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 1sve_1_A DATA FIRST_RESID 7 DATA SEQUENCE KKGXEQESVK EFLAKAKEDF LKKWENPAQN TAHLDQFERI KTLGTGSFGR DATA SEQUENCE VMLVKHMETG NHYAMKILDK QKVVKLKQIE HTLNEKRILQ AVNFPFLVKL DATA SEQUENCE EFSFKDNSNL YMVMEYVPGG EMFSHLRRIG RFSEPHARFY AAQIVLTFEY DATA SEQUENCE LHSLDLIYRD LKPENLLIDQ QGYIQVTDFG FAKRVKGRTW XLCGTPEYLA DATA SEQUENCE PEIILSKGYN KAVDWWALGV LIYEMAAGYP PFFADQPIQI YEKIVSGKVR DATA SEQUENCE FPSHFSSDLK DLLRNLLQVD LTKRFGNLKN GVNDIKNHKW FATTDWIAIY DATA SEQUENCE QRKVEAPFIP KFKGPGDTSN FDDYEEEEIR VXINEKCGKE FSEF 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.588 176.600 -0.019 0.000 0.988 7 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 7 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 8 K N 1.241 121.632 120.400 -0.017 0.000 2.264 8 K HA 0.578 5.125 4.320 0.379 0.000 0.277 8 K C 0.287 176.882 176.600 -0.007 0.000 1.067 8 K CA 0.200 56.478 56.287 -0.016 0.000 0.900 8 K CB 1.105 33.596 32.500 -0.017 0.000 1.124 8 K HN 0.592 nan 8.250 nan 0.000 0.469 12 Q N 1.161 120.953 119.800 -0.013 0.000 2.167 12 Q HA -0.050 4.517 4.340 0.379 0.000 0.202 12 Q C 1.553 177.548 176.000 -0.009 0.000 0.970 12 Q CA 1.424 57.213 55.803 -0.023 0.000 0.855 12 Q CB 0.073 28.793 28.738 -0.030 0.000 0.911 12 Q HN 0.199 nan 8.270 nan 0.000 0.438 13 E N -0.536 119.664 120.200 -0.000 0.000 2.208 13 E HA -0.038 4.540 4.350 0.379 0.000 0.193 13 E C 1.955 178.567 176.600 0.021 0.000 0.988 13 E CA 0.536 56.942 56.400 0.010 0.000 0.828 13 E CB -0.145 29.560 29.700 0.010 0.000 0.763 13 E HN 0.167 nan 8.360 nan 0.000 0.478 14 S N 0.104 115.815 115.700 0.017 0.000 2.356 14 S HA -0.104 4.593 4.470 0.379 0.000 0.223 14 S C 2.110 176.735 174.600 0.042 0.000 1.032 14 S CA 0.920 59.134 58.200 0.024 0.000 1.005 14 S CB -0.047 63.155 63.200 0.003 0.000 0.867 14 S HN 0.054 nan 8.310 nan 0.000 0.449 15 V N 1.434 121.359 119.914 0.018 0.000 2.295 15 V HA -0.189 4.158 4.120 0.379 0.000 0.246 15 V C 2.527 178.690 176.094 0.114 0.000 1.049 15 V CA 1.803 64.131 62.300 0.046 0.000 1.024 15 V CB -0.662 31.156 31.823 -0.008 0.000 0.648 15 V HN 0.360 nan 8.190 nan 0.000 0.447 16 K N -0.712 119.726 120.400 0.063 0.000 2.097 16 K HA -0.210 4.337 4.320 0.379 0.000 0.206 16 K C 2.169 178.806 176.600 0.062 0.000 1.049 16 K CA 1.597 57.916 56.287 0.052 0.000 0.933 16 K CB -0.434 32.081 32.500 0.024 0.000 0.717 16 K HN 0.831 nan 8.250 nan 0.000 0.442 17 E N -0.853 119.392 120.200 0.074 