 19.000 -0.023 0.000 0.801 130 A HN 0.369 nan 8.150 nan 0.000 0.452 131 A N -0.260 122.543 122.820 -0.028 0.000 2.125 131 A HA -0.148 4.173 4.320 0.001 0.000 0.219 131 A C 1.882 179.451 177.584 -0.025 0.000 1.156 131 A CA 1.488 53.508 52.037 -0.028 0.000 0.671 131 A CB -0.464 18.519 19.000 -0.029 0.000 0.794 131 A HN 0.682 nan 8.150 nan 0.000 0.459 132 E N -0.681 119.506 120.200 -0.021 0.000 2.160 132 E HA -0.097 4.253 4.350 0.001 0.000 0.195 132 E C -0.156 176.428 176.600 -0.026 0.000 0.991 132 E CA 0.668 57.057 56.400 -0.017 0.000 0.810 132 E CB -0.019 29.676 29.700 -0.008 0.000 0.742 132 E HN 0.637 nan 8.360 nan 0.000 0.466 133 I N 1.423 121.971 120.570 -0.036 0.000 2.582 133 I HA 0.152 4.323 4.170 0.001 0.000 0.292 133 I C -1.038 175.052 176.117 -0.044 0.000 1.066 133 I CA -0.970 60.303 61.300 -0.045 0.000 1.053 133 I CB 1.985 39.945 38.000 -0.067 0.000 1.241 133 I HN -0.154 nan 8.210 nan 0.000 0.421 134 D N 4.448 124.824 120.400 -0.040 0.000 2.277 134 D HA 0.128 4.769 4.640 0.001 0.000 0.249 134 D C 1.061 177.336 176.300 -0.042 0.000 1.134 134 D CA -0.047 53.930 54.000 -0.037 0.000 0.863 134 D CB 1.898 42.680 40.800 -0.031 0.000 1.143 134 D HN 0.504 nan 8.370 nan 0.000 0.458 135 T N 1.932 116.461 114.554 -0.042 0.000 2.699 135 T HA -0.205 4.146 4.350 0.001 0.000 0.268 135 T C 1.819 176.495 174.700 -0.040 0.000 1.036 135 T CA 1.757 63.831 62.100 -0.045 0.000 1.147 135 T CB 0.077 68.921 68.868 -0.040 0.000 0.862 135 T HN 0.558 nan 8.240 nan 0.000 0.446 136 A N 0.672 123.472 122.820 -0.033 0.000 1.972 136 A HA -0.013 4.308 4.320 0.001 0.000 0.219 136 A C 1.326 178.892 177.584 -0.030 0.000 1.169 136 A CA 1.016 53.036 52.037 -0.029 0.000 0.635 136 A CB -0.217 18.768 19.000 -0.024 0.000 0.810 136 A HN 0.411 nan 8.150 nan 0.000 0.446 143 E N -0.457 119.520 120.200 -0.373 0.000 2.185 143 E HA 0.083 4.434 4.350 0.001 0.000 0.249 143 E C 0.074 176.549 176.600 -0.209 0.000 1.408 143 E CA -0.556 55.688 56.400 -0.260 0.000 0.937 143 E CB 0.451 30.013 29.700 -0.230 0.000 1.581 143 E HN 0.007 nan 8.360 nan 0.000 0.498 144 K N 1.051 121.359 120.400 -0.153 0.000 2.286 144 K HA -0.092 4.228 4.320 0.001 0.000 0.203 144 K C 1.582 178.096 176.600 -0.143 0.000 1.045 144 K CA 2.106 58.319 56.287 -0.123 0.000 0.935 144 K CB -0.260 32.186 32.500 -0.091 0.000 0.737 144 K HN 0.438 nan 8.250 nan 0.000 0.460 145 A N 0.993 123.689 122.820 -0.207 0.000 1.855 145 A HA -0.092 4.229 4.320 0.001 0.000 0.215 145 A C 2.112 179.576 177.584 -0.199 0.000 1.191 145 A CA 1.593 53.523 52.037 -0.178 0.000 0.613 145 A CB -0.612 18.293 19.000 -0.159 0.000 0.829 145 A HN 0.341 nan 8.150 nan 0.000 0.442 146 I N 1.081 121.428 120.570 -0.372 0.000 2.248 146 I HA -0.291 3.879 4.170 0.001 0.000 0.248 146 I C 2.679 178.727 176.117 -0.115 0.000 1.107 146 I CA 1.880 63.040 61.300 -0.234 0.000 1.373 146 I CB -0.482 37.354 38.000 -0.274 0.000 1.055 146 I HN 0.539 nan 8.210 nan 0.000 0.418 147 S N 0.328 115.957 115.700 -0.118 0.000 2.555 147 S HA 0.018 4.489 4.470 0.001 0.000 0.230 147 S C 1.684 176.250 174.600 -0.056 0.000 0.978 147 S CA 0.518 58.672 58.200 -0.076 0.000 0.934 147 S CB -0.215 62.940 63.200 -0.075 0.000 0.766 147 S HN 0.452 nan 8.310 nan 0.000 0.533 148 L N 0.137 121.327 121.223 -0.056 0.000 2.433 148 L HA 0.432 4.773 4.340 0.001 0.000 0.200 148 L C 2.158 179.014 176.870 -0.023 0.000 1.059 148 L CA 0.543 55.360 54.840 -0.038 0.000 0.835 148 L CB -0.103 41.931 42.059 -0.041 0.000 1.076 148 L HN 0.376 nan 8.230 nan 0.000 0.481 149 I N -3.351 117.210 120.570 -0.015 0.000 4.227 149 I HA 0.551 4.722 4.170 0.001 0.000 0.334 149 I C 0.742 176.880 176.117 0.035 0.000 1.341 149 I CA -0.024 61.279 61.300 0.006 0.000 1.123 149 I CB 0.462 38.465 38.000 0.006 0.000 1.097 149 I HN 0.135 nan 8.210 nan 0.000 0.399 150 G N 2.237 111.053 108.800 0.027 0.000 2.712 150 G HA2 -0.235 3.726 3.960 0.001 0.000 0.686 150 G HA3 -0.235 3.726 3.960 0.001 0.000 0.686 150 G C 0.218 175.179 174.900 0.102 0.000 1.321 150 G CA 0.070 45.200 45.100 0.051 0.000 0.813 150 G HN 0.418 nan 8.290 nan 0.000 0.599 151 R N 1.180 121.744 120.500 0.107 0.000 2.073 151 R HA -0.055 4.286 4.340 0.001 0.000 0.234 151 R C -0.064 176.353 176.300 0.195 0.000 1.134 151 R CA 2.346 58.544 56.100 0.163 0.000 0.952 151 R CB -0.891 29.481 30.300 0.120 0.000 0.850 151 R HN 0.486 nan 8.270 nan 0.000 0.433 152 P HA -0.172 nan 4.420 nan 0.000 0.214 152 P C 1.126 178.442 177.300 0.026 0.000 1.163 152 P CA 1.401 64.646 63.100 0.241 0.000 0.889 152 P CB -0.045 31.941 31.700 0.475 0.000 0.790 153 L N -2.842 118.382 121.223 0.002 0.000 2.093 153 L HA -0.186 4.155 4.340 0.001 0.000 0.208 153 L C 2.620 179.423 176.870 -0.113 0.000 1.085 153 L CA 1.267 55.995 54.840 -0.186 0.000 0.755 153 L CB -0.979 41.045 42.059 -0.058 0.000 0.904 153 L HN -0.034 nan 8.230 nan 0.000 0.435 154 Y N 1.326 121.570 120.300 -0.094 0.000 2.097 154 Y HA -0.292 4.258 4.550 0.001 0.000 0.282 154 Y C 2.408 178.236 175.900 -0.121 0.000 1.152 154 Y CA 1.851 59.904 58.100 -0.077 0.000 1.136 154 Y CB -0.214 38.222 38.460 -0.040 0.000 0.975 154 Y HN 0.169 nan 8.280 nan 0.000 0.498 155 E N -0.376 119.629 120.200 -0.325 0.000 2.347 155 E HA -0.082 4.269 4.350 0.001 0.000 0.196 155 E C 2.082 178.397 176.600 -0.475 0.000 1.008 155 E CA 0.579 56.745 56.400 -0.390 0.000 0.852 155 E CB -0.122 29.528 29.700 -0.083 0.000 0.783 155 E HN 0.601 nan 8.360 nan 0.000 0.505 156 A N 0.011 122.423 122.820 -0.680 0.000 1.901 156 A HA 0.050 4.370 4.320 0.001 0.000 0.210 156 A C 1.458 178.167 177.584 -1.459 0.000 1.208 156 A CA 0.604 51.818 52.037 -1.371 0.000 0.644 156 A CB -0.087 17.750 19.000 -1.938 0.000 0.863 156 A HN 0.179 nan 8.150 nan 0.000 0.454 157 F N -1.980 117.603 119.950 -0.611 0.000 2.746 157 F HA 0.234 4.761 4.527 0.001 0.000 0.313 157 F C 1.570 177.221 175.800 -0.248 0.000 1.095 157 F CA 0.183 57.929 58.000 -0.423 0.000 1.224 157 F CB 1.103 39.878 39.000 -0.374 0.000 1.060 157 F HN 0.019 nan 8.300 nan 0.000 0.584 158 V N -0.727 119.096 119.914 -0.152 0.000 3.090 158 V HA -0.018 4.102 4.120 0.001 0.000 0.237 158 V C 2.099 178.094 176.094 -0.164 0.000 1.209 158 V CA 0.586 62.853 62.300 -0.055 0.000 1.209 158 V CB 0.240 32.115 31.823 0.088 0.000 0.971 158 V HN 0.084 nan 8.190 nan 0.000 0.477 159 K N 1.166 121.206 120.400 -0.600 0.000 2.009 159 K HA -0.159 4.162 4.320 0.001 0.000 0.210 159 K C 2.011 178.516 176.600 -0.158 0.000 1.049 159 K CA 2.111 58.084 56.287 -0.524 0.000 0.929 159 K CB -0.625 31.388 32.500 -0.812 0.000 0.714 159 K HN 0.444 nan 8.250 nan 0.000 0.440 160 G N -0.626 108.093 108.800 -0.134 0.000 2.421 160 G HA2 -0.249 3.712 3.960 0.001 0.000 0.217 160 G HA3 -0.249 3.712 3.960 0.001 0.000 0.217 160 G C 1.330 176.275 174.900 0.074 0.000 1.143 160 G CA 0.579 45.666 45.100 -0.021 0.000 0.784 160 G HN 0.388 nan 8.290 nan 0.000 0.541 161 Y N 1.881 122.160 120.300 -0.036 0.000 2.184 161 Y HA -0.048 4.502 4.550 0.001 0.000 0.290 161 Y C 3.128 179.081 175.900 0.088 0.000 1.129 161 Y CA 1.916 60.029 58.100 0.022 0.000 1.144 161 Y CB -0.290 38.178 38.460 0.014 0.000 0.995 161 Y HN 0.185 nan 8.280 nan 0.000 0.513 162 T N 0.392 115.064 114.554 0.196 0.000 2.746 162 T HA -0.218 4.132 4.350 0.001 0.000 0.267 162 T C 2.137 176.962 174.700 0.208 0.000 1.039 162 T CA 1.441 63.668 62.100 0.212 0.000 1.142 162 T CB -0.814 68.154 68.868 0.166 0.000 0.866 162 T HN 0.442 nan 8.240 nan 0.000 0.444 163 A N 1.885 124.779 122.820 0.124 0.000 1.908 163 A HA -0.170 4.151 4.320 0.001 0.000 0.218 163 A C 2.282 179.935 177.584 0.114 0.000 1.181 163 A CA 1.651 53.760 52.037 0.120 0.000 0.627 163 A CB -0.445 18.597 19.000 0.070 0.000 0.818 163 A HN 0.473 nan 8.150 nan 0.000 0.445 164 K N -0.782 119.646 120.400 0.047 0.000 2.057 164 K HA -0.139 4.181 4.320 0.001 0.000 0.206 164 K C 2.354 178.947 176.600 -0.013 0.000 1.050 164 K CA 1.442 57.731 56.287 0.004 0.000 0.935 164 K CB -0.215 32.252 32.500 -0.055 0.000 0.715 164 K HN 0.596 nan 8.250 nan 0.000 0.439 165 Q N -0.578 119.188 119.800 -0.058 0.000 2.061 165 Q HA -0.185 4.155 4.340 0.001 0.000 0.204 165 Q C 1.503 177.443 176.000 -0.101 0.000 0.984 165 Q CA 1.723 57.464 55.803 -0.105 0.000 0.846 165 Q CB -0.053 28.633 28.738 -0.087 0.000 0.902 165 Q HN 0.426 nan 8.270 nan 0.000 0.421 166 W N -0.355 120.952 121.300 0.012 0.000 3.114 166 W HA 0.102 4.762 4.660 0.001 0.000 0.279 166 W C 0.298 176.873 176.519 0.094 0.000 1.277 166 W CA -0.216 57.164 57.345 0.057 0.000 1.630 166 W CB 0.709 30.200 29.460 0.051 0.000 1.087 166 W HN 0.053 nan 8.180 nan 0.000 0.637 167 Q N 0.226 120.175 119.800 0.249 0.000 2.461 167 Q HA -0.207 4.134 4.340 0.001 0.000 0.264 167 Q C 0.182 176.306 176.000 0.207 0.000 1.085 167 Q CA 1.840 57.762 55.803 0.198 0.000 1.006 167 Q CB -2.556 26.299 28.738 0.196 0.000 1.437 167 Q HN 0.420 nan 8.270 nan 0.000 0.514 168 T N -3.954 110.737 114.554 0.228 0.000 2.909 168 T HA 0.450 4.801 4.350 0.001 0.000 0.299 168 T C -0.417 174.356 174.700 0.122 0.000 1.073 168 T CA -0.934 61.269 62.100 0.173 0.000 0.999 168 T