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 3iqx_1_A DATA FIRST_RESID 13 DATA SEQUENCE SMEPTLQSIL DQRSLRWIFV GGKGGVGKTT TSCSLAIQLA KVRRSVLLLS DATA SEQUENCE TDPAHNLSDA FSQKFGKEAR LVEGFDNLYA MEIDPXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXAIPGI DEAMSFAEVL KQVNSLSYET IVFDTAPTGH DATA SEQUENCE TLRFLQFPTV LXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXDVME DATA SEQUENCE KLDSLRVTIS EVNAQFKDER LTTFVCVCIP EFLSLYETER MIQELANYGI DATA SEQUENCE DTHCIVVNQL LFPKPGSDCE QCTARRRMQK KYLDQIEELY DEEFNVVKMP DATA SEQUENCE LLVEEVRGKE RLEKFSEMLI KPFVPP 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.623 174.600 0.038 0.000 1.055 13 S CA 0.000 58.229 58.200 0.048 0.000 1.107 13 S CB 0.000 63.226 63.200 0.044 0.000 0.593 14 M N 2.003 121.634 119.600 0.051 0.000 2.762 14 M HA 0.634 5.133 4.480 0.032 0.000 0.306 14 M C -0.039 176.295 176.300 0.056 0.000 1.223 14 M CA -1.057 54.267 55.300 0.039 0.000 0.896 14 M CB 0.557 33.175 32.600 0.031 0.000 1.684 14 M HN 0.513 nan 8.290 nan 0.000 0.491 15 E N 2.807 123.036 120.200 0.047 0.000 2.534 15 E HA 0.006 4.375 4.350 0.032 0.000 0.264 15 E C -2.017 174.628 176.600 0.075 0.000 0.981 15 E CA -0.360 56.072 56.400 0.054 0.000 0.948 15 E CB 0.162 29.889 29.700 0.046 0.000 0.934 15 E HN 0.261 nan 8.360 nan 0.000 0.459 16 P HA 0.077 nan 4.420 nan 0.000 0.212 16 P C -0.991 176.357 177.300 0.080 0.000 1.816 16 P CA -0.090 63.063 63.100 0.089 0.000 0.944 16 P CB -0.027 31.725 31.700 0.086 0.000 1.896 17 T N -2.165 112.437 114.554 0.080 0.000 2.821 17 T HA 0.350 4.719 4.350 0.032 0.000 0.306 17 T C 0.082 174.830 174.700 0.080 0.000 1.313 17 T CA -0.738 61.402 62.100 0.067 0.000 1.012 17 T CB 0.873 69.771 68.868 0.051 0.000 1.298 17 T HN -0.082 nan 8.240 nan 0.000 0.502 18 L N 1.747 123.010 121.223 0.066 0.000 2.653 18 L HA 0.185 4.544 4.340 0.032 0.000 0.232 18 L C 2.419 179.330 176.870 0.067 0.000 1.169 18 L CA -0.025 54.858 54.840 0.073 0.000 0.951 18 L CB -0.209 41.880 42.059 0.050 0.000 1.181 18 L HN 0.764 nan 8.230 nan 0.000 0.460 19 Q N 1.122 120.958 119.800 0.060 0.000 2.217 19 Q HA -0.232 4.127 4.340 0.032 0.000 0.209 19 Q C 2.206 178.239 176.000 0.056 0.000 0.988 19 Q CA 2.430 58.262 55.803 0.048 0.000 0.878 19 Q CB -0.150 28.612 28.738 0.040 0.000 0.909 19 Q HN 0.581 nan 8.270 nan 0.000 0.424 20 S N -0.547 115.202 115.700 0.081 0.000 2.399 20 S HA -0.091 4.398 4.470 0.032 0.000 0.231 20 S C 1.820 176.482 174.600 0.103 0.000 1.022 20 S CA 1.184 59.440 58.200 0.094 0.000 0.983 20 S CB -0.335 62.954 63.200 0.147 0.000 0.803 20 S HN 0.402 nan 8.310 nan 0.000 0.480 21 I N 1.424 122.054 120.570 0.099 0.000 2.500 21 I HA 0.012 4.201 4.170 0.032 0.000 0.252 21 I C 2.290 178.431 176.117 0.041 0.000 1.142 21 I CA 0.722 62.062 61.300 0.068 0.000 1.451 21 I CB -0.915 37.109 38.000 0.040 0.000 1.093 21 I HN 0.298 nan 8.210 nan 0.000 0.430 22 L N 0.582 121.827 121.223 0.038 0.000 2.017 22 L HA -0.232 4.127 4.340 0.032 0.000 0.208 22 L C 2.218 179.103 176.870 0.025 0.000 1.073 22 L CA 1.449 56.305 54.840 0.027 0.000 0.745 22 L CB -0.649 41.425 42.059 0.026 0.000 0.894 22 L HN 0.208 nan 8.230 nan 0.000 0.432 23 D N -0.368 120.050 120.400 0.030 0.000 2.178 23 D HA -0.190 4.469 4.640 0.032 0.000 0.202 23 D C 1.448 177.759 176.300 0.020 0.000 0.974 23 D CA 0.781 54.794 54.000 0.023 0.000 0.841 23 D CB -0.090 40.723 40.800 0.022 0.000 0.953 23 D HN 0.329 nan 8.370 nan 0.000 0.478 24 Q N 1.186 121.003 119.800 0.028 0.000 2.815 24 Q HA 0.076 4.435 4.340 0.032 0.000 0.235 24 Q C 0.890 176.895 176.000 0.008 0.000 1.354 24 Q CA -0.190 55.627 55.803 0.023 0.000 0.953 24 Q CB 0.175 28.940 28.738 0.045 0.000 1.613 24 Q HN -0.051 nan 8.270 nan 0.000 0.572 25 R N 0.221 120.721 120.500 0.002 0.000 2.139 25 R HA -0.149 4.210 4.340 0.032 0.000 0.243 25 R C 1.836 178.126 176.300 -0.016 0.000 1.145 25 R CA 1.931 58.028 56.100 -0.005 0.000 0.976 25 R CB 0.122 30.420 30.300 -0.004 0.000 0.866 25 R HN 0.542 nan 8.270 nan 0.000 0.449 26 S N 0.667 116.354 115.700 -0.022 0.000 2.440 26 S HA -0.089 4.400 4.470 0.032 0.000 0.238 26 S C 0.719 175.281 174.600 -0.063 0.000 1.010 26 S CA 0.464 58.639 58.200 -0.042 0.000 0.972 26 S CB -0.238 62.937 63.200 -0.041 0.000 0.774 26 S HN 0.236 nan 8.310 nan 0.000 0.501 27 L N 1.614 122.808 121.223 -0.047 0.000 2.578 27 L HA 0.070 4.429 4.340 0.032 0.000 0.279 27 L C 1.504 178.329 176.870 -0.075 0.000 1.227 27 L CA 0.218 55.020 54.840 -0.063 0.000 0.900 27 L CB 0.344 42.384 42.059 -0.033 0.000 1.144 27 L HN 0.161 nan 8.230 nan 0.000 0.496 28 R N 2.504 122.926 120.500 -0.131 0.000 2.444 28 R HA 0.145 4.504 4.340 0.032 0.000 0.201 28 R C -0.814 175.538 176.300 0.086 0.000 0.861 28 R CA 0.175 56.206 56.100 -0.115 0.000 1.034 28 R CB 0.643 30.752 30.300 -0.319 0.000 1.347 28 R HN 0.488 nan 8.270 nan 0.000 0.659 29 W N 1.947 123.158 121.300 -0.147 0.000 2.391 29 W HA 0.474 5.153 4.660 0.032 0.000 0.312 29 W C -1.096 175.121 176.519 -0.504 0.000 1.003 29 W CA -1.423 55.761 57.345 -0.268 0.000 1.375 29 W CB 0.358 29.437 29.460 -0.634 0.000 1.253 29 W HN -0.068 nan 8.180 nan 0.000 0.416 30 I N 4.103 124.598 120.570 -0.126 0.000 2.312 30 I HA 0.290 4.479 4.170 0.032 0.000 0.290 30 I C -0.652 175.297 176.117 -0.279 0.000 1.008 30 I CA -0.697 60.474 61.300 -0.215 0.000 1.226 30 I CB 0.512 38.463 38.000 -0.083 0.000 1.371 30 I HN -0.033 nan 8.210 nan 0.000 0.468 31 F N 5.624 125.413 119.950 -0.269 0.000 2.427 31 F HA 0.429 4.973 4.527 0.029 0.000 0.346 31 F C 0.153 175.900 175.800 -0.089 0.000 1.120 31 F CA -0.795 57.025 58.000 -0.300 0.000 1.033 31 F CB 1.724 40.135 39.000 -0.982 0.000 1.126 31 F HN 0.036 nan 8.300 nan 0.000 0.462 32 V N 3.350 123.426 119.914 0.270 0.000 2.370 32 V HA 0.816 4.955 4.120 0.032 0.000 0.283 32 V C 0.277 176.513 176.094 0.237 0.000 1.023 32 V CA -0.516 61.911 62.300 0.211 0.000 0.857 32 V CB 1.043 32.950 31.823 0.140 0.000 0.985 32 V HN 0.890 nan 8.190 nan 0.000 0.443 33 G N 2.222 111.163 108.800 0.236 0.000 2.658 33 G HA2 0.920 4.899 3.960 0.032 0.000 0.292 33 G HA3 0.920 4.899 3.960 0.032 0.000 0.292 33 G C -0.329 174.632 174.900 0.103 0.000 1.320 33 G CA -0.254 44.960 45.100 0.190 0.000 0.933 33 G HN 1.277 nan 8.290 nan 0.000 0.476 34 G N -0.907 107.931 108.800 0.063 0.000 2.362 34 G HA2 0.328 4.307 3.960 0.032 0.000 0.288 34 G HA3 0.328 4.307 3.960 0.032 0.000 0.288 34 G C -1.257 173.655 174.900 0.020 0.000 1.305 34 G CA -0.767 44.349 45.100 0.026 0.000 0.910 34 G HN 0.599 nan 8.290 nan 0.000 0.518 35 K N -0.033 120.370 120.400 0.006 0.000 2.098 35 K HA 0.540 4.879 4.320 0.032 0.000 0.257 35 K C 0.995 177.599 176.600 0.007 0.000 0.999 35 K CA 0.138 56.427 56.287 0.003 0.000 0.924 35 K CB 0.899 33.394 32.500 -0.010 0.000 1.028 35 K HN 1.014 nan 8.250 nan 0.000 0.466 36 G N 0.436 109.240 108.800 0.007 0.000 2.138 36 G HA2 0.193 4.172 3.960 0.032 0.000 0.263 36 G HA3 0.193 4.172 3.960 0.032 0.000 0.263 36 G C 0.802 175.704 174.900 0.003 0.000 1.103 36 G CA 0.668 45.771 45.100 0.005 0.000 1.014 36 G HN 0.870 nan 8.290 nan 0.000 0.418 37 G N 0.493 109.295 108.800 0.003 0.000 2.143 37 G HA2 -0.222 3.757 3.960 0.032 0.000 0.249 37 G HA3 -0.222 3.757 3.960 0.032 0.000 0.249 37 G C 1.207 176.107 174.900 -0.000 0.000 0.981 37 G CA 0.699 45.798 45.100 -0.001 0.000 0.665 37 G HN 1.969 nan 8.290 nan 0.000 0.528 38 V N -2.614 117.303 119.914 0.004 0.000 3.141 38 V HA 0.490 4.629 4.120 0.032 0.000 0.265 38 V C 1.874 177.977 176.094 0.015 0.000 1.126 38 V CA 1.706 64.010 62.300 0.007 0.000 1.141 38 V CB -0.228 31.598 31.823 0.006 0.000 0.743 38 V HN 2.245 nan 8.190 nan 0.000 0.492 39 G N -0.321 108.486 108.800 0.012 0.000 2.148 39 G HA2 -0.168 3.811 3.960 0.032 0.000 0.120 39 G HA3 -0.168 3.811 3.960 0.032 0.000 0.120 39 G C 0.515 175.432 174.900 0.029 0.000 1.034 39 G CA 0.171 45.277 45.100 0.010 0.000 0.710 39 G HN 0.422 nan 8.290 nan 0.000 0.495 40 K N 0.019 120.439 120.400 0.033 0.000 1.990 40 K HA -0.182 4.157 4.320 0.032 0.000 0.225 40 K C 2.586 179.212 176.600 0.045 0.000 1.053 40 K CA 2.372 58.689 56.287 0.049 0.000 0.982 40 K CB -0.659 31.872 32.500 0.052 0.000 0.734 40 K HN 0.322 nan 8.250 nan 0.000 0.448 41 T N 0.952 115.523 114.554 0.029 0.000 2.597 41 T HA -0.225 4.144 4.350 0.032 0.000 0.267 41 T C 2.047 176.755 174.700 0.013 0.000 1.053 41 T CA 2.273 64.387 62.100 0.025 0.000 1.165 41 T CB -0.808 68.070 68.868 0.016 0.000 0.863 41 T HN 0.331 nan 8.240 nan 0.000 0.427 42 T N 1.756 116.297 114.554 -0.021 0.000 2.680 42 T HA -0.205 4.164 4.350 0.032 0.000 0.268 42 T C 2.186 176.910 174.700 0.040 0.000 1.033 42 T CA 2.048 64.116 62.100 -0.054 0.000 1.152 42 T CB -0.853 67.937 68.868 -0.130 0.000 0.859 42 T HN 0.519 nan 8.240 nan 0.000 0.452 43 T N 1.609 116.217 114.554 0.089 0.000 2.668 43 T HA -0.088 4.281 4.350 0.032 0.000 0.262 43 T C 2.402 177.152 174.700 0.084 0.000 1.045 43 T CA 1.412 63.586 62.100 0.124 0.000 1.152 43 T CB -0.581 68.354 68.868 0.112 0.000 0.864 43 T HN 0.390 nan 8.240 nan 0.000 