0.000 2.072 17 E HA -0.174 4.403 4.350 0.379 0.000 0.191 17 E C 1.929 178.587 176.600 0.096 0.000 0.985 17 E CA 1.316 57.758 56.400 0.071 0.000 0.801 17 E CB -0.251 29.489 29.700 0.067 0.000 0.750 17 E HN 0.483 nan 8.360 nan 0.000 0.452 18 F N 1.363 121.315 119.950 0.002 0.000 2.113 18 F HA -0.092 4.657 4.527 0.370 0.000 0.297 18 F C 1.935 177.766 175.800 0.052 0.000 1.103 18 F CA 1.295 59.304 58.000 0.014 0.000 1.248 18 F CB -0.134 38.846 39.000 -0.033 0.000 0.999 18 F HN -0.018 nan 8.300 nan 0.000 0.475 19 L N 0.061 121.344 121.223 0.100 0.000 2.141 19 L HA -0.153 4.414 4.340 0.379 0.000 0.209 19 L C 2.782 179.603 176.870 -0.082 0.000 1.094 19 L CA 0.979 55.819 54.840 -0.002 0.000 0.763 19 L CB -1.167 40.946 42.059 0.089 0.000 0.908 19 L HN 0.276 nan 8.230 nan 0.000 0.437 20 A N -0.352 122.442 122.820 -0.044 0.000 1.933 20 A HA -0.196 4.352 4.320 0.379 0.000 0.218 20 A C 2.432 179.980 177.584 -0.059 0.000 1.175 20 A CA 1.485 53.498 52.037 -0.040 0.000 0.628 20 A CB -0.304 18.689 19.000 -0.013 0.000 0.814 20 A HN 0.140 nan 8.150 nan 0.000 0.444 21 K N -0.046 120.296 120.400 -0.097 0.000 2.116 21 K HA 0.088 4.635 4.320 0.379 0.000 0.203 21 K C 2.120 178.643 176.600 -0.129 0.000 1.052 21 K CA 1.227 57.453 56.287 -0.101 0.000 0.952 21 K CB -0.488 31.950 32.500 -0.103 0.000 0.729 21 K HN 0.348 nan 8.250 nan 0.000 0.446 22 A N 1.168 123.841 122.820 -0.244 0.000 1.972 22 A HA -0.159 4.388 4.320 0.379 0.000 0.219 22 A C 2.132 179.715 177.584 -0.002 0.000 1.169 22 A CA 1.724 53.681 52.037 -0.134 0.000 0.635 22 A CB -0.314 18.601 19.000 -0.141 0.000 0.810 22 A HN 0.340 nan 8.150 nan 0.000 0.446 23 K N -0.228 120.144 120.400 -0.048 0.000 2.057 23 K HA -0.113 4.435 4.320 0.379 0.000 0.206 23 K C 2.136 178.793 176.600 0.096 0.000 1.050 23 K CA 1.433 57.725 56.287 0.008 0.000 0.935 23 K CB -0.096 32.378 32.500 -0.043 0.000 0.715 23 K HN 0.384 nan 8.250 nan 0.000 0.439 24 E N 0.835 121.061 120.200 0.044 0.000 2.058 24 E HA -0.193 4.384 4.350 0.379 0.000 0.194 24 E C 1.637 178.277 176.600 0.067 0.000 0.997 24 E CA 1.736 58.164 56.400 0.047 0.000 0.801 24 E CB -0.513 29.199 29.700 0.020 0.000 0.746 24 E HN 0.470 nan 8.360 nan 0.000 0.450 25 D N -0.538 119.905 120.400 0.073 0.000 2.104 25 D HA -0.127 4.740 4.640 0.379 0.000 0.194 25 D C 1.773 178.153 176.300 0.132 0.000 0.994 25 D CA 1.337 55.391 54.000 0.090 0.000 0.830 25 D CB -0.540 40.318 40.800 0.097 0.000 0.959 25 D HN 0.361 nan 8.370 nan 