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 2ews_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVGIDAGGT LIKIVQEQDN QRTFKTELTK NIDQVVEWLN QQQIEKLCLT DATA SEQUENCE GGNAGVIAEN INIPAQIFVE FDAASQGLGI LLKEQGHDLA DYIFANVGTG DATA SEQUENCE TSLHYFDGQS QRRVGGIGTG GGMIQGLGYL LSQITDYKQL TDMAQHGDRN DATA SEQUENCE TIDLKVRHIX XXXXXXIPGD LTAANFGHVL HHLDADFTPS NKLAAVIGVV DATA SEQUENCE GEVVTTMAIT VAREFKTENI VYIGSSFHNN ALLRKVVEDY TVLRGCKPYY DATA SEQUENCE VENGAFSGAI GALYLEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 K N 1.122 121.520 120.400 -0.003 0.000 2.259 2 K HA 0.835 5.153 4.320 -0.004 0.000 0.252 2 K C -1.531 175.087 176.600 0.030 0.000 0.936 2 K CA -1.028 55.264 56.287 0.008 0.000 0.810 2 K CB 2.995 35.495 32.500 0.000 0.000 1.143 2 K HN 0.496 nan 8.250 nan 0.000 0.427 3 V N 1.256 121.202 119.914 0.054 0.000 2.531 3 V HA 0.512 4.630 4.120 -0.004 0.000 0.301 3 V C -0.016 176.139 176.094 0.101 0.000 1.034 3 V CA -0.927 61.431 62.300 0.097 0.000 0.865 3 V CB 1.820 33.731 31.823 0.147 0.000 0.995 3 V HN 0.942 nan 8.190 nan 0.000 0.424 4 G N 4.820 113.680 108.800 0.100 0.000 2.417 4 G HA2 0.790 4.748 3.960 -0.004 0.000 0.320 4 G HA3 0.790 4.748 3.960 -0.004 0.000 0.320 4 G C -1.016 173.965 174.900 0.134 0.000 1.204 4 G CA -0.441 44.722 45.100 0.105 0.000 0.923 4 G HN 0.591 nan 8.290 nan 0.000 0.466 5 I N 1.725 122.375 120.570 0.134 0.000 2.533 5 I HA 0.279 4.447 4.170 -0.004 0.000 0.290 5 I C -1.400 174.780 176.117 0.105 0.000 1.056 5 I CA -0.848 60.529 61.300 0.129 0.000 1.057 5 I CB 2.760 40.838 38.000 0.130 0.000 1.240 5 I HN 0.332 nan 8.210 nan 0.000 0.423 6 D N 5.860 126.309 120.400 0.083 0.000 2.460 6 D HA 0.455 5.092 4.640 -0.004 0.000 0.232 6 D C -0.512 175.803 176.300 0.024 0.000 1.079 6 D CA -0.275 53.754 54.000 0.049 0.000 0.864 6 D CB 1.664 42.478 40.800 0.024 0.000 1.048 6 D HN 0.593 nan 8.370 nan 0.000 0.523 7 A N 3.495 126.332 122.820 0.029 0.000 2.774 7 A HA 0.639 4.957 4.320 -0.004 0.000 0.326 7 A C 0.811 178.397 177.584 0.003 0.000 1.478 7 A CA -0.339 51.708 52.037 0.016 0.000 1.099 7 A CB 0.151 19.167 19.000 0.027 0.000 1.148 7 A HN 0.513 nan 8.150 nan 0.000 0.519 8 G N 0.541 109.333 108.800 -0.012 0.000 2.563 8 G HA2 0.413 4.371 3.960 -0.004 0.000 0.283 8 G HA3 0.413 4.371 3.960 -0.004 0.000 0.283 8 G C 1.052 175.942 174.900 -0.016 0.000 1.309 8 G CA 0.013 45.105 45.100 -0.013 0.000 1.022 8 G HN 0.827 nan 8.290 nan 0.000 0.501 9 G N -1.846 106.946 108.800 -0.014 0.000 2.534 9 G HA2 0.081 4.039 3.960 -0.004 0.000 0.217 9 G HA3 0.081 4.039 3.960 -0.004 0.000 0.217 9 G C 1.216 176.099 174.900 -0.028 0.000 1.128 9 G CA 1.700 46.790 45.100 -0.015 0.000 0.784 9 G HN 0.584 nan 8.290 nan 0.000 0.542 10 T N -0.496 114.032 114.554 -0.044 0.000 3.138 10 T HA 0.359 4.707 4.350 -0.004 0.000 0.245 10 T C 0.585 175.240 174.700 -0.075 0.000 0.982 10 T CA -0.050 62.013 62.100 -0.062 0.000 1.134 10 T CB 0.268 69.088 68.868 -0.080 0.000 1.032 10 T HN -0.038 nan 8.240 nan 0.000 0.442 11 L N 1.351 122.521 121.223 -0.089 0.000 2.333 11 L HA 0.631 4.968 4.340 -0.004 0.000 0.269 11 L C -1.135 175.690 176.870 -0.075 0.000 1.010 11 L CA -1.087 53.696 54.840 -0.096 0.000 0.818 11 L CB 2.369 44.343 42.059 -0.143 0.000 1.306 11 L HN 0.107 nan 8.230 nan 0.000 0.430 12 I N 2.184 122.721 120.570 -0.056 0.000 2.354 12 I HA 0.264 4.432 4.170 -0.004 0.000 0.286 12 I C -0.573 175.527 176.117 -0.028 0.000 1.007 12 I CA -0.677 60.605 61.300 -0.030 0.000 1.167 12 I CB 1.462 39.457 38.000 -0.008 0.000 1.320 12 I HN 0.400 nan 8.210 nan 0.000 0.458 13 K N 7.040 127.416 120.400 -0.040 0.000 2.211 13 K HA 0.644 4.962 4.320 -0.004 0.000 0.275 13 K C -0.821 175.890 176.600 0.184 0.000 1.024 13 K CA -0.081 56.199 56.287 -0.012 0.000 0.887 13 K CB 1.242 33.558 32.500 -0.307 0.000 1.084 13 K HN 0.446 nan 8.250 nan 0.000 0.463 14 I N 2.499 123.260 120.570 0.319 0.000 2.465 14 I HA 0.367 4.535 4.170 -0.004 0.000 0.291 14 I C -0.849 175.404 176.117 0.227 0.000 1.014 14 I CA -1.275 60.158 61.300 0.221 0.000 1.093 14 I CB 1.979 40.011 38.000 0.054 0.000 1.267 14 I HN 0.099 nan 8.210 nan 0.000 0.431 15 V N 5.848 125.848 119.914 0.143 0.000 2.407 15 V HA 0.335 4.453 4.120 -0.004 0.000 0.291 15 V C -0.323 175.750 176.094 -0.035 0.000 1.018 15 V CA -0.600 61.678 62.300 -0.036 0.000 0.842 15 V CB 1.452 33.251 31.823 -0.039 0.000 0.996 15 V HN 0.702 nan 8.190 nan 0.000 0.426 16 Q N 3.209 122.959 119.800 -0.083 0.000 2.257 16 Q HA 0.582 4.919 4.340 -0.004 0.000 0.255 16 Q C -0.572 175.375 176.000 -0.089 0.000 0.920 16 Q CA -0.316 55.482 55.803 -0.007 0.000 0.927 16 Q CB 2.533 31.309 28.738 0.064 0.000 1.229 16 Q HN 0.744 nan 8.270 nan 0.000 0.433 17 E N 2.398 122.568 120.200 -0.051 0.000 2.234 17 E HA 0.335 4.683 4.350 -0.004 0.000 0.266 17 E C -1.632 174.945 176.600 -0.039 0.000 0.877 17 E CA -0.393 55.966 56.400 -0.069 0.000 0.758 17 E CB 1.579 31.243 29.700 -0.061 0.000 1.170 17 E HN 0.505 nan 8.360 nan 0.000 0.415 18 Q N 3.763 123.537 119.800 -0.042 0.000 2.468 18 Q HA 0.132 4.470 4.340 -0.004 0.000 0.263 18 Q C -1.414 174.569 176.000 -0.028 0.000 0.979 18 Q CA -0.448 55.338 55.803 -0.028 0.000 0.932 18 Q CB 1.092 29.818 28.738 -0.020 0.000 1.462 18 Q HN 0.660 nan 8.270 nan 0.000 0.403 19 D N 3.046 123.432 120.400 -0.023 0.000 2.811 19 D HA -0.205 4.433 4.640 -0.004 0.000 0.231 19 D C -0.809 175.477 176.300 -0.022 0.000 1.157 19 D CA 1.401 55.389 54.000 -0.020 0.000 0.716 19 D CB -0.817 39.972 40.800 -0.017 0.000 1.077 19 D HN 0.849 nan 8.370 nan 0.000 0.428 20 N N 0.199 118.883 118.700 -0.026 0.000 2.708 20 N HA -0.226 4.511 4.740 -0.004 0.000 0.255 20 N C -0.603 174.886 175.510 -0.034 0.000 1.046 20 N CA 1.094 54.128 53.050 -0.026 0.000 0.715 20 N CB -0.813 37.664 38.487 -0.017 0.000 0.895 20 N HN 0.644 nan 8.380 nan 0.000 0.545 21 Q N 0.001 119.771 119.800 -0.050 0.000 2.331 21 Q HA 0.229 4.567 4.340 -0.004 0.000 0.249 21 Q C -0.517 175.416 176.000 -0.111 0.000 0.913 21 Q CA -0.673 55.091 55.803 -0.065 0.000 0.874 21 Q CB 2.110 30.819 28.738 -0.047 0.000 1.384 21 Q HN 0.435 nan 8.270 nan 0.000 0.427 22 R N 0.243 120.637 120.500 -0.177 0.000 2.460 22 R HA 0.729 5.066 4.340 -0.004 0.000 0.303 22 R C -0.935 175.092 176.300 -0.455 0.000 0.968 22 R CA -0.412 55.496 56.100 -0.321 0.000 0.889 22 R CB 1.595 31.643 30.300 -0.420 0.000 1.123 22 R HN 0.202 nan 8.270 nan 0.000 0.455 23 T N 3.696 117.993 114.554 -0.428 0.000 2.823 23 T HA 0.437 4.785 4.350 -0.004 0.000 0.279 23 T C -0.826 173.559 174.700 -0.525 0.000 0.998 23 T CA -0.356 61.528 62.100 -0.360 0.000 0.994 23 T CB 0.532 69.315 68.868 -0.141 0.000 0.960 23 T HN 0.363 nan 8.240 nan 0.000 0.448 24 F N 2.146 121.940 119.950 -0.261 0.000 2.422 24 F HA 0.620 5.145 4.527 -0.004 0.000 0.333 24 F C 0.806 176.481 175.800 -0.208 0.000 1.095 24 F CA -0.838 56.881 58.000 -0.467 0.000 1.038 24 F CB 1.363 39.762 39.000 -1.002 0.000 1.156 24 F HN 0.165 nan 8.300 nan 0.000 0.483 25 K N 1.245 121.742 120.400 0.163 0.000 2.523 25 K HA 0.556 4.873 4.320 -0.004 0.000 0.257 25 K C -1.380 175.397 176.600 0.296 0.000 0.932 25 K CA -0.876 55.498 56.287 0.144 0.000 0.812 25 K CB 2.657 35.118 32.500 -0.066 0.000 1.326 25 K HN 0.531 nan 8.250 nan 0.000 0.433 26 T N 1.766 116.439 114.554 0.198 0.000 2.861 26 T HA 0.387 4.734 4.350 -0.004 0.000 0.287 26 T C -1.052 173.664 174.700 0.027 0.000 1.003 26 T CA -0.767 61.415 62.100 0.137 0.000 0.977 26 T CB 1.541 70.508 68.868 0.166 0.000 0.996 26 T HN 0.338 nan 8.240 nan 0.000 0.448 27 E N 1.828 122.022 120.200 -0.010 0.000 2.393 27 E HA 0.465 4.812 4.350 -0.004 0.000 0.273 27 E C -0.624 175.956 176.600 -0.034 0.000 0.918 27 E CA -0.741 55.640 56.400 -0.033 0.000 0.773 27 E CB 2.255 31.921 29.700 -0.057 0.000 1.275 27 E HN 0.481 nan 8.360 nan 0.000 0.451 28 L N 1.049 122.253 121.223 -0.032 0.000 2.417 28 L HA 0.205 4.543 4.340 -0.004 0.000 0.268 28 L C 1.596 178.449 176.870 -0.028 0.000 1.158 28 L CA -0.170 54.648 54.840 -0.037 0.000 0.819 28 L CB 0.253 42.294 42.059 -0.030 0.000 1.112 28 L HN 0.540 nan 8.230 nan 0.000 0.458 29 T N -0.058 114.477 114.554 -0.031 0.000 2.962 29 T HA -0.109 4.238 4.350 -0.004 0.000 0.270 29 T C 1.626 176.318 174.700 -0.012 0.000 1.088 29 T CA 1.250 63.338 62.100 -0.020 0.000 1.127 29 T CB -0.129 68.725 68.868 -0.023 0.000 0.883 29 T HN 0.621 nan 8.240 nan 0.000 0.493 30 K N 1.246 121.637 120.400 -0.015 0.000 2.362 30 K HA 0.025 4.343 4.320 -0.004 0.000 0.200 30 K C 0.944 177.542 176.600 -0.003 0.000 1.046 30 K CA 0.889 57.170 56.287 -0.010 0.000 0.952 30 K CB -0.020 32.472 32.500 -0.013 0.000 0.753 30 K HN 0.138 nan 8.250 nan 0.000 0.466 31 N N 1.173 119.871 118.700 -0.002 0.000 2.321 31 N HA 0.105 4.843 4.740 -0.004 0.000 0.242 31 N C 0.919 176.437 175.510 0.013 0.000 1.141 31 N CA -0.049 53.004 53.050 0.005 0.000 0.864 31 N CB 0.393 38.880 38.487 0.001 0.000 1.100 31 N HN 0.232 nan 8.380 nan 0.000 0.510 32 I N 0.475 121.054 120.570 0.014 0.000 2.264 32 I HA -0.275 3.892 4.170 -0.004 0.000 0.248 32 I C 1.131 177.273 176.117 0.041 0.000 1.111 32 I CA 1.559 62.874 61.300 0.025 0.000 1.382 32 I CB 0.294 38.306 38.000 0.020 0.000 1.060 32 I HN -0.005 nan 8.210 nan 