CB 2.569 71.555 68.868 0.196 0.000 1.098 168 T HN -0.036 nan 8.240 nan 0.000 0.477 169 D N 2.592 123.042 120.400 0.084 0.000 2.487 169 D HA 0.180 4.820 4.640 0.001 0.000 0.243 169 D C -1.356 174.974 176.300 0.049 0.000 1.154 169 D CA -1.610 52.428 54.000 0.062 0.000 0.876 169 D CB 1.429 42.258 40.800 0.049 0.000 1.161 169 D HN 0.283 nan 8.370 nan 0.000 0.478 170 P HA -0.094 nan 4.420 nan 0.000 0.220 170 P C 1.077 178.386 177.300 0.016 0.000 1.148 170 P CA 0.911 64.035 63.100 0.041 0.000 0.803 170 P CB 0.234 32.014 31.700 0.135 0.000 0.782 171 K N -0.030 120.389 120.400 0.033 0.000 2.173 171 K HA -0.211 4.109 4.320 0.001 0.000 0.207 171 K C 1.536 178.127 176.600 -0.014 0.000 1.046 171 K CA 1.524 57.815 56.287 0.006 0.000 0.929 171 K CB -0.241 32.270 32.500 0.018 0.000 0.720 171 K HN 0.329 nan 8.250 nan 0.000 0.453 172 E N -0.115 120.079 120.200 -0.011 0.000 2.476 172 E HA 0.120 4.471 4.350 0.001 0.000 0.199 172 E C -0.092 176.484 176.600 -0.041 0.000 1.021 172 E CA -0.244 56.149 56.400 -0.012 0.000 0.907 172 E CB 0.407 30.116 29.700 0.015 0.000 0.974 172 E HN 0.127 nan 8.360 nan 0.000 0.489 173 L N 2.546 123.712 121.223 -0.094 0.000 2.418 173 L HA 0.263 4.604 4.340 0.001 0.000 0.265 173 L C -1.963 174.811 176.870 -0.160 0.000 1.143 173 L CA -2.098 52.630 54.840 -0.188 0.000 0.809 173 L CB 0.058 41.894 42.059 -0.372 0.000 1.124 173 L HN -0.093 nan 8.230 nan 0.000 0.456 174 P HA 0.057 nan 4.420 nan 0.000 0.275 174 P C -0.063 177.165 177.300 -0.120 0.000 1.227 174 P CA -0.297 62.735 63.100 -0.113 0.000 0.781 174 P CB 1.180 32.828 31.700 -0.086 0.000 0.906 175 A N 3.522 126.289 122.820 -0.088 0.000 2.019 175 A HA -0.090 4.231 4.320 0.001 0.000 0.219 175 A C 2.186 179.728 177.584 -0.070 0.000 1.164 175 A CA 1.813 53.801 52.037 -0.082 0.000 0.644 175 A CB -1.426 17.533 19.000 -0.068 0.000 0.805 175 A HN 0.583 nan 8.150 nan 0.000 0.449 176 A N 0.379 123.164 122.820 -0.058 0.000 2.032 176 A HA -0.235 4.086 4.320 0.001 0.000 0.221 176 A C 1.797 179.355 177.584 -0.044 0.000 1.165 176 A CA 1.941 53.953 52.037 -0.041 0.000 0.645 176 A CB -0.716 18.267 19.000 -0.027 0.000 0.807 176 A HN 0.539 nan 8.150 nan 0.000 0.453 177 N N -0.540 118.114 118.700 -0.078 0.000 2.258 177 N HA -0.044 4.697 4.740 0.001 0.000 0.187 177 N C 0.225 175.706 175.510 -0.048 0.000 1.012 177 N CA 0.981 53.977 53.050 -0.089 0.000 0.870 177 N CB -0.225 38.132 38.487 -0.218 0.000 0.977 177 N HN 0.560 nan 8.380 nan 0.000 0.434 178 I N -0.950 119.591 120.570 -0.048 0.000 2.433 178 I HA 0.139 4.310 4.170 0.001 0.000 0.292 178 I C 0.654 176.757 176.117 -0.024 0.000 1.001 178 I CA -0.286 60.998 61.300 -0.026 0.000 1.119 178 I CB 2.300 40.282 38.000 -0.029 0.000 1.289 178 I HN -0.126 nan 8.210 nan 0.000 0.438 179 T N 3.993 118.539 114.554 -0.013 0.000 3.071 179 T HA 0.188 4.539 4.350 0.001 0.000 0.239 179 T C 0.462 175.150 174.700 -0.020 0.000 0.997 179 T CA 0.297 62.388 62.100 -0.015 0.000 1.134 179 T CB 0.229 69.094 68.868 -0.005 0.000 0.928 179 T HN 0.529 nan 8.240 nan 0.000 0.453 180 R N 0.432 120.920 120.500 -0.020 0.000 2.807 180 R HA 0.738 5.079 4.340 0.001 0.000 0.276 180 R C -1.879 174.398 176.300 -0.038 0.000 0.979 180 R CA -0.985 55.097 56.100 -0.031 0.000 0.928 180 R CB 1.500 31.779 30.300 -0.034 0.000 1.191 180 R HN -0.005 nan 8.270 nan 0.000 0.471 181 L N 2.792 123.985 121.223 -0.050 0.000 2.480 181 L HA 0.360 4.701 4.340 0.001 0.000 0.253 181 L C -2.438 174.372 176.870 -0.101 0.000 1.324 181 L CA -1.973 52.829 54.840 -0.064 0.000 0.916 181 L CB 1.287 43.323 42.059 -0.038 0.000 1.160 181 L HN 0.611 nan 8.230 nan 0.000 0.503 182 P HA 0.268 nan 4.420 nan 0.000 0.275 182 P C -0.663 176.467 177.300 -0.283 0.000 1.227 182 P CA -0.134 62.858 63.100 -0.180 0.000 0.781 182 P CB 1.767 33.359 31.700 -0.179 0.000 0.906 183 V N 4.233 123.921 119.914 -0.376 0.000 2.483 183 V HA 0.336 4.456 4.120 0.001 0.000 0.295 183 V C 0.895 176.467 176.094 -0.870 0.000 1.035 183 V CA -0.818 61.137 62.300 -0.574 0.000 0.896 183 V CB 1.367 32.876 31.823 -0.524 0.000 0.986 183 V HN 0.474 nan 8.190 nan 0.000 0.447 184 R N 3.142 123.227 120.500 -0.691 0.000 2.340 184 R HA 0.293 4.634 4.340 0.001 0.000 0.300 184 R C -0.909 174.977 176.300 -0.690 0.000 1.069 184 R CA -0.141 55.599 56.100 -0.599 0.000 0.984 184 R CB 0.550 30.616 30.300 -0.390 0.000 1.003 184 R HN 0.688 nan 8.270 nan 0.000 0.459 185 Y N 1.303 121.507 120.300 -0.160 0.000 2.933 185 Y HA 0.194 4.745 4.550 0.001 0.000 0.380 185 Y C 0.384 176.190 175.900 -0.157 0.000 1.056 185 Y CA -0.220 57.784 58.100 -0.160 0.000 1.704 185 Y CB 0.775 39.161 38.460 -0.123 0.000 1.558 185 Y HN 0.471 nan 8.280 nan 0.000 0.501 186 T N -1.286 113.182 114.554 -0.144 0.000 2.821 186 T HA 0.242 4.592 4.350 0.001 0.000 0.306 186 T C 0.046 174.611 174.700 -0.224 0.000 1.313 186 T CA -0.594 61.439 62.100 -0.112 0.000 1.012 186 T CB 0.762 69.602 68.868 -0.047 0.000 1.298 186 T HN 0.125 nan 8.240 nan 0.000 0.502 187 F N 0.767 120.721 119.950 0.006 0.000 2.811 187 F HA 0.162 4.690 4.527 0.001 0.000 0.301 187 F C 1.224 176.990 175.800 -0.057 0.000 1.151 187 F CA -0.243 57.751 58.000 -0.011 0.000 1.412 187 F CB 0.221 39.233 39.000 0.019 0.000 1.113 187 F HN 0.418 nan 8.300 nan 0.000 0.579 188 D N 1.436 121.865 120.400 0.048 0.000 2.363 188 D HA -0.074 4.567 4.640 0.001 0.000 0.263 188 D C 0.636 176.880 176.300 -0.092 0.000 1.258 188 D CA 0.215 54.203 54.000 -0.021 0.000 0.907 188 D CB 0.200 40.972 40.800 -0.046 0.000 1.107 188 D HN 0.182 nan 8.370 nan 0.000 0.495 189 N N 3.430 122.074 118.700 -0.093 0.000 2.275 189 N HA -0.006 4.735 4.740 0.001 0.000 0.236 189 N C -0.020 175.391 175.510 -0.164 0.000 1.154 189 N CA -0.513 52.440 53.050 -0.163 0.000 0.866 189 N CB 0.014 38.391 38.487 -0.184 0.000 1.093 189 N HN 0.299 nan 8.380 nan 0.000 0.515 190 R N 0.428 120.849 120.500 -0.132 0.000 2.370 190 R HA -0.005 4.336 4.340 0.001 0.000 0.309 190 R C 0.467 176.677 176.300 -0.150 0.000 1.059 190 R CA -0.356 55.675 56.100 -0.114 0.000 0.981 190 R CB 0.222 30.474 30.300 -0.080 0.000 0.972 190 R HN 0.115 nan 8.270 nan 0.000 0.437 191 Y N 4.800 124.899 120.300 -0.335 0.000 2.163 191 Y HA -0.033 4.518 4.550 0.001 0.000 0.288 191 Y C -0.246 175.320 175.900 -0.556 0.000 1.136 191 Y CA 1.503 59.292 58.100 -0.519 0.000 1.147 191 Y CB 0.198 38.215 38.460 -0.738 0.000 0.987 191 Y HN 0.500 nan 8.280 nan 0.000 0.509 192 F N -0.640 119.278 119.950 -0.053 0.000 2.397 192 F HA 0.245 4.773 4.527 0.001 0.000 0.331 192 F C 1.185 176.879 175.800 -0.176 0.000 1.090 192 F CA -0.175 57.703 58.000 -0.204 0.000 1.065 192 F CB 1.392 40.191 39.000 -0.335 0.000 1.184 192 F HN -0.163 nan 8.300 nan 0.000 0.499 193 S N -1.341 114.379 115.700 0.033 0.000 2.593 193 S HA 0.195 4.666 4.470 0.001 0.000 0.236 193 S C -0.288 174.283 174.600 -0.049 0.000 0.991 193 S CA -0.628 57.550 58.200 -0.036 0.000 0.963 193 S CB -0.402 62.761 63.200 -0.062 0.000 0.865 193 S HN 0.451 nan 8.310 nan 0.000 0.488 194 D N 2.199 122.574 120.400 -0.041 0.000 2.354 194 D HA 0.261 4.902 4.640 0.001 0.000 0.247 194 D C 0.937 177.091 176.300 -0.243 0.000 1.138 194 D CA -0.004 53.925 54.000 -0.118 0.000 0.958 194 D CB 1.490 42.231 40.800 -0.098 0.000 1.144 194 D HN 0.092 nan 8.370 nan 0.000 0.458 195 T N 0.092 114.397 114.554 -0.415 0.000 2.821 195 T HA -0.116 4.234 4.350 0.001 0.000 0.267 195 T C 0.358 174.474 174.700 -0.974 0.000 1.046 195 T CA 1.285 62.942 62.100 -0.737 0.000 1.139 195 T CB -0.159 68.068 68.868 -1.068 0.000 0.871 195 T HN 0.367 nan 8.240 nan 0.000 0.454 196 Y N 0.356 120.360 120.300 -0.492 0.000 2.446 196 Y HA 0.711 5.261 4.550 0.001 0.000 0.345 196 Y C 0.096 175.643 175.900 -0.588 0.000 0.984 196 Y CA -1.320 56.276 58.100 -0.841 0.000 1.058 196 Y CB 1.649 38.960 38.460 -1.915 0.000 1.220 196 Y HN -0.022 nan 8.280 nan 0.000 0.455 197 E N 0.922 120.969 120.200 -0.254 0.000 2.392 197 E HA 0.718 5.069 4.350 0.001 0.000 0.279 197 E C -1.065 175.683 176.600 0.246 0.000 0.964 197 E CA -0.758 55.665 56.400 0.037 0.000 0.777 197 E CB 2.518 32.279 29.700 0.103 0.000 1.249 197 E HN 0.939 nan 8.360 nan 0.000 0.449 198 G N 1.395 110.480 108.800 0.476 0.000 2.321 198 G HA2 0.271 4.231 3.960 0.001 0.000 0.298 198 G HA3 0.271 4.231 3.960 0.001 0.000 0.298 198 G C -1.864 173.501 174.900 0.775 0.000 1.385 198 G CA -0.939 44.542 45.100 0.636 0.000 0.856 198 G HN 0.405 nan 8.290 nan 0.000 0.584 199 L N 1.448 123.030 121.223 0.600 0.000 2.322 199 L HA 0.513 4.854 4.340 0.001 0.000 0.279 199 L C -1.895 175.062 176.870 0.145 0.000 1.036 199 L CA -2.164 52.928 54.840 0.420 0.000 0.807 199 L CB 2.340 44.516 42.059 0.195 0.000 1.226 199 L HN 0.297 nan 8.230 nan 0.000 0.433 200 P HA 0.006 nan 4.420 nan 0.000 0.263 200 P C 0.377 177.554 177.300 -0.206 0.000 1.195 200 P CA 0.044 62.766 63.100 -0.631 0.000 0.762 200 P CB 0.657 31.977 31.700 -0.632 0.000 0.799 201 T N 1.314 115.724 114.554 -0.239 0.000 2.684 201 T HA -0.142 4.209 4.350 0.001 0.000 0.267 201 T C 0.882 175.492 174.700 -0.151 0.000 1.036 201 T CA 1.686 63.731 62.100 -0.092 0.000 1.148 201 T CB -0.429 68.373 68.868 -0.109 0.000 0.863 201 T HN 0.435 nan 8.240 nan 0.000 0.436 202 D N 0.529 120.820 120.400 -0.181 0.000 2.339 202 D HA 0.378 5.018 4.640 0.001 0.000 0.217 202 D C 1.044 177.262 176.300 -0.136 0.000 1.050 202 D CA 0.569 54.476 54.000 -0.155 0.000 0.856 202 D CB 0.095 40.821 40.800 -0.124 0.000 0.922 202 D HN 0.542 nan 8.370 nan 0.000 0.518 203 G N -0.326 108.395 108.800 -0.133 0.000 2.603 203 G HA2 -0.266 3.694 3.960 0.001 0.000 0.686 203 G HA3 -0.266 3.694 3.960 0.001 0.000 0.686 203 G C 0.131 175.015 174.900 -0.027 0.000 1.286 203 G CA -0.638 44.428 45.100 -0.056 0.000 0.871 203 G HN 0.117 nan 8.290 nan 0.000 0.568 204 Y N 0.086 120.420 120.300 0.056 0.000 2.243 204 Y HA -0.012 4.538 4.550 0.001 0.000 0.293 204 Y C 3.434 179.299 175.900 -0.058 0.000 1.124 204 Y CA 2.402 60.541 58.100 0.065 0.000 1.159 204 Y CB -0.283 38.118 38.460 -0.099 0.000 1.008 204 Y HN 0.648 nan 8.280 nan 0.000 0.527 205 T N -0.048 114.499 114.554 -0.011 0.000 2.684 205 T HA -0.282 4.069 4.350 0.001 0.000 0.267 205 T C 2.176 176.865 174.700 -0.017 0.000 1.036 205 T CA 1.442 63.496 62.100 -0.076 0.000 1.148 205 T CB -0.654 68.088 68.868 -0.209 0.000 0.863 205 T HN 0.457 nan 8.240 nan 0.000 0.436 206 A N 0.757 123.575 122.820 -0.003 0.000 1.940 206 A HA -0.144 4.177 4.320 0.001 0.000 0.219 206 A C 2.062 179.702 177.584 0.094 0.000 1.176 206 A CA 1.750 53.797 52.037 0.016 0.000 0.631 206 A CB -0.980 18.009 19.000 -0.019 0.000 0.814 206 A HN 0.722 nan 8.150 nan 0.000 0.446 207 W N 0.648 121.885 121.300 -0.104 0.000 2.379 207 W HA -0.063 4.598 4.660 0.001 0.000 0.307 207 W C 1.690 178.151 176.519 -0.095 0.000 1.200 207 W CA 1.526 58.822 57.345 -0.083 0.000 1.297 207 W CB -0.982 28.421 29.460 -0.094 0.000 1.140 207 W HN 0.251 nan 8.180 nan 0.000 0.507 208 L N 0.922 122.090 121.223 -0.091 0.000 2.046 208 L HA -0.263 4.078 4.340 0.001 0.000 0.208 208 L C 2.902 179.664 176.870 -0.181 0.000 1.077 208 L CA 1.586 56.226 54.840 -0.333 0.000 0.747 208 L CB -1.098 40.705 42.059 -0.427 0.000 0.896 208 L HN -0.011 nan 8.230 nan 0.000 0.432 209 Q N -0.197 119.558 119.800 -0.076 0.000 2.061 209 Q HA -0.204 4.137 4.340 0.001 0.000 0.204 209 Q C 1.989 177.979 176.000 -0.017 0.000 0.984 209 Q CA 1.339 57.118 55.803 -0.040 0.000 0.846 209 Q CB -0.580 28.154 28.738 -0.008 0.000 0.902 209 Q HN 0.518 nan 8.270 nan 0.000 0.421 210 N N 0.605 119.328 118.700 0.037 0.000 2.205 210 N HA -0.077 4.664 4.740 0.001 0.000 0.186 210 N C 1.737 177.293 175.510 0.077 0.000 1.015 210 N CA 1.022 54.138 53.050 0.110 0.000 0.862 210 N CB -0.170 38.447 38.487 0.217 0.000 0.986 210 N HN 0.307 nan 8.380 nan 0.000 0.429 211 M N -0.517 118.985 119.600 -0.163 0.000 2.296 211 M HA -0.032 4.449 4.480 0.001 0.000 0.265 211 M C 1.518 177.688 176.300 -0.215 0.000 1.064 211 M CA 0.989 56.007 55.300 -0.469 0.000 1.109 211 M CB -0.019 32.208 32.600 -0.623 0.000 1.396 211 M HN 0.087 nan 8.290 nan 0.000 0.430 212 A N -0.615 122.126 122.820 -0.132 0.000 2.348 212 A HA 0.488 4.809 4.320 0.001 0.000 0.224 212 A C 2.101 179.665 177.584 -0.035 0.000 1.227 212 A CA 0.640 52.622 52.037 -0.091 0.000 0.885 212 A CB -0.330 18.609 19.000 -0.101 0.000 0.933 212 A HN 0.378 nan 8.150 nan 0.000 0.506 213 A N 0.292 123.111 122.820 -0.002 0.000 1.933 213 A HA -0.060 4.261 4.320 0.001 0.000 0.218 213 A C 1.052 178.665 177.584 0.048 0.000 1.175 213 A CA 1.150 53.205 52.037 0.030 0.000 0.628 213 A CB -0.594 18.438 19.000 0.052 0.000 0.814 213 A HN 0.548 nan 8.150 nan 0.000 0.444 214 D N -1.257 119.173 120.400 0.049 0.000 2.515 214 D HA -0.056 4.585 4.640 0.001 0.000 0.232 214 D C 1.457 177.781 176.300 0.041 0.000 1.157 214 D CA 0.728 54.763 54.000 0.057 0.000 0.871 214 D CB 0.324 41.134 40.800 0.017 0.000 1.200 214 D HN 0.545 nan 8.370 nan 0.000 0.466 215 H N 2.744 121.826 119.070 0.020 0.000 2.524 215 H HA 0.041 4.598 4.556 0.001 0.000 0.282 215 H C 1.243 176.590 175.328 0.031 0.000 1.016 215 H CA 0.632 56.693 56.048 0.022 0.000 1.270 215 H CB 0.082 29.854 29.762 0.017 0.000 1.394 215 H HN 0.352 nan 8.280 nan 0.000 0.568 216 R N 0.601 120.818 120.500 -0.472 0.000 2.313 216 R HA 0.312 4.653 4.340 0.001 0.000 0.199 216 R C 0.269 176.512 176.300 -0.095 0.000 0.958 216 R CA 0.144 56.066 56.100 -0.296 0.000 1.047 216 R CB 0.259 30.367 30.300 -0.320 0.000 0.955 216 R HN 0.301 nan 8.270 nan 0.000 0.481 217 I N 1.249 121.778 120.570 -0.068 0.000 2.330 217 I HA 0.165 4.335 4.170 0.001 0.000 0.289 217 I C -0.239 175.868 176.117 -0.015 0.000 1.001 217 I CA -0.356 60.917 61.300 -0.045 0.000 1.193 217 I CB 1.467 39.432 38.000 -0.058 0.000 1.345 217 I HN 0.002 nan 8.210 nan 0.000 0.461 218 E N 5.553 125.744 120.200 -0.014 0.000 2.179 218 E HA 0.531 4.882 4.350 0.001 0.000 0.275 218 E C -1.168 175.394 176.600 -0.063 0.000 0.945 218 E CA -0.758 55.639 56.400 -0.005 0.000 0.792 218 E CB 2.953 32.692 29.700 0.065 0.000 1.125 218 E HN 0.256 nan 8.360 nan 0.000 0.397 219 V N 3.526 123.411 119.914 -0.049 0.000 2.417 219 V HA 0.372 4.492 4.120 0.001 0.000 0.291 219 V C -0.091 175.971 176.094 -0.053 0.000 1.024 219 V CA -0.693 61.566 62.300 -0.069 0.000 0.861 219 V CB 1.507 33.288 31.823 -0.070 0.000 0.985 219 V HN 0.565 nan 8.190 nan 0.000 0.436 220 R N 4.300 124.763 120.500 -0.062 0.000 2.310 220 R HA 0.639 4.979 4.340 0.001 0.000 0.324 220 R C -0.956 175.306 176.300 -0.064 0.000 0.955 220 R CA -0.497 55.576 56.100 -0.046 0.000 0.830 220 R CB 1.233 31.512 30.300 -0.034 0.000 1.154 220 R HN 0.620 nan 8.270 nan 0.000 0.458 221 L N 2.591 123.775 121.223 -0.066 0.000 2.416 221 L HA 0.277 4.618 4.340 0.001 0.000 0.262 221 L C 0.738 177.559 176.870 -0.082 0.000 1.093 221 L CA -0.687 54.098 54.840 -0.092 0.000 0.801 221 L CB 0.663 42.666 42.059 -0.095 0.000 1.191 221 L HN 0.753 nan 8.230 nan 0.000 0.459 222 N N -0.314 118.323 118.700 -0.105 0.000 2.714 222 N HA -0.150 4.591 4.740 0.001 0.000 0.250 222 N C -0.629 174.844 175.510 -0.062 0.000 1.117 222 N CA 1.039 54.038 53.050 -0.085 0.000 0.719 222 N CB -1.353 37.094 38.487 -0.067 0.000 1.081 222 N HN 0.702 nan 8.380 nan 0.000 0.557 223 T N 0.480 114.997 114.554 -0.061 0.000 2.864 223 T HA 0.132 4.482 4.350 0.001 0.000 0.299 223 T C -0.492 174.193 174.700 -0.025 0.000 1.011 223 T CA -0.623 61.452 62.100 -0.041 0.000 0.975 223 T CB 2.301 71.148 68.868 -0.035 0.000 0.962 223 T HN -0.031 nan 8.240 nan 0.000 0.448 224 D N 1.987 122.381 120.400 -0.011 0.000 2.317 224 D HA 0.016 4.657 4.640 0.001 0.000 0.252 224 D C 0.907 177.216 176.300 0.015 0.000 1.174 224 D CA -0.586 53.433 54.000 0.031 0.000 0.866 224 D CB 0.686 41.523 40.800 0.061 0.000 1.127 224 D HN 0.645 nan 8.370 nan 0.000 0.467 225 W N 4.570 125.731 121.300 -0.231 0.000 2.305 225 W HA -0.298 4.363 4.660 0.001 0.000 0.308 225 W C 0.788 177.030 176.519 -0.461 0.000 1.226 225 W CA 0.958 58.061 57.345 -0.404 0.000 1.253 225 W CB -0.222 28.908 29.460 -0.550 0.000 1.146 225 W HN 0.458 nan 8.180 nan 0.000 0.507 226 F N 1.070 120.919 119.950 -0.168 0.000 2.546 226 F HA -0.151 4.377 4.527 0.001 0.000 0.298 226 F C 1.939 177.554 175.800 -0.309 0.000 1.120 226 F CA 1.204 59.002 58.000 -0.336 0.000 1.456 226 F CB -0.659 38.212 39.000 -0.216 0.000 1.088 226 F HN -0.212 nan 8.300 nan 0.000 0.572 227 D N -0.451 119.875 120.400 -0.122 0.000 2.305 227 D HA -0.027 4.614 4.640 0.001 0.000 0.206 227 D C 2.176 178.350 176.300 -0.211 0.000 0.974 227 D CA 1.150 55.073 54.000 -0.129 0.000 0.871 227 D CB 0.214 40.971 40.800 -0.071 0.000 0.947 227 D HN 0.308 nan 8.370 nan 0.000 0.516 228 V N -1.321 118.396 119.914 -0.329 0.000 3.548 228 V HA 0.177 4.298 4.120 0.001 0.000 0.279 228 V C 2.068 177.809 176.094 -0.588 0.000 1.446 228 V CA -0.195 61.898 62.300 -0.346 0.000 1.023 228 V CB 0.114 31.806 31.823 -0.219 0.000 0.820 228 V HN -0.023 nan 8.190 nan 0.000 0.438 229 R N 2.242 122.139 120.500 -1.006 0.000 2.105 229 R HA -0.054 4.286 4.340 0.001 0.000 0.239 229 R C 2.058 177.933 176.300 -0.708 0.000 1.135 229 R CA 2.207 57.449 56.100 -1.430 0.000 0.967 229 R CB -1.222 27.937 30.300 -1.902 0.000 0.861 229 R HN 0.493 nan 8.270 nan 0.000 0.442 230 G N 1.700 110.217 108.800 -0.471 0.000 2.403 230 G HA2 -0.293 3.668 3.960 0.001 0.000 0.216 230 G HA3 -0.293 3.668 3.960 0.001 0.000 0.216 230 G C 1.543 176.324 174.900 -0.198 0.000 1.154 230 G CA 0.630 45.566 45.100 -0.273 0.000 0.784 230 G HN 0.653 nan 8.290 nan 0.000 0.538 231 Q N -0.366 119.314 119.800 -0.200 0.000 2.432 231 Q HA 0.262 4.602 4.340 0.001 0.000 0.205 231 Q C 2.030 177.983 176.000 -0.078 0.000 0.945 231 Q CA 0.400 56.134 55.803 -0.115 0.000 0.924 231 Q CB -0.077 28.606 28.738 -0.092 0.000 1.016 231 Q HN 0.470 nan 8.270 nan 0.000 0.503 232 L N -0.344 120.788 121.223 -0.151 0.000 2.362 232 L HA 0.150 4.491 4.340 0.001 0.000 0.204 232 L C 2.598 179.504 176.870 0.059 0.000 1.060 232 L CA -0.057 54.748 54.840 -0.058 0.000 0.827 232 L CB -0.026 41.877 42.059 -0.259 0.000 1.027 232 L HN 0.065 nan 8.230 nan 0.000 0.474 233 R N 0.512 120.959 120.500 -0.089 0.000 2.081 