0.000 0.452 26 F N 1.310 121.282 119.950 0.038 0.000 2.134 26 F HA -0.117 4.637 4.527 0.377 0.000 0.299 26 F C 2.168 178.028 175.800 0.100 0.000 1.097 26 F CA 1.067 59.101 58.000 0.057 0.000 1.264 26 F CB -0.320 38.669 39.000 -0.018 0.000 1.001 26 F HN -0.121 nan 8.300 nan 0.000 0.479 27 L N 0.193 121.418 121.223 0.002 0.000 2.046 27 L HA -0.225 4.342 4.340 0.379 0.000 0.208 27 L C 2.473 179.327 176.870 -0.026 0.000 1.077 27 L CA 1.571 56.395 54.840 -0.027 0.000 0.747 27 L CB -0.699 41.415 42.059 0.092 0.000 0.896 27 L HN 0.086 nan 8.230 nan 0.000 0.432 28 K N 0.213 120.605 120.400 -0.014 0.000 2.044 28 K HA -0.217 4.330 4.320 0.379 0.000 0.210 28 K C 2.113 178.682 176.600 -0.052 0.000 1.049 28 K CA 1.611 57.888 56.287 -0.018 0.000 0.927 28 K CB -0.046 32.453 32.500 -0.002 0.000 0.713 28 K HN 0.203 nan 8.250 nan 0.000 0.443 29 K N -0.545 119.806 120.400 -0.081 0.000 2.228 29 K HA -0.098 4.450 4.320 0.379 0.000 0.202 29 K C 1.772 178.287 176.600 -0.142 0.000 1.051 29 K CA 0.620 56.849 56.287 -0.097 0.000 0.960 29 K CB -0.011 32.452 32.500 -0.063 0.000 0.743 29 K HN 0.372 nan 8.250 nan 0.000 0.458 30 W N 2.219 123.246 121.300 -0.456 0.000 2.381 30 W HA -0.158 4.728 4.660 0.377 0.000 0.301 30 W C 0.975 177.357 176.519 -0.229 0.000 1.205 30 W CA 1.259 58.323 57.345 -0.468 0.000 1.285 30 W CB 0.317 29.334 29.460 -0.738 0.000 1.133 30 W HN 0.013 nan 8.180 nan 0.000 0.521 31 E N -0.239 119.843 120.200 -0.197 0.000 2.318 31 E HA -0.088 4.489 4.350 0.379 0.000 0.193 31 E C 0.108 176.594 176.600 -0.190 0.000 0.998 31 E CA 0.574 56.842 56.400 -0.221 0.000 0.859 31 E CB -0.406 29.261 29.700 -0.056 0.000 0.812 31 E HN 0.106 nan 8.360 nan 0.000 0.492 32 N N 1.342 119.952 118.700 -0.150 0.000 2.844 32 N HA 0.181 5.148 4.740 0.379 0.000 0.268 32 N C -2.840 172.599 175.510 -0.118 0.000 1.574 32 N CA -1.966 51.014 53.050 -0.117 0.000 0.838 32 N CB 0.738 39.183 38.487 -0.070 0.000 1.177 32 N HN -0.203 nan 8.380 nan 0.000 0.495 33 P HA 0.212 nan 4.420 nan 0.000 0.271 33 P C -0.674 176.568 177.300 -0.098 0.000 1.218 33 P CA -0.406 62.608 63.100 -0.142 0.000 0.780 33 P CB 0.742 32.325 31.700 -0.196 0.000 0.901 34 A N 3.118 125.892 122.820 -0.078 0.000 2.477 34 A HA 0.236 4.783 4.320 0.379 0.000 0.246 34 A C -0.060 177.496 177.584 -0.046 0.000 1.078 34 A CA 0.180 52.191 52.037 -0.044 0.000 0.770 34 A CB -0.226 18.758 19.000 -0.026 0.000 1.011 34 A HN 0.571 nan 8.150 nan 0.000 0.494 35 Q N 0.700 120.500 