0.000 0.418 33 D N 0.148 120.569 120.400 0.035 0.000 2.218 33 D HA -0.268 4.370 4.640 -0.004 0.000 0.204 33 D C 1.948 178.285 176.300 0.061 0.000 0.976 33 D CA 1.207 55.233 54.000 0.043 0.000 0.853 33 D CB -0.171 40.648 40.800 0.032 0.000 0.939 33 D HN 0.598 nan 8.370 nan 0.000 0.481 34 Q N 0.632 120.467 119.800 0.059 0.000 2.172 34 Q HA -0.094 4.244 4.340 -0.004 0.000 0.200 34 Q C 2.033 178.109 176.000 0.127 0.000 0.964 34 Q CA 0.803 56.652 55.803 0.078 0.000 0.855 34 Q CB 0.277 29.043 28.738 0.047 0.000 0.918 34 Q HN 0.050 nan 8.270 nan 0.000 0.444 35 V N 0.026 120.005 119.914 0.108 0.000 2.427 35 V HA -0.197 3.921 4.120 -0.004 0.000 0.248 35 V C 2.259 178.498 176.094 0.241 0.000 1.051 35 V CA 1.204 63.605 62.300 0.168 0.000 1.048 35 V CB -0.224 31.659 31.823 0.099 0.000 0.666 35 V HN 0.242 nan 8.190 nan 0.000 0.456 36 V N -0.146 119.857 119.914 0.149 0.000 2.261 36 V HA -0.278 3.840 4.120 -0.004 0.000 0.246 36 V C 2.519 178.683 176.094 0.116 0.000 1.047 36 V CA 2.240 64.611 62.300 0.118 0.000 1.015 36 V CB -0.573 31.293 31.823 0.072 0.000 0.642 36 V HN 0.511 nan 8.190 nan 0.000 0.446 37 E N -0.911 119.360 120.200 0.118 0.000 2.085 37 E HA -0.273 4.075 4.350 -0.004 0.000 0.194 37 E C 1.767 178.439 176.600 0.121 0.000 0.994 37 E CA 1.784 58.243 56.400 0.097 0.000 0.801 37 E CB -0.368 29.388 29.700 0.094 0.000 0.743 37 E HN 0.708 nan 8.360 nan 0.000 0.453 38 W N 0.568 121.876 121.300 0.014 0.000 2.338 38 W HA -0.179 4.482 4.660 0.001 0.000 0.304 38 W C 1.561 178.088 176.519 0.013 0.000 1.212 38 W CA 1.504 58.858 57.345 0.014 0.000 1.264 38 W CB -0.328 29.143 29.460 0.019 0.000 1.142 38 W HN 0.069 nan 8.180 nan 0.000 0.512 39 L N 0.725 121.959 121.223 0.018 0.000 2.046 39 L HA -0.262 4.076 4.340 -0.004 0.000 0.208 39 L C 2.218 178.960 176.870 -0.213 0.000 1.077 39 L CA 1.470 56.198 54.840 -0.187 0.000 0.747 39 L CB -0.963 41.123 42.059 0.045 0.000 0.896 39 L HN -0.005 nan 8.230 nan 0.000 0.432 40 N N -0.004 118.634 118.700 -0.103 0.000 2.381 40 N HA -0.156 4.582 4.740 -0.004 0.000 0.182 40 N C 1.226 176.663 175.510 -0.121 0.000 1.025 40 N CA 0.922 53.919 53.050 -0.088 0.000 0.888 40 N CB -0.082 38.384 38.487 -0.036 0.000 0.965 40 N HN 0.510 nan 8.380 nan 0.000 0.438 41 Q N -0.227 119.473 119.800 -0.167 0.000 2.222 41 Q HA 0.163 4.501 4.340 -0.004 0.000 0.206 41 Q C -0.251 175.605 176.000 -0.241 0.000 0.877 41 Q CA 0.020 55.727 55.803 -0.159 0.000 0.958 41 Q CB 0.539 29.210 28.738 -0.113 0.000 1.075 41 Q HN 0.149 nan 8.270 nan 0.000 0.483 42 Q N 0.508 120.122 119.800 -0.310 0.000 2.394 42 Q HA 0.279 4.616 4.340 -0.004 0.000 0.273 42 Q C -1.508 174.359 176.000 -0.222 0.000 1.089 42 Q CA -0.547 55.047 55.803 -0.347 0.000 0.812 42 Q CB 1.780 30.137 28.738 -0.634 0.000 1.353 42 Q HN -0.096 nan 8.270 nan 0.000 0.438 43 Q N 2.145 121.844 119.800 -0.168 0.000 2.360 43 Q HA 0.542 4.879 4.340 -0.004 0.000 0.254 43 Q C -1.300 174.637 176.000 -0.105 0.000 0.975 43 Q CA 0.179 55.915 55.803 -0.112 0.000 0.912 43 Q CB 0.617 29.307 28.738 -0.080 0.000 1.212 43 Q HN 0.573 nan 8.270 nan 0.000 0.452 44 I N 2.595 123.110 120.570 -0.092 0.000 2.406 44 I HA 0.231 4.398 4.170 -0.004 0.000 0.290 44 I C 0.895 176.988 176.117 -0.040 0.000 0.999 44 I CA -0.579 60.680 61.300 -0.068 0.000 1.124 44 I CB 2.024 39.980 38.000 -0.072 0.000 1.289 44 I HN 0.624 nan 8.210 nan 0.000 0.441 45 E N 5.290 125.473 120.200 -0.029 0.000 2.015 45 E HA -0.021 4.327 4.350 -0.004 0.000 0.191 45 E C -0.065 176.530 176.600 -0.008 0.000 0.991 45 E CA 1.747 58.136 56.400 -0.019 0.000 0.802 45 E CB 0.422 30.112 29.700 -0.017 0.000 0.759 45 E HN 0.271 nan 8.360 nan 0.000 0.447 46 K N -0.047 120.354 120.400 0.001 0.000 2.468 46 K HA 0.359 4.676 4.320 -0.004 0.000 0.252 46 K C -1.493 175.128 176.600 0.036 0.000 0.932 46 K CA -0.932 55.367 56.287 0.019 0.000 0.794 46 K CB 1.933 34.449 32.500 0.026 0.000 1.241 46 K HN 0.161 nan 8.250 nan 0.000 0.428 47 L N 2.376 123.629 121.223 0.050 0.000 2.325 47 L HA 0.486 4.824 4.340 -0.004 0.000 0.281 47 L C -1.392 175.545 176.870 0.112 0.000 1.004 47 L CA -0.233 54.650 54.840 0.072 0.000 0.823 47 L CB 1.196 43.287 42.059 0.055 0.000 1.236 47 L HN 0.649 nan 8.230 nan 0.000 0.415 48 C N 5.805 125.193 119.300 0.147 0.000 2.345 48 C HA 0.729 5.187 4.460 -0.004 0.000 0.323 48 C C -0.169 174.950 174.990 0.214 0.000 1.276 48 C CA -0.927 58.237 59.018 0.244 0.000 1.543 48 C CB 0.715 28.604 27.740 0.247 0.000 2.211 48 C HN 0.753 nan 8.230 nan 0.000 0.493 49 L N 2.371 123.736 121.223 0.237 0.000 2.323 49 L HA 0.915 5.252 4.340 -0.004 0.000 0.265 49 L C 0.107 177.095 176.870 0.196 0.000 1.012 49 L CA -0.079 54.863 54.840 0.172 0.000 0.820 49 L CB 2.139 44.261 42.059 0.105 0.000 1.334 49 L HN 0.669 nan 8.230 nan 0.000 0.427 50 T N -0.231 114.403 114.554 0.132 0.000 2.739 50 T HA 0.735 5.083 4.350 -0.004 0.000 0.303 50 T C -0.870 173.865 174.700 0.058 0.000 1.389 50 T CA 0.277 62.442 62.100 0.108 0.000 1.001 50 T CB 1.714 70.659 68.868 0.128 0.000 1.436 50 T HN 1.298 nan 8.240 nan 0.000 0.500 51 G N -0.291 108.527 108.800 0.030 0.000 2.619 51 G HA2 0.254 4.212 3.960 -0.004 0.000 0.686 51 G HA3 0.254 4.212 3.960 -0.004 0.000 0.686 51 G C 0.799 175.699 174.900 -0.000 0.000 1.256 51 G CA 0.046 45.154 45.100 0.014 0.000 0.826 51 G HN 1.505 nan 8.290 nan 0.000 0.619 52 G N -0.561 108.236 108.800 -0.004 0.000 2.498 52 G HA2 -0.071 3.887 3.960 -0.004 0.000 0.219 52 G HA3 -0.071 3.887 3.960 -0.004 0.000 0.219 52 G C 1.044 175.942 174.900 -0.003 0.000 1.119 52 G CA 1.339 46.434 45.100 -0.009 0.000 0.766 52 G HN 0.683 nan 8.290 nan 0.000 0.552 53 N N 0.281 118.983 118.700 0.004 0.000 2.238 53 N HA 0.238 4.976 4.740 -0.004 0.000 0.222 53 N C 1.987 177.506 175.510 0.015 0.000 1.133 53 N CA 0.478 53.532 53.050 0.007 0.000 0.854 53 N CB 0.745 39.236 38.487 0.008 0.000 1.041 53 N HN 0.242 nan 8.380 nan 0.000 0.510 54 A N 0.633 123.463 122.820 0.017 0.000 1.908 54 A HA -0.054 4.264 4.320 -0.004 0.000 0.218 54 A C 2.257 179.851 177.584 0.017 0.000 1.181 54 A CA 1.981 54.033 52.037 0.026 0.000 0.627 54 A CB -0.950 18.067 19.000 0.028 0.000 0.818 54 A HN 0.311 nan 8.150 nan 0.000 0.445 55 G N -0.584 108.220 108.800 0.006 0.000 2.422 55 G HA2 -0.120 3.838 3.960 -0.004 0.000 0.218 55 G HA3 -0.120 3.838 3.960 -0.004 0.000 0.218 55 G C 1.486 176.389 174.900 0.006 0.000 1.146 55 G CA 1.226 46.327 45.100 0.001 0.000 0.769 55 G HN 0.337 nan 8.290 nan 0.000 0.547 56 V N 1.000 120.920 119.914 0.010 0.000 2.407 56 V HA -0.151 3.967 4.120 -0.004 0.000 0.248 56 V C 2.732 178.838 176.094 0.020 0.000 1.055 56 V CA 1.490 63.798 62.300 0.013 0.000 1.049 56 V CB -0.314 31.517 31.823 0.013 0.000 0.662 56 V HN 0.402 nan 8.190 nan 0.000 0.455 57 I N 0.096 120.683 120.570 0.028 0.000 2.286 57 I HA -0.141 4.027 4.170 -0.004 0.000 0.245 57 I C 2.653 178.789 176.117 0.033 0.000 1.104 57 I CA 1.201 62.525 61.300 0.040 0.000 1.397 57 I CB -0.527 37.507 38.000 0.056 0.000 1.072 57 I HN 0.272 nan 8.210 nan 0.000 0.417 58 A N 1.429 124.264 122.820 0.024 0.000 1.877 58 A HA -0.244 4.074 4.320 -0.004 0.000 0.216 58 A C 2.138 179.727 177.584 0.008 0.000 1.186 58 A CA 1.969 54.015 52.037 0.015 0.000 0.620 58 A CB -0.755 18.248 19.000 0.005 0.000 0.822 58 A HN 0.642 nan 8.150 nan 0.000 0.443 59 E N -0.981 119.223 120.200 0.006 0.000 2.516 59 E HA -0.045 4.302 4.350 -0.004 0.000 0.199 59 E C 0.473 177.076 176.600 0.006 0.000 1.069 59 E CA 0.821 57.222 56.400 0.003 0.000 0.876 59 E CB -0.156 29.544 29.700 0.001 0.000 0.843 59 E HN 0.520 nan 8.360 nan 0.000 0.530 60 N N 0.939 119.646 118.700 0.012 0.000 2.177 60 N HA 0.204 4.942 4.740 -0.004 0.000 0.218 60 N C 0.289 175.807 175.510 0.015 0.000 1.182 60 N CA -0.015 53.044 53.050 0.014 0.000 0.882 60 N CB 0.872 39.371 38.487 0.019 0.000 1.052 60 N HN 0.369 nan 8.380 nan 0.000 0.519 61 I N -1.707 118.870 120.570 0.012 0.000 3.205 61 I HA 0.443 4.611 4.170 -0.004 0.000 0.310 61 I C 0.249 176.365 176.117 -0.002 0.000 1.089 61 I CA -0.920 60.385 61.300 0.008 0.000 1.023 61 I CB 1.095 39.104 38.000 0.014 0.000 1.269 61 I HN -0.209 nan 8.210 nan 0.000 0.512 62 N N 1.435 120.129 118.700 -0.010 0.000 2.275 62 N HA 0.336 5.073 4.740 -0.004 0.000 0.236 62 N C -0.441 175.059 175.510 -0.018 0.000 1.154 62 N CA -0.438 52.603 53.050 -0.015 0.000 0.866 62 N CB 0.081 38.557 38.487 -0.019 0.000 1.093 62 N HN 0.747 nan 8.380 nan 0.000 0.515 63 I N -4.349 116.211 120.570 -0.015 0.000 2.969 63 I HA 0.709 4.877 4.170 -0.004 0.000 0.307 63 I C -2.580 173.532 176.117 -0.009 0.000 1.149 63 I CA -2.528 58.763 61.300 -0.015 0.000 1.008 63 I CB 2.131 40.119 38.000 -0.021 0.000 1.232 63 I HN -0.261 nan 8.210 nan 0.000 0.435 64 P HA 0.429 nan 4.420 nan 0.000 0.272 64 P C -0.994 176.304 177.300 -0.003 0.000 1.240 64 P CA -0.222 62.871 63.100 -0.010 0.000 0.791 64 P CB 1.279 32.970 31.700 -0.014 0.000 0.978 65 A N 1.082 123.897 122.820 -0.008 0.000 2.455 65 A HA 0.380 4.697 4.320 -0.004 0.000 0.300 65 A C -0.749 176.820 177.584 -0.026 0.000 1.040 65 A CA -0.677 51.363 52.037 0.005 0.000 0.697 65 A CB 1.320 20.331 19.000 0.017 0.000 1.265 65 A HN 0.538 nan 8.150 nan 0.000 0.407 66 Q N 1.577 121.372 