0.419 44 S N 1.225 116.965 115.700 0.065 0.000 2.407 44 S HA -0.260 4.229 4.470 0.032 0.000 0.244 44 S C 2.439 177.065 174.600 0.043 0.000 1.077 44 S CA 1.613 59.841 58.200 0.047 0.000 1.159 44 S CB -1.233 61.994 63.200 0.044 0.000 1.045 44 S HN 0.605 nan 8.310 nan 0.000 0.438 45 C N 1.366 120.701 119.300 0.059 0.000 2.440 45 C HA -0.077 4.402 4.460 0.032 0.000 0.282 45 C C 3.121 178.157 174.990 0.077 0.000 1.223 45 C CA 1.105 60.178 59.018 0.091 0.000 1.744 45 C CB -1.639 26.121 27.740 0.034 0.000 2.061 45 C HN 0.624 nan 8.230 nan 0.000 0.456 46 S N 0.863 116.614 115.700 0.085 0.000 2.381 46 S HA -0.248 4.241 4.470 0.032 0.000 0.230 46 S C 1.696 176.337 174.600 0.069 0.000 1.052 46 S CA 1.860 60.127 58.200 0.110 0.000 1.068 46 S CB -0.665 62.652 63.200 0.195 0.000 0.918 46 S HN 0.484 nan 8.310 nan 0.000 0.448 47 L N 1.664 122.920 121.223 0.055 0.000 2.046 47 L HA -0.020 4.339 4.340 0.032 0.000 0.208 47 L C 2.405 179.274 176.870 -0.000 0.000 1.077 47 L CA 1.972 56.828 54.840 0.028 0.000 0.747 47 L CB -1.377 40.698 42.059 0.025 0.000 0.896 47 L HN 0.265 nan 8.230 nan 0.000 0.432 48 A N -0.267 122.543 122.820 -0.017 0.000 1.877 48 A HA -0.187 4.152 4.320 0.032 0.000 0.216 48 A C 2.278 179.807 177.584 -0.092 0.000 1.186 48 A CA 1.912 53.908 52.037 -0.067 0.000 0.620 48 A CB -0.826 18.116 19.000 -0.096 0.000 0.822 48 A HN 0.468 nan 8.150 nan 0.000 0.443 49 I N -0.844 119.685 120.570 -0.069 0.000 2.143 49 I HA -0.363 3.826 4.170 0.032 0.000 0.245 49 I C 2.821 178.919 176.117 -0.031 0.000 1.068 49 I CA 2.188 63.435 61.300 -0.089 0.000 1.326 49 I CB -0.392 37.635 38.000 0.045 0.000 1.028 49 I HN 0.401 nan 8.210 nan 0.000 0.412 50 Q N 0.632 120.434 119.800 0.004 0.000 2.137 50 Q HA -0.049 4.310 4.340 0.032 0.000 0.198 50 Q C 2.152 178.156 176.000 0.006 0.000 0.960 50 Q CA 1.225 57.040 55.803 0.019 0.000 0.847 50 Q CB -0.083 28.670 28.738 0.025 0.000 0.915 50 Q HN 0.468 nan 8.270 nan 0.000 0.448 51 L N -0.540 120.677 121.223 -0.010 0.000 2.027 51 L HA -0.125 4.234 4.340 0.032 0.000 0.206 51 L C 2.220 179.080 176.870 -0.017 0.000 1.074 51 L CA 0.997 55.831 54.840 -0.011 0.000 0.745 51 L CB -0.631 41.415 42.059 -0.022 0.000 0.898 51 L HN 0.266 nan 8.230 nan 0.000 0.433 52 A N 0.045 122.836 122.820 -0.048 0.000 2.042 52 A HA -0.312 4.027 4.320 0.032 0.000 0.222 52 A C 2.300 179.879 177.584 -0.008 0.000 1.167 52 A CA 2.253 54.254 52.037 -0.060 0.000 0.649 52 A CB -0.523 18.377 19.000 -0.166 0.000 0.809 52 A HN 0.413 nan 8.150 nan 0.000 0.457 53 K N -0.291 120.115 120.400 0.011 0.000 2.296 53 K HA 0.025 4.364 4.320 0.032 0.000 0.200 53 K C 0.678 177.296 176.600 0.030 0.000 1.048 53 K CA 1.325 57.635 56.287 0.038 0.000 0.966 53 K CB 0.060 32.589 32.500 0.048 0.000 0.754 53 K HN 0.566 nan 8.250 nan 0.000 0.466 54 V N -1.032 118.894 119.914 0.020 0.000 2.792 54 V HA 0.528 4.667 4.120 0.032 0.000 0.360 54 V C -0.989 175.115 176.094 0.016 0.000 1.306 54 V CA -0.961 61.351 62.300 0.019 0.000 1.245 54 V CB 0.027 31.861 31.823 0.019 0.000 1.382 54 V HN 0.021 nan 8.190 nan 0.000 0.636 55 R N -0.098 120.412 120.500 0.017 0.000 2.831 55 R HA 0.560 4.919 4.340 0.032 0.000 0.266 55 R C 0.557 176.875 176.300 0.030 0.000 1.051 55 R CA -0.652 55.460 56.100 0.021 0.000 0.943 55 R CB 1.715 32.026 30.300 0.018 0.000 1.228 55 R HN 0.232 nan 8.270 nan 0.000 0.467 56 R N 0.401 120.923 120.500 0.036 0.000 2.090 56 R HA 0.010 4.369 4.340 0.032 0.000 0.228 56 R C -0.114 176.230 176.300 0.073 0.000 1.110 56 R CA 1.420 57.547 56.100 0.044 0.000 0.973 56 R CB 0.282 30.602 30.300 0.034 0.000 0.869 56 R HN 0.679 nan 8.270 nan 0.000 0.440 57 S N -1.665 114.092 115.700 0.095 0.000 2.567 57 S HA 0.485 4.974 4.470 0.032 0.000 0.270 57 S C -1.135 173.555 174.600 0.149 0.000 1.152 57 S CA -1.110 57.190 58.200 0.167 0.000 0.835 57 S CB 2.452 65.823 63.200 0.285 0.000 1.115 57 S HN -0.107 nan 8.310 nan 0.000 0.459 58 V N 1.614 121.602 119.914 0.123 0.000 2.686 58 V HA 0.672 4.811 4.120 0.032 0.000 0.306 58 V C -1.198 174.826 176.094 -0.116 0.000 1.065 58 V CA -0.638 61.662 62.300 0.001 0.000 0.894 58 V CB 1.497 33.280 31.823 -0.068 0.000 1.004 58 V HN 0.959 nan 8.190 nan 0.000 0.424 59 L N 5.458 126.523 121.223 -0.262 0.000 2.296 59 L HA 0.738 5.098 4.340 0.032 0.000 0.286 59 L C -0.951 175.661 176.870 -0.429 0.000 1.023 59 L CA -0.340 54.201 54.840 -0.498 0.000 0.812 59 L CB 1.381 42.908 42.059 -0.887 0.000 1.223 59 L HN 0.664 nan 8.230 nan 0.000 0.421 60 L N 6.401 127.384 121.223 -0.400 0.000 2.265 60 L HA 0.568 4.927 4.340 0.032 0.000 0.289 60 L C -1.292 175.345 176.870 -0.387 0.000 1.033 60 L CA -0.001 54.632 54.840 -0.346 0.000 0.814 60 L CB 1.099 42.983 42.059 -0.293 0.000 1.203 60 L HN 0.741 nan 8.230 nan 0.000 0.423 61 L N 4.762 125.749 121.223 -0.394 0.000 2.404 61 L HA 0.565 4.924 4.340 0.032 0.000 0.272 61 L C -0.737 176.002 176.870 -0.219 0.000 0.980 61 L CA -0.181 54.437 54.840 -0.369 0.000 0.836 61 L CB 1.817 43.555 42.059 -0.536 0.000 1.238 61 L HN 0.705 nan 8.230 nan 0.000 0.408 62 S N 2.333 117.935 115.700 -0.164 0.000 2.525 62 S HA 0.528 5.017 4.470 0.032 0.000 0.290 62 S C 0.377 174.908 174.600 -0.115 0.000 1.152 62 S CA -0.200 57.944 58.200 -0.093 0.000 1.072 62 S CB 1.672 64.842 63.200 -0.050 0.000 1.027 62 S HN 0.753 nan 8.310 nan 0.000 0.500 63 T N 2.531 117.021 114.554 -0.108 0.000 2.954 63 T HA 0.180 4.549 4.350 0.032 0.000 0.252 63 T C 0.065 174.677 174.700 -0.146 0.000 0.983 63 T CA -0.137 61.861 62.100 -0.171 0.000 0.941 63 T CB -0.343 68.375 68.868 -0.251 0.000 1.141 63 T HN 0.834 nan 8.240 nan 0.000 0.500 64 D N 3.598 123.938 120.400 -0.100 0.000 2.730 64 D HA -0.058 4.601 4.640 0.032 0.000 0.225 64 D C -1.525 174.702 176.300 -0.122 0.000 1.107 64 D CA -0.853 53.084 54.000 -0.104 0.000 0.837 64 D CB 0.912 41.677 40.800 -0.057 0.000 1.171 64 D HN 0.054 nan 8.370 nan 0.000 0.498 65 P HA -0.085 nan 4.420 nan 0.000 0.247 65 P C -0.524 176.710 177.300 -0.111 0.000 1.215 65 P CA 0.573 63.593 63.100 -0.133 0.000 0.752 65 P CB -0.251 31.372 31.700 -0.128 0.000 0.927 66 A N -0.616 122.155 122.820 -0.082 0.000 2.282 66 A HA 0.501 4.840 4.320 0.032 0.000 0.324 66 A C 0.306 177.890 177.584 0.001 0.000 1.119 66 A CA -0.396 51.618 52.037 -0.038 0.000 0.880 66 A CB 0.442 19.441 19.000 -0.001 0.000 1.294 66 A HN 0.003 nan 8.150 nan 0.000 0.493 67 H N -0.063 119.011 119.070 0.006 0.000 2.469 67 H HA 0.222 4.798 4.556 0.034 0.000 0.286 67 H C 0.412 175.775 175.328 0.057 0.000 1.106 67 H CA -0.016 56.052 56.048 0.032 0.000 1.055 67 H CB -0.246 29.529 29.762 0.021 0.000 1.618 67 H HN 0.755 nan 8.280 nan 0.000 0.559 68 N N -0.575 118.222 118.700 0.162 0.000 2.446 68 N HA 0.003 4.762 4.740 0.032 0.000 0.179 68 N C 1.870 177.469 175.510 0.149 0.000 1.054 68 N CA 0.055 53.174 53.050 0.115 0.000 0.905 68 N CB 0.637 39.161 38.487 0.063 0.000 0.973 68 N HN 0.243 nan 8.380 nan 0.000 0.448 69 L N 0.485 121.835 121.223 0.212 0.000 1.989 69 L HA -0.216 4.143 4.340 0.032 0.000 0.211 69 L C 2.108 179.280 176.870 0.504 0.000 1.071 69 L CA 1.298 56.338 54.840 0.333 0.000 0.749 69 L CB -0.635 41.576 42.059 0.254 0.000 0.890 69 L HN 0.275 nan 8.230 nan 0.000 0.431 70 S N -0.233 115.739 115.700 0.452 0.000 2.359 70 S HA -0.224 4.265 4.470 0.032 0.000 0.223 70 S C 1.515 176.148 174.600 0.054 0.000 1.039 70 S CA 1.650 59.922 58.200 0.120 0.000 1.042 70 S CB -0.588 62.550 63.200 -0.104 0.000 0.915 70 S HN 0.448 nan 8.310 nan 0.000 0.439 71 D N 2.171 122.598 120.400 0.045 0.000 2.144 71 D HA -0.022 4.637 4.640 0.032 0.000 0.199 71 D C 2.184 178.491 176.300 0.011 0.000 0.984 71 D CA 1.315 55.318 54.000 0.004 0.000 0.834 71 D CB -0.481 40.322 40.800 0.004 0.000 0.955 71 D HN 0.490 nan 8.370 nan 0.000 0.465 72 A N -0.001 122.845 122.820 0.043 0.000 1.969 72 A HA -0.107 4.232 4.320 0.032 0.000 0.218 72 A C 1.662 179.166 177.584 -0.132 0.000 1.169 72 A CA 0.866 52.872 52.037 -0.052 0.000 0.635 72 A CB -0.551 18.419 19.000 -0.049 0.000 0.810 72 A HN 0.146 nan 8.150 nan 0.000 0.445 73 F N 0.036 120.030 119.950 0.073 0.000 2.695 73 F HA 0.201 4.747 4.527 0.032 0.000 0.303 73 F C 0.866 176.655 175.800 -0.020 0.000 1.091 73 F CA 0.431 58.476 58.000 0.076 0.000 1.300 73 F CB 0.154 39.278 39.000 0.205 0.000 1.071 73 F HN 0.056 nan 8.300 nan 0.000 0.578 74 S N 1.716 117.461 115.700 0.075 0.000 3.527 74 S HA -0.276 4.213 4.470 0.032 0.000 0.409 74 S C -0.169 174.383 174.600 -0.081 0.000 0.900 74 S CA 0.696 58.887 58.200 -0.014 0.000 1.320 74 S CB -1.402 61.794 63.200 -0.006 0.000 0.915 74 S HN 0.683 nan 8.310 nan 0.000 0.575 75 Q N 0.246 119.908 119.800 -0.229 0.000 2.430 75 Q HA 0.253 4.612 4.340 0.032 0.000 0.253 75 Q C -1.212 174.317 176.000 -0.785 0.000 0.945 75 Q CA -0.836 54.687 55.803 -0.467 0.000 0.964 75 Q CB 0.841 29.268 28.738 -0.519 0.000 1.460 75 Q HN 0.175 nan 8.270 nan 0.000 0.428 76 K N 3.056 123.146 120.400 -0.517 0.000 2.447 76 K HA 0.191 4.530 4.320 0.032 0.000 0.281 76 K C -1.149 175.192 176.600 -0.432 0.000 1.031 76 K CA 