233 R HA -0.111 4.229 4.340 0.001 0.000 0.235 233 R C -0.455 175.935 176.300 0.150 0.000 1.131 233 R CA 1.310 57.464 56.100 0.090 0.000 0.960 233 R CB -1.698 28.602 30.300 0.001 0.000 0.856 233 R HN 0.302 nan 8.270 nan 0.000 0.436 234 P HA -0.077 nan 4.420 nan 0.000 0.221 234 P C 1.034 178.387 177.300 0.089 0.000 1.145 234 P CA 1.412 64.552 63.100 0.067 0.000 0.795 234 P CB -0.196 31.521 31.700 0.028 0.000 0.775 235 G N -1.807 107.067 108.800 0.123 0.000 2.777 235 G HA2 -0.005 3.956 3.960 0.001 0.000 0.211 235 G HA3 -0.005 3.956 3.960 0.001 0.000 0.211 235 G C 0.478 175.460 174.900 0.138 0.000 1.149 235 G CA 0.156 45.324 45.100 0.114 0.000 0.785 235 G HN 0.184 nan 8.290 nan 0.000 0.536 236 S N 0.588 116.421 115.700 0.222 0.000 2.407 236 S HA 0.290 4.761 4.470 0.001 0.000 0.166 236 S C -2.073 172.663 174.600 0.227 0.000 1.445 236 S CA -0.604 57.722 58.200 0.209 0.000 1.260 236 S CB 1.730 65.089 63.200 0.264 0.000 1.401 236 S HN -0.013 nan 8.310 nan 0.000 0.379 237 P HA -0.061 nan 4.420 nan 0.000 0.218 237 P C 1.249 178.642 177.300 0.155 0.000 1.148 237 P CA 0.903 64.093 63.100 0.148 0.000 0.822 237 P CB 0.173 31.932 31.700 0.098 0.000 0.784 238 A N -0.944 121.954 122.820 0.131 0.000 2.218 238 A HA 0.408 4.729 4.320 0.001 0.000 0.209 238 A C 1.216 178.892 177.584 0.153 0.000 1.168 238 A CA 0.202 52.317 52.037 0.130 0.000 0.804 238 A CB -0.942 18.113 19.000 0.090 0.000 0.834 238 A HN 0.202 nan 8.150 nan 0.000 0.482 239 A N 1.607 124.516 122.820 0.148 0.000 2.524 239 A HA 0.492 4.813 4.320 0.001 0.000 0.250 239 A C -2.307 175.394 177.584 0.195 0.000 1.078 239 A CA -0.836 51.269 52.037 0.113 0.000 0.761 239 A CB -0.328 18.640 19.000 -0.053 0.000 1.012 239 A HN 0.280 nan 8.150 nan 0.000 0.500 240 P HA 0.399 nan 4.420 nan 0.000 0.276 240 P C -0.823 176.552 177.300 0.124 0.000 1.261 240 P CA -0.414 62.758 63.100 0.120 0.000 0.800 240 P CB 0.751 32.489 31.700 0.064 0.000 1.066 241 V N 1.178 121.122 119.914 0.051 0.000 2.444 241 V HA 0.210 4.331 4.120 0.001 0.000 0.294 241 V C -0.169 175.828 176.094 -0.162 0.000 1.022 241 V CA -0.687 61.574 62.300 -0.066 0.000 0.850 241 V CB 1.913 33.651 31.823 -0.141 0.000 0.992 241 V HN 0.191 nan 8.190 nan 0.000 0.426 242 V N 5.655 125.468 119.914 -0.169 0.000 2.334 242 V HA 0.259 4.379 4.120 0.001 0.000 0.267 242 V C -0.593 175.340 176.094 -0.268 0.000 1.040 242 V CA -0.559 61.650 62.300 -0.151 0.000 0.866 242 V CB 0.505 32.316 31.823 -0.021 0.000 1.019 242 V HN 0.775 nan 8.190 nan 0.000 0.468 243 Y N 4.726 124.720 120.300 -0.510 0.000 2.434 243 Y HA 0.426 4.977 4.550 0.001 0.000 0.341 243 Y C 1.189 176.844 175.900 -0.408 0.000 0.965 243 Y CA -0.541 57.208 58.100 -0.586 0.000 1.205 243 Y CB 1.514 39.465 38.460 -0.848 0.000 1.121 243 Y HN 0.692 nan 8.280 nan 0.000 0.507 244 T N 1.774 115.861 114.554 -0.780 0.000 3.248 244 T HA 0.479 4.830 4.350 0.001 0.000 0.271 244 T C 0.585 174.851 174.700 -0.724 0.000 1.005 244 T CA -0.019 61.703 62.100 -0.631 0.000 0.902 244 T CB -0.493 68.141 68.868 -0.389 0.000 1.102 244 T HN 0.706 nan 8.240 nan 0.000 0.548 245 G N 1.719 109.718 108.800 -1.336 0.000 2.557 245 G HA2 0.648 4.608 3.960 0.001 0.000 0.302 245 G HA3 0.648 4.608 3.960 0.001 0.000 0.302 245 G C -2.956 171.793 174.900 -0.251 0.000 1.311 245 G CA -2.172 42.479 45.100 -0.748 0.000 1.030 245 G HN 0.141 nan 8.290 nan 0.000 0.509 246 P HA 0.036 nan 4.420 nan 0.000 0.264 246 P C 1.112 178.628 177.300 0.361 0.000 1.193 246 P CA -0.228 62.969 63.100 0.160 0.000 0.763 246 P CB 0.963 32.705 31.700 0.070 0.000 0.810 247 L N 3.115 124.532 121.223 0.324 0.000 2.027 247 L HA -0.156 4.185 4.340 0.001 0.000 0.206 247 L C 1.573 178.397 176.870 -0.076 0.000 1.074 247 L CA 2.115 57.115 54.840 0.267 0.000 0.745 247 L CB -0.438 41.731 42.059 0.183 0.000 0.898 247 L HN 0.413 nan 8.230 nan 0.000 0.433 248 D N -1.010 119.226 120.400 -0.274 0.000 2.178 248 D HA -0.254 4.386 4.640 0.001 0.000 0.202 248 D C 2.175 178.153 176.300 -0.536 0.000 0.974 248 D CA 0.758 54.388 54.000 -0.617 0.000 0.841 248 D CB -0.561 40.185 40.800 -0.089 0.000 0.953 248 D HN 0.154 nan 8.370 nan 0.000 0.478 249 R N -0.244 119.953 120.500 -0.504 0.000 2.075 249 R HA -0.156 4.184 4.340 0.001 0.000 0.232 249 R C 2.156 178.070 176.300 -0.642 0.000 1.126 249 R CA 0.755 56.351 56.100 -0.839 0.000 0.963 249 R CB -1.030 29.042 30.300 -0.380 0.000 0.858 249 R HN 0.324 nan 8.270 nan 0.000 0.435 250 Y N 0.104 120.180 120.300 -0.375 0.000 2.139 250 Y HA -0.244 4.307 4.550 0.001 0.000 0.282 250 Y C 0.943 176.455 175.900 -0.646 0.000 1.179 250 Y CA 1.952 59.773 58.100 -0.466 0.000 1.161 250 Y CB -0.237 37.915 38.460 -0.513 0.000 0.970 250 Y HN -0.021 nan 8.280 nan 0.000 0.511 251 F N 1.012 120.927 119.950 -0.058 0.000 2.819 251 F HA 0.175 4.703 4.527 0.001 0.000 0.294 251 F C 0.354 176.095 175.800 -0.098 0.000 1.166 251 F CA -0.237 57.769 58.000 0.011 0.000 1.374 251 F CB -0.247 38.902 39.000 0.249 0.000 0.956 251 F HN -0.006 nan 8.300 nan 0.000 0.509 252 D N -0.720 119.526 120.400 -0.257 0.000 2.983 252 D HA -0.314 4.326 4.640 0.001 0.000 0.225 252 D C -0.170 176.105 176.300 -0.041 0.000 1.174 252 D CA 0.983 54.830 54.000 -0.256 0.000 0.831 252 D CB -1.600 39.126 40.800 -0.123 0.000 1.104 252 D HN 0.554 nan 8.370 nan 0.000 0.421 253 Y N -3.572 116.787 120.300 0.097 0.000 4.409 253 Y HA -0.338 4.213 4.550 0.001 0.000 0.228 253 Y C 1.743 177.762 175.900 0.200 0.000 1.108 253 Y CA 0.736 58.934 58.100 0.162 0.000 1.955 253 Y CB -2.167 36.343 38.460 0.082 0.000 1.615 253 Y HN 0.317 nan 8.280 nan 0.000 0.665 254 A N -0.159 122.852 122.820 0.318 0.000 2.121 254 A HA -0.073 4.247 4.320 0.001 0.000 0.218 254 A C 1.737 179.396 177.584 0.125 0.000 1.154 254 A CA 1.544 53.698 52.037 0.195 0.000 0.679 254 A CB -0.082 19.012 19.000 0.156 0.000 0.795 254 A HN 0.372 nan 8.150 nan 0.000 0.458 255 E N -0.378 119.906 120.200 0.141 0.000 2.499 255 E HA 0.371 4.721 4.350 0.001 0.000 0.199 255 E C 0.845 177.463 176.600 0.031 0.000 1.016 255 E CA 0.499 56.851 56.400 -0.081 0.000 0.933 255 E CB -0.467 28.898 29.700 -0.558 0.000 1.050 255 E HN 0.686 nan 8.360 nan 0.000 0.462 256 G N 1.862 110.769 108.800 0.178 0.000 2.756 256 G HA2 -0.248 3.713 3.960 0.001 0.000 0.678 256 G HA3 -0.248 3.713 3.960 0.001 0.000 0.678 256 G C -0.706 174.375 174.900 0.302 0.000 1.349 256 G CA -0.881 44.326 45.100 0.178 0.000 0.847 256 G HN 0.189 nan 8.290 nan 0.000 0.548 257 R N -0.634 119.996 120.500 0.216 0.000 2.407 257 R HA 0.564 4.905 4.340 0.001 0.000 0.303 257 R C 0.287 176.702 176.300 0.192 0.000 0.981 257 R CA -0.824 55.422 56.100 0.243 0.000 0.905 257 R CB 1.318 31.677 30.300 0.098 0.000 1.099 257 R HN 0.438 nan 8.270 nan 0.000 0.459 258 L N 1.898 123.246 121.223 0.210 0.000 2.367 258 L HA 0.218 4.559 4.340 0.001 0.000 0.275 258 L C 1.082 178.033 176.870 0.135 0.000 1.129 258 L CA -0.133 54.717 54.840 0.017 0.000 0.839 258 L CB 0.833 42.758 42.059 -0.224 0.000 1.133 258 L HN 0.747 nan 8.230 nan 0.000 0.453 259 G N 2.368 111.191 108.800 0.039 0.000 2.390 259 G HA2 0.363 4.324 3.960 0.001 0.000 0.270 259 G HA3 0.363 4.324 3.960 0.001 0.000 0.270 259 G C -1.494 173.401 174.900 -0.008 0.000 1.211 259 G CA -0.226 44.912 45.100 0.063 0.000 0.842 259 G HN 0.542 nan 8.290 nan 0.000 0.519 260 W N 0.078 121.393 121.300 0.024 0.000 3.031 260 W HA 0.645 5.306 4.660 0.001 0.000 0.337 260 W C 0.093 176.553 176.519 -0.099 0.000 1.187 260 W CA -0.996 56.357 57.345 0.012 0.000 1.166 260 W CB 1.956 31.444 29.460 0.048 0.000 1.437 260 W HN 0.391 nan 8.180 nan 0.000 0.551 261 R N 0.639 121.253 120.500 0.191 0.000 2.532 261 R HA 0.701 5.042 4.340 0.001 0.000 0.295 261 R C -0.129 176.278 176.300 0.178 0.000 0.968 261 R CA -0.533 55.606 56.100 0.065 0.000 0.916 261 R CB 1.506 31.756 30.300 -0.083 0.000 1.124 261 R HN 0.418 nan 8.270 nan 0.000 0.463 262 T N 0.470 115.106 114.554 0.136 0.000 2.937 262 T HA 0.613 4.964 4.350 0.001 0.000 0.283 262 T C -0.091 174.575 174.700 -0.056 0.000 1.012 262 T CA -0.946 61.278 62.100 0.205 0.000 0.997 262 T CB 1.012 69.989 68.868 0.183 0.000 1.136 262 T HN 0.180 nan 8.240 nan 0.000 0.551 263 L N 0.830 121.843 121.223 -0.351 0.000 2.381 263 L HA 0.562 4.903 4.340 0.001 0.000 0.268 263 L C -0.917 175.584 176.870 -0.615 0.000 0.997 263 L CA -1.109 53.362 54.840 -0.614 0.000 0.818 263 L CB 2.121 43.569 42.059 -1.019 0.000 1.310 263 L HN 0.645 nan 8.230 nan 0.000 0.416 264 D N 1.620 121.710 120.400 -0.516 0.000 2.269 264 D HA 0.604 5.245 4.640 0.001 0.000 0.244 264 D C -1.125 174.841 176.300 -0.557 0.000 0.992 264 D CA -0.058 53.700 54.000 -0.403 0.000 0.894 264 D CB 2.478 43.195 40.800 -0.139 0.000 1.248 264 D HN 0.094 nan 8.370 nan 0.000 0.468 265 F N 0.254 120.305 119.950 0.168 0.000 2.529 265 F HA 0.309 4.837 4.527 0.001 0.000 0.320 265 F C 0.483 176.374 175.800 0.152 0.000 1.118 265 F CA -0.843 57.270 58.000 0.187 0.000 0.915 265 F CB 1.948 41.023 39.000 0.125 0.000 1.161 265 F HN -0.040 nan 8.300 nan 0.000 0.445 266 E N 2.484 122.894 120.200 0.351 0.000 2.114 266 E HA 0.452 