119.800 0.000 0.000 2.347 35 Q HA 0.381 4.948 4.340 0.379 0.000 0.271 35 Q C -0.738 175.323 176.000 0.102 0.000 1.064 35 Q CA -0.773 55.052 55.803 0.036 0.000 0.800 35 Q CB 1.713 30.474 28.738 0.038 0.000 1.304 35 Q HN 0.896 nan 8.270 nan 0.000 0.438 36 N N 0.322 119.129 118.700 0.178 0.000 2.746 36 N HA -0.157 4.810 4.740 0.379 0.000 0.250 36 N C 0.066 175.682 175.510 0.177 0.000 1.055 36 N CA 1.133 54.311 53.050 0.214 0.000 0.699 36 N CB -0.655 37.928 38.487 0.159 0.000 0.919 36 N HN 0.739 nan 8.380 nan 0.000 0.548 37 T N -3.297 111.396 114.554 0.232 0.000 3.107 37 T HA 0.629 5.207 4.350 0.379 0.000 0.249 37 T C 0.663 175.474 174.700 0.185 0.000 1.096 37 T CA 0.514 62.755 62.100 0.236 0.000 1.012 37 T CB 0.471 69.526 68.868 0.311 0.000 0.977 37 T HN 0.562 nan 8.240 nan 0.000 0.527 38 A N 0.120 122.977 122.820 0.063 0.000 2.493 38 A HA 0.678 5.226 4.320 0.379 0.000 0.300 38 A C -1.667 175.539 177.584 -0.629 0.000 1.152 38 A CA -0.927 50.963 52.037 -0.246 0.000 0.643 38 A CB 0.951 19.779 19.000 -0.287 0.000 1.316 38 A HN 0.400 nan 8.150 nan 0.000 0.469 39 H N -0.114 118.436 119.070 -0.867 0.000 2.895 39 H HA 0.416 5.199 4.556 0.379 0.000 0.373 39 H C 0.370 175.216 175.328 -0.802 0.000 1.174 39 H CA -0.331 55.136 56.048 -0.968 0.000 1.144 39 H CB 1.957 31.451 29.762 -0.445 0.000 1.793 39 H HN 0.609 nan 8.280 nan 0.000 0.551 40 L N 1.912 122.629 121.223 -0.844 0.000 2.021 40 L HA -0.247 4.320 4.340 0.379 0.000 0.215 40 L C 1.084 178.019 176.870 0.107 0.000 1.074 40 L CA 2.687 57.404 54.840 -0.204 0.000 0.760 40 L CB -0.258 41.659 42.059 -0.237 0.000 0.889 40 L HN 0.710 nan 8.230 nan 0.000 0.433 41 D N -2.233 118.273 120.400 0.176 0.000 2.325 41 D HA -0.117 4.750 4.640 0.379 0.000 0.234 41 D C 1.507 177.764 176.300 -0.072 0.000 1.122 41 D CA 0.101 54.147 54.000 0.077 0.000 0.850 41 D CB -0.061 40.775 40.800 0.061 0.000 0.921 41 D HN 0.412 nan 8.370 nan 0.000 0.513 42 Q N -0.584 119.106 119.800 -0.183 0.000 2.444 42 Q HA 0.135 4.703 4.340 0.379 0.000 0.206 42 Q C -0.547 175.056 176.000 -0.661 0.000 0.948 42 Q CA 0.336 55.831 55.803 -0.513 0.000 0.946 42 Q CB 0.200 28.498 28.738 -0.733 0.000 1.027 42 Q HN 0.352 nan 8.270 nan 0.000 0.513 43 F N 0.314 120.244 119.950 -0.034 0.000 2.539 43 F HA 0.275 5.030 4.527 0.379 0.000 0.318 43 F C 0.083 175.894 175.800 0.018 0.000 1.135 43 F CA -1.114 56.907 58.000 0.034 0.000 0.915 43 F CB 1.586 40.645 39.000 0.098 0.000 1.176 43 F HN -0.183 nan 8.300 nan 