119.800 -0.007 0.000 2.296 66 Q HA 0.507 4.844 4.340 -0.004 0.000 0.257 66 Q C -0.843 175.044 176.000 -0.189 0.000 0.942 66 Q CA 0.175 55.896 55.803 -0.136 0.000 0.939 66 Q CB 1.392 30.114 28.738 -0.027 0.000 1.198 66 Q HN 0.665 nan 8.270 nan 0.000 0.429 67 I N 2.888 123.242 120.570 -0.360 0.000 2.460 67 I HA 0.442 4.609 4.170 -0.004 0.000 0.298 67 I C -0.673 175.147 176.117 -0.495 0.000 0.989 67 I CA -0.621 60.543 61.300 -0.227 0.000 1.173 67 I CB 0.832 38.760 38.000 -0.119 0.000 1.338 67 I HN 0.437 nan 8.210 nan 0.000 0.456 68 F N 3.641 123.593 119.950 0.004 0.000 2.577 68 F HA 0.452 4.976 4.527 -0.005 0.000 0.318 68 F C -0.033 175.757 175.800 -0.016 0.000 1.065 68 F CA -1.035 56.968 58.000 0.004 0.000 0.929 68 F CB 1.496 40.509 39.000 0.022 0.000 1.237 68 F HN -0.044 nan 8.300 nan 0.000 0.468 69 V N 2.217 122.224 119.914 0.155 0.000 2.529 69 V HA -0.022 4.096 4.120 -0.004 0.000 0.292 69 V C 1.182 177.294 176.094 0.030 0.000 1.028 69 V CA 0.046 62.362 62.300 0.026 0.000 1.074 69 V CB 0.696 32.523 31.823 0.006 0.000 0.958 69 V HN 0.970 nan 8.190 nan 0.000 0.481 70 E N 4.141 124.297 120.200 -0.072 0.000 2.097 70 E HA -0.252 4.095 4.350 -0.004 0.000 0.196 70 E C 1.469 178.148 176.600 0.132 0.000 1.000 70 E CA 1.677 58.072 56.400 -0.008 0.000 0.804 70 E CB -0.255 29.422 29.700 -0.038 0.000 0.740 70 E HN 0.552 nan 8.360 nan 0.000 0.454 71 F N 2.248 122.242 119.950 0.072 0.000 2.134 71 F HA -0.105 4.421 4.527 -0.003 0.000 0.299 71 F C 2.039 177.862 175.800 0.039 0.000 1.097 71 F CA 1.050 59.070 58.000 0.033 0.000 1.264 71 F CB -0.815 38.244 39.000 0.099 0.000 1.001 71 F HN 0.041 nan 8.300 nan 0.000 0.479 72 D N -0.044 120.504 120.400 0.248 0.000 2.183 72 D HA -0.050 4.587 4.640 -0.004 0.000 0.203 72 D C 2.362 178.712 176.300 0.083 0.000 0.969 72 D CA 1.237 55.336 54.000 0.165 0.000 0.842 72 D CB -0.412 40.481 40.800 0.156 0.000 0.957 72 D HN 0.213 nan 8.370 nan 0.000 0.484 73 A N 1.338 124.201 122.820 0.072 0.000 1.873 73 A HA -0.029 4.288 4.320 -0.004 0.000 0.215 73 A C 2.350 179.910 177.584 -0.039 0.000 1.186 73 A CA 2.080 54.114 52.037 -0.004 0.000 0.616 73 A CB -0.708 18.305 19.000 0.022 0.000 0.823 73 A HN 0.221 nan 8.150 nan 0.000 0.442 74 A N -0.798 122.016 122.820 -0.010 0.000 1.883 74 A HA -0.152 4.166 4.320 -0.004 0.000 0.217 74 A C 2.500 179.918 177.584 -0.276 0.000 1.186 74 A CA 2.317 54.292 52.037 -0.104 0.000 0.624 74 A CB -1.140 17.844 19.000 -0.027 0.000 0.822 74 A HN 0.544 nan 8.150 nan 0.000 0.444 75 S N -1.199 114.381 115.700 -0.201 0.000 2.359 75 S HA -0.269 4.198 4.470 -0.004 0.000 0.224 75 S C 2.256 176.677 174.600 -0.299 0.000 1.035 75 S CA 2.044 60.071 58.200 -0.289 0.000 1.018 75 S CB -0.327 62.908 63.200 0.058 0.000 0.876 75 S HN 0.642 nan 8.310 nan 0.000 0.448 76 Q N 0.385 120.078 119.800 -0.179 0.000 2.046 76 Q HA 0.043 4.381 4.340 -0.004 0.000 0.200 76 Q C 2.116 177.945 176.000 -0.285 0.000 0.975 76 Q CA 1.938 57.611 55.803 -0.217 0.000 0.836 76 Q CB -1.097 27.557 28.738 -0.140 0.000 0.896 76 Q HN 0.564 nan 8.270 nan 0.000 0.428 77 G N 0.576 109.243 108.800 -0.221 0.000 2.418 77 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.217 77 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.217 77 G C 1.317 176.079 174.900 -0.229 0.000 1.158 77 G CA 0.938 45.927 45.100 -0.184 0.000 0.771 77 G HN 0.399 nan 8.290 nan 0.000 0.545 78 L N 1.637 122.667 121.223 -0.321 0.000 2.046 78 L HA 0.133 4.470 4.340 -0.004 0.000 0.208 78 L C 2.815 179.472 176.870 -0.356 0.000 1.077 78 L CA 2.350 56.959 54.840 -0.384 0.000 0.747 78 L CB -1.044 40.652 42.059 -0.605 0.000 0.896 78 L HN 0.169 nan 8.230 nan 0.000 0.432 79 G N -0.296 108.278 108.800 -0.377 0.000 2.440 79 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.218 79 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.218 79 G C 1.636 176.388 174.900 -0.246 0.000 1.154 79 G CA 1.237 46.144 45.100 -0.321 0.000 0.767 79 G HN 0.489 nan 8.290 nan 0.000 0.552 80 I N 0.203 120.613 120.570 -0.266 0.000 2.179 80 I HA -0.117 4.051 4.170 -0.004 0.000 0.242 80 I C 2.723 178.755 176.117 -0.142 0.000 1.088 80 I CA 0.700 61.868 61.300 -0.219 0.000 1.357 80 I CB -0.231 37.619 38.000 -0.249 0.000 1.051 80 I HN 0.123 nan 8.210 nan 0.000 0.409 81 L N 0.146 121.286 121.223 -0.137 0.000 2.083 81 L HA -0.218 4.119 4.340 -0.004 0.000 0.209 81 L C 2.560 179.373 176.870 -0.095 0.000 1.083 81 L CA 1.224 56.006 54.840 -0.098 0.000 0.752 81 L CB -0.464 41.533 42.059 -0.103 0.000 0.899 81 L HN 0.270 nan 8.230 nan 0.000 0.433 82 L N -0.275 120.867 121.223 -0.134 0.000 1.989 82 L HA -0.265 4.072 4.340 -0.004 0.000 0.211 82 L C 2.735 179.570 176.870 -0.058 0.000 1.071 82 L CA 1.577 56.368 54.840 -0.082 0.000 0.749 82 L CB -0.492 41.450 42.059 -0.196 0.000 0.890 82 L HN 0.217 nan 8.230 nan 0.000 0.431 83 K N -0.061 120.289 120.400 -0.083 0.000 2.063 83 K HA -0.203 4.115 4.320 -0.004 0.000 0.208 83 K C 1.883 178.438 176.600 -0.074 0.000 1.048 83 K CA 1.522 57.767 56.287 -0.070 0.000 0.928 83 K CB -0.212 32.250 32.500 -0.064 0.000 0.713 83 K HN 0.444 nan 8.250 nan 0.000 0.442 84 E N 0.769 120.928 120.200 -0.069 0.000 2.268 84 E HA -0.176 4.172 4.350 -0.004 0.000 0.195 84 E C 1.165 177.720 176.600 -0.074 0.000 0.995 84 E CA 0.806 57.172 56.400 -0.056 0.000 0.836 84 E CB 0.071 29.749 29.700 -0.036 0.000 0.763 84 E HN 0.364 nan 8.360 nan 0.000 0.491 85 Q N -0.706 119.032 119.800 -0.104 0.000 2.204 85 Q HA 0.168 4.505 4.340 -0.004 0.000 0.209 85 Q C 0.620 176.396 176.000 -0.373 0.000 0.861 85 Q CA 0.230 55.934 55.803 -0.164 0.000 0.971 85 Q CB 1.217 29.907 28.738 -0.080 0.000 1.095 85 Q HN 0.360 nan 8.270 nan 0.000 0.486 86 G N 0.849 109.484 108.800 -0.276 0.000 2.179 86 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.260 86 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.260 86 G C -0.160 174.558 174.900 -0.303 0.000 0.977 86 G CA -0.173 44.758 45.100 -0.282 0.000 0.641 86 G HN 0.446 nan 8.290 nan 0.000 0.533 87 H N 0.537 119.579 119.070 -0.048 0.000 2.562 87 H HA 0.515 5.068 4.556 -0.004 0.000 0.314 87 H C -0.733 174.532 175.328 -0.104 0.000 1.079 87 H CA -0.152 55.840 56.048 -0.092 0.000 1.349 87 H CB 1.706 31.345 29.762 -0.205 0.000 1.432 87 H HN 0.270 nan 8.280 nan 0.000 0.479 88 D N 4.721 125.145 120.400 0.040 0.000 2.434 88 D HA 0.226 4.864 4.640 -0.004 0.000 0.275 88 D C -0.710 175.614 176.300 0.040 0.000 1.172 88 D CA -0.442 53.576 54.000 0.030 0.000 0.916 88 D CB -0.112 40.706 40.800 0.031 0.000 1.041 88 D HN 0.342 nan 8.370 nan 0.000 0.501 89 L N 1.938 123.188 121.223 0.044 0.000 2.307 89 L HA 0.609 4.947 4.340 -0.004 0.000 0.282 89 L C 1.490 178.475 176.870 0.191 0.000 1.051 89 L CA -0.861 54.042 54.840 0.104 0.000 0.804 89 L CB 1.780 43.897 42.059 0.097 0.000 1.197 89 L HN 0.342 nan 8.230 nan 0.000 0.431 90 A N 1.848 124.756 122.820 0.147 0.000 2.016 90 A HA 0.027 4.344 4.320 -0.004 0.000 0.217 90 A C 0.209 177.840 177.584 0.080 0.000 1.162 90 A CA 1.204 53.304 52.037 0.104 0.000 0.662 90 A CB -0.383 18.662 19.000 0.074 0.000 0.812 90 A HN 0.898 nan 8.150 nan 0.000 0.450 91 D N -3.943 116.541 120.400 0.140 0.000 2.742 91 D HA 0.470 5.108 4.640 -0.004 0.000 0.262 91 D C -0.723 175.709 176.300 0.219 0.000 1.240 91 D CA -0.412 53.609 54.000 0.035 0.000 0.752 91 D CB 0.258 41.096 40.800 0.063 0.000 1.290 91 D HN 0.472 nan 8.370 nan 0.000 0.420 92 Y N -2.705 117.749 120.300 0.257 0.000 2.810 92 Y HA 0.558 5.105 4.550 -0.004 0.000 0.355 92 Y C -2.018 174.047 175.900 0.276 0.000 1.211 92 Y CA -1.512 56.724 58.100 0.226 0.000 1.112 92 Y CB 0.368 38.887 38.460 0.098 0.000 1.383 92 Y HN 0.425 nan 8.280 nan 0.000 0.458 93 I N 3.287 124.130 120.570 0.454 0.000 2.392 93 I HA 0.437 4.604 4.170 -0.004 0.000 0.295 93 I C -0.619 175.692 176.117 0.323 0.000 0.985 93 I CA -0.871 60.600 61.300 0.284 0.000 1.221 93 I CB 1.018 39.105 38.000 0.146 0.000 1.366 93 I HN 0.685 nan 8.210 nan 0.000 0.467 94 F N 3.929 123.984 119.950 0.175 0.000 2.529 94 F HA 0.862 5.386 4.527 -0.004 0.000 0.320 94 F C -0.489 175.349 175.800 0.063 0.000 1.118 94 F CA -1.227 56.808 58.000 0.058 0.000 0.915 94 F CB 1.311 40.363 39.000 0.086 0.000 1.161 94 F HN 0.416 nan 8.300 nan 0.000 0.445 95 A N 3.483 126.431 122.820 0.213 0.000 2.258 95 A HA 0.469 4.786 4.320 -0.004 0.000 0.316 95 A C -0.854 176.950 177.584 0.366 0.000 1.279 95 A CA -0.722 51.454 52.037 0.230 0.000 0.876 95 A CB 0.336 19.472 19.000 0.227 0.000 1.170 95 A HN 0.767 nan 8.150 nan 0.000 0.520 96 N N 3.003 121.914 118.700 0.352 0.000 2.558 96 N HA 0.233 4.970 4.740 -0.004 0.000 0.233 96 N C -0.808 174.832 175.510 0.216 0.000 1.038 96 N CA -0.206 53.027 53.050 0.305 0.000 0.934 96 N CB 0.797 39.469 38.487 0.309 0.000 1.175 96 N HN 0.246 nan 8.380 nan 0.000 0.512 97 V N 3.549 123.596 119.914 0.222 0.000 2.276 97 V HA 0.374 4.492 4.120 -0.004 0.000 0.249 97 V C 1.342 177.430 176.094 -0.011 0.000 1.160 97 V CA -0.242 62.104 62.300 0.076 0.000 1.042 97 V CB -0.102 31.692 31.823 -0.049 0.000 1.224 97 V HN 0.647 nan 8.190 nan 0.000 0.496 98 G N 2.770 111.575 108.800 0.008 0.000 3.271 98 G HA2 0.190 4.148 3.960 -0.004 0.000 0.174 98 G HA3 0.190 4.148 3.960 -0.004 