0.670 56.727 56.287 -0.384 0.000 1.019 76 K CB 0.063 32.444 32.500 -0.199 0.000 0.918 76 K HN 0.360 nan 8.250 nan 0.000 0.476 77 F N 0.059 119.998 119.950 -0.018 0.000 2.577 77 F HA 0.542 5.088 4.527 0.032 0.000 0.318 77 F C 0.882 176.724 175.800 0.071 0.000 1.065 77 F CA -0.760 57.252 58.000 0.020 0.000 0.929 77 F CB 2.165 41.178 39.000 0.022 0.000 1.237 77 F HN 0.549 nan 8.300 nan 0.000 0.468 78 G N 0.650 109.616 108.800 0.276 0.000 3.022 78 G HA2 0.472 4.451 3.960 0.032 0.000 0.284 78 G HA3 0.472 4.451 3.960 0.032 0.000 0.284 78 G C -0.566 174.372 174.900 0.064 0.000 1.375 78 G CA -0.951 44.239 45.100 0.151 0.000 0.902 78 G HN 0.490 nan 8.290 nan 0.000 0.538 79 K N -0.433 119.983 120.400 0.026 0.000 2.589 79 K HA 0.182 4.521 4.320 0.032 0.000 0.192 79 K C 0.464 177.056 176.600 -0.013 0.000 1.029 79 K CA 0.378 56.655 56.287 -0.016 0.000 1.031 79 K CB 0.325 32.811 32.500 -0.024 0.000 0.821 79 K HN 0.368 nan 8.250 nan 0.000 0.502 80 E N 0.768 120.976 120.200 0.012 0.000 2.166 80 E HA 0.505 4.874 4.350 0.032 0.000 0.275 80 E C -0.643 175.964 176.600 0.012 0.000 0.941 80 E CA -0.700 55.709 56.400 0.014 0.000 0.784 80 E CB 1.137 30.858 29.700 0.034 0.000 1.115 80 E HN 0.314 nan 8.360 nan 0.000 0.399 81 A N 4.443 127.255 122.820 -0.013 0.000 2.475 81 A HA 0.388 4.727 4.320 0.032 0.000 0.239 81 A C -0.101 177.527 177.584 0.074 0.000 1.087 81 A CA 0.358 52.377 52.037 -0.030 0.000 0.779 81 A CB 0.209 19.174 19.000 -0.057 0.000 1.036 81 A HN 0.815 nan 8.150 nan 0.000 0.506 82 R N -0.498 120.104 120.500 0.170 0.000 2.765 82 R HA 0.493 4.852 4.340 0.032 0.000 0.277 82 R C -1.924 174.579 176.300 0.338 0.000 1.028 82 R CA -1.024 55.257 56.100 0.301 0.000 0.860 82 R CB 0.349 30.775 30.300 0.211 0.000 1.270 82 R HN 0.515 nan 8.270 nan 0.000 0.484 83 L N 1.430 122.762 121.223 0.180 0.000 2.380 83 L HA 0.252 4.611 4.340 0.032 0.000 0.273 83 L C -0.409 176.430 176.870 -0.052 0.000 1.138 83 L CA -0.151 54.589 54.840 -0.167 0.000 0.832 83 L CB 1.505 43.482 42.059 -0.137 0.000 1.124 83 L HN 0.459 nan 8.230 nan 0.000 0.454 84 V N 4.812 124.645 119.914 -0.135 0.000 2.508 84 V HA 0.107 4.246 4.120 0.032 0.000 0.281 84 V C 0.478 176.637 176.094 0.108 0.000 1.041 84 V CA -0.845 61.441 62.300 -0.023 0.000 1.016 84 V CB 0.563 32.264 31.823 -0.204 0.000 0.984 84 V HN 0.629 nan 8.190 nan 0.000 0.478 85 E N 3.446 123.682 120.200 0.059 0.000 2.652 85 E HA 0.115 4.484 4.350 0.032 0.000 0.255 85 E C 1.249 177.800 176.600 -0.082 0.000 0.952 85 E CA 1.337 57.741 56.400 0.006 0.000 0.947 85 E CB 0.533 30.232 29.700 -0.001 0.000 0.912 85 E HN 1.099 nan 8.360 nan 0.000 0.489 86 G N 2.853 111.543 108.800 -0.183 0.000 2.141 86 G HA2 -0.258 3.721 3.960 0.032 0.000 0.231 86 G HA3 -0.258 3.721 3.960 0.032 0.000 0.231 86 G C -0.156 174.303 174.900 -0.736 0.000 0.984 86 G CA 0.034 44.878 45.100 -0.428 0.000 0.660 86 G HN 0.355 nan 8.290 nan 0.000 0.525 87 F N -0.533 119.378 119.950 -0.066 0.000 2.643 87 F HA 0.569 5.116 4.527 0.032 0.000 0.314 87 F C 0.459 176.186 175.800 -0.122 0.000 1.096 87 F CA -0.551 57.397 58.000 -0.087 0.000 0.953 87 F CB 1.544 40.471 39.000 -0.121 0.000 1.345 87 F HN 0.025 nan 8.300 nan 0.000 0.468 88 D N -2.497 117.956 120.400 0.089 0.000 2.500 88 D HA 0.151 4.810 4.640 0.032 0.000 0.217 88 D C 0.235 176.493 176.300 -0.069 0.000 1.159 88 D CA 0.093 54.087 54.000 -0.011 0.000 0.828 88 D CB 0.047 40.855 40.800 0.013 0.000 1.039 88 D HN 0.587 nan 8.370 nan 0.000 0.512 89 N N -0.695 117.958 118.700 -0.078 0.000 2.419 89 N HA 0.116 4.875 4.740 0.032 0.000 0.216 89 N C -0.554 174.843 175.510 -0.189 0.000 1.118 89 N CA -0.283 52.723 53.050 -0.074 0.000 0.850 89 N CB 0.969 39.457 38.487 0.002 0.000 1.292 89 N HN 0.038 nan 8.380 nan 0.000 0.467 90 L N 1.112 122.124 121.223 -0.352 0.000 2.329 90 L HA 0.508 4.867 4.340 0.032 0.000 0.279 90 L C -1.819 174.749 176.870 -0.503 0.000 1.014 90 L CA -0.686 53.926 54.840 -0.379 0.000 0.814 90 L CB 0.996 42.714 42.059 -0.569 0.000 1.257 90 L HN -0.035 nan 8.230 nan 0.000 0.424 91 Y N 3.248 123.381 120.300 -0.277 0.000 2.499 91 Y HA 0.853 5.424 4.550 0.034 0.000 0.347 91 Y C -0.031 175.581 175.900 -0.479 0.000 0.987 91 Y CA -0.396 57.511 58.100 -0.321 0.000 1.044 91 Y CB 2.372 40.650 38.460 -0.303 0.000 1.245 91 Y HN 0.834 nan 8.280 nan 0.000 0.461 92 A N 3.933 126.512 122.820 -0.401 0.000 2.475 92 A HA 0.947 5.286 4.320 0.032 0.000 0.301 92 A C -1.063 176.144 177.584 -0.629 0.000 1.059 92 A CA -0.777 50.872 52.037 -0.648 0.000 0.710 92 A CB 1.476 19.859 19.000 -1.028 0.000 1.288 92 A HN 0.788 nan 8.150 nan 0.000 0.408 93 M N 0.187 119.504 119.600 -0.473 0.000 2.520 93 M HA 0.785 5.284 4.480 0.032 0.000 0.280 93 M C -1.724 174.458 176.300 -0.198 0.000 1.232 93 M CA -0.377 54.750 55.300 -0.288 0.000 0.892 93 M CB 2.168 34.645 32.600 -0.205 0.000 1.728 93 M HN 0.500 nan 8.290 nan 0.000 0.475 94 E N 3.268 123.423 120.200 -0.074 0.000 2.218 94 E HA 0.727 5.096 4.350 0.032 0.000 0.263 94 E C -1.011 175.550 176.600 -0.065 0.000 0.879 94 E CA -0.727 55.645 56.400 -0.046 0.000 0.762 94 E CB 2.758 32.506 29.700 0.081 0.000 1.166 94 E HN 0.726 nan 8.360 nan 0.000 0.415 95 I N -1.524 118.979 120.570 -0.112 0.000 3.516 95 I HA 0.683 4.872 4.170 0.032 0.000 0.302 95 I C -1.471 174.558 176.117 -0.147 0.000 1.143 95 I CA -1.212 60.016 61.300 -0.120 0.000 1.003 95 I CB 2.518 40.443 38.000 -0.124 0.000 1.347 95 I HN 0.224 nan 8.210 nan 0.000 0.486 96 D N 0.642 120.958 120.400 -0.140 0.000 2.763 96 D HA 0.523 5.182 4.640 0.032 0.000 0.235 96 D C -2.453 173.769 176.300 -0.130 0.000 1.334 96 D CA -0.698 53.213 54.000 -0.148 0.000 0.950 96 D CB 1.042 41.766 40.800 -0.127 0.000 1.433 96 D HN 0.500 nan 8.370 nan 0.000 0.580 129 I N 0.850 121.441 120.570 0.034 0.000 3.550 129 I HA 0.720 4.909 4.170 0.032 0.000 0.307 129 I C -1.667 174.473 176.117 0.039 0.000 1.178 129 I CA -1.705 59.617 61.300 0.036 0.000 1.001 129 I CB 1.348 39.380 38.000 0.052 0.000 1.360 129 I HN 0.326 nan 8.210 nan 0.000 0.477 130 P HA 0.200 nan 4.420 nan 0.000 0.194 130 P C 1.265 178.590 177.300 0.042 0.000 1.065 130 P CA 1.037 64.155 63.100 0.031 0.000 0.924 130 P CB 0.083 31.793 31.700 0.018 0.000 0.748 131 G N 1.361 110.188 108.800 0.046 0.000 2.517 131 G HA2 -0.290 3.689 3.960 0.032 0.000 0.222 131 G HA3 -0.290 3.689 3.960 0.032 0.000 0.222 131 G C 1.623 176.581 174.900 0.095 0.000 1.109 131 G CA 1.093 46.222 45.100 0.049 0.000 0.746 131 G HN 0.469 nan 8.290 nan 0.000 0.576 132 I N -0.221 120.449 120.570 0.167 0.000 2.076 132 I HA -0.200 3.989 4.170 0.032 0.000 0.237 132 I C 2.282 178.467 176.117 0.113 0.000 1.059 132 I CA 2.541 63.991 61.300 0.251 0.000 1.317 132 I CB -0.454 37.694 38.000 0.247 0.000 1.037 132 I HN 0.171 nan 8.210 nan 0.000 0.398 133 D N 1.285 121.730 120.400 0.075 0.000 2.154 133 D HA -0.329 4.330 4.640 0.032 0.000 0.190 133 D C 1.978 178.282 176.300 0.007 0.000 1.003 133 D CA 2.707 56.732 54.000 0.041 0.000 0.849 133 D CB -0.383 40.434 40.800 0.028 0.000 0.942 133 D HN 0.737 nan 8.370 nan 0.000 0.446 134 E N 0.740 120.937 120.200 -0.005 0.000 2.049 134 E HA -0.200 4.169 4.350 0.032 0.000 0.198 134 E C 2.331 178.886 176.600 -0.075 0.000 1.007 134 E CA 1.456 57.837 56.400 -0.030 0.000 0.809 134 E CB -0.486 29.197 29.700 -0.028 0.000 0.749 134 E HN 0.392 nan 8.360 nan 0.000 0.450 135 A N 1.213 123.938 122.820 -0.158 0.000 1.930 135 A HA -0.133 4.206 4.320 0.032 0.000 0.217 135 A C 2.184 179.660 177.584 -0.181 0.000 1.175 135 A CA 1.453 53.321 52.037 -0.281 0.000 0.627 135 A CB -0.420 18.241 19.000 -0.566 0.000 0.815 135 A HN 0.124 nan 8.150 nan 0.000 0.443 136 M N 1.074 120.591 119.600 -0.139 0.000 2.151 136 M HA -0.213 4.286 4.480 0.032 0.000 0.256 136 M C 2.280 178.583 176.300 0.005 0.000 1.072 136 M CA 2.245 57.525 55.300 -0.032 0.000 1.090 136 M CB -1.376 31.236 32.600 0.020 0.000 1.294 136 M HN 0.508 nan 8.290 nan 0.000 0.415 137 S N 0.326 116.025 115.700 -0.003 0.000 2.404 137 S HA -0.245 4.244 4.470 0.032 0.000 0.230 137 S C 1.774 176.399 174.600 0.042 0.000 1.046 137 S CA 1.778 59.981 58.200 0.005 0.000 1.135 137 S CB -1.352 61.835 63.200 -0.022 0.000 1.056 137 S HN 0.510 nan 8.310 nan 0.000 0.426 138 F N 3.226 123.057 119.950 -0.198 0.000 2.045 138 F HA -0.257 4.282 4.527 0.021 0.000 0.297 138 F C 2.636 178.343 175.800 -0.155 0.000 1.114 138 F CA 0.953 58.786 58.000 -0.278 0.000 1.207 138 F CB -1.429 37.193 39.000 -0.630 0.000 0.964 138 F HN 0.217 nan 8.300 nan 0.000 0.486 139 A N 0.228 123.170 122.820 0.204 0.000 1.896 139 A HA -0.295 4.044 4.320 0.032 0.000 0.220 139 A C 2.208 179.917 177.584 0.208 0.000 1.206 139 A CA 2.239 54.422 52.037 0.244 0.000 0.647 139 A CB -1.104 17.997 19.000 0.168 0.000 0.828 139 A HN 0.518 nan 8.150 nan 0.000 0.455 140 E N -0.404 119.881 120.200 0.142 0.000 2.118 140 E HA -0.130 4.239 4.350 0.032 0.000 0.195 140 E C 2.234 178.899 176.600 0.107 0.000 0.992 140 E CA 1.313 57.778 56.400 0.110 0.000 0.804 140 E CB -0.576 29.166 29.700 0.070 0.000 