0.000 0.440 44 E N 3.367 123.672 120.200 0.175 0.000 2.289 44 E HA 0.290 4.867 4.350 0.379 0.000 0.278 44 E C -0.599 176.086 176.600 0.141 0.000 1.032 44 E CA -0.524 55.943 56.400 0.112 0.000 0.854 44 E CB 0.802 30.532 29.700 0.051 0.000 1.046 44 E HN 0.588 nan 8.360 nan 0.000 0.409 45 R N 4.459 125.025 120.500 0.109 0.000 2.229 45 R HA 0.292 4.860 4.340 0.379 0.000 0.332 45 R C 0.535 176.875 176.300 0.067 0.000 0.989 45 R CA -0.111 56.044 56.100 0.092 0.000 0.842 45 R CB 0.817 31.169 30.300 0.086 0.000 1.119 45 R HN 0.618 nan 8.270 nan 0.000 0.456 46 I N 1.319 121.922 120.570 0.056 0.000 2.726 46 I HA 0.130 4.528 4.170 0.379 0.000 0.243 46 I C 0.377 176.512 176.117 0.030 0.000 1.082 46 I CA 0.398 61.725 61.300 0.045 0.000 1.447 46 I CB 0.322 38.353 38.000 0.051 0.000 1.250 46 I HN 0.299 nan 8.210 nan 0.000 0.453 47 K N 0.095 120.499 120.400 0.007 0.000 2.557 47 K HA 0.297 4.844 4.320 0.379 0.000 0.257 47 K C -1.220 175.369 176.600 -0.017 0.000 0.933 47 K CA -0.449 55.843 56.287 0.008 0.000 0.820 47 K CB 2.001 34.505 32.500 0.008 0.000 1.330 47 K HN -0.167 nan 8.250 nan 0.000 0.432 48 T N 4.564 119.126 114.554 0.013 0.000 2.752 48 T HA 0.189 4.766 4.350 0.379 0.000 0.295 48 T C 1.182 175.859 174.700 -0.039 0.000 0.923 48 T CA -0.099 61.982 62.100 -0.031 0.000 1.112 48 T CB 0.259 69.116 68.868 -0.018 0.000 0.884 48 T HN 0.449 nan 8.240 nan 0.000 0.525 49 L N 2.646 123.777 121.223 -0.152 0.000 2.509 49 L HA 0.373 4.940 4.340 0.379 0.000 0.222 49 L C 1.354 178.146 176.870 -0.131 0.000 1.123 49 L CA -0.121 54.597 54.840 -0.204 0.000 0.856 49 L CB -0.112 41.688 42.059 -0.432 0.000 0.985 49 L HN 0.787 nan 8.230 nan 0.000 0.456 50 G N -0.731 107.817 108.800 -0.420 0.000 2.328 50 G HA2 0.400 4.588 3.960 0.379 0.000 0.295 50 G HA3 0.400 4.588 3.960 0.379 0.000 0.295 50 G C -1.137 173.425 174.900 -0.564 0.000 1.413 50 G CA 0.003 44.706 45.100 -0.661 0.000 0.817 50 G HN -0.084 nan 8.290 nan 0.000 0.546 51 T N -2.561 111.716 114.554 -0.462 0.000 2.864 51 T HA 0.965 5.542 4.350 0.379 0.000 0.289 51 T C 0.296 174.907 174.700 -0.148 0.000 1.082 51 T CA 0.096 62.046 62.100 -0.250 0.000 1.009 51 T CB 1.964 70.711 68.868 -0.201 0.000 1.234 51 T HN 2.190 nan 8.240 nan 0.000 0.526 52 G N -0.414 108.306 108.800 -0.133 0.000 2.682 52 G HA2 0.487 4.674 3.960 0.379 0.000 0.303 52 G HA3 0.487 4.674 3.960 0.379 0.000 0.303 52 G C 0.410 175.177 174.900 -0.221 0.000 1.341 52 G CA -0.160 44.847 45.100 -0.154 