0.000 0.174 98 G C 1.084 175.960 174.900 -0.040 0.000 1.385 98 G CA 0.590 45.672 45.100 -0.030 0.000 0.979 98 G HN 0.379 nan 8.290 nan 0.000 0.610 99 T N 0.273 114.811 114.554 -0.027 0.000 2.720 99 T HA 0.133 4.480 4.350 -0.004 0.000 0.268 99 T C 1.189 175.884 174.700 -0.009 0.000 1.037 99 T CA 1.524 63.609 62.100 -0.024 0.000 1.144 99 T CB -0.387 68.472 68.868 -0.015 0.000 0.864 99 T HN 0.649 nan 8.240 nan 0.000 0.444 100 G N -0.310 108.496 108.800 0.010 0.000 3.108 100 G HA2 0.570 4.528 3.960 -0.004 0.000 0.268 100 G HA3 0.570 4.528 3.960 -0.004 0.000 0.268 100 G C -1.270 173.648 174.900 0.030 0.000 1.361 100 G CA -0.522 44.589 45.100 0.017 0.000 1.047 100 G HN 0.118 nan 8.290 nan 0.000 0.540 101 T N 0.150 114.725 114.554 0.034 0.000 2.812 101 T HA 0.590 4.937 4.350 -0.004 0.000 0.282 101 T C -0.528 174.192 174.700 0.033 0.000 0.990 101 T CA -0.259 61.872 62.100 0.051 0.000 0.960 101 T CB 1.466 70.366 68.868 0.055 0.000 0.948 101 T HN 0.503 nan 8.240 nan 0.000 0.438 102 S N 3.092 118.821 115.700 0.048 0.000 2.472 102 S HA 0.751 5.218 4.470 -0.004 0.000 0.303 102 S C -0.853 173.671 174.600 -0.128 0.000 1.099 102 S CA -0.768 57.394 58.200 -0.064 0.000 1.077 102 S CB 0.270 63.492 63.200 0.038 0.000 1.031 102 S HN 0.535 nan 8.310 nan 0.000 0.487 103 L N 5.717 126.719 121.223 -0.369 0.000 2.322 103 L HA 0.616 4.953 4.340 -0.004 0.000 0.281 103 L C -0.325 176.087 176.870 -0.762 0.000 1.014 103 L CA -0.747 53.875 54.840 -0.362 0.000 0.815 103 L CB 1.450 43.393 42.059 -0.193 0.000 1.247 103 L HN 0.640 nan 8.230 nan 0.000 0.421 104 H N 2.064 120.748 119.070 -0.642 0.000 2.717 104 H HA 0.266 4.820 4.556 -0.004 0.000 0.366 104 H C -1.616 173.374 175.328 -0.563 0.000 1.132 104 H CA -0.610 54.953 56.048 -0.808 0.000 1.180 104 H CB 3.049 31.891 29.762 -1.532 0.000 1.678 104 H HN 0.438 nan 8.280 nan 0.000 0.537 105 Y N 2.946 122.979 120.300 -0.445 0.000 2.331 105 Y HA 0.292 4.840 4.550 -0.004 0.000 0.338 105 Y C -1.621 174.160 175.900 -0.198 0.000 0.976 105 Y CA -1.560 56.321 58.100 -0.366 0.000 1.137 105 Y CB 0.492 38.526 38.460 -0.710 0.000 1.172 105 Y HN 0.453 nan 8.280 nan 0.000 0.478 106 F N 7.748 127.216 119.950 -0.803 0.000 2.361 106 F HA 0.284 4.809 4.527 -0.004 0.000 0.364 106 F C 0.573 175.671 175.800 -1.170 0.000 1.117 106 F CA -1.112 56.374 58.000 -0.857 0.000 1.071 106 F CB 0.734 39.246 39.000 -0.814 0.000 1.188 106 F HN 0.647 nan 8.300 nan 0.000 0.464 107 D N 2.510 122.000 120.400 -1.516 0.000 2.349 107 D HA 0.171 4.809 4.640 -0.004 0.000 0.224 107 D C 1.589 177.419 176.300 -0.784 0.000 1.029 107 D CA 0.887 54.273 54.000 -1.023 0.000 0.879 107 D CB 0.160 40.592 40.800 -0.613 0.000 0.906 107 D HN 0.827 nan 8.370 nan 0.000 0.528 108 G N -0.460 107.527 108.800 -1.355 0.000 2.255 108 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.196 108 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.196 108 G C 0.960 175.452 174.900 -0.680 0.000 0.998 108 G CA 0.277 44.925 45.100 -0.753 0.000 0.656 108 G HN 0.429 nan 8.290 nan 0.000 0.490 109 Q N -0.745 118.504 119.800 -0.918 0.000 2.519 109 Q HA 0.350 4.687 4.340 -0.004 0.000 0.248 109 Q C 0.928 176.730 176.000 -0.330 0.000 0.804 109 Q CA 0.864 56.423 55.803 -0.407 0.000 0.979 109 Q CB 1.189 29.782 28.738 -0.242 0.000 1.282 109 Q HN 0.792 nan 8.270 nan 0.000 0.558 110 S N 0.400 115.788 115.700 -0.520 0.000 2.685 110 S HA 0.603 5.070 4.470 -0.004 0.000 0.282 110 S C -1.197 173.290 174.600 -0.189 0.000 1.159 110 S CA -0.929 57.166 58.200 -0.175 0.000 0.833 110 S CB 1.993 65.136 63.200 -0.095 0.000 1.151 110 S HN 0.120 nan 8.310 nan 0.000 0.485 111 Q N 0.005 119.851 119.800 0.076 0.000 2.351 111 Q HA 0.807 5.144 4.340 -0.004 0.000 0.273 111 Q C -0.850 175.168 176.000 0.029 0.000 1.077 111 Q CA -0.781 55.075 55.803 0.088 0.000 0.843 111 Q CB 1.323 30.246 28.738 0.308 0.000 1.367 111 Q HN 0.904 nan 8.270 nan 0.000 0.449 112 R N -0.061 120.421 120.500 -0.030 0.000 2.626 112 R HA 0.577 4.914 4.340 -0.004 0.000 0.274 112 R C -1.204 175.023 176.300 -0.121 0.000 1.031 112 R CA -0.982 55.101 56.100 -0.028 0.000 0.898 112 R CB 1.618 31.880 30.300 -0.063 0.000 1.222 112 R HN 0.773 nan 8.270 nan 0.000 0.455 113 R N 1.968 122.370 120.500 -0.163 0.000 2.316 113 R HA 0.170 4.507 4.340 -0.004 0.000 0.314 113 R C 0.541 176.624 176.300 -0.362 0.000 1.069 113 R CA -0.109 55.681 56.100 -0.518 0.000 0.959 113 R CB 1.048 31.008 30.300 -0.566 0.000 0.987 113 R HN 0.666 nan 8.270 nan 0.000 0.446 114 V N 0.962 120.623 119.914 -0.422 0.000 3.477 114 V HA 0.555 4.672 4.120 -0.004 0.000 0.297 114 V C 0.357 176.358 176.094 -0.155 0.000 1.433 114 V CA 0.362 62.519 62.300 -0.238 0.000 1.052 114 V CB 0.369 31.997 31.823 -0.325 0.000 0.895 114 V HN 0.809 nan 8.190 nan 0.000 0.438 115 G N -1.538 107.115 108.800 -0.244 0.000 2.355 115 G HA2 0.618 4.575 3.960 -0.004 0.000 0.296 115 G HA3 0.618 4.575 3.960 -0.004 0.000 0.296 115 G C -0.762 174.029 174.900 -0.182 0.000 1.507 115 G CA 0.080 45.088 45.100 -0.153 0.000 0.823 115 G HN 0.997 nan 8.290 nan 0.000 0.569 116 G N -1.158 107.586 108.800 -0.094 0.000 2.698 116 G HA2 0.817 4.775 3.960 -0.004 0.000 0.293 116 G HA3 0.817 4.775 3.960 -0.004 0.000 0.293 116 G C -1.751 173.136 174.900 -0.022 0.000 1.437 116 G CA -0.295 44.767 45.100 -0.064 0.000 0.852 116 G HN 1.431 nan 8.290 nan 0.000 0.499 117 I N -0.489 120.079 120.570 -0.004 0.000 2.908 117 I HA 0.534 4.701 4.170 -0.004 0.000 0.300 117 I C 0.980 177.103 176.117 0.010 0.000 1.385 117 I CA -0.819 60.484 61.300 0.005 0.000 1.004 117 I CB 2.072 40.078 38.000 0.010 0.000 1.309 117 I HN 0.737 nan 8.210 nan 0.000 0.449 118 G N 2.600 111.405 108.800 0.008 0.000 2.848 118 G HA2 0.011 3.969 3.960 -0.004 0.000 0.208 118 G HA3 0.011 3.969 3.960 -0.004 0.000 0.208 118 G C 0.415 175.317 174.900 0.003 0.000 1.152 118 G CA 0.768 45.872 45.100 0.006 0.000 0.789 118 G HN 0.663 nan 8.290 nan 0.000 0.531 119 T N -1.537 113.019 114.554 0.004 0.000 2.733 119 T HA 0.671 5.018 4.350 -0.004 0.000 0.294 119 T C 0.323 175.019 174.700 -0.007 0.000 0.956 119 T CA -0.064 62.035 62.100 -0.001 0.000 0.987 119 T CB 2.069 70.938 68.868 0.001 0.000 0.920 119 T HN 0.410 nan 8.240 nan 0.000 0.470 120 G N 1.674 110.462 108.800 -0.019 0.000 2.510 120 G HA2 0.530 4.488 3.960 -0.004 0.000 0.277 120 G HA3 0.530 4.488 3.960 -0.004 0.000 0.277 120 G C 0.728 175.599 174.900 -0.048 0.000 1.223 120 G CA -0.099 44.976 45.100 -0.041 0.000 0.887 120 G HN 0.772 nan 8.290 nan 0.000 0.485 121 G N -0.037 108.725 108.800 -0.063 0.000 2.442 121 G HA2 0.162 4.119 3.960 -0.004 0.000 0.219 121 G HA3 0.162 4.119 3.960 -0.004 0.000 0.219 121 G C 1.754 176.652 174.900 -0.004 0.000 1.141 121 G CA 1.914 46.989 45.100 -0.040 0.000 0.763 121 G HN 1.395 nan 8.290 nan 0.000 0.554 122 G N 0.502 109.294 108.800 -0.013 0.000 2.422 122 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.218 122 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.218 122 G C 1.744 176.651 174.900 0.012 0.000 1.146 122 G CA 1.061 46.160 45.100 -0.002 0.000 0.769 122 G HN 0.457 nan 8.290 nan 0.000 0.547 123 M N -0.068 119.536 119.600 0.007 0.000 2.156 123 M HA 0.110 4.587 4.480 -0.004 0.000 0.264 123 M C 2.413 178.727 176.300 0.024 0.000 1.067 123 M CA 1.188 56.494 55.300 0.011 0.000 1.131 123 M CB -0.179 32.423 32.600 0.002 0.000 1.368 123 M HN 0.209 nan 8.290 nan 0.000 0.416 124 I N 0.346 120.930 120.570 0.023 0.000 2.163 124 I HA -0.362 3.805 4.170 -0.004 0.000 0.243 124 I C 2.447 178.601 176.117 0.062 0.000 1.085 124 I CA 1.648 62.967 61.300 0.033 0.000 1.347 124 I CB -0.500 37.516 38.000 0.026 0.000 1.044 124 I HN 0.459 nan 8.210 nan 0.000 0.408 125 Q N 0.231 120.082 119.800 0.085 0.000 2.046 125 Q HA -0.107 4.230 4.340 -0.004 0.000 0.200 125 Q C 2.355 178.420 176.000 0.109 0.000 0.975 125 Q CA 1.571 57.442 55.803 0.113 0.000 0.836 125 Q CB -0.435 28.371 28.738 0.113 0.000 0.896 125 Q HN 0.636 nan 8.270 nan 0.000 0.428 126 G N 1.379 110.224 108.800 0.075 0.000 2.484 126 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.215 126 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.215 126 G C 1.369 176.334 174.900 0.110 0.000 1.219 126 G CA 0.655 45.804 45.100 0.081 0.000 0.791 126 G HN 0.237 nan 8.290 nan 0.000 0.550 127 L N 1.821 123.080 121.223 0.059 0.000 2.079 127 L HA 0.112 4.449 4.340 -0.004 0.000 0.210 127 L C 2.802 179.699 176.870 0.044 0.000 1.081 127 L CA 2.272 57.131 54.840 0.032 0.000 0.752 127 L CB -1.009 41.048 42.059 -0.002 0.000 0.896 127 L HN 0.205 nan 8.230 nan 0.000 0.433 128 G N -1.571 107.267 108.800 0.064 0.000 2.440 128 G HA2 -0.398 3.560 3.960 -0.004 0.000 0.218 128 G HA3 -0.398 3.560 3.960 -0.004 0.000 0.218 128 G C 1.592 176.528 174.900 0.059 0.000 1.154 128 G CA 1.055 46.188 45.100 0.055 0.000 0.767 128 G HN 0.557 nan 8.290 nan 0.000 0.552 129 Y N 1.132 121.434 120.300 0.004 0.000 2.200 129 Y HA 0.013 4.561 4.550 -0.003 0.000 0.290 129 Y C 2.546 178.445 175.900 -0.002 0.000 1.137 129 Y CA 1.258 59.360 58.100 0.004 0.000 1.163 129 Y CB -0.250 38.215 38.460 0.008 0.000 0.988 129 Y HN 0.100 nan 8.280 nan 0.000 0.518 130 L N -0.231 120.976 121.223 -0.026 0.000 2.127 130 L HA -0.230 4.107 4.340 -0.004 0.000 0.211 130 L C 2.050 178.820 176.870 -0.166 0.000 1.089 130 L CA 1.249 56.022 54.840 -0.111 0.000 0.757 130 L CB -0.462 41.599 42.059 0.004 0.000 0.899 130 L HN 0.328 nan 8.230 nan 0.000 0.434 131 L N -1.403 119.750 121.223 -0.116 0.000 2.529 131 L HA 0.018 4.356 4.340 -0.004 0.000 0.223 131 L C 1.874 178.689 176.870 -0.092 0.000 1.113 131 L CA 0.639 55.428 54.840 -0.085 0.000 0.861 131 L CB 0.056 42.096 42.059 -0.031 0.000 1.012 131 L HN 0.307 nan 8.230 nan 0.000 0.461 132 S N -3.254 112.358 115.700 -0.146 0.000 2.684 132 S HA 0.061 4.529 4.470 -0.004 0.000 0.268 132 S C 0.882 175.371 174.600 -0.185 0.000 1.075 132 S CA -0.148 57.981 58.200 -0.119 0.000 1.184 132 S CB 0.549 63.714 63.200 -0.058 0.000 1.129 132 S HN 0.163 nan 8.310 nan 0.000 0.630 133 Q N 0.346 119.904 119.800 -0.403 0.000 2.489 133 Q HA -0.117 4.220 4.340 -0.004 0.000 0.259 133 Q C -0.841 175.076 176.000 -0.139 0.000 0.934 133 Q CA 0.909 56.397 55.803 -0.524 0.000 1.131 133 Q CB -2.246 26.334 28.738 -0.265 0.000 1.472 133 Q HN 0.852 nan 8.270 nan 0.000 0.560 134 I N 0.433 120.989 120.570 -0.025 0.000 2.315 134 I HA 0.205 4.373 4.170 -0.004 0.000 0.291 134 I C 1.569 177.842 176.117 0.260 0.000 1.006 134 I CA 0.418 61.782 61.300 0.107 0.000 1.265 134 I CB 1.292 39.317 38.000 0.042 0.000 1.387 134 I HN 0.300 nan 8.210 nan 0.000 0.475 135 T N 0.038 114.733 114.554 0.235 0.000 3.034 135 T HA 0.001 4.348 4.350 -0.004 0.000 0.248 135 T C 0.711 175.483 174.700 0.120 0.000 1.040 135 T CA -0.076 62.130 62.100 0.178 0.000 1.107 135 T CB 0.095 69.024 68.868 0.102 0.000 0.932 135 T HN 0.524 nan 8.240 nan 0.000 0.474 136 D N 0.583 121.045 120.400 0.103 0.000 2.358 136 D HA -0.012 4.626 4.640 -0.004 0.000 0.258 136 D C 0.575 176.942 176.300 0.112 0.000 1.223 136 D CA -0.331 53.729 54.000 0.099 0.000 0.886 136 D CB 0.638 41.480 40.800 0.071 0.000 1.120 136 D HN 0.246 nan 8.370 nan 0.000 0.482 137 Y N 5.413 125.731 120.300 0.030 0.000 2.114 137 Y HA -0.259 4.289 4.550 -0.003 0.000 0.282 137 Y C 2.343 178.260 175.900 0.027 0.000 1.165 137 Y CA 2.177 60.294 58.100 0.028 0.000 1.148 137 Y CB 0.061 38.536 38.460 0.025 0.000 0.972 137 Y HN 0.475 nan 8.280 nan 0.000 0.504 138 K N -0.146 120.270 120.400 0.027 0.000 2.057 138 K HA -0.264 4.054 4.320 -0.004 0.000 0.207 138 K C 2.367 178.906 176.600 -0.101 0.000 1.049 138 K CA 1.726 57.978 56.287 -0.058 0.000 0.931 138 K CB -0.286 32.245 32.500 0.052 0.000 0.714 138 K HN 0.494 nan 8.250 nan 0.000 0.440 139 Q N 0.432 120.205 119.800 -0.044 0.000 2.050 139 Q HA -0.188 4.149 4.340 -0.004 0.000 0.202 139 Q C 2.199 178.158 176.000 -0.069 0.000 0.980 139 Q CA 1.426 57.209 55.803 -0.034 0.000 0.840 139 Q CB -0.072 28.668 28.738 0.003 0.000 0.898 139 Q HN 0.301 nan 8.270 nan 0.000 0.424 140 L N 0.365 121.531 121.223 -0.094 0.000 1.970 140 L HA -0.221 4.116 4.340 -0.004 0.000 0.212 140 L C 2.545 179.309 176.870 -0.176 0.000 1.071 140 L CA 2.640 57.414 54.840 -0.109 0.000 0.751 140 L CB -0.974 41.026 42.059 -0.098 0.000 0.889 140 L HN 0.434 nan 8.230 nan 0.000 0.432 141 T N -3.951 110.410 114.554 -0.321 0.000 2.746 141 T HA -0.179 4.168 4.350 -0.004 0.000 0.267 141 T C 1.682 176.257 174.700 -0.208 0.000 1.039 141 T CA 1.235 63.146 62.100 -0.315 0.000 1.142 141 T CB -0.769 67.796 68.868 -0.504 0.000 0.866 141 T HN 0.299 nan 8.240 nan 0.000 0.444 142 D N 1.007 121.305 120.400 -0.170 0.000 2.116 142 D HA -0.077 4.560 4.640 -0.004 0.000 0.193 142 D C 1.973 178.196 176.300 -0.129 0.000 0.998 142 D CA 1.280 55.206 54.000 -0.123 0.000 0.836 142 D CB -0.496 40.271 40.800 -0.056 0.000 0.951 142 D HN 0.336 nan 8.370 nan 0.000 0.449 143 M N 0.862 120.413 119.600 -0.083 0.000 2.108 143 M HA -0.090 4.388 4.480 -0.004 0.000 0.261 143 M C 1.880 178.134 176.300 -0.078 0.000 1.066 143 M CA 1.634 56.909 55.300 -0.042 0.000 1.107 143 M CB -0.399 32.186 32.600 -0.025 0.000 1.356 143 M HN -0.016 nan 8.290 nan 0.000 0.406 144 A N -0.410 122.344 122.820 -0.109 0.000 2.019 144 A HA -0.185 4.132 4.320 -0.004 0.000 0.219 144 A C 1.967 179.458 177.584 -0.156 0.000 1.164 144 A CA 1.515 53.488 52.037 -0.106 0.000 0.644 144 A CB -0.727 18.211 19.000 -0.103 0.000 0.805 144 A HN 0.649 nan 8.150 nan 0.000 0.449 145 Q N 0.024 119.661 119.800 -0.271 0.000 2.152 145 Q HA -0.189 4.149 4.340 -0.004 0.000 0.206 145 Q C 1.079 176.843 176.000 -0.394 0.000 0.985 145 Q CA 1.595 57.163 55.803 -0.392 0.000 0.863 145 Q CB -0.577 27.808 28.738 -0.589 0.000 0.904 145 Q HN 0.861 nan 8.270 nan 0.000 0.422 146 H N -0.776 118.279 119.070 -0.026 0.000 2.517 146 H HA 0.328 4.881 4.556 -0.004 0.000 0.282 146 H C 0.722 176.039 175.328 -0.019 0.000 1.023 146 H CA 0.371 56.407 56.048 -0.021 0.000 1.169 146 H CB -0.176 29.575 29.762 -0.018 0.000 1.454 146 H HN 0.086 nan 8.280 nan 0.000 0.556 147 G N 0.554 109.371 108.800 0.028 0.000 2.569 147 G HA2 0.103 4.060 3.960 -0.004 0.000 0.249 147 G HA3 0.103 4.060 3.960 -0.004 0.000 0.249 147 G C -0.493 174.414 174.900 0.010 0.000 1.216 147 G CA -0.235 44.877 45.100 0.019 0.000 0.845 147 G HN 0.146 nan 8.290 nan 0.000 0.568 148 D N -0.140 120.265 120.400 0.010 0.000 2.391 148 D HA 0.292 4.929 4.640 -0.004 0.000 0.245 148 D C 1.033 177.329 176.300 -0.007 0.000 1.069 148 D CA -0.645 53.356 54.000 0.002 0.000 0.831 148 D CB 1.509 42.310 40.800 0.002 0.000 1.204 148 D HN 0.327 nan 8.370 nan 0.000 0.503 149 R N 2.377 122.866 120.500 -0.018 0.000 2.300 149 R HA 0.160 4.498 4.340 -0.004 0.000 0.199 149 R C 1.483 177.783 176.300 -0.001 0.000 0.920 149 R CA -0.185 55.892 56.100 -0.039 0.000 1.046 149 R CB 0.304 30.558 30.300 -0.077 0.000 0.984 149 R HN 0.389 nan 8.270 nan 0.000 0.493 150 N N 0.822 119.539 118.700 0.028 0.000 2.192 150 N HA -0.143 4.594 4.740 -0.004 0.000 0.188 150 N C 1.474 176.983 175.510 -0.002 0.000 1.013 150 N CA 2.113 55.216 53.050 0.088 0.000 0.863 150 N CB -0.031 38.508 38.487 0.088 0.000 0.990 150 N HN 0.332 nan 8.380 nan 0.000 0.430 151 T N -2.353 112.103 114.554 -0.163 0.000 3.100 151 T HA 0.237 4.584 4.350 -0.004 0.000 0.253 151 T C 1.835 176.453 174.700 -0.138 0.000 1.118 151 T CA 0.105 61.882 62.100 -0.537 0.000 1.058 151 T CB 0.091 68.694 68.868 -0.441 0.000 0.953 151 T HN 0.107 nan 8.240 nan 0.000 0.515 152 I N 0.064 120.659 120.570 0.042 0.000 3.300 152 I HA 0.242 4.410 4.170 -0.004 0.000 0.279 152 I C -0.003 176.136 176.117 0.036 0.000 1.172 152 I CA -0.104 61.236 61.300 0.067 0.000 1.431 152 I CB 0.259 38.229 38.000 -0.051 0.000 1.240 152 I HN 0.093 nan 8.210 nan 0.000 0.453 153 D N 2.134 122.534 120.400 -0.000 0.000 2.210 153 D HA 0.359 4.997 4.640 -0.004 0.000 0.249 153 D C -0.705 175.621 176.300 0.043 0.000 1.062 153 D CA -0.237 53.748 54.000 -0.025 0.000 0.891 153 D CB 2.496 43.237 40.800 -0.097 0.000 1.186 153 D HN -0.169 nan 8.370 nan 0.000 0.432 154 L N 2.459 123.669 121.223 -0.020 0.000 2.257 154 L HA 0.292 4.629 4.340 -0.004 0.000 0.290 154 L C -0.216 176.634 176.870 -0.033 0.000 1.044 154 L CA -0.040 54.736 54.840 -0.107 0.000 0.810 154 L CB 0.248 42.283 42.059 -0.039 0.000 1.193 154 L HN 0.176 nan 8.230 nan 0.000 0.425 155 K N 3.300 123.632 120.400 -0.113 0.000 2.211 155 K HA 0.409 4.726 4.320 -0.004 0.000 0.237 155 K C 0.781 177.259 176.600 -0.203 0.000 1.002 155 K CA -0.982 55.151 56.287 -0.257 0.000 0.885 155 K CB 1.722 33.940 32.500 -0.471 0.000 1.136 155 K HN 0.337 nan 8.250 nan 0.000 0.448 156 V N 1.343 121.174 119.914 -0.138 0.000 2.407 156 V HA -0.212 3.906 4.120 -0.004 0.000 0.248 156 V C 2.218 178.252 176.094 -0.100 0.000 1.055 156 V CA 1.696 63.948 62.300 -0.081 0.000 1.049 156 V CB -0.588 31.199 31.823 -0.060 0.000 0.662 156 V HN 0.655 nan 8.190 nan 0.000 0.455 157 R N -0.860 119.529 120.500 -0.185 0.000 2.154 157 R HA -0.207 4.131 4.340 -0.004 0.000 0.248 157 R C 2.149 178.409 176.300 -0.066 0.000 1.155 157 R CA 2.068 58.072 56.100 -0.160 0.000 0.979 157 R CB -0.352 29.805 30.300 -0.238 0.000 0.869 157 R HN 0.722 nan 8.270 nan 0.000 0.452 158 H N -0.829 118.239 119.070 -0.003 0.000 2.384 158 H HA 0.085 4.639 4.556 -0.004 0.000 0.300 158 H C 0.913 176.252 175.328 0.018 0.000 1.057 158 H CA 0.116 56.175 56.048 0.020 0.000 1.370 158 H CB 0.204 29.946 29.762 -0.033 0.000 1.417 158 H HN 0.044 nan 8.280 nan 0.000 0.527 168 P HA 0.472 nan 4.420 nan 0.000 0.268 168 P C 1.483 178.740 177.300 -0.072 0.000 1.205 168 P CA 0.697 63.755 63.100 -0.071 0.000 0.771 168 P CB 1.175 32.820 31.700 -0.091 0.000 0.858 169 G N 1.410 110.172 108.800 -0.062 0.000 2.535 169 G HA2 -0.189 3.768 3.960 -0.004 0.000 0.218 169 G HA3 -0.189 3.768 3.960 -0.004 0.000 0.218 169 G C 0.698 175.544 174.900 -0.090 0.000 1.122 169 G CA 0.296 45.353 45.100 -0.071 0.000 0.769 169 G HN 0.522 nan 8.290 nan 0.000 0.549 170 D N 0.173 120.524 120.400 -0.081 0.000 2.347 170 D HA 0.008 4.645 4.640 -0.004 0.000 0.215 170 D C 1.097 177.367 176.300 -0.050 0.000 0.976 170 D CA 0.087 54.045 54.000 -0.070 0.000 0.884 170 D CB 0.341 41.102 40.800 -0.065 0.000 0.915 170 D HN 0.273 nan 8.370 nan 0.000 0.526 171 L N 1.387 122.564 121.223 -0.075 0.000 2.416 171 L HA 0.082 4.420 4.340 -0.004 0.000 0.272 171 L C 0.583 177.481 176.870 0.046 0.000 1.161 