4.803 4.350 0.001 0.000 0.266 266 E C -1.188 175.498 176.600 0.144 0.000 0.896 266 E CA -0.663 55.860 56.400 0.205 0.000 0.750 266 E CB 2.221 32.041 29.700 0.199 0.000 1.121 266 E HN 0.311 nan 8.360 nan 0.000 0.413 267 V N 3.555 123.526 119.914 0.096 0.000 2.432 267 V HA 0.206 4.327 4.120 0.001 0.000 0.275 267 V C 0.112 176.206 176.094 -0.000 0.000 1.043 267 V CA -0.183 62.147 62.300 0.049 0.000 0.925 267 V CB 1.245 33.078 31.823 0.016 0.000 0.985 267 V HN 0.668 nan 8.190 nan 0.000 0.466 268 E N 3.289 123.467 120.200 -0.037 0.000 2.248 268 E HA 0.564 4.915 4.350 0.001 0.000 0.267 268 E C -1.573 174.984 176.600 -0.071 0.000 0.877 268 E CA -0.616 55.746 56.400 -0.063 0.000 0.759 268 E CB 2.369 32.009 29.700 -0.100 0.000 1.182 268 E HN 0.463 nan 8.360 nan 0.000 0.418 269 V N 5.511 125.393 119.914 -0.053 0.000 2.407 269 V HA 0.347 4.468 4.120 0.001 0.000 0.278 269 V C -0.066 176.005 176.094 -0.038 0.000 1.037 269 V CA -0.411 61.860 62.300 -0.047 0.000 0.900 269 V CB 0.905 32.703 31.823 -0.040 0.000 0.983 269 V HN 0.560 nan 8.190 nan 0.000 0.459 270 L N 7.039 128.245 121.223 -0.030 0.000 2.365 270 L HA 0.512 4.852 4.340 0.001 0.000 0.273 270 L C -2.068 174.814 176.870 0.020 0.000 1.000 270 L CA -1.673 53.167 54.840 -0.001 0.000 0.819 270 L CB 2.794 44.859 42.059 0.011 0.000 1.284 270 L HN 0.415 nan 8.230 nan 0.000 0.418 271 P HA 0.155 nan 4.420 nan 0.000 0.235 271 P C -0.732 176.594 177.300 0.042 0.000 1.725 271 P CA 0.258 63.375 63.100 0.029 0.000 0.894 271 P CB -0.473 31.242 31.700 0.024 0.000 1.704 272 I N -5.818 114.787 120.570 0.057 0.000 2.865 272 I HA 0.666 4.837 4.170 0.001 0.000 0.302 272 I C 1.056 177.218 176.117 0.075 0.000 1.140 272 I CA -1.252 60.090 61.300 0.070 0.000 1.021 272 I CB 1.676 39.733 38.000 0.096 0.000 1.233 272 I HN -0.229 nan 8.210 nan 0.000 0.427 273 G N 1.652 110.495 108.800 0.071 0.000 2.408 273 G HA2 -0.093 3.868 3.960 0.001 0.000 0.217 273 G HA3 -0.093 3.868 3.960 0.001 0.000 0.217 273 G C 0.043 175.000 174.900 0.095 0.000 1.150 273 G CA 1.003 46.146 45.100 0.071 0.000 0.776 273 G HN 0.743 nan 8.290 nan 0.000 0.542 274 D N -2.312 118.163 120.400 0.126 0.000 2.763 274 D HA 0.236 4.877 4.640 0.001 0.000 0.235 274 D C -0.112 176.314 176.300 0.210 0.000 1.334 274 D CA -0.878 53.231 54.000 0.182 0.000 0.950 274 D CB 1.184 42.087 40.800 0.171 0.000 1.433 274 D HN -0.054 nan 8.370 nan 0.000 0.580 275 F N 3.327 123.340 119.950 0.104 0.000 2.219 275 F HA 0.011 4.539 4.527 0.001 0.000 0.294 275 F C 1.809 177.649 175.800 0.066 0.000 1.086 275 F CA 1.430 59.475 58.000 0.076 0.000 1.330 275 F CB 0.564 39.607 39.000 0.071 0.000 1.047 275 F HN 0.493 nan 8.300 nan 0.000 0.495 276 Q N -1.415 118.419 119.800 0.056 0.000 2.081 276 Q HA 0.295 4.636 4.340 0.001 0.000 0.220 276 Q C 1.150 177.075 176.000 -0.125 0.000 0.775 276 Q CA 0.530 56.253 55.803 -0.133 0.000 0.983 276 Q CB 0.888 29.590 28.738 -0.061 0.000 1.188 276 Q HN 0.338 nan 8.270 nan 0.000 0.458 277 G N 1.255 110.028 108.800 -0.044 0.000 2.189 277 G HA2 -0.310 3.651 3.960 0.001 0.000 0.267 277 G HA3 -0.310 3.651 3.960 0.001 0.000 0.267 277 G C 0.227 174.773 174.900 -0.590 0.000 0.975 277 G CA 0.895 45.870 45.100 -0.208 0.000 0.644 277 G HN 0.666 nan 8.290 nan 0.000 0.537 278 T N -3.490 110.679 114.554 -0.641 0.000 2.843 278 T HA 0.792 5.143 4.350 0.001 0.000 0.302 278 T C 1.174 175.723 174.700 -0.252 0.000 1.232 278 T CA 0.165 61.944 62.100 -0.534 0.000 1.009 278 T CB 1.440 70.177 68.868 -0.218 0.000 1.254 278 T HN 1.242 nan 8.240 nan 0.000 0.504 279 A N 0.593 123.371 122.820 -0.070 0.000 1.873 279 A HA 0.387 4.707 4.320 0.001 0.000 0.215 279 A C 0.815 178.469 177.584 0.116 0.000 1.186 279 A CA 1.126 53.171 52.037 0.013 0.000 0.616 279 A CB -0.352 18.405 19.000 -0.405 0.000 0.823 279 A HN 0.749 nan 8.150 nan 0.000 0.442 280 V N -0.349 119.619 119.914 0.090 0.000 2.525 280 V HA 0.497 4.618 4.120 0.001 0.000 0.299 280 V C -0.884 175.235 176.094 0.041 0.000 1.034 280 V CA -0.292 62.073 62.300 0.108 0.000 0.863 280 V CB 1.455 33.407 31.823 0.214 0.000 0.999 280 V HN 0.487 nan 8.190 nan 0.000 0.423 281 M N 5.131 124.758 119.600 0.045 0.000 2.125 281 M HA 0.579 5.060 4.480 0.001 0.000 0.321 281 M C -0.542 175.788 176.300 0.049 0.000 0.983 281 M CA -0.361 54.957 55.300 0.029 0.000 0.934 281 M CB 1.064 33.707 32.600 0.070 0.000 1.542 281 M HN 0.569 nan 8.290 nan 0.000 0.424 282 N N 3.586 122.228 118.700 -0.097 0.000 2.530 282 N HA 0.205 4.946 4.740 0.001 0.000 0.273 282 N C -1.689 173.774 175.510 -0.078 0.000 1.173 282 N CA 0.300 53.307 53.050 -0.071 0.000 0.967 282 N CB 0.326 38.524 38.487 -0.481 0.000 1.109 282 N HN 0.516 nan 8.380 nan 0.000 0.453 283 Y N 0.996 121.364 120.300 0.113 0.000 2.388 283 Y HA 0.324 4.874 4.550 0.001 0.000 0.328 283 Y C 1.103 177.085 175.900 0.138 0.000 0.963 283 Y CA -0.621 57.536 58.100 0.095 0.000 1.240 283 Y CB 0.707 39.200 38.460 0.054 0.000 1.118 283 Y HN 0.502 nan 8.280 nan 0.000 0.484 284 N N 1.333 120.127 118.700 0.156 0.000 2.353 284 N HA -0.022 4.719 4.740 0.001 0.000 0.185 284 N C -0.848 174.723 175.510 0.101 0.000 1.098 284 N CA 0.297 53.425 53.050 0.131 0.000 0.872 284 N CB 0.480 38.943 38.487 -0.040 0.000 0.970 284 N HN 0.587 nan 8.380 nan 0.000 0.467 285 D N 1.028 121.500 120.400 0.120 0.000 2.264 285 D HA 0.114 4.754 4.640 0.001 0.000 0.250 285 D C 1.299 177.620 176.300 0.035 0.000 1.113 285 D CA -0.291 53.756 54.000 0.078 0.000 0.871 285 D CB 2.012 42.861 40.800 0.082 0.000 1.167 285 D HN -0.095 nan 8.370 nan 0.000 0.447 286 L N 1.646 122.879 121.223 0.016 0.000 2.201 286 L HA -0.180 4.160 4.340 0.001 0.000 0.212 286 L C 1.066 177.929 176.870 -0.012 0.000 1.105 286 L CA 1.273 56.115 54.840 0.004 0.000 0.775 286 L CB 0.025 42.088 42.059 0.006 0.000 0.913 286 L HN 0.416 nan 8.230 nan 0.000 0.440 287 D N -1.415 118.978 120.400 -0.012 0.000 2.324 287 D HA -0.016 4.625 4.640 0.001 0.000 0.235 287 D C 0.132 176.396 176.300 -0.060 0.000 1.095 287 D CA 0.124 54.112 54.000 -0.020 0.000 0.871 287 D CB -0.045 40.752 40.800 -0.005 0.000 0.906 287 D HN -0.003 nan 8.370 nan 0.000 0.522 288 V N 1.487 121.329 119.914 -0.119 0.000 2.384 288 V HA 0.269 4.390 4.120 0.001 0.000 0.287 288 V C -1.340 174.537 176.094 -0.361 0.000 1.020 288 V CA -1.476 60.632 62.300 -0.321 0.000 0.850 288 V CB 1.976 33.555 31.823 -0.407 0.000 0.987 288 V HN -0.059 nan 8.190 nan 0.000 0.436 289 P HA -0.039 nan 4.420 nan 0.000 0.222 289 P C 0.116 177.368 177.300 -0.080 0.000 1.153 289 P CA 0.826 63.892 63.100 -0.058 0.000 0.798 289 P CB 0.074 31.890 31.700 0.193 0.000 0.796 290 Y N -0.885 119.270 120.300 -0.242 0.000 2.307 290 Y HA 0.458 5.008 4.550 0.001 0.000 0.324 290 Y C 1.819 177.589 175.900 -0.217 0.000 1.238 290 Y CA -0.485 57.291 58.100 -0.539 0.000 1.280 290 Y CB -0.652 37.245 38.460 -0.938 0.000 1.248 290 Y HN -0.260 nan 8.280 nan 0.000 0.508 291 T N -1.050 113.500 114.554 -0.007 0.000 2.976 291 T HA 0.306 4.657 4.350 0.001 0.000 0.257 291 T C 0.321 175.219 174.700 0.331 0.000 1.051 291 T CA 0.088 62.237 62.100 0.081 0.000 1.141 291 T CB -0.077 68.713 68.868 -0.130 0.000 0.881 291 T HN 0.701 nan 8.240 nan 0.000 0.461 292 R N -0.082 120.560 120.500 0.236 0.000 2.740 292 R HA 0.713 5.054 4.340 0.001 0.000 0.273 292 R C -1.516 174.793 176.300 0.015 0.000 0.998 292 R CA -0.869 55.339 56.100 0.181 0.000 0.900 292 R CB 1.928 32.230 30.300 0.003 0.000 1.223 292 R HN 0.139 nan 8.270 nan 0.000 0.466 293 I N 2.519 123.103 120.570 0.024 0.000 2.406 293 I HA 0.328 4.498 4.170 0.001 0.000 0.290 293 I C -0.254 175.746 176.117 -0.193 0.000 0.999 293 I CA -0.875 60.371 61.300 -0.091 0.000 1.124 293 I CB 1.419 39.472 38.000 0.088 0.000 1.289 293 I HN 0.401 nan 8.210 nan 0.000 0.441 294 H N 5.138 124.216 119.070 0.013 0.000 2.458 294 H HA 0.331 4.888 4.556 0.001 0.000 0.330 294 H C -0.801 174.382 175.328 -0.242 0.000 1.111 294 H CA -0.472 55.499 56.048 -0.129 0.000 1.245 294 H CB 2.043 31.559 29.762 -0.410 0.000 1.456 294 H HN 0.552 nan 8.280 nan 0.000 0.488 295 E N 3.226 123.452 120.200 0.043 0.000 2.207 295 E HA 0.159 4.509 4.350 0.001 0.000 0.250 295 E C -0.306 176.435 176.600 0.235 0.000 0.890 295 E CA -0.442 56.031 56.400 0.122 0.000 0.749 295 E CB 0.363 30.262 29.700 0.330 0.000 1.193 295 E HN 0.450 nan 8.360 nan 0.000 0.423 296 F N 3.342 123.429 119.950 0.229 0.000 2.502 296 F HA -0.036 4.492 4.527 0.001 0.000 0.298 296 F C 2.357 178.318 175.800 0.269 0.000 1.111 296 F CA 0.730 58.785 58.000 0.092 0.000 1.445 296 F CB 0.038 38.874 39.000 -0.272 0.000 1.081 296 F HN 0.520 nan 8.300 nan 0.000 0.558 297 R N -0.251 120.430 120.500 0.302 0.000 2.152 297 R HA -0.171 4.170 4.340 0.001 0.000 0.232 297 R C 1.081 177.555 176.300 0.291 0.000 1.117 297 R CA 2.000 58.272 56.100 0.287 0.000 0.981 297 R CB -1.176 29.155 30.300 0.052 0.000 0.870 297 R HN 0.316 nan 8.270 nan 0.000 0.451 298 H N -1.108 118.213 119.070 0.418 0.000 2.548 298 H HA 0.121 4.677 4.556 0.001 0.000 0.265 298 H C 0.613 176.076 175.328 0.225 0.000 0.969 298 H CA 0.553 56.778 56.048 0.294 