0.000 0.784 52 G HN 0.720 nan 8.290 nan 0.000 0.497 53 S N -0.568 114.890 115.700 -0.404 0.000 2.423 53 S HA 0.009 4.707 4.470 0.379 0.000 0.231 53 S C 1.103 175.377 174.600 -0.544 0.000 1.014 53 S CA 1.302 59.159 58.200 -0.571 0.000 0.965 53 S CB -0.224 62.443 63.200 -0.888 0.000 0.785 53 S HN 0.386 nan 8.310 nan 0.000 0.495 54 F N 0.651 120.569 119.950 -0.054 0.000 2.706 54 F HA 0.563 5.316 4.527 0.377 0.000 0.313 54 F C 1.264 176.993 175.800 -0.119 0.000 1.096 54 F CA -0.409 57.541 58.000 -0.083 0.000 1.219 54 F CB 0.340 39.282 39.000 -0.098 0.000 1.051 54 F HN 0.290 nan 8.300 nan 0.000 0.568 55 G N 0.650 109.448 108.800 -0.003 0.000 2.441 55 G HA2 0.453 4.640 3.960 0.379 0.000 0.225 55 G HA3 0.453 4.640 3.960 0.379 0.000 0.225 55 G C -1.410 173.437 174.900 -0.088 0.000 1.200 55 G CA -0.890 44.176 45.100 -0.057 0.000 0.947 55 G HN 0.114 nan 8.290 nan 0.000 0.484 56 R N -1.296 119.144 120.500 -0.101 0.000 2.781 56 R HA 0.763 5.331 4.340 0.379 0.000 0.269 56 R C -1.778 174.460 176.300 -0.104 0.000 1.025 56 R CA -0.733 55.295 56.100 -0.121 0.000 0.914 56 R CB 1.582 31.809 30.300 -0.121 0.000 1.236 56 R HN 0.599 nan 8.270 nan 0.000 0.465 57 V N 1.987 121.834 119.914 -0.113 0.000 2.513 57 V HA 0.502 4.849 4.120 0.379 0.000 0.299 57 V C 0.017 176.060 176.094 -0.085 0.000 1.035 57 V CA -0.671 61.585 62.300 -0.072 0.000 0.889 57 V CB 1.587 33.386 31.823 -0.040 0.000 0.988 57 V HN 0.625 nan 8.190 nan 0.000 0.440 58 M N 4.490 124.059 119.600 -0.053 0.000 2.465 58 M HA 0.477 5.184 4.480 0.379 0.000 0.316 58 M C -0.724 175.543 176.300 -0.054 0.000 1.121 58 M CA -0.700 54.569 55.300 -0.052 0.000 0.934 58 M CB 2.263 34.854 32.600 -0.016 0.000 1.692 58 M HN 0.432 nan 8.290 nan 0.000 0.444 59 L N 4.195 125.351 121.223 -0.112 0.000 2.485 59 L HA 0.410 4.978 4.340 0.379 0.000 0.275 59 L C -0.675 176.187 176.870 -0.013 0.000 1.207 59 L CA 0.169 54.913 54.840 -0.160 0.000 0.855 59 L CB 0.651 42.527 42.059 -0.305 0.000 1.114 59 L HN 0.699 nan 8.230 nan 0.000 0.485 60 V N 2.124 122.080 119.914 0.070 0.000 3.159 60 V HA 0.572 4.920 4.120 0.379 0.000 0.308 60 V C -0.950 175.249 176.094 0.175 0.000 1.190 60 V CA -1.187 61.209 62.300 0.160 0.000 1.037 60 V CB 2.084 34.024 31.823 0.195 0.000 1.060 60 V HN 0.801 nan 8.190 nan 0.000 0.437 61 K N 1.193 121.676 120.400 0.139 0.000 2.394 61 K HA 0.444 4.991 4.320 0.379 0.000 0.260 61 K C -0.927 175.775 176.600 0.171 0.000 0.967 61 K CA -0.756 55.498 56.287 -0.055 