0.741 140 E HN 0.457 nan 8.360 nan 0.000 0.458 141 V N 1.795 121.769 119.914 0.100 0.000 2.233 141 V HA -0.288 3.851 4.120 0.032 0.000 0.247 141 V C 2.621 178.784 176.094 0.115 0.000 1.050 141 V CA 1.690 64.028 62.300 0.062 0.000 1.010 141 V CB -0.712 31.103 31.823 -0.014 0.000 0.637 141 V HN 0.219 nan 8.190 nan 0.000 0.444 142 L N -0.139 121.196 121.223 0.187 0.000 1.989 142 L HA -0.270 4.089 4.340 0.032 0.000 0.211 142 L C 2.641 179.653 176.870 0.237 0.000 1.071 142 L CA 2.330 57.274 54.840 0.173 0.000 0.749 142 L CB -0.747 41.366 42.059 0.090 0.000 0.890 142 L HN 0.360 nan 8.230 nan 0.000 0.431 143 K N 0.542 121.082 120.400 0.234 0.000 2.034 143 K HA -0.311 4.028 4.320 0.032 0.000 0.214 143 K C 2.117 178.825 176.600 0.181 0.000 1.051 143 K CA 2.097 58.519 56.287 0.226 0.000 0.931 143 K CB -0.358 32.246 32.500 0.174 0.000 0.715 143 K HN 0.141 nan 8.250 nan 0.000 0.446 144 Q N 0.268 120.149 119.800 0.136 0.000 2.045 144 Q HA -0.144 4.215 4.340 0.032 0.000 0.206 144 Q C 1.972 178.036 176.000 0.108 0.000 0.991 144 Q CA 2.289 58.151 55.803 0.099 0.000 0.851 144 Q CB -0.684 28.095 28.738 0.069 0.000 0.911 144 Q HN 0.236 nan 8.270 nan 0.000 0.418 145 V N 0.965 120.954 119.914 0.125 0.000 3.380 145 V HA -0.058 4.081 4.120 0.032 0.000 0.268 145 V C 1.178 177.396 176.094 0.207 0.000 1.168 145 V CA 1.465 63.845 62.300 0.134 0.000 1.156 145 V CB -0.537 31.345 31.823 0.098 0.000 0.785 145 V HN 0.482 nan 8.190 nan 0.000 0.487 146 N N -0.086 118.767 118.700 0.254 0.000 2.322 146 N HA -0.004 4.755 4.740 0.032 0.000 0.194 146 N C 1.196 176.816 175.510 0.183 0.000 1.126 146 N CA 0.819 54.057 53.050 0.314 0.000 0.845 146 N CB 0.220 38.952 38.487 0.408 0.000 0.976 146 N HN 0.535 nan 8.380 nan 0.000 0.475 147 S N -1.609 114.169 115.700 0.130 0.000 2.780 147 S HA 0.315 4.804 4.470 0.032 0.000 0.248 147 S C -0.033 174.583 174.600 0.028 0.000 1.036 147 S CA -0.572 57.671 58.200 0.072 0.000 1.061 147 S CB 0.333 63.574 63.200 0.068 0.000 1.037 147 S HN -0.091 nan 8.310 nan 0.000 0.584 148 L N 2.432 123.674 121.223 0.032 0.000 2.469 148 L HA 0.532 4.891 4.340 0.032 0.000 0.253 148 L C 1.935 178.725 176.870 -0.133 0.000 1.143 148 L CA 0.232 55.027 54.840 -0.074 0.000 0.804 148 L CB 0.617 42.663 42.059 -0.021 0.000 1.214 148 L HN 0.339 nan 8.230 nan 0.000 0.476 149 S N -0.072 115.442 115.700 -0.311 0.000 2.406 149 S HA -0.073 4.416 4.470 0.032 0.000 0.228 149 S C 0.621 175.112 174.600 -0.182 0.000 1.020 149 S CA 0.069 58.125 58.200 -0.240 0.000 0.965 149 S CB -0.728 62.312 63.200 -0.267 0.000 0.798 149 S HN 0.315 nan 8.310 nan 0.000 0.488 150 Y N 2.757 123.024 120.300 -0.055 0.000 3.083 150 Y HA -0.105 4.463 4.550 0.029 0.000 0.350 150 Y C 1.750 177.640 175.900 -0.015 0.000 1.266 150 Y CA 0.973 59.046 58.100 -0.044 0.000 1.594 150 Y CB 0.157 38.573 38.460 -0.073 0.000 1.179 150 Y HN 0.416 nan 8.280 nan 0.000 0.602 151 E N 1.004 121.288 120.200 0.141 0.000 2.076 151 E HA -0.062 4.307 4.350 0.032 0.000 0.190 151 E C -0.095 176.545 176.600 0.067 0.000 0.979 151 E CA 1.070 57.514 56.400 0.073 0.000 0.807 151 E CB 0.380 30.108 29.700 0.047 0.000 0.761 151 E HN 0.639 nan 8.360 nan 0.000 0.454 152 T N 0.324 114.919 114.554 0.068 0.000 2.912 152 T HA 0.488 4.857 4.350 0.032 0.000 0.299 152 T C -0.782 173.920 174.700 0.002 0.000 1.052 152 T CA -0.619 61.504 62.100 0.038 0.000 0.996 152 T CB 1.446 70.319 68.868 0.009 0.000 1.070 152 T HN 0.013 nan 8.240 nan 0.000 0.465 153 I N 2.770 123.344 120.570 0.007 0.000 2.465 153 I HA 0.494 4.683 4.170 0.032 0.000 0.291 153 I C -0.685 175.298 176.117 -0.223 0.000 1.014 153 I CA -1.032 60.151 61.300 -0.194 0.000 1.093 153 I CB 2.101 39.904 38.000 -0.328 0.000 1.267 153 I HN 0.242 nan 8.210 nan 0.000 0.431 154 V N 6.854 126.579 119.914 -0.314 0.000 2.357 154 V HA 0.379 4.518 4.120 0.032 0.000 0.284 154 V C -0.386 175.553 176.094 -0.257 0.000 1.018 154 V CA -0.438 61.755 62.300 -0.177 0.000 0.841 154 V CB 1.313 33.069 31.823 -0.113 0.000 0.991 154 V HN 0.378 nan 8.190 nan 0.000 0.437 155 F N 2.821 122.661 119.950 -0.183 0.000 2.394 155 F HA 0.479 5.023 4.527 0.028 0.000 0.340 155 F C 0.421 176.253 175.800 0.053 0.000 1.105 155 F CA -0.295 57.674 58.000 -0.052 0.000 1.124 155 F CB 1.249 40.303 39.000 0.090 0.000 1.145 155 F HN 0.383 nan 8.300 nan 0.000 0.505 156 D N 1.399 121.897 120.400 0.163 0.000 2.256 156 D HA 0.588 5.247 4.640 0.032 0.000 0.246 156 D C -0.625 175.747 176.300 0.121 0.000 1.042 156 D CA -0.039 54.036 54.000 0.125 0.000 0.841 156 D CB 1.567 42.393 40.800 0.042 0.000 1.223 156 D HN 0.654 nan 8.370 nan 0.000 0.470 157 T N -0.927 113.695 114.554 0.114 0.000 2.739 157 T HA 0.705 5.074 4.350 0.032 0.000 0.303 157 T C -0.385 174.324 174.700 0.015 0.000 1.389 157 T CA -0.878 61.256 62.100 0.057 0.000 1.001 157 T CB 0.418 69.348 68.868 0.104 0.000 1.436 157 T HN 0.396 nan 8.240 nan 0.000 0.500 158 A N 1.620 124.406 122.820 -0.056 0.000 2.561 158 A HA 0.525 4.864 4.320 0.032 0.000 0.234 158 A C -2.268 175.290 177.584 -0.043 0.000 1.055 158 A CA -0.635 51.304 52.037 -0.163 0.000 0.756 158 A CB -1.252 17.506 19.000 -0.404 0.000 0.986 158 A HN 0.700 nan 8.150 nan 0.000 0.505 159 P HA -0.025 nan 4.420 nan 0.000 0.264 159 P C 1.219 178.578 177.300 0.098 0.000 1.173 159 P CA 0.785 63.909 63.100 0.040 0.000 0.761 159 P CB 0.154 31.878 31.700 0.040 0.000 0.794 160 T N 2.264 116.856 114.554 0.064 0.000 2.731 160 T HA -0.340 4.029 4.350 0.032 0.000 0.259 160 T C 1.891 176.628 174.700 0.062 0.000 1.054 160 T CA 2.255 64.383 62.100 0.047 0.000 1.158 160 T CB -1.413 67.470 68.868 0.025 0.000 0.847 160 T HN 0.694 nan 8.240 nan 0.000 0.470 161 G N 1.276 110.128 108.800 0.086 0.000 2.649 161 G HA2 -0.366 3.613 3.960 0.032 0.000 0.220 161 G HA3 -0.366 3.613 3.960 0.032 0.000 0.220 161 G C 1.276 176.207 174.900 0.053 0.000 1.189 161 G CA 1.503 46.646 45.100 0.072 0.000 0.777 161 G HN 0.646 nan 8.290 nan 0.000 0.602 162 H N 0.240 119.307 119.070 -0.006 0.000 2.299 162 H HA -0.108 4.466 4.556 0.029 0.000 0.302 162 H C 3.122 178.438 175.328 -0.019 0.000 1.078 162 H CA 1.961 58.002 56.048 -0.011 0.000 1.323 162 H CB -0.552 29.205 29.762 -0.008 0.000 1.381 162 H HN 0.548 nan 8.280 nan 0.000 0.498 163 T N 0.731 115.356 114.554 0.118 0.000 2.699 163 T HA -0.179 4.190 4.350 0.032 0.000 0.268 163 T C 2.120 176.809 174.700 -0.019 0.000 1.036 163 T CA 1.357 63.479 62.100 0.037 0.000 1.147 163 T CB -0.622 68.272 68.868 0.044 0.000 0.862 163 T HN 0.068 nan 8.240 nan 0.000 0.446 164 L N 1.778 122.983 121.223 -0.030 0.000 2.012 164 L HA 0.022 4.381 4.340 0.032 0.000 0.210 164 L C 2.761 179.586 176.870 -0.075 0.000 1.073 164 L CA 1.664 56.461 54.840 -0.071 0.000 0.748 164 L CB -1.153 40.888 42.059 -0.031 0.000 0.891 164 L HN 0.273 nan 8.230 nan 0.000 0.431 165 R N -1.337 119.134 120.500 -0.048 0.000 2.119 165 R HA -0.259 4.100 4.340 0.032 0.000 0.246 165 R C 2.202 178.513 176.300 0.017 0.000 1.146 165 R CA 1.775 57.857 56.100 -0.030 0.000 0.962 165 R CB -0.991 29.259 30.300 -0.084 0.000 0.863 165 R HN 0.329 nan 8.270 nan 0.000 0.442 166 F N 1.978 121.775 119.950 -0.256 0.000 2.065 166 F HA -0.202 4.339 4.527 0.023 0.000 0.298 166 F C 2.161 177.741 175.800 -0.368 0.000 1.112 166 F CA 1.471 59.235 58.000 -0.393 0.000 1.212 166 F CB -0.662 38.002 39.000 -0.560 0.000 0.975 166 F HN -0.092 nan 8.300 nan 0.000 0.476 167 L N -0.667 120.302 121.223 -0.423 0.000 2.007 167 L HA -0.206 4.153 4.340 0.032 0.000 0.205 167 L C 2.328 178.850 176.870 -0.580 0.000 1.073 167 L CA 1.337 55.709 54.840 -0.780 0.000 0.744 167 L CB -1.616 39.697 42.059 -1.244 0.000 0.898 167 L HN 0.128 nan 8.230 nan 0.000 0.435 168 Q N 0.048 119.634 119.800 -0.357 0.000 2.242 168 Q HA -0.285 4.074 4.340 0.032 0.000 0.211 168 Q C 2.124 178.146 176.000 0.037 0.000 0.992 168 Q CA 2.407 58.223 55.803 0.021 0.000 0.889 168 Q CB -0.581 28.195 28.738 0.063 0.000 0.913 168 Q HN 0.566 nan 8.270 nan 0.000 0.422 169 F N 1.766 121.621 119.950 -0.158 0.000 2.060 169 F HA -0.088 4.454 4.527 0.024 0.000 0.295 169 F C -1.016 174.709 175.800 -0.125 0.000 1.120 169 F CA 1.010 58.943 58.000 -0.113 0.000 1.205 169 F CB -1.038 37.912 39.000 -0.083 0.000 0.986 169 F HN -0.013 nan 8.300 nan 0.000 0.470 170 P HA -0.239 nan 4.420 nan 0.000 0.205 170 P C 1.805 178.999 177.300 -0.177 0.000 1.181 170 P CA 3.225 66.312 63.100 -0.022 0.000 0.933 170 P CB -0.761 30.935 31.700 -0.006 0.000 0.775 171 T N -1.329 113.193 114.554 -0.054 0.000 2.602 171 T HA -0.272 4.097 4.350 0.032 0.000 0.264 171 T C 1.787 176.429 174.700 -0.097 0.000 1.085 171 T CA 2.903 64.985 62.100 -0.030 0.000 1.164 171 T CB -1.551 67.357 68.868 0.066 0.000 0.860 171 T HN -0.163 nan 8.240 nan 0.000 0.442 172 V N 2.728 122.577 119.914 -0.109 0.000 2.215 172 V HA -0.046 4.093 4.120 0.032 0.000 0.249 172 V C 2.247 178.170 176.094 -0.285 0.000 1.054 172 V CA 1.847 64.049 62.300 -0.163 0.000 1.012 172 V CB -1.218 30.511 31.823 -0.157 0.000 0.639 172 V HN 0.827 nan 8.190 nan 0.000 0.448 210 V N -0.881 119.041 119.914 0.013 0.000 3.134 210 V HA 0.249 4.388 4.120 0.032 0.000 0.222 210 V C 2.400 178.504 176.094 0.016 0.000 1.247 210 V CA 0.443 62.751 62.300 0.014 0.000 1.281 210 V CB -0.506 31.325 31.823 0.013 0.000 1.169 210 V HN 0.282 nan 8.190 nan 0.000 0.512 211 M N 2.297 121.906 119.600 0.015 0.000 2.287 211 M HA 0.047 4.546 4.480 0.032 0.000 0.266 211 M C 1.900 178.210 176.300 0.017 0.000 1.079 211 M CA 2.238 57.547 55.300 0.016 0.000 1.146 211 M CB -1.600 31.008 32.600 0.014 0.000 1.374 211 M HN 0.695 nan 8.290 nan 0.000 0.435 212 E N 1.420 121.629 120.200 0.015 0.000 2.479 212 E HA -0.269 4.100 4.350 0.032 0.000 0.209 212 E C 1.432 178.044 176.600 0.020 0.000 1.126 212 E CA 1.347 57.757 56.400 0.016 0.000 0.921 212 E CB -0.280 29.429 29.700 0.015 0.000 0.872 212 E HN 0.729 nan 8.360 nan 0.000 0.606 213 K N -0.181 120.232 120.400 0.022 0.000 2.308 213 K HA 0.125 4.464 4.320 0.032 0.000 0.197 213 K C 2.048 178.668 176.600 0.032 0.000 1.049 213 K CA 0.111 56.415 56.287 0.027 0.000 0.991 213 K CB 0.078 32.594 32.500 0.027 0.000 0.836 213 K HN 0.211 nan 8.250 nan 0.000 0.500 214 L N 1.213 122.453 121.223 0.030 0.000 2.187 214 L HA -0.235 4.124 4.340 0.032 0.000 0.213 214 L C 1.812 178.702 176.870 0.034 0.000 1.100 214 L CA 1.498 56.358 54.840 0.034 0.000 0.765 214 L CB -0.175 41.900 42.059 0.026 0.000 0.904 214 L HN 0.301 nan 8.230 nan 0.000 0.437 215 D N -0.625 119.793 120.400 0.029 0.000 2.097 215 D HA -0.170 4.489 4.640 0.032 0.000 0.195 215 D C 2.246 178.567 176.300 0.035 0.000 0.989 215 D CA 1.711 55.727 54.000 0.028 0.000 0.827 215 D CB 0.212 41.026 40.800 0.023 0.000 0.966 215 D HN 0.526 nan 8.370 nan 0.000 0.456 216 S N 0.334 116.057 115.700 0.038 0.000 2.356 216 S HA -0.157 4.332 4.470 0.032 0.000 0.223 216 S C 2.302 176.935 174.600 0.055 0.000 1.032 216 S CA 0.606 58.832 58.200 0.044 0.000 1.005 216 S CB -0.675 62.550 63.200 0.041 0.000 0.867 216 S HN 0.132 nan 8.310 nan 0.000 0.449 217 L N 1.553 122.811 121.223 0.059 0.000 1.970 217 L HA -0.065 4.294 4.340 0.032 0.000 0.212 217 L C 2.849 179.766 176.870 0.078 0.000 1.071 217 L CA 1.577 56.462 54.840 0.076 0.000 0.751 217 L CB -0.757 41.353 42.059 0.085 0.000 0.889 217 L HN 0.167 nan 8.230 nan 0.000 0.432 218 R N -0.190 120.349 120.500 0.066 0.000 2.206 218 R HA -0.233 4.126 4.340 0.032 0.000 0.240 218 R C 2.192 178.527 176.300 0.058 0.000 1.117 218 R CA 2.333 58.467 56.100 0.056 0.000 0.915 218 R CB -1.394 28.928 30.300 0.038 0.000 0.888 218 R HN 0.212 nan 8.270 nan 0.000 0.432 219 V N 0.255 120.200 119.914 0.053 0.000 2.278 219 V HA -0.343 3.796 4.120 0.032 0.000 0.251 219 V C 2.423 178.558 176.094 0.068 0.000 1.062 219 V CA 2.639 64.971 62.300 0.054 0.000 1.038 219 V CB -1.132 30.721 31.823 0.049 0.000 0.646 219 V HN 0.796 nan 8.190 nan 0.000 0.447 220 T N -1.585 113.016 114.554 0.079 0.000 2.788 220 T HA -0.156 4.213 4.350 0.032 0.000 0.268 220 T C 1.706 176.468 174.700 0.104 0.000 1.044 220 T CA 1.673 63.832 62.100 0.098 0.000 1.139 220 T CB -0.418 68.512 68.868 0.102 0.000 0.867 220 T HN 0.295 nan 8.240 nan 0.000 0.454 221 I N 2.474 123.099 120.570 0.091 0.000 2.286 221 I HA -0.023 4.166 4.170 0.032 0.000 0.245 221 I C 2.764 178.911 176.117 0.048 0.000 1.104 221 I CA 0.841 62.183 61.300 0.070 0.000 1.397 221 I CB -0.829 37.236 38.000 0.108 0.000 1.072 221 I HN 0.265 nan 8.210 nan 0.000 0.417 222 S N 0.305 116.037 115.700 0.054 0.000 2.481 222 S HA -0.087 4.402 4.470 0.032 0.000 0.231 222 S C 1.615 176.251 174.600 0.061 0.000 0.996 222 S CA 0.747 58.973 58.200 0.044 0.000 0.942 222 S CB -0.423 62.799 63.200 0.036 0.000 0.768 222 S HN 0.599 nan 8.310 nan 0.000 0.520 223 E N 1.044 121.293 120.200 0.082 0.000 2.079 223 E HA 0.077 4.446 4.350 0.032 0.000 0.191 223 E C 1.969 178.662 176.600 0.156 0.000 0.961 223 E CA 0.367 56.827 56.400 0.100 0.000 0.823 223 E CB -0.587 29.174 29.700 0.102 0.000 0.789 223 E HN 0.156 nan 8.360 nan 0.000 0.459 224 V N 2.533 122.565 119.914 0.197 0.000 2.231 224 V HA -0.377 3.762 4.120 0.032 0.000 0.250 224 V C 2.380 178.678 176.094 0.340 0.000 1.058 224 V CA 2.589 65.093 62.300 0.340 0.000 1.022 224 V CB -0.691 31.286 31.823 0.257 0.000 0.640 224 V HN 0.379 nan 8.190 nan 0.000 0.445 225 N N -0.509 118.266 118.700 0.125 0.000 2.272 225 N HA -0.151 4.608 4.740 0.032 0.000 0.185 225 N C 1.675 177.277 175.510 0.154 0.000 1.014 225 N CA 1.395 54.478 53.050 0.055 0.000 0.870 225 N CB -0.267 38.164 38.487 -0.094 0.000 0.975 225 N HN 0.511 nan 8.380 nan 0.000 0.433 226 A N 0.700 123.596 122.820 0.127 0.000 1.849 226 A HA -0.256 4.083 4.320 0.032 0.000 0.217 226 A C 2.090 179.749 177.584 0.125 0.000 1.202 226 A CA 1.642 53.740 52.037 0.102 0.000 0.629 226 A CB -1.065 17.975 19.000 0.067 0.000 0.834 226 A HN 0.516 nan 8.150 nan 0.000 0.447 227 Q N -1.974 117.897 119.800 0.118 0.000 2.368 227 Q HA -0.147 4.212 4.340 0.032 0.000 0.210 227 Q C 1.662 177.703 176.000 0.068 0.000 0.982 227 Q CA 1.079 56.858 55.803 -0.039 0.000 0.884 227 Q CB -0.213 28.312 28.738 -0.355 0.000 0.933 227 Q HN 0.778 nan 8.270 nan 0.000 0.460 228 F N 0.430 120.470 119.950 0.150 0.000 2.187 228 F HA -0.095 4.451 4.527 0.032 0.000 0.295 228 F C 2.094 177.979 175.800 0.142 0.000 1.091 228 F CA 0.955 59.082 58.000 0.212 0.000 1.308 228 F CB 0.252 39.351 39.000 0.165 0.000 1.030 228 F HN -0.097 nan 8.300 nan 0.000 0.487 229 K N -0.595 119.968 120.400 0.273 0.000 2.366 229 K HA -0.099 4.240 4.320 0.032 0.000 0.198 229 K C 0.150 176.812 176.600 0.103 0.000 1.044 229 K CA 0.380 56.774 56.287 0.178 0.000 0.973 229 K CB -0.235 32.348 32.500 0.138 0.000 0.767 229 K HN 0.047 nan 8.250 nan 0.000 0.475 230 D N 2.405 122.841 120.400 0.060 0.000 2.325 230 D HA -0.057 4.602 4.640 0.032 0.000 0.251 230 D C 0.659 176.958 176.300 -0.003 0.000 1.196 230 D CA 0.048 54.052 54.000 0.007 0.000 0.866 230 D CB 0.936 41.711 40.800 -0.041 0.000 1.101 230 D HN 0.235 nan 8.370 nan 0.000 0.476 231 E N 3.869 124.079 120.200 0.017 0.000 2.476 231 E HA -0.029 4.340 4.350 0.032 0.000 0.191 231 E C 0.544 177.146 176.600 0.003 0.000 1.064 231 E CA 0.051 56.468 56.400 0.029 0.000 0.866 231 E CB 0.187 29.917 29.700 0.051 0.000 0.952 231 E HN 0.410 nan 8.360 nan 0.000 0.492 232 R N 0.027 120.509 120.500 -0.030 0.000 2.254 232 R HA 0.218 4.577 4.340 0.032 0.000 0.195 232 R C 1.898 178.149 176.300 -0.082 0.000 0.957 232 R CA 0.318 56.393 56.100 -0.043 0.000 1.024 232 R CB 0.280 30.551 30.300 -0.049 0.000 0.952 232 R HN 0.227 nan 8.270 nan 0.000 0.484 233 L N -0.809 120.337 121.223 -0.129 0.000 2.537 233 L HA 0.230 4.589 4.340 0.032 0.000 0.224 233 L C 0.043 176.764 176.870 -0.249 0.000 1.065 233 L CA 0.416 55.114 54.840 -0.238 0.000 0.860 233 L CB 0.754 42.595 42.059 -0.364 0.000 1.086 233 L HN -0.094 nan 8.230 nan 0.000 0.482 234 T N 0.333 114.793 114.554 -0.156 0.000 2.991 234 T HA 0.510 4.879 4.350 0.032 0.000 0.303 234 T C -0.377 174.301 174.700 -0.037 0.000 1.015 234 T CA -0.477 61.538 62.100 -0.140 0.000 1.007 234 T CB 2.366 71.132 68.868 -0.170 0.000 1.034 234 T HN -0.015 nan 8.240 nan 0.000 0.446 235 T N 0.921 115.440 114.554 -0.058 0.000 2.888 235 T HA 0.813 5.182 4.350 0.032 0.000 0.288 235 T C -0.980 173.700 174.700 -0.033 0.000 1.063 235 T CA -0.840 61.290 62.100 0.051 0.000 1.010 235 T CB 1.160 70.029 68.868 0.001 0.000 1.214 235 T HN 0.360 nan 8.240 nan 0.000 0.533 236 F N 0.202 120.216 119.950 0.105 0.000 2.492 236 F HA 0.638 5.183 4.527 0.030 0.000 0.327 236 F C -0.202 175.626 175.800 0.047 0.000 1.079 236 F CA -1.010 57.066 58.000 0.128 0.000 0.967 236 F CB 1.908 40.986 39.000 0.129 0.000 1.169 236 F HN 0.221 nan 8.300 nan 0.000 0.472 237 V N 1.943 121.974 119.914 0.195 0.000 2.483 237 V HA 0.313 4.452 4.120 0.032 0.000 0.295 237 V C -0.593 175.575 176.094 0.124 0.000 1.035 237 V CA -0.836 61.529 62.300 0.108 0.000 0.896 237 V CB 1.503 33.367 31.823 0.068 0.000 0.986 237 V HN 0.815 nan 8.190 nan 0.000 0.447 238 C N 5.042 124.369 119.300 0.045 0.000 2.273 238 C HA 0.654 5.133 4.460 0.032 0.000 0.328 238 C C 0.353 175.346 174.990 0.006 0.000 1.275 238 C CA -0.688 58.336 59.018 0.010 0.000 1.704 238 C CB 0.619 28.301 27.740 -0.097 0.000 2.326 238 C HN 0.666 nan 8.230 nan 0.000 0.517 239 V N 3.262 123.193 119.914 0.028 0.000 2.716 239 V HA 0.780 4.919 4.120 0.032 0.000 0.304 239 V C 0.330 176.426 176.094 0.003 0.000 1.053 239 V CA -0.180 62.136 62.300 0.028 0.000 0.984 239 V CB 1.304 33.157 31.823 0.050 0.000 1.021 239 V HN 1.181 nan 8.190 nan 0.000 0.467 240 C N 3.558 122.860 119.300 0.004 0.000 3.176 240 C HA 0.751 5.230 4.460 0.032 0.000 0.343 240 C C -1.094 173.890 174.990 -0.009 0.000 1.332 240 C CA -1.053 57.955 59.018 -0.017 0.000 1.200 240 C CB 0.688 28.400 27.740 -0.047 0.000 1.440 240 C HN 1.137 nan 8.230 nan 0.000 0.458 241 I N -1.919 118.633 120.570 -0.029 0.000 3.074 241 I HA 0.851 5.040 4.170 0.032 0.000 0.310 241 I C -2.907 173.173 176.117 -0.062 0.000 1.153 241 I CA -2.454 58.834 61.300 -0.020 0.000 0.993 241 I CB 2.503 