0.000 1.155 298 H CB 0.226 30.105 29.762 0.195 0.000 1.394 298 H HN 0.156 nan 8.280 nan 0.000 0.570 299 F N -0.981 119.050 119.950 0.134 0.000 2.512 299 F HA 0.049 4.577 4.527 0.001 0.000 0.296 299 F C 0.465 176.021 175.800 -0.406 0.000 1.110 299 F CA 0.812 58.647 58.000 -0.275 0.000 1.446 299 F CB 0.147 39.036 39.000 -0.185 0.000 1.092 299 F HN 0.195 nan 8.300 nan 0.000 0.554 300 H N -1.558 117.709 119.070 0.329 0.000 2.511 300 H HA 0.223 4.780 4.556 0.001 0.000 0.228 300 H C -1.958 173.416 175.328 0.076 0.000 1.424 300 H CA -1.362 54.792 56.048 0.176 0.000 1.321 300 H CB 0.394 30.227 29.762 0.118 0.000 1.720 300 H HN -0.133 nan 8.280 nan 0.000 0.512 301 P HA -0.224 nan 4.420 nan 0.000 0.219 301 P C 1.688 179.031 177.300 0.072 0.000 1.146 301 P CA 1.088 64.275 63.100 0.146 0.000 0.808 301 P CB 0.421 32.232 31.700 0.185 0.000 0.779 302 E N 0.179 120.428 120.200 0.083 0.000 2.347 302 E HA -0.108 4.243 4.350 0.001 0.000 0.196 302 E C 0.632 177.196 176.600 -0.059 0.000 1.008 302 E CA 0.631 57.052 56.400 0.035 0.000 0.852 302 E CB -0.342 29.402 29.700 0.074 0.000 0.783 302 E HN 0.259 nan 8.360 nan 0.000 0.505 303 R N 0.685 121.078 120.500 -0.179 0.000 2.637 303 R HA 0.137 4.478 4.340 0.001 0.000 0.269 303 R C -0.273 175.842 176.300 -0.308 0.000 1.089 303 R CA -0.190 55.686 56.100 -0.373 0.000 1.177 303 R CB 0.321 30.118 30.300 -0.839 0.000 1.091 303 R HN -0.063 nan 8.270 nan 0.000 0.540 304 D N 1.301 121.564 120.400 -0.228 0.000 2.767 304 D HA 0.072 4.713 4.640 0.001 0.000 0.241 304 D C -0.811 175.506 176.300 0.028 0.000 1.187 304 D CA -0.038 53.917 54.000 -0.075 0.000 0.999 304 D CB -0.452 40.330 40.800 -0.030 0.000 1.042 304 D HN 0.297 nan 8.370 nan 0.000 0.510 305 Y N 1.354 121.667 120.300 0.022 0.000 2.336 305 Y HA 0.230 4.781 4.550 0.001 0.000 0.331 305 Y C -1.063 174.845 175.900 0.014 0.000 1.211 305 Y CA -2.343 55.767 58.100 0.016 0.000 1.346 305 Y CB 0.417 38.892 38.460 0.024 0.000 1.271 305 Y HN 0.222 nan 8.280 nan 0.000 0.538 306 P HA -0.058 nan 4.420 nan 0.000 0.266 306 P C 0.221 177.571 177.300 0.084 0.000 1.195 306 P CA 0.136 63.291 63.100 0.092 0.000 0.768 306 P CB 0.753 32.484 31.700 0.051 0.000 0.838 307 T N -2.802 111.791 114.554 0.066 0.000 3.122 307 T HA 0.018 4.369 4.350 0.001 0.000 0.250 307 T C 0.677 175.406 174.700 0.049 0.000 1.067 307 T CA 0.055 62.191 62.100 0.059 0.000 0.966 307 T CB -0.375 68.525 68.868 0.054 0.000 1.002 307 T HN 0.457 nan 8.240 nan 0.000 0.542 308 D N 0.140 120.565 120.400 0.042 0.000 2.433 308 D HA 0.185 4.826 4.640 0.001 0.000 0.211 308 D C 0.273 176.592 176.300 0.032 0.000 1.114 308 D CA -0.233 53.788 54.000 0.036 0.000 0.837 308 D CB 0.432 41.250 40.800 0.029 0.000 0.984 308 D HN 0.283 nan 8.370 nan 0.000 0.505 309 K N -0.827 119.589 120.400 0.027 0.000 2.508 309 K HA 0.589 4.910 4.320 0.001 0.000 0.260 309 K C -1.384 175.221 176.600 0.008 0.000 0.949 309 K CA -0.640 55.656 56.287 0.015 0.000 0.834 309 K CB 2.757 35.255 32.500 -0.004 0.000 1.365 309 K HN -0.125 nan 8.250 nan 0.000 0.437 310 T N 0.397 114.954 114.554 0.005 0.000 2.932 310 T HA 0.415 4.766 4.350 0.001 0.000 0.318 310 T C -1.677 173.011 174.700 -0.020 0.000 1.265 310 T CA -0.580 61.521 62.100 0.001 0.000 1.036 310 T CB 1.318 70.224 68.868 0.062 0.000 1.209 310 T HN 0.185 nan 8.240 nan 0.000 0.484 311 V N 5.951 125.853 119.914 -0.020 0.000 2.394 311 V HA 0.623 4.744 4.120 0.001 0.000 0.282 311 V C 0.306 176.431 176.094 0.053 0.000 1.031 311 V CA -0.692 61.608 62.300 0.000 0.000 0.881 311 V CB 0.706 32.528 31.823 -0.002 0.000 0.982 311 V HN 0.791 nan 8.190 nan 0.000 0.451 312 I N 2.097 122.646 120.570 -0.036 0.000 2.797 312 I HA 0.800 4.971 4.170 0.001 0.000 0.307 312 I C -0.592 175.529 176.117 0.007 0.000 1.033 312 I CA -1.006 60.244 61.300 -0.084 0.000 1.071 312 I CB 2.231 39.980 38.000 -0.417 0.000 1.255 312 I HN 0.642 nan 8.210 nan 0.000 0.445 313 M N 3.941 123.576 119.600 0.058 0.000 2.151 313 M HA 0.507 4.987 4.480 0.001 0.000 0.290 313 M C -1.229 175.119 176.300 0.080 0.000 0.965 313 M CA -0.462 54.939 55.300 0.168 0.000 0.930 313 M CB 1.678 34.533 32.600 0.424 0.000 1.560 313 M HN 0.661 nan 8.290 nan 0.000 0.438 314 R N 2.813 123.294 120.500 -0.031 0.000 2.340 314 R HA 0.232 4.573 4.340 0.001 0.000 0.300 314 R C -0.557 175.738 176.300 -0.008 0.000 1.069 314 R CA -0.272 55.684 56.100 -0.239 0.000 0.984 314 R CB 0.986 30.976 30.300 -0.516 0.000 1.003 314 R HN 0.598 nan 8.270 nan 0.000 0.459 315 E N 3.338 123.507 120.200 -0.051 0.000 2.133 315 E HA 0.194 4.544 4.350 0.001 0.000 0.274 315 E C -1.379 175.131 176.600 -0.150 0.000 0.930 315 E CA -0.605 55.846 56.400 0.086 0.000 0.770 315 E CB 0.729 30.615 29.700 0.310 0.000 1.104 315 E HN 0.393 nan 8.360 nan 0.000 0.403 316 Y N 1.794 122.044 120.300 -0.083 0.000 2.429 316 Y HA 0.357 4.907 4.550 0.001 0.000 0.342 316 Y C 0.301 176.120 175.900 -0.135 0.000 1.004 316 Y CA -0.877 57.190 58.100 -0.056 0.000 1.075 316 Y CB 2.237 40.676 38.460 -0.033 0.000 1.214 316 Y HN 0.395 nan 8.280 nan 0.000 0.455 317 S N 3.837 119.572 115.700 0.060 0.000 2.565 317 S HA 0.844 5.315 4.470 0.001 0.000 0.290 317 S C -0.637 173.989 174.600 0.044 0.000 1.150 317 S CA -0.680 57.520 58.200 0.000 0.000 1.058 317 S CB 0.548 63.725 63.200 -0.038 0.000 1.032 317 S HN 0.840 nan 8.310 nan 0.000 0.510 318 R N 2.135 122.659 120.500 0.041 0.000 2.766 318 R HA 0.411 4.752 4.340 0.001 0.000 0.270 318 R C -1.475 174.908 176.300 0.138 0.000 1.035 318 R CA -0.901 55.261 56.100 0.102 0.000 0.911 318 R CB 0.171 30.533 30.300 0.104 0.000 1.243 318 R HN 0.503 nan 8.270 nan 0.000 0.460 319 F N 1.949 121.927 119.950 0.046 0.000 2.557 319 F HA 0.301 4.829 4.527 0.001 0.000 0.384 319 F C 0.289 176.132 175.800 0.071 0.000 1.057 319 F CA 0.300 58.339 58.000 0.065 0.000 1.169 319 F CB 0.568 39.607 39.000 0.065 0.000 1.070 319 F HN 0.695 nan 8.300 nan 0.000 0.554 320 A N 6.668 129.436 122.820 -0.086 0.000 2.488 320 A HA 0.264 4.585 4.320 0.001 0.000 0.249 320 A C 0.004 177.617 177.584 0.048 0.000 1.083 320 A CA -0.543 51.497 52.037 0.004 0.000 0.768 320 A CB 0.063 19.071 19.000 0.013 0.000 1.017 320 A HN 0.757 nan 8.150 nan 0.000 0.496 321 E N 1.702 121.994 120.200 0.153 0.000 2.250 321 E HA 0.233 4.584 4.350 0.001 0.000 0.265 321 E C -0.921 175.720 176.600 0.069 0.000 1.033 321 E CA -0.863 55.636 56.400 0.165 0.000 0.888 321 E CB 0.614 30.407 29.700 0.155 0.000 1.151 321 E HN 0.648 nan 8.360 nan 0.000 0.412 322 D N 2.041 122.462 120.400 0.035 0.000 2.525 322 D HA -0.071 4.570 4.640 0.001 0.000 0.235 322 D C 1.022 177.316 176.300 -0.009 0.000 1.137 322 D CA 0.963 54.944 54.000 -0.032 0.000 0.868 322 D CB 0.397 41.141 40.800 -0.093 0.000 1.180 322 D HN 0.735 nan 8.370 nan 0.000 0.465 323 D N 0.077 120.468 120.400 -0.015 0.000 2.330 323 D HA -0.182 4.459 4.640 0.001 0.000 0.168 323 D C -0.816 175.489 176.300 0.007 0.000 0.992 323 D CA 0.465 54.464 54.000 -0.001 0.000 1.025 323 D CB -1.083 39.720 40.800 0.006 0.000 1.089 323 D HN 0.382 nan 8.370 nan 0.000 0.487 324 D N 1.323 121.734 120.400 0.017 0.000 2.362 324 D HA 0.286 4.927 4.640 0.001 0.000 0.242 324 D C 0.272 176.557 176.300 -0.026 0.000 1.132 324 D CA 0.153 54.172 54.000 0.031 0.000 0.907 324 D CB 1.045 41.885 40.800 0.066 0.000 1.195 324 D HN 0.220 nan 8.370 nan 0.000 0.429 325 E N 2.158 122.346 120.200 -0.019 0.000 2.166 325 E HA 0.158 4.509 4.350 0.001 0.000 0.279 325 E C -2.272 174.130 176.600 -0.329 0.000 1.095 325 E CA -1.737 54.546 56.400 -0.196 0.000 0.888 325 E CB 0.616 30.209 29.700 -0.179 0.000 1.041 325 E HN 0.061 nan 8.360 nan 0.000 0.414 326 P HA -0.040 nan 4.420 nan 0.000 0.267 326 P C -0.700 176.262 177.300 -0.564 0.000 1.209 326 P CA 0.457 63.207 63.100 -0.583 0.000 0.763 326 P CB 0.512 31.344 31.700 -1.446 0.000 0.816 327 Y N 2.132 122.388 120.300 -0.073 0.000 2.740 327 Y HA 0.212 4.762 4.550 0.001 0.000 0.257 327 Y C 0.774 176.640 175.900 -0.057 0.000 1.064 327 Y CA 0.581 58.575 58.100 -0.177 0.000 1.351 327 Y CB -0.146 38.083 38.460 -0.384 0.000 1.439 327 Y HN 0.211 nan 8.280 nan 0.000 0.488 328 Y N 1.464 122.044 120.300 0.467 0.000 2.377 328 Y HA 0.452 5.002 4.550 0.001 0.000 0.339 328 Y C -2.500 173.440 175.900 0.066 0.000 1.011 328 Y CA -3.271 54.970 58.100 0.236 0.000 1.093 328 Y CB 0.858 39.304 38.460 -0.023 0.000 1.201 328 Y HN -0.147 nan 8.280 nan 0.000 0.455 329 P HA 0.137 nan 4.420 nan 0.000 0.271 329 P C 0.376 177.518 177.300 -0.264 0.000 1.220 329 P CA 0.181 62.881 63.100 -0.667 0.000 0.768 329 P CB 0.800 31.778 31.700 -1.203 0.000 0.848 330 I N 1.519 122.000 120.570 -0.149 0.000 2.830 330 I HA -0.182 3.989 4.170 0.001 0.000 0.263 330 I C 0.882 177.134 176.117 0.225 0.000 1.230 330 I CA 0.591 61.945 61.300 0.089 0.000 1.480 330 I CB -0.831 37.244 38.000 0.125 0.000 1.095 330 I HN 0.444 nan 8.210 nan 0.000 0.455 331 N N 1.718 120.488 118.700 0.117 0.000 2.701 331 N HA -0.181 4.560 4.740 0.001 0.000 0.252 331 N C 0.469 176.078 175.510 0.165 0.000 1.002 331 N CA 0.982 54.132 53.050 0.165 0.000 0.758 331 N CB -0.699 37.826 