171 L CA 0.116 54.941 54.840 -0.025 0.000 0.845 171 L CB 0.755 42.771 42.059 -0.073 0.000 1.119 171 L HN -0.242 nan 8.230 nan 0.000 0.464 172 T N 2.686 117.343 114.554 0.172 0.000 2.761 172 T HA 0.207 4.555 4.350 -0.004 0.000 0.296 172 T C 0.973 175.711 174.700 0.063 0.000 0.934 172 T CA -0.087 62.057 62.100 0.075 0.000 1.091 172 T CB 1.601 70.500 68.868 0.050 0.000 0.896 172 T HN 0.773 nan 8.240 nan 0.000 0.515 173 A N 3.278 126.109 122.820 0.019 0.000 1.898 173 A HA 0.568 4.885 4.320 -0.004 0.000 0.214 173 A C 1.222 178.830 177.584 0.040 0.000 1.183 173 A CA 0.632 52.686 52.037 0.029 0.000 0.622 173 A CB 0.066 19.077 19.000 0.018 0.000 0.824 173 A HN 0.941 nan 8.150 nan 0.000 0.444 174 A N 0.006 122.847 122.820 0.034 0.000 2.466 174 A HA 0.557 4.874 4.320 -0.004 0.000 0.284 174 A C -1.230 176.380 177.584 0.045 0.000 1.049 174 A CA -0.792 51.275 52.037 0.050 0.000 0.760 174 A CB 0.338 19.375 19.000 0.062 0.000 1.274 174 A HN 0.292 nan 8.150 nan 0.000 0.412 175 N N 0.921 119.655 118.700 0.058 0.000 2.492 175 N HA 0.470 5.207 4.740 -0.004 0.000 0.262 175 N C -0.063 175.560 175.510 0.189 0.000 1.202 175 N CA 0.202 53.265 53.050 0.021 0.000 0.926 175 N CB -0.230 38.306 38.487 0.082 0.000 1.078 175 N HN 0.661 nan 8.380 nan 0.000 0.454 176 F N -1.456 118.490 119.950 -0.006 0.000 2.871 176 F HA -0.228 4.296 4.527 -0.004 0.000 0.326 176 F C 1.693 177.490 175.800 -0.004 0.000 0.675 176 F CA 0.759 58.745 58.000 -0.023 0.000 1.188 176 F CB -1.669 37.295 39.000 -0.061 0.000 1.567 176 F HN 0.691 nan 8.300 nan 0.000 0.325 177 G N -1.713 107.171 108.800 0.141 0.000 2.956 177 G HA2 -0.053 3.905 3.960 -0.004 0.000 0.207 177 G HA3 -0.053 3.905 3.960 -0.004 0.000 0.207 177 G C 0.876 175.867 174.900 0.152 0.000 1.162 177 G CA 0.766 45.932 45.100 0.109 0.000 0.796 177 G HN 0.662 nan 8.290 nan 0.000 0.527 178 H N -1.318 117.802 119.070 0.084 0.000 2.750 178 H HA 0.141 4.694 4.556 -0.004 0.000 0.263 178 H C 2.304 177.758 175.328 0.210 0.000 0.964 178 H CA -0.237 55.919 56.048 0.181 0.000 1.205 178 H CB 0.879 30.753 29.762 0.187 0.000 1.454 178 H HN 0.158 nan 8.280 nan 0.000 0.503 179 V N 1.513 121.555 119.914 0.213 0.000 2.250 179 V HA -0.329 3.789 4.120 -0.004 0.000 0.250 179 V C 2.140 178.342 176.094 0.180 0.000 1.060 179 V CA 1.671 64.072 62.300 0.167 0.000 1.030 179 V CB -0.455 31.308 31.823 -0.100 0.000 0.643 179 V HN 0.462 nan 8.190 nan 0.000 0.445 180 L N -0.557 120.653 121.223 -0.021 0.000 2.700 180 L HA -0.086 4.252 4.340 -0.004 0.000 0.240 180 L C 1.686 178.530 176.870 -0.043 0.000 1.162 180 L CA 0.988 55.794 54.840 -0.057 0.000 0.874 180 L CB -0.781 41.199 42.059 -0.131 0.000 1.001 180 L HN 0.558 nan 8.230 nan 0.000 0.447 181 H N -2.892 116.240 119.070 0.104 0.000 2.755 181 H HA 0.132 4.686 4.556 -0.004 0.000 0.273 181 H C 0.077 175.148 175.328 -0.428 0.000 1.055 181 H CA -0.079 55.884 56.048 -0.142 0.000 1.191 181 H CB 0.602 30.232 29.762 -0.220 0.000 1.536 181 H HN 0.312 nan 8.280 nan 0.000 0.529 182 H N -0.033 119.099 119.070 0.103 0.000 2.790 182 H HA 0.162 4.716 4.556 -0.004 0.000 0.232 182 H C 0.694 176.049 175.328 0.044 0.000 1.313 182 H CA -0.135 55.928 56.048 0.025 0.000 1.011 182 H CB 0.148 29.889 29.762 -0.035 0.000 2.105 182 H HN 0.162 nan 8.280 nan 0.000 0.580 183 L N 0.360 121.686 121.223 0.170 0.000 2.549 183 L HA -0.112 4.226 4.340 -0.004 0.000 0.230 183 L C 1.163 178.054 176.870 0.035 0.000 1.162 183 L CA 1.309 56.253 54.840 0.173 0.000 0.834 183 L CB -0.128 42.008 42.059 0.128 0.000 0.947 183 L HN 0.490 nan 8.230 nan 0.000 0.452 184 D N -0.365 120.018 120.400 -0.027 0.000 2.271 184 D HA 0.048 4.686 4.640 -0.004 0.000 0.206 184 D C 1.218 177.434 176.300 -0.140 0.000 0.967 184 D CA 0.322 54.283 54.000 -0.065 0.000 0.867 184 D CB 0.068 40.835 40.800 -0.055 0.000 0.960 184 D HN 0.177 nan 8.370 nan 0.000 0.509 185 A N 0.404 123.076 122.820 -0.246 0.000 2.409 185 A HA 0.266 4.583 4.320 -0.004 0.000 0.246 185 A C 0.037 177.310 177.584 -0.519 0.000 1.099 185 A CA -0.084 51.711 52.037 -0.403 0.000 0.789 185 A CB 0.141 18.811 19.000 -0.550 0.000 1.053 185 A HN 0.131 nan 8.150 nan 0.000 0.503 186 D N 0.102 120.258 120.400 -0.407 0.000 2.485 186 D HA 0.371 5.008 4.640 -0.004 0.000 0.229 186 D C -1.088 175.061 176.300 -0.251 0.000 1.101 186 D CA -0.243 53.599 54.000 -0.263 0.000 0.906 186 D CB -0.467 40.257 40.800 -0.127 0.000 1.019 186 D HN 0.275 nan 8.370 nan 0.000 0.516 187 F N 2.826 122.780 119.950 0.006 0.000 2.662 187 F HA 0.079 4.603 4.527 -0.004 0.000 0.343 187 F C 1.576 177.378 175.800 0.003 0.000 1.302 187 F CA -0.420 57.584 58.000 0.007 0.000 1.142 187 F CB -0.271 38.742 39.000 0.021 0.000 1.524 187 F HN 0.127 nan 8.300 nan 0.000 0.668 188 T N 0.074 114.697 114.554 0.114 0.000 2.898 188 T HA 0.129 4.476 4.350 -0.004 0.000 0.301 188 T C -1.677 173.068 174.700 0.075 0.000 1.049 188 T CA -1.728 60.413 62.100 0.069 0.000 1.095 188 T CB 1.458 70.346 68.868 0.033 0.000 0.976 188 T HN 0.133 nan 8.240 nan 0.000 0.539 189 P HA -0.137 nan 4.420 nan 0.000 0.216 189 P C 1.955 179.272 177.300 0.028 0.000 1.153 189 P CA 1.164 64.282 63.100 0.030 0.000 0.858 189 P CB -0.089 31.618 31.700 0.012 0.000 0.789 190 S N -1.293 114.424 115.700 0.029 0.000 2.368 190 S HA -0.168 4.299 4.470 -0.004 0.000 0.225 190 S C 1.863 176.476 174.600 0.022 0.000 1.030 190 S CA 1.577 59.790 58.200 0.022 0.000 0.999 190 S CB -0.954 62.270 63.200 0.040 0.000 0.844 190 S HN 0.068 nan 8.310 nan 0.000 0.459 191 N N 1.180 119.905 118.700 0.041 0.000 2.106 191 N HA -0.005 4.733 4.740 -0.004 0.000 0.188 191 N C 1.695 177.233 175.510 0.047 0.000 1.029 191 N CA 1.081 54.158 53.050 0.045 0.000 0.848 191 N CB -0.379 38.154 38.487 0.077 0.000 1.007 191 N HN 0.449 nan 8.380 nan 0.000 0.423 192 K N 0.701 121.151 120.400 0.083 0.000 2.057 192 K HA 0.015 4.332 4.320 -0.004 0.000 0.207 192 K C 2.067 178.714 176.600 0.078 0.000 1.049 192 K CA 0.756 57.103 56.287 0.100 0.000 0.931 192 K CB -0.190 32.370 32.500 0.101 0.000 0.714 192 K HN 0.102 nan 8.250 nan 0.000 0.440 193 L N 0.266 121.512 121.223 0.038 0.000 2.093 193 L HA -0.161 4.176 4.340 -0.004 0.000 0.208 193 L C 2.522 179.386 176.870 -0.010 0.000 1.085 193 L CA 0.996 55.846 54.840 0.016 0.000 0.755 193 L CB -0.548 41.503 42.059 -0.012 0.000 0.904 193 L HN 0.229 nan 8.230 nan 0.000 0.435 194 A N 0.096 122.899 122.820 -0.029 0.000 1.933 194 A HA -0.157 4.161 4.320 -0.004 0.000 0.218 194 A C 2.517 180.047 177.584 -0.090 0.000 1.175 194 A CA 1.689 53.691 52.037 -0.058 0.000 0.628 194 A CB -0.600 18.368 19.000 -0.053 0.000 0.814 194 A HN 0.398 nan 8.150 nan 0.000 0.444 195 A N -0.652 122.095 122.820 -0.122 0.000 1.969 195 A HA 0.077 4.394 4.320 -0.004 0.000 0.218 195 A C 2.200 179.689 177.584 -0.158 0.000 1.169 195 A CA 1.574 53.426 52.037 -0.308 0.000 0.635 195 A CB -0.754 17.871 19.000 -0.625 0.000 0.810 195 A HN 0.340 nan 8.150 nan 0.000 0.445 196 V N 0.298 120.261 119.914 0.081 0.000 2.261 196 V HA -0.271 3.846 4.120 -0.004 0.000 0.246 196 V C 2.410 178.530 176.094 0.045 0.000 1.047 196 V CA 2.097 64.504 62.300 0.177 0.000 1.015 196 V CB -0.667 31.232 31.823 0.127 0.000 0.642 196 V HN 0.583 nan 8.190 nan 0.000 0.446 197 I N 0.649 121.210 120.570 -0.016 0.000 2.286 197 I HA -0.179 3.988 4.170 -0.004 0.000 0.248 197 I C 2.555 178.623 176.117 -0.083 0.000 1.115 197 I CA 1.610 62.877 61.300 -0.055 0.000 1.392 197 I CB -0.902 37.056 38.000 -0.069 0.000 1.065 197 I HN 0.422 nan 8.210 nan 0.000 0.418 198 G N 0.264 109.001 108.800 -0.105 0.000 2.421 198 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.216 198 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.216 198 G C 1.785 176.590 174.900 -0.159 0.000 1.171 198 G CA 1.003 46.013 45.100 -0.150 0.000 0.775 198 G HN 0.302 nan 8.290 nan 0.000 0.543 199 V N 0.367 120.225 119.914 -0.094 0.000 2.427 199 V HA -0.124 3.994 4.120 -0.004 0.000 0.248 199 V C 2.964 179.028 176.094 -0.050 0.000 1.051 199 V CA 1.872 64.146 62.300 -0.043 0.000 1.048 199 V CB -0.184 31.716 31.823 0.128 0.000 0.666 199 V HN 0.189 nan 8.190 nan 0.000 0.456 200 V N 0.959 120.851 119.914 -0.036 0.000 2.295 200 V HA -0.134 3.983 4.120 -0.004 0.000 0.246 200 V C 2.748 178.795 176.094 -0.078 0.000 1.049 200 V CA 2.199 64.472 62.300 -0.045 0.000 1.024 200 V CB -1.554 30.239 31.823 -0.049 0.000 0.648 200 V HN 0.625 nan 8.190 nan 0.000 0.447 201 G N -0.554 108.179 108.800 -0.112 0.000 2.446 201 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.217 201 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.217 201 G C 1.467 176.269 174.900 -0.164 0.000 1.168 201 G CA 0.958 45.982 45.100 -0.127 0.000 0.771 201 G HN 0.580 nan 8.290 nan 0.000 0.551 202 E N -0.121 119.906 120.200 -0.287 0.000 2.077 202 E HA -0.078 4.270 4.350 -0.004 0.000 0.193 202 E C 2.760 179.252 176.600 -0.181 0.000 0.989 202 E CA 0.931 57.045 56.400 -0.476 0.000 0.800 202 E CB -0.159 29.117 29.700 -0.705 0.000 0.746 202 E HN 0.292 nan 8.360 nan 0.000 0.452 203 V N 1.057 120.914 119.914 -0.095 0.000 2.295 203 V HA -0.244 3.874 4.120 -0.004 0.000 0.246 203 V C 2.374 178.488 176.094 0.034 0.000 1.049 203 V CA 1.352 63.645 62.300 -0.012 0.000 1.024 