40.500 38.000 -0.005 0.000 1.237 241 I HN 0.517 nan 8.210 nan 0.000 0.443 242 P HA 0.310 nan 4.420 nan 0.000 0.277 242 P C -1.416 175.829 177.300 -0.091 0.000 1.354 242 P CA 0.480 63.541 63.100 -0.065 0.000 0.891 242 P CB -0.176 31.619 31.700 0.158 0.000 1.058 243 E N 2.187 122.161 120.200 -0.377 0.000 2.419 243 E HA 0.142 4.511 4.350 0.032 0.000 0.285 243 E C -0.499 175.983 176.600 -0.196 0.000 1.079 243 E CA -0.825 55.480 56.400 -0.159 0.000 0.864 243 E CB -0.505 29.214 29.700 0.031 0.000 1.216 243 E HN 0.012 nan 8.360 nan 0.000 0.428 244 F N 2.646 122.533 119.950 -0.105 0.000 2.021 244 F HA -0.224 4.323 4.527 0.032 0.000 0.297 244 F C 1.414 177.203 175.800 -0.019 0.000 1.152 244 F CA 2.505 60.486 58.000 -0.032 0.000 1.201 244 F CB -0.411 38.637 39.000 0.079 0.000 0.951 244 F HN 0.612 nan 8.300 nan 0.000 0.504 245 L N -0.552 120.645 121.223 -0.043 0.000 2.189 245 L HA -0.273 4.086 4.340 0.032 0.000 0.214 245 L C 2.710 179.483 176.870 -0.162 0.000 1.097 245 L CA 1.559 56.302 54.840 -0.162 0.000 0.764 245 L CB -0.921 41.149 42.059 0.019 0.000 0.900 245 L HN 0.361 nan 8.230 nan 0.000 0.436 246 S N 0.183 115.802 115.700 -0.135 0.000 2.362 246 S HA -0.056 4.433 4.470 0.032 0.000 0.221 246 S C 1.915 176.434 174.600 -0.134 0.000 1.032 246 S CA 0.710 58.847 58.200 -0.106 0.000 0.973 246 S CB -0.110 63.036 63.200 -0.090 0.000 0.849 246 S HN 0.372 nan 8.310 nan 0.000 0.465 247 L N -0.273 120.828 121.223 -0.203 0.000 2.275 247 L HA -0.008 4.351 4.340 0.032 0.000 0.215 247 L C 2.267 179.021 176.870 -0.193 0.000 1.119 247 L CA 1.266 55.989 54.840 -0.195 0.000 0.790 247 L CB -0.747 41.161 42.059 -0.252 0.000 0.919 247 L HN 0.393 nan 8.230 nan 0.000 0.443 248 Y N 0.736 120.812 120.300 -0.375 0.000 2.509 248 Y HA -0.135 4.433 4.550 0.031 0.000 0.293 248 Y C 2.534 178.309 175.900 -0.208 0.000 1.133 248 Y CA 1.056 58.940 58.100 -0.360 0.000 1.283 248 Y CB 0.222 38.310 38.460 -0.620 0.000 1.001 248 Y HN 0.208 nan 8.280 nan 0.000 0.555 249 E N -0.936 119.264 120.200 -0.000 0.000 2.024 249 E HA -0.123 4.246 4.350 0.032 0.000 0.190 249 E C 1.937 178.497 176.600 -0.066 0.000 0.974 249 E CA 1.327 57.725 56.400 -0.002 0.000 0.810 249 E CB -0.043 29.648 29.700 -0.015 0.000 0.775 249 E HN 0.302 nan 8.360 nan 0.000 0.453 250 T N 1.816 116.315 114.554 -0.091 0.000 2.718 250 T HA -0.252 4.117 4.350 0.032 0.000 0.266 250 T C 1.531 176.138 174.700 -0.154 0.000 1.033 250 T CA 1.660 63.684 62.100 -0.128 0.000 1.151 250 T CB -0.287 68.503 68.868 -0.131 0.000 0.853 250 T HN 0.238 nan 8.240 nan 0.000 0.466 251 E N 0.541 120.650 120.200 -0.150 0.000 2.001 251 E HA -0.107 4.262 4.350 0.032 0.000 0.193 251 E C 2.502 179.024 176.600 -0.131 0.000 0.994 251 E CA 0.790 57.101 56.400 -0.148 0.000 0.815 251 E CB -0.264 29.275 29.700 -0.269 0.000 0.770 251 E HN 0.366 nan 8.360 nan 0.000 0.453 252 R N 0.680 121.101 120.500 -0.131 0.000 2.136 252 R HA -0.223 4.136 4.340 0.032 0.000 0.242 252 R C 2.505 178.774 176.300 -0.052 0.000 1.131 252 R CA 1.982 58.048 56.100 -0.056 0.000 0.937 252 R CB -0.349 29.964 30.300 0.021 0.000 0.863 252 R HN 0.190 nan 8.270 nan 0.000 0.435 253 M N 0.320 119.880 119.600 -0.067 0.000 2.352 253 M HA -0.308 4.191 4.480 0.032 0.000 0.260 253 M C 2.301 178.531 176.300 -0.116 0.000 1.068 253 M CA 2.194 57.436 55.300 -0.097 0.000 1.082 253 M CB -0.427 32.106 32.600 -0.111 0.000 1.262 253 M HN 0.310 nan 8.290 nan 0.000 0.444 254 I N -0.122 120.362 120.570 -0.142 0.000 2.229 254 I HA -0.383 3.806 4.170 0.032 0.000 0.250 254 I C 2.478 178.567 176.117 -0.047 0.000 1.096 254 I CA 1.903 63.124 61.300 -0.132 0.000 1.358 254 I CB -0.518 37.344 38.000 -0.231 0.000 1.047 254 I HN 0.531 nan 8.210 nan 0.000 0.422 255 Q N 1.110 120.885 119.800 -0.042 0.000 2.046 255 Q HA -0.199 4.160 4.340 0.032 0.000 0.200 255 Q C 2.002 178.003 176.000 0.002 0.000 0.975 255 Q CA 1.640 57.438 55.803 -0.007 0.000 0.836 255 Q CB -0.118 28.611 28.738 -0.015 0.000 0.896 255 Q HN 0.428 nan 8.270 nan 0.000 0.428 256 E N 0.279 120.483 120.200 0.006 0.000 2.106 256 E HA -0.135 4.234 4.350 0.032 0.000 0.192 256 E C 2.127 178.794 176.600 0.111 0.000 0.984 256 E CA 0.834 57.276 56.400 0.071 0.000 0.806 256 E CB -0.201 29.561 29.700 0.104 0.000 0.750 256 E HN 0.420 nan 8.360 nan 0.000 0.458 257 L N 0.718 121.948 121.223 0.012 0.000 2.042 257 L HA -0.200 4.159 4.340 0.032 0.000 0.210 257 L C 2.590 179.507 176.870 0.079 0.000 1.076 257 L CA 1.177 56.019 54.840 0.004 0.000 0.749 257 L CB -0.617 41.384 42.059 -0.097 0.000 0.893 257 L HN 0.096 nan 8.230 nan 0.000 0.432 258 A N 0.537 123.392 122.820 0.057 0.000 1.851 258 A HA -0.265 4.074 4.320 0.032 0.000 0.216 258 A C 1.912 179.509 177.584 0.023 0.000 1.195 258 A CA 2.208 54.277 52.037 0.054 0.000 0.622 258 A CB -0.751 18.276 19.000 0.045 0.000 0.831 258 A HN 0.459 nan 8.150 nan 0.000 0.444 259 N N -1.292 117.393 118.700 -0.025 0.000 2.272 259 N HA -0.153 4.606 4.740 0.032 0.000 0.185 259 N C 0.887 176.257 175.510 -0.232 0.000 1.014 259 N CA 1.389 54.350 53.050 -0.149 0.000 0.870 259 N CB -0.515 37.824 38.487 -0.247 0.000 0.975 259 N HN 0.653 nan 8.380 nan 0.000 0.433 260 Y N -0.369 119.925 120.300 -0.009 0.000 2.468 260 Y HA 0.296 4.867 4.550 0.034 0.000 0.268 260 Y C 1.509 177.426 175.900 0.028 0.000 1.177 260 Y CA -0.042 58.055 58.100 -0.006 0.000 1.265 260 Y CB 0.017 38.461 38.460 -0.027 0.000 1.103 260 Y HN 0.084 nan 8.280 nan 0.000 0.522 261 G N 1.117 110.000 108.800 0.138 0.000 2.198 261 G HA2 -0.302 3.677 3.960 0.032 0.000 0.260 261 G HA3 -0.302 3.677 3.960 0.032 0.000 0.260 261 G C 0.009 175.004 174.900 0.159 0.000 1.025 261 G CA 0.221 45.392 45.100 0.118 0.000 0.769 261 G HN 0.347 nan 8.290 nan 0.000 0.507 262 I N 0.327 121.016 120.570 0.198 0.000 2.392 262 I HA 0.302 4.491 4.170 0.032 0.000 0.295 262 I C 0.404 176.655 176.117 0.224 0.000 0.985 262 I CA -0.893 60.557 61.300 0.250 0.000 1.221 262 I CB 1.444 39.654 38.000 0.350 0.000 1.366 262 I HN 0.178 nan 8.210 nan 0.000 0.467 263 D N 3.841 124.378 120.400 0.227 0.000 2.414 263 D HA 0.229 4.888 4.640 0.032 0.000 0.242 263 D C -0.551 175.918 176.300 0.283 0.000 1.129 263 D CA 0.693 54.820 54.000 0.212 0.000 0.885 263 D CB 0.876 41.782 40.800 0.176 0.000 1.198 263 D HN 0.521 nan 8.370 nan 0.000 0.437 264 T N 1.853 116.572 114.554 0.274 0.000 3.291 264 T HA 0.323 4.692 4.350 0.032 0.000 0.344 264 T C -1.045 173.985 174.700 0.551 0.000 1.293 264 T CA -0.632 61.667 62.100 0.333 0.000 1.108 264 T CB 0.366 69.434 68.868 0.333 0.000 1.231 264 T HN 0.689 nan 8.240 nan 0.000 0.474 265 H N 0.756 120.094 119.070 0.447 0.000 3.109 265 H HA 0.588 5.163 4.556 0.032 0.000 0.248 265 H C -0.693 174.995 175.328 0.599 0.000 1.177 265 H CA -0.523 55.704 56.048 0.298 0.000 0.977 265 H CB -0.700 28.981 29.762 -0.136 0.000 2.165 265 H HN 0.516 nan 8.280 nan 0.000 0.693 266 C N 0.832 120.367 119.300 0.392 0.000 2.712 266 C HA 0.727 5.206 4.460 0.032 0.000 0.308 266 C C -0.423 174.614 174.990 0.078 0.000 1.201 266 C CA -0.860 58.293 59.018 0.225 0.000 1.554 266 C CB 1.034 28.794 27.740 0.032 0.000 2.117 266 C HN 0.538 nan 8.230 nan 0.000 0.480 267 I N 1.805 122.415 120.570 0.066 0.000 2.500 267 I HA 0.309 4.498 4.170 0.032 0.000 0.286 267 I C -0.534 175.605 176.117 0.037 0.000 1.063 267 I CA -0.171 61.120 61.300 -0.015 0.000 1.062 267 I CB 1.795 39.742 38.000 -0.088 0.000 1.223 267 I HN 0.411 nan 8.210 nan 0.000 0.435 268 V N 7.385 127.319 119.914 0.033 0.000 2.299 268 V HA 0.199 4.338 4.120 0.032 0.000 0.255 268 V C 0.250 176.373 176.094 0.049 0.000 1.100 268 V CA -0.597 61.734 62.300 0.052 0.000 0.938 268 V CB 0.673 32.532 31.823 0.061 0.000 1.139 268 V HN 0.384 nan 8.190 nan 0.000 0.490 269 V N 4.939 124.886 119.914 0.055 0.000 2.508 269 V HA 0.259 4.398 4.120 0.032 0.000 0.281 269 V C 0.292 176.425 176.094 0.064 0.000 1.041 269 V CA 0.030 62.360 62.300 0.049 0.000 1.016 269 V CB 1.251 33.106 31.823 0.054 0.000 0.984 269 V HN 0.929 nan 8.190 nan 0.000 0.478 270 N N 3.083 121.818 118.700 0.058 0.000 2.265 270 N HA 0.415 5.174 4.740 0.032 0.000 0.300 270 N C -0.262 175.285 175.510 0.061 0.000 1.148 270 N CA -0.489 52.614 53.050 0.089 0.000 0.772 270 N CB 1.680 40.239 38.487 0.120 0.000 1.434 270 N HN 0.646 nan 8.380 nan 0.000 0.481 271 Q N 0.088 119.937 119.800 0.082 0.000 2.488 271 Q HA -0.145 4.214 4.340 0.032 0.000 0.260 271 Q C -0.651 175.330 176.000 -0.031 0.000 0.842 271 Q CA 0.279 56.108 55.803 0.043 0.000 1.161 271 Q CB -1.848 26.907 28.738 0.028 0.000 1.348 271 Q HN 0.569 nan 8.270 nan 0.000 0.639 272 L N 1.406 122.569 121.223 -0.101 0.000 2.506 272 L HA 0.124 4.483 4.340 0.032 0.000 0.281 272 L C 0.613 177.216 176.870 -0.445 0.000 1.228 272 L CA 0.485 55.119 54.840 -0.344 0.000 0.850 272 L CB 0.140 41.829 42.059 -0.616 0.000 1.110 272 L HN 0.234 nan 8.230 nan 0.000 0.496 273 L N 4.377 125.347 121.223 -0.422 0.000 2.294 273 L HA 0.452 4.811 4.340 0.032 0.000 0.283 273 L C -1.038 175.640 176.870 -0.320 0.000 1.015 273 L CA -0.360 54.337 