38.487 0.064 0.000 0.937 331 N HN 0.603 nan 8.380 nan 0.000 0.538 332 T N -4.093 110.558 114.554 0.161 0.000 2.698 332 T HA 0.066 4.417 4.350 0.001 0.000 0.295 332 T C 1.156 175.905 174.700 0.082 0.000 1.007 332 T CA 0.166 62.334 62.100 0.113 0.000 0.980 332 T CB 0.917 69.850 68.868 0.109 0.000 1.036 332 T HN 0.292 nan 8.240 nan 0.000 0.526 333 E N 0.010 120.243 120.200 0.055 0.000 2.106 333 E HA -0.106 4.245 4.350 0.001 0.000 0.192 333 E C 2.286 178.904 176.600 0.030 0.000 0.984 333 E CA 0.976 57.399 56.400 0.037 0.000 0.806 333 E CB -0.479 29.235 29.700 0.024 0.000 0.750 333 E HN 0.783 nan 8.360 nan 0.000 0.458 334 A N 0.927 123.767 122.820 0.033 0.000 2.016 334 A HA -0.131 4.189 4.320 0.001 0.000 0.217 334 A C 1.745 179.335 177.584 0.011 0.000 1.162 334 A CA 1.172 53.221 52.037 0.020 0.000 0.662 334 A CB -0.136 18.881 19.000 0.028 0.000 0.812 334 A HN 0.194 nan 8.150 nan 0.000 0.450 335 D N -0.413 120.004 120.400 0.028 0.000 2.178 335 D HA -0.085 4.556 4.640 0.001 0.000 0.202 335 D C 2.050 178.330 176.300 -0.033 0.000 0.974 335 D CA 0.822 54.816 54.000 -0.009 0.000 0.841 335 D CB -0.171 40.672 40.800 0.073 0.000 0.953 335 D HN 0.380 nan 8.370 nan 0.000 0.478 336 R N 0.184 120.703 120.500 0.031 0.000 2.193 336 R HA 0.092 4.433 4.340 0.001 0.000 0.213 336 R C 2.032 178.332 176.300 0.000 0.000 1.055 336 R CA 0.621 56.745 56.100 0.041 0.000 0.995 336 R CB 0.147 30.486 30.300 0.064 0.000 0.893 336 R HN 0.036 nan 8.270 nan 0.000 0.459 337 A N 0.922 123.731 122.820 -0.018 0.000 1.898 337 A HA -0.046 4.275 4.320 0.001 0.000 0.214 337 A C 1.999 179.535 177.584 -0.080 0.000 1.183 337 A CA 0.488 52.499 52.037 -0.043 0.000 0.622 337 A CB -0.370 18.606 19.000 -0.040 0.000 0.824 337 A HN 0.225 nan 8.150 nan 0.000 0.444 338 L N -0.591 120.582 121.223 -0.082 0.000 2.261 338 L HA -0.149 4.191 4.340 0.001 0.000 0.216 338 L C 2.366 179.195 176.870 -0.070 0.000 1.114 338 L CA 1.400 56.171 54.840 -0.115 0.000 0.777 338 L CB -0.175 41.854 42.059 -0.049 0.000 0.910 338 L HN 0.519 nan 8.230 nan 0.000 0.440 339 L N -0.472 120.717 121.223 -0.057 0.000 2.127 339 L HA 0.050 4.391 4.340 0.001 0.000 0.203 339 L C 2.554 179.421 176.870 -0.006 0.000 1.080 339 L CA 1.822 56.657 54.840 -0.008 0.000 0.768 339 L CB -0.673 41.365 42.059 -0.034 0.000 0.924 339 L HN 0.087 nan 8.230 nan 0.000 0.444 340 A N -1.088 121.709 122.820 -0.038 0.000 1.940 340 A HA -0.184 4.137 4.320 0.001 0.000 0.219 340 A C 2.210 179.734 177.584 -0.101 0.000 1.176 340 A CA 2.271 54.277 52.037 -0.052 0.000 0.631 340 A CB -1.200 17.773 19.000 -0.046 0.000 0.814 340 A HN 0.525 nan 8.150 nan 0.000 0.446 341 T N -1.404 113.052 114.554 -0.163 0.000 2.701 341 T HA -0.131 4.219 4.350 0.001 0.000 0.263 341 T C 1.744 176.257 174.700 -0.312 0.000 1.040 341 T CA 1.709 63.647 62.100 -0.269 0.000 1.147 341 T CB -0.451 68.179 68.868 -0.397 0.000 0.865 341 T HN 0.601 nan 8.240 nan 0.000 0.426 342 Y N 1.231 121.403 120.300 -0.213 0.000 2.242 342 Y HA -0.023 4.528 4.550 0.001 0.000 0.291 342 Y C 2.824 178.516 175.900 -0.348 0.000 1.137 342 Y CA 0.580 58.489 58.100 -0.318 0.000 1.181 342 Y CB -0.057 38.306 38.460 -0.163 0.000 0.989 342 Y HN -0.014 nan 8.280 nan 0.000 0.527 343 R N -0.021 120.439 120.500 -0.066 0.000 2.127 343 R HA -0.199 4.141 4.340 0.001 0.000 0.238 343 R C 2.360 178.567 176.300 -0.155 0.000 1.134 343 R CA 1.077 57.103 56.100 -0.123 0.000 0.975 343 R CB -0.592 29.672 30.300 -0.059 0.000 0.865 343 R HN 0.354 nan 8.270 nan 0.000 0.447 344 A N 1.268 123.993 122.820 -0.157 0.000 1.898 344 A HA -0.122 4.199 4.320 0.001 0.000 0.216 344 A C 2.110 179.580 177.584 -0.190 0.000 1.181 344 A CA 0.886 52.833 52.037 -0.150 0.000 0.620 344 A CB -0.205 18.712 19.000 -0.139 0.000 0.819 344 A HN 0.146 nan 8.150 nan 0.000 0.442 345 R N -0.308 119.996 120.500 -0.326 0.000 2.092 345 R HA -0.031 4.310 4.340 0.001 0.000 0.231 345 R C 2.401 178.544 176.300 -0.262 0.000 1.119 345 R CA 1.282 57.102 56.100 -0.467 0.000 0.970 345 R CB -0.870 28.752 30.300 -1.129 0.000 0.864 345 R HN 0.503 nan 8.270 nan 0.000 0.440 346 A N 1.571 124.200 122.820 -0.317 0.000 1.933 346 A HA -0.155 4.166 4.320 0.001 0.000 0.218 346 A C 2.164 179.656 177.584 -0.153 0.000 1.175 346 A CA 1.288 53.072 52.037 -0.421 0.000 0.628 346 A CB -0.305 18.039 19.000 -1.093 0.000 0.814 346 A HN 0.171 nan 8.150 nan 0.000 0.444 347 K N -0.236 120.098 120.400 -0.110 0.000 2.155 347 K HA -0.037 4.284 4.320 0.001 0.000 0.203 347 K C 2.094 178.709 176.600 0.025 0.000 1.052 347 K CA 1.164 57.438 56.287 -0.022 0.000 0.948 347 K CB -0.060 32.418 32.500 -0.037 0.000 0.728 347 K HN 0.480 nan 8.250 nan 0.000 0.448 348 S N 0.986 116.699 115.700 0.022 0.000 2.402 348 S HA -0.137 4.334 4.470 0.001 0.000 0.229 348 S C 1.653 176.326 174.600 0.120 0.000 1.021 348 S CA 1.219 59.453 58.200 0.057 0.000 0.974 348 S CB -0.100 63.126 63.200 0.042 0.000 0.800 348 S HN 0.334 nan 8.310 nan 0.000 0.484 349 E N 1.222 121.535 120.200 0.189 0.000 2.152 349 E HA -0.047 4.304 4.350 0.001 0.000 0.192 349 E C 1.869 178.598 176.600 0.214 0.000 0.983 349 E CA 1.178 57.739 56.400 0.268 0.000 0.818 349 E CB -0.337 29.624 29.700 0.435 0.000 0.758 349 E HN 0.387 nan 8.360 nan 0.000 0.467 350 T N -0.153 114.514 114.554 0.188 0.000 2.904 350 T HA -0.023 4.328 4.350 0.001 0.000 0.267 350 T C 1.772 176.517 174.700 0.075 0.000 1.059 350 T CA 1.015 63.193 62.100 0.130 0.000 1.137 350 T CB -0.247 68.694 68.868 0.122 0.000 0.879 350 T HN 0.298 nan 8.240 nan 0.000 0.467 351 A N 1.956 124.821 122.820 0.074 0.000 1.873 351 A HA -0.073 4.248 4.320 0.001 0.000 0.215 351 A C 2.561 180.182 177.584 0.062 0.000 1.186 351 A CA 2.003 54.074 52.037 0.055 0.000 0.616 351 A CB -0.651 18.379 19.000 0.049 0.000 0.823 351 A HN 0.585 nan 8.150 nan 0.000 0.442 352 S N -2.052 113.698 115.700 0.083 0.000 2.456 352 S HA 0.094 4.565 4.470 0.001 0.000 0.224 352 S C 1.489 176.145 174.600 0.094 0.000 1.035 352 S CA 1.011 59.262 58.200 0.085 0.000 0.940 352 S CB 0.043 63.298 63.200 0.092 0.000 0.799 352 S HN 0.312 nan 8.310 nan 0.000 0.508 353 S N 0.616 116.385 115.700 0.114 0.000 2.603 353 S HA 0.389 4.860 4.470 0.001 0.000 0.232 353 S C -0.071 174.596 174.600 0.111 0.000 1.016 353 S CA -0.465 57.809 58.200 0.125 0.000 0.976 353 S CB 0.106 63.404 63.200 0.164 0.000 0.921 353 S HN 0.509 nan 8.310 nan 0.000 0.516 354 K N 0.889 121.335 120.400 0.077 0.000 3.160 354 K HA -0.120 4.200 4.320 0.001 0.000 0.280 354 K C -0.799 175.818 176.600 0.028 0.000 1.154 354 K CA 0.298 56.602 56.287 0.029 0.000 0.822 354 K CB -1.913 30.607 32.500 0.032 0.000 1.239 354 K HN 0.221 nan 8.250 nan 0.000 0.489 355 V N 2.027 121.967 119.914 0.044 0.000 2.385 355 V HA 0.288 4.409 4.120 0.001 0.000 0.269 355 V C 0.622 176.685 176.094 -0.051 0.000 1.043 355 V CA -0.486 61.770 62.300 -0.073 0.000 0.906 355 V CB 0.869 32.594 31.823 -0.162 0.000 0.995 355 V HN 0.147 nan 8.190 nan 0.000 0.467 356 L N 4.908 126.058 121.223 -0.122 0.000 2.343 356 L HA 0.612 4.953 4.340 0.001 0.000 0.275 356 L C -0.750 176.009 176.870 -0.186 0.000 1.056 356 L CA -0.306 54.537 54.840 0.005 0.000 0.804 356 L CB 1.293 43.373 42.059 0.035 0.000 1.203 356 L HN 0.426 nan 8.230 nan 0.000 0.440 357 F N 0.426 120.369 119.950 -0.012 0.000 2.467 357 F HA 0.735 5.262 4.527 0.001 0.000 0.336 357 F C 0.635 176.369 175.800 -0.110 0.000 1.123 357 F CA -0.537 57.446 58.000 -0.030 0.000 0.964 357 F CB 2.007 41.009 39.000 0.003 0.000 1.136 357 F HN 0.418 nan 8.300 nan 0.000 0.447 358 G N 0.395 109.079 108.800 -0.194 0.000 2.708 358 G HA2 0.643 4.604 3.960 0.001 0.000 0.289 358 G HA3 0.643 4.604 3.960 0.001 0.000 0.289 358 G C -0.427 173.886 174.900 -0.978 0.000 1.416 358 G CA -0.369 44.292 45.100 -0.732 0.000 0.829 358 G HN 1.125 nan 8.290 nan 0.000 0.480 359 G N -0.468 107.459 108.800 -1.456 0.000 2.782 359 G HA2 -0.068 3.892 3.960 0.001 0.000 0.228 359 G HA3 -0.068 3.892 3.960 0.001 0.000 0.228 359 G C 1.023 175.760 174.900 -0.272 0.000 1.372 359 G CA 0.767 45.424 45.100 -0.739 0.000 0.862 359 G HN 1.433 nan 8.290 nan 0.000 0.547 360 R N -0.600 119.827 120.500 -0.122 0.000 2.075 360 R HA 0.149 4.490 4.340 0.001 0.000 0.232 360 R C 2.561 178.958 176.300 0.161 0.000 1.126 360 R CA 1.828 57.942 56.100 0.023 0.000 0.963 360 R CB -0.361 29.964 30.300 0.042 0.000 0.858 360 R HN 0.457 nan 8.270 nan 0.000 0.435 361 L N 0.838 122.095 121.223 0.057 0.000 2.131 361 L HA 0.109 4.450 4.340 0.001 0.000 0.206 361 L C 2.589 179.576 176.870 0.195 0.000 1.087 361 L CA 1.093 56.014 54.840 0.135 0.000 0.767 361 L CB -0.531 41.446 42.059 -0.137 0.000 0.917 361 L HN 0.448 nan 8.230 nan 0.000 0.441 362 G N -1.728 107.093 108.800 0.035 0.000 2.679 362 G HA2 -0.128 3.833 3.960 0.001 0.000 0.212 362 G HA3 -0.128 3.833 3.960 0.001 0.000 0.212 362 G C 1.444 176.473 174.900 0.215 0.000 1.137 362 G CA 1.081 46.265 45.100 0.139 0.000 0.787 362 G HN 0.248 nan 8.290 nan 0.000 0.534 363 T N -1.949 112.709 114.554 0.173 0.000 2.966 363 T HA 0.144 4.494 4.350 0.001 0.000 0.254 363 T C 0.377 175.226 174.700 0.249 