203 V CB -0.393 31.427 31.823 -0.004 0.000 0.648 203 V HN 0.131 nan 8.190 nan 0.000 0.447 204 V N -0.071 119.865 119.914 0.037 0.000 2.255 204 V HA -0.309 3.809 4.120 -0.004 0.000 0.247 204 V C 2.589 178.792 176.094 0.183 0.000 1.051 204 V CA 2.786 65.151 62.300 0.107 0.000 1.018 204 V CB -1.021 30.873 31.823 0.117 0.000 0.641 204 V HN 0.629 nan 8.190 nan 0.000 0.445 205 T N -0.605 114.052 114.554 0.173 0.000 2.746 205 T HA -0.197 4.150 4.350 -0.004 0.000 0.267 205 T C 1.922 176.764 174.700 0.236 0.000 1.039 205 T CA 2.066 64.327 62.100 0.268 0.000 1.142 205 T CB -0.433 68.588 68.868 0.256 0.000 0.866 205 T HN 0.569 nan 8.240 nan 0.000 0.444 206 T N 2.313 116.979 114.554 0.187 0.000 2.788 206 T HA -0.020 4.327 4.350 -0.004 0.000 0.268 206 T C 2.018 176.791 174.700 0.122 0.000 1.044 206 T CA 0.883 63.083 62.100 0.167 0.000 1.139 206 T CB -0.215 68.738 68.868 0.141 0.000 0.867 206 T HN 0.168 nan 8.240 nan 0.000 0.454 207 M N 0.974 120.638 119.600 0.107 0.000 2.132 207 M HA 0.077 4.555 4.480 -0.004 0.000 0.263 207 M C 2.844 179.201 176.300 0.094 0.000 1.065 207 M CA 1.273 56.623 55.300 0.083 0.000 1.122 207 M CB -1.341 31.298 32.600 0.065 0.000 1.365 207 M HN 0.318 nan 8.290 nan 0.000 0.411 208 A N 1.087 123.986 122.820 0.131 0.000 1.883 208 A HA -0.183 4.134 4.320 -0.004 0.000 0.217 208 A C 1.960 179.616 177.584 0.120 0.000 1.186 208 A CA 2.049 54.162 52.037 0.127 0.000 0.624 208 A CB -0.996 18.116 19.000 0.187 0.000 0.822 208 A HN 0.567 nan 8.150 nan 0.000 0.444 209 I N -2.396 118.257 120.570 0.139 0.000 2.614 209 I HA -0.059 4.108 4.170 -0.004 0.000 0.258 209 I C 1.886 178.052 176.117 0.080 0.000 1.189 209 I CA 2.064 63.432 61.300 0.113 0.000 1.462 209 I CB -1.324 36.746 38.000 0.117 0.000 1.092 209 I HN 0.064 nan 8.210 nan 0.000 0.442 210 T N 1.649 116.248 114.554 0.076 0.000 2.701 210 T HA -0.096 4.252 4.350 -0.004 0.000 0.263 210 T C 2.066 176.793 174.700 0.045 0.000 1.040 210 T CA 2.196 64.325 62.100 0.047 0.000 1.147 210 T CB -0.575 68.320 68.868 0.043 0.000 0.865 210 T HN 0.438 nan 8.240 nan 0.000 0.426 211 V N 0.891 120.857 119.914 0.087 0.000 2.626 211 V HA 0.066 4.183 4.120 -0.004 0.000 0.252 211 V C 2.677 178.887 176.094 0.193 0.000 1.067 211 V CA 1.225 63.629 62.300 0.173 0.000 1.081 211 V CB -1.614 30.328 31.823 0.199 0.000 0.686 211 V HN 0.425 nan 8.190 nan 0.000 0.468 212 A N 0.858 123.751 122.820 0.121 0.000 1.902 212 A HA -0.197 4.121 4.320 -0.004 0.000 0.217 212 A C 2.516 180.128 177.584 0.046 0.000 1.181 212 A CA 2.090 54.191 52.037 0.107 0.000 0.623 212 A CB -0.638 18.427 19.000 0.108 0.000 0.818 212 A HN 0.575 nan 8.150 nan 0.000 0.443 213 R N -0.266 120.243 120.500 0.016 0.000 2.066 213 R HA -0.173 4.164 4.340 -0.004 0.000 0.232 213 R C 2.237 178.469 176.300 -0.113 0.000 1.131 213 R CA 1.766 57.847 56.100 -0.031 0.000 0.955 213 R CB -0.364 29.920 30.300 -0.027 0.000 0.851 213 R HN 0.705 nan 8.270 nan 0.000 0.432 214 E N -0.419 119.677 120.200 -0.173 0.000 2.097 214 E HA -0.204 4.143 4.350 -0.004 0.000 0.196 214 E C 0.758 176.954 176.600 -0.674 0.000 1.000 214 E CA 1.424 57.573 56.400 -0.419 0.000 0.804 214 E CB -0.059 29.332 29.700 -0.514 0.000 0.740 214 E HN 0.405 nan 8.360 nan 0.000 0.454 215 F N 0.849 120.625 119.950 -0.289 0.000 2.645 215 F HA 0.262 4.787 4.527 -0.004 0.000 0.300 215 F C -0.069 175.488 175.800 -0.404 0.000 1.115 215 F CA -0.122 57.561 58.000 -0.529 0.000 1.355 215 F CB 0.259 38.591 39.000 -1.114 0.000 1.026 215 F HN -0.173 nan 8.300 nan 0.000 0.536 216 K N 1.010 121.330 120.400 -0.133 0.000 3.490 216 K HA -0.232 4.086 4.320 -0.004 0.000 0.273 216 K C 0.082 176.698 176.600 0.027 0.000 0.916 216 K CA 0.757 57.016 56.287 -0.047 0.000 0.718 216 K CB -1.858 30.613 32.500 -0.048 0.000 1.477 216 K HN 0.324 nan 8.250 nan 0.000 0.452 217 T N -0.594 113.997 114.554 0.063 0.000 2.909 217 T HA 0.301 4.648 4.350 -0.004 0.000 0.299 217 T C 0.495 175.272 174.700 0.128 0.000 1.073 217 T CA -0.633 61.551 62.100 0.139 0.000 0.999 217 T CB 1.640 70.655 68.868 0.245 0.000 1.098 217 T HN 0.388 nan 8.240 nan 0.000 0.477 218 E N 2.423 122.707 120.200 0.141 0.000 2.498 218 E HA 0.180 4.527 4.350 -0.004 0.000 0.203 218 E C -0.316 176.389 176.600 0.175 0.000 1.013 218 E CA -0.558 55.920 56.400 0.131 0.000 0.927 218 E CB 0.250 30.014 29.700 0.106 0.000 1.012 218 E HN 0.365 nan 8.360 nan 0.000 0.482 219 N N 1.827 120.660 118.700 0.221 0.000 2.455 219 N HA 0.357 5.094 4.740 -0.004 0.000 0.280 219 N C -0.605 175.048 175.510 0.238 0.000 1.055 219 N CA -0.126 53.091 53.050 0.278 0.000 0.961 219 N CB 1.734 40.378 38.487 0.261 0.000 1.121 219 N HN 0.155 nan 8.380 nan 0.000 0.476 220 I N 1.744 122.431 120.570 0.196 0.000 2.468 220 I HA 0.229 4.396 4.170 -0.004 0.000 0.285 220 I C -0.588 175.443 176.117 -0.143 0.000 1.039 220 I CA -0.917 60.380 61.300 -0.004 0.000 1.074 220 I CB 1.955 39.906 38.000 -0.081 0.000 1.228 220 I HN -0.017 nan 8.210 nan 0.000 0.436 221 V N 6.601 126.388 119.914 -0.211 0.000 2.394 221 V HA 0.339 4.456 4.120 -0.004 0.000 0.282 221 V C -0.775 175.152 176.094 -0.279 0.000 1.031 221 V CA -0.516 61.636 62.300 -0.246 0.000 0.881 221 V CB 1.128 32.698 31.823 -0.421 0.000 0.982 221 V HN 0.412 nan 8.190 nan 0.000 0.451 222 Y N 5.560 125.863 120.300 0.005 0.000 2.331 222 Y HA 0.737 5.284 4.550 -0.005 0.000 0.338 222 Y C 0.427 176.285 175.900 -0.071 0.000 0.992 222 Y CA -0.583 57.547 58.100 0.049 0.000 1.121 222 Y CB 1.540 40.001 38.460 0.002 0.000 1.184 222 Y HN 0.650 nan 8.280 nan 0.000 0.469 223 I N -0.451 120.285 120.570 0.277 0.000 3.466 223 I HA 1.079 5.247 4.170 -0.004 0.000 0.311 223 I C 0.079 176.425 176.117 0.382 0.000 1.155 223 I CA -1.321 60.079 61.300 0.168 0.000 0.959 223 I CB 2.267 40.263 38.000 -0.008 0.000 1.332 223 I HN 0.672 nan 8.210 nan 0.000 0.483 224 G N 0.835 109.749 108.800 0.191 0.000 2.617 224 G HA2 -0.081 3.876 3.960 -0.004 0.000 0.686 224 G HA3 -0.081 3.876 3.960 -0.004 0.000 0.686 224 G C -0.140 174.753 174.900 -0.012 0.000 1.214 224 G CA -0.145 45.012 45.100 0.095 0.000 0.796 224 G HN 0.782 nan 8.290 nan 0.000 0.654 225 S N 0.232 115.778 115.700 -0.257 0.000 2.515 225 S HA -0.016 4.451 4.470 -0.004 0.000 0.231 225 S C 2.509 176.910 174.600 -0.330 0.000 0.987 225 S CA 1.337 59.186 58.200 -0.586 0.000 0.936 225 S CB -0.024 62.845 63.200 -0.552 0.000 0.766 225 S HN 0.873 nan 8.310 nan 0.000 0.528 226 S N 1.420 116.990 115.700 -0.216 0.000 2.440 226 S HA -0.043 4.424 4.470 -0.004 0.000 0.238 226 S C 1.125 175.630 174.600 -0.158 0.000 1.010 226 S CA 1.031 59.107 58.200 -0.206 0.000 0.972 226 S CB -0.399 62.595 63.200 -0.344 0.000 0.774 226 S HN 0.605 nan 8.310 nan 0.000 0.501 227 F N 0.341 120.352 119.950 0.102 0.000 2.710 227 F HA 0.104 4.628 4.527 -0.005 0.000 0.298 227 F C 1.220 177.177 175.800 0.261 0.000 1.137 227 F CA 0.006 58.103 58.000 0.162 0.000 1.444 227 F CB -0.388 38.778 39.000 0.277 0.000 1.111 227 F HN 0.220 nan 8.300 nan 0.000 0.580 228 H N 1.176 120.431 119.070 0.308 0.000 3.004 228 H HA -0.046 4.507 4.556 -0.005 0.000 0.316 228 H C 0.710 176.209 175.328 0.285 0.000 1.014 228 H CA -0.102 56.105 56.048 0.265 0.000 1.454 228 H CB 0.105 29.983 29.762 0.194 0.000 1.472 228 H HN 0.069 nan 8.280 nan 0.000 0.571 229 N N 2.150 121.011 118.700 0.269 0.000 2.725 229 N HA -0.236 4.502 4.740 -0.004 0.000 0.249 229 N C -1.166 174.371 175.510 0.046 0.000 1.103 229 N CA 0.526 53.655 53.050 0.132 0.000 0.707 229 N CB -0.688 37.885 38.487 0.144 0.000 1.043 229 N HN 0.595 nan 8.380 nan 0.000 0.553 230 N N -0.727 118.021 118.700 0.081 0.000 2.707 230 N HA 0.483 5.220 4.740 -0.004 0.000 0.249 230 N C 0.633 176.149 175.510 0.009 0.000 1.299 230 N CA 0.383 53.440 53.050 0.012 0.000 0.769 230 N CB 0.543 39.045 38.487 0.025 0.000 1.236 230 N HN 0.280 nan 8.380 nan 0.000 0.524 231 A N 2.065 124.862 122.820 -0.037 0.000 1.902 231 A HA -0.140 4.178 4.320 -0.004 0.000 0.217 231 A C 1.936 179.483 177.584 -0.063 0.000 1.181 231 A CA 0.992 52.991 52.037 -0.063 0.000 0.623 231 A CB -0.345 18.614 19.000 -0.068 0.000 0.818 231 A HN 0.529 nan 8.150 nan 0.000 0.443 232 L N -0.597 120.585 121.223 -0.068 0.000 1.990 232 L HA -0.192 4.146 4.340 -0.004 0.000 0.213 232 L C 2.298 179.141 176.870 -0.045 0.000 1.072 232 L CA 2.319 57.119 54.840 -0.065 0.000 0.755 232 L CB -0.692 41.317 42.059 -0.084 0.000 0.889 232 L HN 0.378 nan 8.230 nan 0.000 0.432 233 L N -0.167 121.040 121.223 -0.028 0.000 2.043 233 L HA -0.250 4.088 4.340 -0.004 0.000 0.212 233 L C 2.773 179.699 176.870 0.094 0.000 1.075 233 L CA 2.226 57.061 54.840 -0.008 0.000 0.752 233 L CB -0.737 41.281 42.059 -0.068 0.000 0.891 233 L HN 0.410 nan 8.230 nan 0.000 0.432 234 R N -0.686 119.892 120.500 0.129 0.000 2.081 234 R HA -0.230 4.107 4.340 -0.004 0.000 0.235 234 R C 2.361 178.599 176.300 -0.102 0.000 1.131 234 R CA 1.684 57.767 56.100 -0.027 0.000 0.960 234 R CB -0.187 29.912 30.300 -0.336 0.000 0.856 234 R HN 0.227 nan 8.270 nan 0.000 0.436 235 K N 0.246 120.598 120.400 -0.081 0.000 2.057 235 K HA -0.068 4.250 4.320 -0.004 0.000 0.207 235 K C 1.854 178.429 176.600 -0.041 0.000 1.049 235 K CA 1.591 57.838 56.287 -0.066 0.000 0.931 235 K CB -0.426 