54.840 -0.237 0.000 0.831 273 L CB 0.942 42.958 42.059 -0.072 0.000 1.217 273 L HN 0.380 nan 8.230 nan 0.000 0.420 274 F N 4.741 124.768 119.950 0.127 0.000 2.427 274 F HA 0.527 5.073 4.527 0.032 0.000 0.346 274 F C -1.901 173.956 175.800 0.096 0.000 1.120 274 F CA -2.678 55.388 58.000 0.110 0.000 1.033 274 F CB 0.501 39.581 39.000 0.133 0.000 1.126 274 F HN 0.383 nan 8.300 nan 0.000 0.462 275 P HA 0.072 nan 4.420 nan 0.000 0.271 275 P C -0.531 176.865 177.300 0.160 0.000 1.216 275 P CA -0.551 62.645 63.100 0.160 0.000 0.776 275 P CB 0.629 32.390 31.700 0.101 0.000 0.881 276 K N 4.015 124.496 120.400 0.134 0.000 2.524 276 K HA 0.063 4.402 4.320 0.032 0.000 0.279 276 K C -2.016 174.625 176.600 0.067 0.000 0.993 276 K CA -0.841 55.505 56.287 0.098 0.000 1.030 276 K CB -0.424 32.126 32.500 0.083 0.000 0.891 276 K HN 0.381 nan 8.250 nan 0.000 0.488 277 P HA -0.003 nan 4.420 nan 0.000 0.271 277 P C 0.646 177.962 177.300 0.026 0.000 1.216 277 P CA 0.332 63.450 63.100 0.029 0.000 0.776 277 P CB 0.717 32.421 31.700 0.006 0.000 0.881 278 G N 1.194 110.008 108.800 0.024 0.000 2.217 278 G HA2 -0.228 3.751 3.960 0.032 0.000 0.246 278 G HA3 -0.228 3.751 3.960 0.032 0.000 0.246 278 G C 0.362 175.276 174.900 0.024 0.000 0.990 278 G CA 0.005 45.117 45.100 0.020 0.000 0.627 278 G HN 0.613 nan 8.290 nan 0.000 0.522 279 S N 1.517 117.235 115.700 0.031 0.000 2.475 279 S HA 0.511 5.000 4.470 0.032 0.000 0.281 279 S C -0.235 174.383 174.600 0.031 0.000 1.198 279 S CA 0.184 58.403 58.200 0.032 0.000 1.063 279 S CB 1.280 64.504 63.200 0.041 0.000 0.972 279 S HN 0.672 nan 8.310 nan 0.000 0.486 280 D N 0.951 121.366 120.400 0.025 0.000 2.233 280 D HA 0.460 5.119 4.640 0.032 0.000 0.240 280 D C -0.728 175.585 176.300 0.023 0.000 1.074 280 D CA -0.656 53.357 54.000 0.023 0.000 0.838 280 D CB 1.101 41.911 40.800 0.018 0.000 1.124 280 D HN 0.369 nan 8.370 nan 0.000 0.475 281 C N 4.968 124.282 119.300 0.024 0.000 3.146 281 C HA 0.157 4.636 4.460 0.032 0.000 0.382 281 C C 1.186 176.189 174.990 0.022 0.000 1.060 281 C CA -0.356 58.676 59.018 0.023 0.000 1.304 281 C CB -0.540 27.217 27.740 0.029 0.000 1.699 281 C HN 0.839 nan 8.230 nan 0.000 0.532 282 E N 1.976 122.186 120.200 0.017 0.000 2.164 282 E HA -0.378 3.991 4.350 0.032 0.000 0.233 282 E C 1.480 178.090 176.600 0.016 0.000 1.073 282 E CA 2.183 58.592 56.400 0.014 0.000 0.941 282 E CB -0.201 29.506 29.700 0.011 0.000 0.820 282 E HN 0.881 nan 8.360 nan 0.000 0.486 283 Q N 0.169 119.979 119.800 0.016 0.000 2.045 283 Q HA -0.186 4.173 4.340 0.032 0.000 0.206 283 Q C 2.628 178.641 176.000 0.020 0.000 0.991 283 Q CA 2.017 57.830 55.803 0.017 0.000 0.851 283 Q CB -0.397 28.351 28.738 0.017 0.000 0.911 283 Q HN 0.431 nan 8.270 nan 0.000 0.418 284 C N 0.089 119.405 119.300 0.026 0.000 2.413 284 C HA -0.151 4.328 4.460 0.032 0.000 0.276 284 C C 2.834 177.843 174.990 0.030 0.000 1.248 284 C CA 1.166 60.204 59.018 0.033 0.000 1.742 284 C CB -1.216 26.552 27.740 0.046 0.000 2.017 284 C HN 0.587 nan 8.230 nan 0.000 0.481 285 T N 1.289 115.860 114.554 0.028 0.000 2.569 285 T HA -0.170 4.199 4.350 0.032 0.000 0.263 285 T C 2.208 176.917 174.700 0.015 0.000 1.074 285 T CA 2.046 64.160 62.100 0.024 0.000 1.176 285 T CB -0.723 68.157 68.868 0.020 0.000 0.863 285 T HN 0.635 nan 8.240 nan 0.000 0.410 286 A N 1.529 124.356 122.820 0.011 0.000 1.915 286 A HA -0.282 4.057 4.320 0.032 0.000 0.220 286 A C 2.343 179.928 177.584 0.001 0.000 1.198 286 A CA 2.325 54.364 52.037 0.003 0.000 0.647 286 A CB -0.683 18.320 19.000 0.004 0.000 0.825 286 A HN 0.457 nan 8.150 nan 0.000 0.456 287 R N -1.741 118.763 120.500 0.007 0.000 2.066 287 R HA -0.033 4.326 4.340 0.032 0.000 0.232 287 R C 2.590 178.890 176.300 -0.000 0.000 1.131 287 R CA 1.091 57.195 56.100 0.007 0.000 0.955 287 R CB -0.282 30.025 30.300 0.012 0.000 0.851 287 R HN 0.400 nan 8.270 nan 0.000 0.432 288 R N 0.844 121.346 120.500 0.002 0.000 2.105 288 R HA -0.158 4.201 4.340 0.032 0.000 0.239 288 R C 2.155 178.453 176.300 -0.003 0.000 1.135 288 R CA 1.452 57.551 56.100 -0.002 0.000 0.967 288 R CB -0.226 30.088 30.300 0.023 0.000 0.861 288 R HN 0.172 nan 8.270 nan 0.000 0.442 289 R N 0.606 121.103 120.500 -0.004 0.000 2.096 289 R HA -0.221 4.138 4.340 0.032 0.000 0.229 289 R C 2.513 178.787 176.300 -0.044 0.000 1.134 289 R CA 2.562 58.651 56.100 -0.018 0.000 0.917 289 R CB -0.434 29.855 30.300 -0.018 0.000 0.832 289 R HN 0.200 nan 8.270 nan 0.000 0.430 290 M N 0.674 120.244 119.600 -0.050 0.000 2.144 290 M HA -0.200 4.299 4.480 0.032 0.000 0.260 290 M C 1.779 178.007 176.300 -0.120 0.000 1.067 290 M CA 1.799 57.040 55.300 -0.099 0.000 1.095 290 M CB -0.439 32.128 32.600 -0.055 0.000 1.365 290 M HN 0.213 nan 8.290 nan 0.000 0.406 291 Q N 0.371 120.166 119.800 -0.008 0.000 1.994 291 Q HA -0.120 4.239 4.340 0.032 0.000 0.198 291 Q C 2.267 178.305 176.000 0.064 0.000 0.976 291 Q CA 1.331 57.187 55.803 0.089 0.000 0.828 291 Q CB -0.594 28.172 28.738 0.047 0.000 0.894 291 Q HN 0.536 nan 8.270 nan 0.000 0.432 292 K N 1.842 122.251 120.400 0.015 0.000 2.066 292 K HA -0.302 4.037 4.320 0.032 0.000 0.221 292 K C 2.027 178.637 176.600 0.017 0.000 1.056 292 K CA 2.118 58.417 56.287 0.021 0.000 0.950 292 K CB -0.445 32.060 32.500 0.009 0.000 0.726 292 K HN 0.182 nan 8.250 nan 0.000 0.456 293 K N -0.477 119.893 120.400 -0.050 0.000 2.032 293 K HA -0.260 4.079 4.320 0.032 0.000 0.218 293 K C 2.172 178.762 176.600 -0.016 0.000 1.054 293 K CA 2.240 58.473 56.287 -0.090 0.000 0.941 293 K CB -0.539 31.824 32.500 -0.229 0.000 0.720 293 K HN 0.095 nan 8.250 nan 0.000 0.449 294 Y N 1.389 121.707 120.300 0.030 0.000 2.053 294 Y HA -0.264 4.306 4.550 0.032 0.000 0.277 294 Y C 2.545 178.460 175.900 0.025 0.000 1.159 294 Y CA 1.463 59.583 58.100 0.033 0.000 1.125 294 Y CB -0.987 37.496 38.460 0.039 0.000 0.969 294 Y HN 0.126 nan 8.280 nan 0.000 0.492 295 L N -0.121 121.229 121.223 0.212 0.000 1.963 295 L HA -0.348 4.011 4.340 0.032 0.000 0.220 295 L C 2.120 179.049 176.870 0.097 0.000 1.076 295 L CA 2.150 57.067 54.840 0.129 0.000 0.772 295 L CB -0.633 41.486 42.059 0.100 0.000 0.892 295 L HN 0.240 nan 8.230 nan 0.000 0.435 296 D N -0.581 119.865 120.400 0.077 0.000 2.191 296 D HA -0.271 4.388 4.640 0.032 0.000 0.190 296 D C 2.211 178.537 176.300 0.044 0.000 1.007 296 D CA 1.496 55.529 54.000 0.054 0.000 0.865 296 D CB -0.287 40.535 40.800 0.037 0.000 0.929 296 D HN 0.520 nan 8.370 nan 0.000 0.447 297 Q N 0.019 119.851 119.800 0.053 0.000 1.948 297 Q HA -0.147 4.212 4.340 0.032 0.000 0.205 297 Q C 2.522 178.512 176.000 -0.017 0.000 0.992 297 Q CA 0.877 56.694 55.803 0.023 0.000 0.849 297 Q CB -0.318 28.460 28.738 0.067 0.000 0.918 297 Q HN 0.352 nan 8.270 nan 0.000 0.421 298 I N 1.609 122.194 120.570 0.025 0.000 2.121 298 I HA -0.319 3.870 4.170 0.032 0.000 0.243 298 I C 2.284 178.420 176.117 0.031 0.000 1.047 298 I CA 1.722 63.040 61.300 0.031 0.000 1.308 298 I CB -1.508 36.557 38.000 0.107 0.000 1.015 298 I HN 0.316 nan 8.210 nan 0.000 0.410 299 E N 0.646 120.884 120.200 0.063 0.000 2.049 299 E HA -0.236 4.133 4.350 0.032 0.000 0.198 299 E C 2.093 178.716 176.600 0.040 0.000 1.007 299 E CA 1.171 57.618 56.400 0.078 0.000 0.809 299 E CB -0.320 29.423 29.700 0.070 0.000 0.749 299 E HN 0.516 nan 8.360 nan 0.000 0.450 300 E N 0.784 120.983 120.200 -0.002 0.000 2.038 300 E HA -0.167 4.202 4.350 0.032 0.000 0.195 300 E C 2.453 179.015 176.600 -0.063 0.000 1.000 300 E CA 0.706 57.094 56.400 -0.020 0.000 0.803 300 E CB -0.347 29.337 29.700 -0.027 0.000 0.750 300 E HN 0.199 nan 8.360 nan 0.000 0.448 301 L N -0.461 120.648 121.223 -0.189 0.000 1.989 301 L HA -0.225 4.135 4.340 0.032 0.000 0.211 301 L C 1.975 178.712 176.870 -0.222 0.000 1.071 301 L CA 1.464 56.079 54.840 -0.374 0.000 0.749 301 L CB -0.227 41.294 42.059 -0.898 0.000 0.890 301 L HN 0.200 nan 8.230 nan 0.000 0.431 302 Y N -2.486 117.889 120.300 0.125 0.000 2.481 302 Y HA 0.065 4.635 4.550 0.033 0.000 0.247 302 Y C 1.662 177.695 175.900 0.222 0.000 1.151 302 Y CA -0.906 57.338 58.100 0.239 0.000 1.238 302 Y CB -0.469 38.135 38.460 0.241 0.000 1.179 302 Y HN 0.089 nan 8.280 nan 0.000 0.524 303 D N 1.204 121.749 120.400 0.242 0.000 2.154 303 D HA -0.221 4.438 4.640 0.032 0.000 0.190 303 D C 1.500 177.892 176.300 0.153 0.000 1.003 303 D CA 1.874 55.979 54.000 0.174 0.000 0.849 303 D CB 0.184 41.046 40.800 0.104 0.000 0.942 303 D HN 0.432 nan 8.370 nan 0.000 0.446 304 E N -0.680 119.597 120.200 0.128 0.000 2.482 304 E HA -0.080 4.289 4.350 0.032 0.000 0.196 304 E C 0.725 177.346 176.600 0.036 0.000 1.047 304 E CA 0.618 57.060 56.400 0.071 0.000 0.869 304 E CB 0.117 29.849 29.700 0.053 0.000 0.836 304 E HN 0.584 nan 8.360 nan 0.000 0.520 305 E N -0.900 119.334 120.200 0.057 0.000 2.712 305 E HA 0.161 4.530 4.350 0.032 0.000 0.221 305 E C -0.465 175.915 176.600 -0.367 0.000 0.943 305 E CA -0.214 56.095 56.400 -0.152 0.000 1.259 305 E CB 0.447 30.017 29.700 -0.217 0.000 1.167 305 E HN -0.066 