0.000 0.961 363 T CA -0.026 62.166 62.100 0.153 0.000 0.915 363 T CB 0.152 69.045 68.868 0.043 0.000 1.186 363 T HN 0.307 nan 8.240 nan 0.000 0.505 364 Y N 2.356 122.745 120.300 0.148 0.000 4.032 364 Y HA -0.199 4.352 4.550 0.001 0.000 0.230 364 Y C -0.775 175.136 175.900 0.019 0.000 1.202 364 Y CA 0.207 58.359 58.100 0.086 0.000 1.878 364 Y CB -1.588 36.883 38.460 0.018 0.000 1.586 364 Y HN 0.187 nan 8.280 nan 0.000 0.673 365 Q N 0.573 120.377 119.800 0.008 0.000 2.375 365 Q HA 0.325 4.666 4.340 0.001 0.000 0.271 365 Q C -0.720 175.330 176.000 0.083 0.000 1.074 365 Q CA -0.847 54.950 55.803 -0.011 0.000 0.808 365 Q CB 1.492 30.254 28.738 0.040 0.000 1.327 365 Q HN 0.342 nan 8.270 nan 0.000 0.441 366 Y N 1.958 122.279 120.300 0.036 0.000 2.411 366 Y HA 0.387 4.938 4.550 0.001 0.000 0.333 366 Y C -1.056 174.918 175.900 0.124 0.000 1.186 366 Y CA 0.106 58.298 58.100 0.153 0.000 1.381 366 Y CB 0.511 39.111 38.460 0.234 0.000 1.273 366 Y HN 0.567 nan 8.280 nan 0.000 0.546 367 L N 6.287 127.029 121.223 -0.802 0.000 2.438 367 L HA 0.282 4.622 4.340 0.001 0.000 0.270 367 L C -0.826 175.563 176.870 -0.802 0.000 0.972 367 L CA -1.032 53.450 54.840 -0.598 0.000 0.831 367 L CB 1.790 43.713 42.059 -0.226 0.000 1.273 367 L HN 0.673 nan 8.230 nan 0.000 0.405 368 D N 2.568 122.660 120.400 -0.512 0.000 2.368 368 D HA 0.149 4.790 4.640 0.001 0.000 0.240 368 D C 1.112 177.316 176.300 -0.158 0.000 1.169 368 D CA -0.081 53.791 54.000 -0.213 0.000 0.906 368 D CB 1.286 42.052 40.800 -0.057 0.000 1.187 368 D HN 0.497 nan 8.370 nan 0.000 0.435 369 M N 0.853 120.463 119.600 0.016 0.000 2.151 369 M HA -0.274 4.207 4.480 0.001 0.000 0.256 369 M C 2.138 178.464 176.300 0.044 0.000 1.072 369 M CA 1.663 56.993 55.300 0.050 0.000 1.090 369 M CB -0.644 32.057 32.600 0.168 0.000 1.294 369 M HN 0.534 nan 8.290 nan 0.000 0.415 370 H N -0.655 118.369 119.070 -0.077 0.000 2.421 370 H HA -0.089 4.468 4.556 0.001 0.000 0.298 370 H C 1.817 177.140 175.328 -0.008 0.000 1.087 370 H CA 1.399 57.425 56.048 -0.035 0.000 1.330 370 H CB -0.587 28.940 29.762 -0.392 0.000 1.388 370 H HN 0.353 nan 8.280 nan 0.000 0.526 371 M N 1.119 120.318 119.600 -0.668 0.000 2.200 371 M HA 0.087 4.568 4.480 0.001 0.000 0.265 371 M C 2.682 178.921 176.300 -0.101 0.000 1.066 371 M CA 1.170 56.239 55.300 -0.385 0.000 1.127 371 M CB -1.041 31.308 32.600 -0.418 0.000 1.379 371 M HN 0.454 nan 8.290 nan 0.000 0.420 372 A N 0.348 123.144 122.820 -0.041 0.000 1.930 372 A HA -0.089 4.232 4.320 0.001 0.000 0.217 372 A C 2.257 179.913 177.584 0.120 0.000 1.175 372 A CA 1.169 53.292 52.037 0.144 0.000 0.627 372 A CB -0.739 18.366 19.000 0.175 0.000 0.815 372 A HN 0.425 nan 8.150 nan 0.000 0.443 373 I N -0.197 120.415 120.570 0.071 0.000 2.179 373 I HA -0.260 3.911 4.170 0.001 0.000 0.242 373 I C 2.952 179.050 176.117 -0.033 0.000 1.088 373 I CA 1.120 62.449 61.300 0.049 0.000 1.357 373 I CB -0.289 37.832 38.000 0.203 0.000 1.051 373 I HN 0.333 nan 8.210 nan 0.000 0.409 374 A N -0.402 122.428 122.820 0.017 0.000 1.933 374 A HA -0.228 4.092 4.320 0.001 0.000 0.218 374 A C 2.474 180.058 177.584 0.000 0.000 1.175 374 A CA 2.150 54.192 52.037 0.008 0.000 0.628 374 A CB -0.789 18.233 19.000 0.037 0.000 0.814 374 A HN 0.406 nan 8.150 nan 0.000 0.444 375 S N -0.331 115.392 115.700 0.038 0.000 2.348 375 S HA -0.054 4.417 4.470 0.001 0.000 0.221 375 S C 2.245 176.872 174.600 0.044 0.000 1.033 375 S CA 1.693 59.969 58.200 0.127 0.000 1.010 375 S CB -0.584 62.786 63.200 0.282 0.000 0.891 375 S HN 0.857 nan 8.310 nan 0.000 0.442 376 A N 1.970 124.602 122.820 -0.314 0.000 1.873 376 A HA -0.069 4.251 4.320 0.001 0.000 0.218 376 A C 2.257 179.664 177.584 -0.295 0.000 1.193 376 A CA 1.855 53.419 52.037 -0.788 0.000 0.629 376 A CB -1.208 17.082 19.000 -1.183 0.000 0.826 376 A HN 0.596 nan 8.150 nan 0.000 0.447 377 L N -0.845 120.242 121.223 -0.227 0.000 2.051 377 L HA -0.318 4.023 4.340 0.001 0.000 0.214 377 L C 2.467 179.349 176.870 0.020 0.000 1.076 377 L CA 2.018 56.786 54.840 -0.119 0.000 0.758 377 L CB -0.776 41.189 42.059 -0.158 0.000 0.890 377 L HN 0.482 nan 8.230 nan 0.000 0.433 378 N N -0.321 118.388 118.700 0.015 0.000 2.058 378 N HA -0.232 4.508 4.740 0.001 0.000 0.191 378 N C 1.848 177.396 175.510 0.063 0.000 1.037 378 N CA 1.469 54.548 53.050 0.048 0.000 0.848 378 N CB -0.190 38.331 38.487 0.057 0.000 1.021 378 N HN 0.250 nan 8.380 nan 0.000 0.422 379 M N -0.743 118.905 119.600 0.080 0.000 2.144 379 M HA -0.267 4.213 4.480 0.001 0.000 0.260 379 M C 1.900 178.254 176.300 0.090 0.000 1.067 379 M CA 1.569 56.932 55.300 0.105 0.000 1.095 379 M CB -0.209 32.499 32.600 0.181 0.000 1.365 379 M HN 0.322 nan 8.290 nan 0.000 0.406 380 Y N 1.147 121.419 120.300 -0.046 0.000 2.133 380 Y HA -0.251 4.300 4.550 0.001 0.000 0.287 380 Y C 1.814 177.705 175.900 -0.015 0.000 1.134 380 Y CA 2.210 60.286 58.100 -0.040 0.000 1.133 380 Y CB -0.451 37.960 38.460 -0.081 0.000 0.987 380 Y HN 0.335 nan 8.280 nan 0.000 0.502 381 D N -0.148 120.227 120.400 -0.042 0.000 2.097 381 D HA -0.175 4.466 4.640 0.001 0.000 0.195 381 D C 1.538 177.766 176.300 -0.119 0.000 0.989 381 D CA 1.963 55.891 54.000 -0.119 0.000 0.827 381 D CB -0.410 40.396 40.800 0.010 0.000 0.966 381 D HN 0.563 nan 8.370 nan 0.000 0.456 382 N N -0.963 117.708 118.700 -0.050 0.000 2.402 382 N HA 0.012 4.752 4.740 0.001 0.000 0.174 382 N C 1.503 177.003 175.510 -0.018 0.000 1.027 382 N CA 0.242 53.278 53.050 -0.023 0.000 0.891 382 N CB 0.877 39.370 38.487 0.010 0.000 1.016 382 N HN -0.027 nan 8.380 nan 0.000 0.439 383 V N -0.194 119.712 119.914 -0.013 0.000 2.996 383 V HA 0.156 4.277 4.120 0.001 0.000 0.235 383 V C 1.738 177.839 176.094 0.012 0.000 1.205 383 V CA 0.226 62.533 62.300 0.011 0.000 1.225 383 V CB -0.051 31.796 31.823 0.039 0.000 0.995 383 V HN 0.153 nan 8.190 nan 0.000 0.484 384 L N 0.349 121.571 121.223 -0.001 0.000 2.068 384 L HA 0.012 4.353 4.340 0.001 0.000 0.204 384 L C 2.699 179.542 176.870 -0.044 0.000 1.076 384 L CA 1.602 56.460 54.840 0.029 0.000 0.753 384 L CB -0.434 41.680 42.059 0.092 0.000 0.910 384 L HN 0.398 nan 8.230 nan 0.000 0.439 385 A N 0.634 123.281 122.820 -0.288 0.000 1.877 385 A HA -0.113 4.208 4.320 0.001 0.000 0.216 385 A C -0.269 177.213 177.584 -0.169 0.000 1.186 385 A CA 1.418 53.227 52.037 -0.380 0.000 0.620 385 A CB -1.805 16.681 19.000 -0.858 0.000 0.822 385 A HN 0.286 nan 8.150 nan 0.000 0.443 386 P HA -0.179 nan 4.420 nan 0.000 0.219 386 P C 1.413 178.719 177.300 0.010 0.000 1.146 386 P CA 1.459 64.532 63.100 -0.046 0.000 0.808 386 P CB -0.219 31.466 31.700 -0.025 0.000 0.779 387 H N -0.238 118.804 119.070 -0.048 0.000 2.317 387 H HA 0.069 4.626 4.556 0.001 0.000 0.304 387 H C 1.738 177.057 175.328 -0.015 0.000 1.067 387 H CA 1.022 57.059 56.048 -0.019 0.000 1.352 387 H CB -0.416 29.344 29.762 -0.004 0.000 1.398 387 H HN 0.027 nan 8.280 nan 0.000 0.510 388 L N 0.224 121.378 121.223 -0.114 0.000 2.291 388 L HA -0.055 4.286 4.340 0.001 0.000 0.214 388 L C 2.815 179.616 176.870 -0.115 0.000 1.120 388 L CA 0.783 55.541 54.840 -0.137 0.000 0.799 388 L CB -0.089 41.970 42.059 0.000 0.000 0.925 388 L HN 0.223 nan 8.230 nan 0.000 0.446 389 R N -0.651 119.793 120.500 -0.093 0.000 2.144 389 R HA -0.004 4.337 4.340 0.001 0.000 0.195 389 R C 1.321 177.582 176.300 -0.066 0.000 1.077 389 R CA 0.527 56.588 56.100 -0.065 0.000 1.120 389 R CB 0.386 30.657 30.300 -0.048 0.000 1.060 389 R HN 0.158 nan 8.270 nan 0.000 0.520 390 D N -1.217 119.144 120.400 -0.065 0.000 2.338 390 D HA 0.158 4.799 4.640 0.001 0.000 0.208 390 D C 0.897 177.167 176.300 -0.050 0.000 0.997 390 D CA 1.268 55.240 54.000 -0.046 0.000 0.880 390 D CB 1.034 41.815 40.800 -0.032 0.000 0.980 390 D HN 0.544 nan 8.370 nan 0.000 0.509 391 G N 0.540 109.292 108.800 -0.079 0.000 2.179 391 G HA2 -0.250 3.711 3.960 0.001 0.000 0.220 391 G HA3 -0.250 3.711 3.960 0.001 0.000 0.220 391 G C 0.344 175.254 174.900 0.016 0.000 0.990 391 G CA 0.094 45.145 45.100 -0.083 0.000 0.646 391 G HN 0.234 nan 8.290 nan 0.000 0.517 392 V N 2.217 122.160 119.914 0.048 0.000 2.599 392 V HA 0.268 4.389 4.120 0.001 0.000 0.300 392 V C -1.013 175.187 176.094 0.178 0.000 1.034 392 V CA -0.554 61.798 62.300 0.086 0.000 1.115 392 V CB 0.671 32.527 31.823 0.054 0.000 0.934 392 V HN 0.187 nan 8.190 nan 0.000 0.485 393 P HA 0.038 nan 4.420 nan 0.000 0.266 393 P C 0.842 178.166 177.300 0.040 0.000 1.193 393 P CA 0.165 63.324 63.100 0.097 0.000 0.770 393 P CB 0.463 32.197 31.700 0.057 0.000 0.836 394 L N 1.128 122.317 121.223 -0.057 0.000 2.217 394 L HA -0.053 4.287 4.340 0.001 0.000 0.211 394 L C 1.414 178.276 176.870 -0.013 0.000 1.107 394 L CA 0.571 55.362 54.840 -0.082 0.000 0.783 394 L CB -0.388 41.563 42.059 -0.180 0.000 0.919 394 L HN 0.353 nan 8.230 nan 0.000 0.442 395 L N 0.000 121.224 121.223 0.001 0.000 2.949 395 L HA 0.000 4.341 4.340 0.001 0.000 0.249 395 L CA 0.000 54.850 54.840 0.017 0.000 0.813 395 L CB 0.000 42.071 42.059 0.019 0.000 0.961 395 L HN 0.000 nan 8.230 nan 0.000 0.502