32.042 32.500 -0.054 0.000 0.714 235 K HN 0.071 nan 8.250 nan 0.000 0.440 236 V N 0.885 120.776 119.914 -0.039 0.000 2.255 236 V HA -0.284 3.834 4.120 -0.004 0.000 0.247 236 V C 2.358 178.440 176.094 -0.021 0.000 1.051 236 V CA 2.018 64.297 62.300 -0.035 0.000 1.018 236 V CB -0.737 31.039 31.823 -0.078 0.000 0.641 236 V HN 0.387 nan 8.190 nan 0.000 0.445 237 V N -1.328 118.542 119.914 -0.073 0.000 2.307 237 V HA -0.240 3.878 4.120 -0.004 0.000 0.245 237 V C 2.173 178.206 176.094 -0.102 0.000 1.045 237 V CA 2.115 64.325 62.300 -0.150 0.000 1.024 237 V CB -1.038 30.530 31.823 -0.425 0.000 0.651 237 V HN 0.600 nan 8.190 nan 0.000 0.449 238 E N 0.618 120.754 120.200 -0.108 0.000 2.038 238 E HA -0.238 4.110 4.350 -0.004 0.000 0.195 238 E C 2.089 178.699 176.600 0.017 0.000 1.000 238 E CA 1.817 58.195 56.400 -0.036 0.000 0.803 238 E CB -0.351 29.311 29.700 -0.063 0.000 0.750 238 E HN 0.651 nan 8.360 nan 0.000 0.448 239 D N 0.100 120.512 120.400 0.020 0.000 2.092 239 D HA -0.179 4.458 4.640 -0.004 0.000 0.193 239 D C 1.826 178.172 176.300 0.077 0.000 0.994 239 D CA 1.111 55.134 54.000 0.039 0.000 0.828 239 D CB -0.525 40.301 40.800 0.044 0.000 0.963 239 D HN 0.160 nan 8.370 nan 0.000 0.450 240 Y N 1.352 121.640 120.300 -0.019 0.000 2.224 240 Y HA -0.198 4.349 4.550 -0.004 0.000 0.289 240 Y C 2.541 178.458 175.900 0.029 0.000 1.146 240 Y CA 1.458 59.558 58.100 -0.000 0.000 1.182 240 Y CB -0.383 38.076 38.460 -0.001 0.000 0.983 240 Y HN -0.044 nan 8.280 nan 0.000 0.524 241 T N -1.062 113.601 114.554 0.182 0.000 2.746 241 T HA -0.166 4.181 4.350 -0.004 0.000 0.267 241 T C 2.120 176.864 174.700 0.072 0.000 1.039 241 T CA 1.511 63.712 62.100 0.167 0.000 1.142 241 T CB -0.693 68.324 68.868 0.249 0.000 0.866 241 T HN 0.110 nan 8.240 nan 0.000 0.444 242 V N 1.535 121.469 119.914 0.034 0.000 2.270 242 V HA -0.108 4.010 4.120 -0.004 0.000 0.245 242 V C 2.538 178.609 176.094 -0.038 0.000 1.043 242 V CA 1.389 63.687 62.300 -0.004 0.000 1.014 242 V CB -0.700 31.113 31.823 -0.016 0.000 0.645 242 V HN 0.430 nan 8.190 nan 0.000 0.447 243 L N -0.339 120.833 121.223 -0.084 0.000 2.013 243 L HA -0.201 4.136 4.340 -0.004 0.000 0.212 243 L C 2.459 179.240 176.870 -0.148 0.000 1.073 243 L CA 1.550 56.297 54.840 -0.155 0.000 0.753 243 L CB -0.526 41.352 42.059 -0.303 0.000 0.890 243 L HN 0.255 nan 8.230 nan 0.000 0.432 244 R N 0.345 120.762 120.500 -0.139 0.000 2.328 244 R HA 0.069 4.407 4.340 -0.004 0.000 0.206 244 R C 0.949 177.236 176.300 -0.020 0.000 0.990 244 R CA 0.741 56.793 56.100 -0.080 0.000 1.085 244 R CB -0.434 29.844 30.300 -0.036 0.000 0.998 244 R HN 0.524 nan 8.270 nan 0.000 0.484 245 G N 0.632 109.422 108.800 -0.018 0.000 2.182 245 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.248 245 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.248 245 G C 0.088 175.006 174.900 0.031 0.000 1.042 245 G CA 0.228 45.330 45.100 0.004 0.000 0.775 245 G HN 0.382 nan 8.290 nan 0.000 0.501 246 C N -0.933 118.397 119.300 0.050 0.000 2.973 246 C HA 0.772 5.230 4.460 -0.004 0.000 0.329 246 C C 0.323 175.356 174.990 0.072 0.000 1.327 246 C CA -1.062 58.003 59.018 0.078 0.000 1.632 246 C CB 2.004 29.808 27.740 0.107 0.000 2.098 246 C HN 0.478 nan 8.230 nan 0.000 0.469 247 K N 2.326 122.782 120.400 0.093 0.000 2.263 247 K HA 0.401 4.718 4.320 -0.004 0.000 0.272 247 K C -2.624 173.980 176.600 0.006 0.000 1.033 247 K CA -0.910 55.389 56.287 0.020 0.000 0.884 247 K CB 1.142 33.679 32.500 0.062 0.000 1.107 247 K HN 0.450 nan 8.250 nan 0.000 0.460 248 P HA 0.172 nan 4.420 nan 0.000 0.286 248 P C -1.365 175.772 177.300 -0.270 0.000 1.261 248 P CA -0.500 62.630 63.100 0.049 0.000 0.821 248 P CB 0.728 32.534 31.700 0.176 0.000 1.013 249 Y N 1.020 121.334 120.300 0.022 0.000 2.322 249 Y HA 0.308 4.855 4.550 -0.004 0.000 0.324 249 Y C -0.075 175.790 175.900 -0.058 0.000 1.027 249 Y CA -0.770 57.246 58.100 -0.141 0.000 1.179 249 Y CB 1.518 39.737 38.460 -0.401 0.000 1.136 249 Y HN 0.318 nan 8.280 nan 0.000 0.449 250 Y N 3.016 123.292 120.300 -0.039 0.000 2.310 250 Y HA 0.680 5.228 4.550 -0.004 0.000 0.326 250 Y C -0.846 175.013 175.900 -0.068 0.000 1.151 250 Y CA -1.081 56.954 58.100 -0.108 0.000 1.195 250 Y CB 1.059 39.414 38.460 -0.176 0.000 1.210 250 Y HN 0.336 nan 8.280 nan 0.000 0.483 251 V N 6.111 125.518 119.914 -0.844 0.000 2.409 251 V HA 0.242 4.360 4.120 -0.004 0.000 0.291 251 V C -0.482 175.232 176.094 -0.633 0.000 1.020 251 V CA -1.156 60.830 62.300 -0.524 0.000 0.848 251 V CB 1.308 32.903 31.823 -0.380 0.000 0.990 251 V HN 0.660 nan 8.190 nan 0.000 0.430 252 E N 4.376 124.415 120.200 -0.269 0.000 2.376 252 E HA 0.100 4.447 4.350 -0.004 0.000 0.266 252 E C 0.560 177.044 176.600 -0.194 0.000 1.009 252 E CA 0.205 56.518 56.400 -0.145 0.000 0.902 252 E CB 0.147 29.816 29.700 -0.052 0.000 0.972 252 E HN 0.685 nan 8.360 nan 0.000 0.439 253 N N 1.763 120.380 118.700 -0.138 0.000 2.714 253 N HA -0.187 4.551 4.740 -0.004 0.000 0.250 253 N C 0.995 176.522 175.510 0.028 0.000 1.117 253 N CA 0.959 53.940 53.050 -0.115 0.000 0.719 253 N CB -1.376 36.639 38.487 -0.787 0.000 1.081 253 N HN 0.702 nan 8.380 nan 0.000 0.557 254 G N -0.037 108.707 108.800 -0.093 0.000 2.471 254 G HA2 0.013 3.971 3.960 -0.004 0.000 0.219 254 G HA3 0.013 3.971 3.960 -0.004 0.000 0.219 254 G C 1.532 176.403 174.900 -0.048 0.000 1.125 254 G CA 1.107 46.126 45.100 -0.134 0.000 0.775 254 G HN 0.564 nan 8.290 nan 0.000 0.548 255 A N 0.228 123.044 122.820 -0.007 0.000 2.121 255 A HA 0.220 4.537 4.320 -0.004 0.000 0.218 255 A C 1.549 178.965 177.584 -0.280 0.000 1.154 255 A CA 0.570 52.500 52.037 -0.179 0.000 0.679 255 A CB -0.379 18.398 19.000 -0.372 0.000 0.795 255 A HN 0.317 nan 8.150 nan 0.000 0.458 256 F N -0.171 119.781 119.950 0.004 0.000 2.645 256 F HA 0.143 4.667 4.527 -0.006 0.000 0.300 256 F C 2.044 177.866 175.800 0.036 0.000 1.115 256 F CA 0.281 58.324 58.000 0.072 0.000 1.355 256 F CB -0.136 38.992 39.000 0.212 0.000 1.026 256 F HN 0.054 nan 8.300 nan 0.000 0.536 257 S N 0.437 116.182 115.700 0.074 0.000 2.370 257 S HA -0.179 4.288 4.470 -0.004 0.000 0.226 257 S C 2.549 177.139 174.600 -0.016 0.000 1.033 257 S CA 1.510 59.696 58.200 -0.022 0.000 1.011 257 S CB -0.755 62.355 63.200 -0.151 0.000 0.852 257 S HN 0.567 nan 8.310 nan 0.000 0.457 258 G N 1.352 110.152 108.800 0.000 0.000 2.433 258 G HA2 -0.045 3.912 3.960 -0.004 0.000 0.216 258 G HA3 -0.045 3.912 3.960 -0.004 0.000 0.216 258 G C 1.600 176.527 174.900 0.045 0.000 1.186 258 G CA 0.891 46.000 45.100 0.016 0.000 0.779 258 G HN 0.579 nan 8.290 nan 0.000 0.543 259 A N 0.723 123.601 122.820 0.096 0.000 1.883 259 A HA 0.014 4.331 4.320 -0.004 0.000 0.217 259 A C 2.424 180.071 177.584 0.105 0.000 1.186 259 A CA 1.421 53.537 52.037 0.132 0.000 0.624 259 A CB -0.387 18.753 19.000 0.234 0.000 0.822 259 A HN 0.385 nan 8.150 nan 0.000 0.444 260 I N -0.528 120.116 120.570 0.123 0.000 2.315 260 I HA -0.165 4.002 4.170 -0.004 0.000 0.248 260 I C 2.676 178.806 176.117 0.023 0.000 1.117 260 I CA 1.024 62.371 61.300 0.079 0.000 1.404 260 I CB -0.585 37.475 38.000 0.099 0.000 1.071 260 I HN 0.409 nan 8.210 nan 0.000 0.419 261 G N 0.530 109.318 108.800 -0.020 0.000 2.418 261 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.217 261 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.217 261 G C 1.876 176.692 174.900 -0.140 0.000 1.158 261 G CA 0.790 45.846 45.100 -0.073 0.000 0.771 261 G HN 0.476 nan 8.290 nan 0.000 0.545 262 A N 0.524 123.255 122.820 -0.148 0.000 1.902 262 A HA 0.072 4.389 4.320 -0.004 0.000 0.217 262 A C 2.419 179.816 177.584 -0.311 0.000 1.181 262 A CA 1.276 53.125 52.037 -0.313 0.000 0.623 262 A CB -0.475 18.518 19.000 -0.012 0.000 0.818 262 A HN 0.353 nan 8.150 nan 0.000 0.443 263 L N -2.216 118.956 121.223 -0.086 0.000 2.046 263 L HA -0.198 4.139 4.340 -0.004 0.000 0.208 263 L C 2.566 179.402 176.870 -0.056 0.000 1.077 263 L CA 1.844 56.664 54.840 -0.033 0.000 0.747 263 L CB -0.416 41.653 42.059 0.015 0.000 0.896 263 L HN 0.634 nan 8.230 nan 0.000 0.432 264 Y N 0.165 120.369 120.300 -0.160 0.000 2.293 264 Y HA -0.190 4.357 4.550 -0.004 0.000 0.291 264 Y C 2.135 177.929 175.900 -0.177 0.000 1.137 264 Y CA 1.320 59.337 58.100 -0.138 0.000 1.202 264 Y CB 0.029 38.418 38.460 -0.118 0.000 0.990 264 Y HN 0.074 nan 8.280 nan 0.000 0.537 265 L N 0.977 122.064 121.223 -0.226 0.000 2.610 265 L HA -0.025 4.312 4.340 -0.004 0.000 0.232 265 L C 0.704 177.464 176.870 -0.183 0.000 1.149 265 L CA 0.117 54.754 54.840 -0.339 0.000 0.872 265 L CB -0.776 40.831 42.059 -0.754 0.000 0.992 265 L HN 0.266 nan 8.230 nan 0.000 0.447 266 E N 1.244 121.378 120.200 -0.109 0.000 2.452 266 E HA 0.051 4.399 4.350 -0.004 0.000 0.261 266 E C -0.402 176.237 176.600 0.065 0.000 0.987 266 E CA 0.080 56.559 56.400 0.132 0.000 0.926 266 E CB 0.604 30.346 29.700 0.071 0.000 0.934 266 E HN 0.198 nan 8.360 nan 0.000 0.452 267 K N 0.000 120.470 120.400 0.117 0.000 2.780 267 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 267 K CA 0.000 56.318 56.287 0.052 0.000 0.838 267 K CB 0.000 32.541 32.500 0.068 0.000 1.064 267 K HN 0.000 nan 8.250 nan 0.000 0.543