nan 8.360 nan 0.000 0.569 306 F N 1.991 122.011 119.950 0.117 0.000 2.547 306 F HA 0.363 4.909 4.527 0.031 0.000 0.316 306 F C -0.302 175.579 175.800 0.135 0.000 1.121 306 F CA -1.369 56.710 58.000 0.132 0.000 0.911 306 F CB 1.370 40.415 39.000 0.075 0.000 1.179 306 F HN -0.212 nan 8.300 nan 0.000 0.443 307 N N 2.360 121.271 118.700 0.351 0.000 2.429 307 N HA 0.182 4.941 4.740 0.032 0.000 0.271 307 N C -0.747 174.908 175.510 0.242 0.000 1.272 307 N CA -0.012 53.191 53.050 0.253 0.000 0.921 307 N CB 0.632 39.267 38.487 0.247 0.000 1.128 307 N HN 0.230 nan 8.380 nan 0.000 0.481 308 V N 2.869 122.901 119.914 0.197 0.000 2.288 308 V HA 0.218 4.357 4.120 0.032 0.000 0.266 308 V C 0.445 176.615 176.094 0.128 0.000 1.048 308 V CA -0.806 61.591 62.300 0.162 0.000 0.842 308 V CB 0.700 32.626 31.823 0.172 0.000 1.064 308 V HN 0.279 nan 8.190 nan 0.000 0.472 309 V N 4.991 124.970 119.914 0.109 0.000 2.644 309 V HA 0.428 4.567 4.120 0.032 0.000 0.295 309 V C 0.160 176.314 176.094 0.100 0.000 1.053 309 V CA -0.605 61.751 62.300 0.094 0.000 0.987 309 V CB 1.850 33.715 31.823 0.071 0.000 1.006 309 V HN 0.808 nan 8.190 nan 0.000 0.472 310 K N 4.594 125.067 120.400 0.122 0.000 2.376 310 K HA 0.696 5.036 4.320 0.032 0.000 0.257 310 K C -1.038 175.673 176.600 0.185 0.000 0.939 310 K CA -0.448 55.942 56.287 0.171 0.000 0.809 310 K CB 1.587 34.231 32.500 0.240 0.000 1.121 310 K HN 0.472 nan 8.250 nan 0.000 0.425 311 M N 4.024 123.722 119.600 0.164 0.000 2.395 311 M HA 0.406 4.905 4.480 0.032 0.000 0.307 311 M C -2.624 173.802 176.300 0.210 0.000 1.091 311 M CA -2.627 52.729 55.300 0.093 0.000 0.919 311 M CB 1.616 34.200 32.600 -0.027 0.000 1.662 311 M HN 0.353 nan 8.290 nan 0.000 0.440 312 P HA 0.286 nan 4.420 nan 0.000 0.277 312 P C -0.850 176.575 177.300 0.209 0.000 1.240 312 P CA -0.629 62.682 63.100 0.353 0.000 0.798 312 P CB 1.075 32.760 31.700 -0.024 0.000 0.979 313 L N 3.179 124.496 121.223 0.156 0.000 2.260 313 L HA 0.311 4.670 4.340 0.032 0.000 0.289 313 L C -0.738 176.186 176.870 0.089 0.000 1.057 313 L CA -0.340 54.562 54.840 0.103 0.000 0.811 313 L CB -0.175 41.913 42.059 0.047 0.000 1.184 313 L HN 0.113 nan 8.230 nan 0.000 0.429 314 L N 4.755 126.017 121.223 0.066 0.000 2.421 314 L HA 0.339 4.698 4.340 0.032 0.000 0.263 314 L C 1.357 178.234 176.870 0.012 0.000 1.122 314 L CA 0.040 54.902 54.840 0.036 0.000 0.804 314 L CB 1.552 43.624 42.059 0.022 0.000 1.150 314 L HN 0.642 nan 8.230 nan 0.000 0.457 315 V N -1.790 118.133 119.914 0.015 0.000 2.255 315 V HA -0.103 4.036 4.120 0.032 0.000 0.247 315 V C 0.858 176.945 176.094 -0.012 0.000 1.051 315 V CA 1.179 63.483 62.300 0.008 0.000 1.018 315 V CB -0.811 31.020 31.823 0.013 0.000 0.641 315 V HN 0.705 nan 8.190 nan 0.000 0.445 316 E N 0.242 120.428 120.200 -0.023 0.000 2.250 316 E HA 0.396 4.765 4.350 0.032 0.000 0.269 316 E C -0.361 176.197 176.600 -0.069 0.000 1.018 316 E CA -0.578 55.799 56.400 -0.039 0.000 0.873 316 E CB 1.180 30.860 29.700 -0.034 0.000 1.134 316 E HN 0.532 nan 8.360 nan 0.000 0.403 317 E N 0.073 120.228 120.200 -0.075 0.000 2.418 317 E HA 0.034 4.403 4.350 0.032 0.000 0.261 317 E C -0.552 175.961 176.600 -0.146 0.000 1.070 317 E CA 0.065 56.400 56.400 -0.108 0.000 0.931 317 E CB 0.576 30.221 29.700 -0.092 0.000 0.954 317 E HN 0.062 nan 8.360 nan 0.000 0.439 318 V N 4.478 124.259 119.914 -0.223 0.000 2.276 318 V HA 0.213 4.352 4.120 0.032 0.000 0.249 318 V C 0.110 176.066 176.094 -0.230 0.000 1.160 318 V CA 0.183 62.316 62.300 -0.280 0.000 1.042 318 V CB -0.766 30.741 31.823 -0.527 0.000 1.224 318 V HN 0.508 nan 8.190 nan 0.000 0.496 319 R N 2.361 122.757 120.500 -0.173 0.000 2.867 319 R HA 0.834 5.193 4.340 0.032 0.000 0.268 319 R C 0.160 176.373 176.300 -0.146 0.000 1.014 319 R CA -0.482 55.518 56.100 -0.167 0.000 0.946 319 R CB 2.096 32.328 30.300 -0.114 0.000 1.208 319 R HN 0.809 nan 8.270 nan 0.000 0.477 320 G N 1.300 110.008 108.800 -0.154 0.000 2.777 320 G HA2 -0.232 3.747 3.960 0.032 0.000 0.686 320 G HA3 -0.232 3.747 3.960 0.032 0.000 0.686 320 G C 0.254 175.100 174.900 -0.090 0.000 1.177 320 G CA 0.061 45.114 45.100 -0.078 0.000 0.775 320 G HN 0.729 nan 8.290 nan 0.000 0.613 321 K N 0.646 121.086 120.400 0.067 0.000 2.032 321 K HA -0.149 4.190 4.320 0.032 0.000 0.209 321 K C 2.029 178.687 176.600 0.097 0.000 1.048 321 K CA 2.009 58.420 56.287 0.206 0.000 0.927 321 K CB -0.207 32.451 32.500 0.264 0.000 0.712 321 K HN 0.679 nan 8.250 nan 0.000 0.441 322 E N 0.618 120.843 120.200 0.042 0.000 2.023 322 E HA -0.227 4.142 4.350 0.032 0.000 0.196 322 E C 2.201 178.817 176.600 0.027 0.000 1.003 322 E CA 1.443 57.860 56.400 0.027 0.000 0.809 322 E CB 0.029 29.732 29.700 0.006 0.000 0.755 322 E HN 0.338 nan 8.360 nan 0.000 0.449 323 R N -0.023 120.474 120.500 -0.005 0.000 2.096 323 R HA -0.129 4.230 4.340 0.032 0.000 0.235 323 R C 2.625 178.930 176.300 0.008 0.000 1.127 323 R CA 1.177 57.271 56.100 -0.010 0.000 0.968 323 R CB -0.334 29.934 30.300 -0.053 0.000 0.861 323 R HN 0.279 nan 8.270 nan 0.000 0.440 324 L N 0.634 121.838 121.223 -0.031 0.000 2.093 324 L HA -0.140 4.219 4.340 0.032 0.000 0.208 324 L C 2.373 179.310 176.870 0.111 0.000 1.085 324 L CA 1.197 56.036 54.840 -0.002 0.000 0.755 324 L CB -0.423 41.545 42.059 -0.152 0.000 0.904 324 L HN 0.201 nan 8.230 nan 0.000 0.435 325 E N 0.642 120.919 120.200 0.128 0.000 2.021 325 E HA -0.264 4.105 4.350 0.032 0.000 0.200 325 E C 2.118 178.790 176.600 0.120 0.000 1.015 325 E CA 1.542 58.033 56.400 0.151 0.000 0.824 325 E CB -0.129 29.662 29.700 0.151 0.000 0.762 325 E HN 0.474 nan 8.360 nan 0.000 0.454 326 K N 0.346 120.807 120.400 0.102 0.000 1.988 326 K HA -0.228 4.111 4.320 0.032 0.000 0.221 326 K C 2.114 178.779 176.600 0.110 0.000 1.053 326 K CA 1.742 58.081 56.287 0.088 0.000 0.959 326 K CB -0.672 31.874 32.500 0.076 0.000 0.728 326 K HN 0.034 nan 8.250 nan 0.000 0.447 327 F N 2.509 122.446 119.950 -0.023 0.000 2.048 327 F HA -0.362 4.184 4.527 0.031 0.000 0.296 327 F C 2.753 178.547 175.800 -0.009 0.000 1.109 327 F CA 2.404 60.384 58.000 -0.034 0.000 1.214 327 F CB -0.839 38.136 39.000 -0.042 0.000 0.963 327 F HN 0.198 nan 8.300 nan 0.000 0.491 328 S N -0.375 115.409 115.700 0.140 0.000 2.420 328 S HA -0.249 4.240 4.470 0.032 0.000 0.237 328 S C 1.850 176.436 174.600 -0.024 0.000 1.023 328 S CA 1.332 59.562 58.200 0.049 0.000 0.991 328 S CB -0.686 62.573 63.200 0.098 0.000 0.792 328 S HN 0.520 nan 8.310 nan 0.000 0.488 329 E N 1.667 121.862 120.200 -0.009 0.000 2.065 329 E HA -0.154 4.215 4.350 0.032 0.000 0.201 329 E C 2.043 178.616 176.600 -0.045 0.000 1.016 329 E CA 1.596 57.990 56.400 -0.010 0.000 0.818 329 E CB -0.618 29.086 29.700 0.007 0.000 0.749 329 E HN 0.653 nan 8.360 nan 0.000 0.453 330 M N -0.074 119.458 119.600 -0.115 0.000 2.267 330 M HA -0.175 4.324 4.480 0.032 0.000 0.263 330 M C 2.181 178.417 176.300 -0.106 0.000 1.063 330 M CA 0.639 55.867 55.300 -0.120 0.000 1.090 330 M CB -0.171 32.279 32.600 -0.251 0.000 1.392 330 M HN 0.044 nan 8.290 nan 0.000 0.422 331 L N -0.057 121.083 121.223 -0.138 0.000 2.079 331 L HA -0.221 4.138 4.340 0.032 0.000 0.210 331 L C 1.999 178.859 176.870 -0.016 0.000 1.081 331 L CA 1.603 56.398 54.840 -0.074 0.000 0.752 331 L CB -0.356 41.674 42.059 -0.049 0.000 0.896 331 L HN 0.256 nan 8.230 nan 0.000 0.433 332 I N -1.556 119.009 120.570 -0.009 0.000 3.081 332 I HA 0.031 4.220 4.170 0.032 0.000 0.274 332 I C 0.409 176.537 176.117 0.019 0.000 1.178 332 I CA 0.650 61.958 61.300 0.014 0.000 1.460 332 I CB -0.335 37.675 38.000 0.017 0.000 1.137 332 I HN 0.104 nan 8.210 nan 0.000 0.443 333 K N 0.993 121.403 120.400 0.016 0.000 2.579 333 K HA 0.383 4.722 4.320 0.032 0.000 0.250 333 K C -2.542 174.080 176.600 0.036 0.000 0.952 333 K CA -1.640 54.661 56.287 0.024 0.000 0.857 333 K CB 1.519 34.032 32.500 0.022 0.000 1.123 333 K HN -0.225 nan 8.250 nan 0.000 0.433 334 P HA -0.166 nan 4.420 nan 0.000 0.259 334 P C -0.672 176.678 177.300 0.085 0.000 1.163 334 P CA 0.071 63.207 63.100 0.060 0.000 0.760 334 P CB 0.171 31.894 31.700 0.037 0.000 0.762 335 F N 5.992 125.897 119.950 -0.075 0.000 2.571 335 F HA 0.188 4.734 4.527 0.032 0.000 0.384 335 F C 0.309 176.018 175.800 -0.153 0.000 1.058 335 F CA -0.056 57.865 58.000 -0.132 0.000 1.200 335 F CB 0.189 39.094 39.000 -0.158 0.000 1.077 335 F HN 0.104 nan 8.300 nan 0.000 0.558 336 V N 5.818 125.451 119.914 -0.468 0.000 2.538 336 V HA 0.471 4.611 4.120 0.032 0.000 0.265 336 V C -2.714 173.049 176.094 -0.552 0.000 0.977 336 V CA -1.235 60.805 62.300 -0.433 0.000 0.852 336 V CB 0.357 32.067 31.823 -0.188 0.000 1.058 336 V HN 0.673 nan 8.190 nan 0.000 0.462 337 P HA 0.859 nan 4.420 nan 0.000 0.299 337 P C -2.656 174.436 177.300 -0.346 0.000 1.323 337 P CA -1.083 61.651 63.100 -0.610 0.000 0.896 337 P CB 1.521 32.698 31.700 -0.873 0.000 1.081 338 P HA 0.000 nan 4.420 nan 0.000 0.216 338 P CA 0.000 63.033 63.100 -0.111 0.000 0.800 338 P CB 0.000 31.651 31.700 -0.081 0.000 0.726