0.000 0.855 61 K CB 0.749 33.116 32.500 -0.221 0.000 1.101 61 K HN 1.043 nan 8.250 nan 0.000 0.433 62 H N 4.957 124.116 119.070 0.149 0.000 3.215 62 H HA 0.014 4.799 4.556 0.382 0.000 0.253 62 H C 1.024 176.275 175.328 -0.128 0.000 1.102 62 H CA 0.638 56.673 56.048 -0.022 0.000 1.482 62 H CB 0.346 30.249 29.762 0.234 0.000 1.542 62 H HN 0.715 nan 8.280 nan 0.000 0.498 63 M N 2.861 122.239 119.600 -0.370 0.000 2.195 63 M HA -0.220 4.487 4.480 0.379 0.000 0.260 63 M C 1.868 177.984 176.300 -0.307 0.000 1.066 63 M CA 2.300 57.429 55.300 -0.285 0.000 1.089 63 M CB 0.020 32.469 32.600 -0.251 0.000 1.377 63 M HN 0.810 nan 8.290 nan 0.000 0.411 64 E N -1.432 118.471 120.200 -0.496 0.000 2.340 64 E HA -0.051 4.527 4.350 0.379 0.000 0.194 64 E C 1.530 178.036 176.600 -0.157 0.000 0.996 64 E CA 1.339 57.550 56.400 -0.315 0.000 0.869 64 E CB -0.217 29.292 29.700 -0.318 0.000 0.835 64 E HN 0.492 nan 8.360 nan 0.000 0.493 65 T N -3.668 110.838 114.554 -0.080 0.000 3.014 65 T HA 0.352 4.929 4.350 0.379 0.000 0.250 65 T C 1.735 176.468 174.700 0.054 0.000 1.060 65 T CA 0.240 62.394 62.100 0.090 0.000 1.040 65 T CB 0.463 69.510 68.868 0.297 0.000 0.971 65 T HN 0.385 nan 8.240 nan 0.000 0.497 66 G N 1.960 110.760 108.800 0.000 0.000 2.189 66 G HA2 -0.280 3.908 3.960 0.379 0.000 0.267 66 G HA3 -0.280 3.908 3.960 0.379 0.000 0.267 66 G C 0.067 174.924 174.900 -0.073 0.000 0.975 66 G CA 0.080 45.155 45.100 -0.043 0.000 0.644 66 G HN 0.610 nan 8.290 nan 0.000 0.537 67 N N 0.557 119.249 118.700 -0.013 0.000 2.482 67 N HA 0.373 5.341 4.740 0.379 0.000 0.260 67 N C 0.076 175.373 175.510 -0.355 0.000 1.236 67 N CA 0.163 53.130 53.050 -0.139 0.000 0.938 67 N CB 0.306 38.693 38.487 -0.167 0.000 1.128 67 N HN 0.452 nan 8.380 nan 0.000 0.448 68 H N 0.427 119.329 119.070 -0.280 0.000 2.487 68 H HA 0.381 5.164 4.556 0.377 0.000 0.333 68 H C -0.602 174.483 175.328 -0.405 0.000 1.114 68 H CA 0.124 56.042 56.048 -0.217 0.000 1.310 68 H CB 0.579 30.283 29.762 -0.098 0.000 1.462 68 H HN 0.423 nan 8.280 nan 0.000 0.516 69 Y N -0.266 120.193 120.300 0.266 0.000 2.638 69 Y HA 0.603 5.375 4.550 0.371 0.000 0.339 69 Y C -0.491 175.503 175.900 0.156 0.000 1.084 69 Y CA -1.365 56.882 58.100 0.246 0.000 1.068 69 Y CB 1.511 40.118 38.460 0.245 0.000 1.294 69 Y HN 0.684 nan 8.280 nan 0.000 0.480 70 A N 2.295 125.333 122.820 0.364 0.000 2.287 70 A HA 0.691 5.239 4.320 0.379 0.000 0.317 70 A C -0.936 176.722 177.584 0.122 0.000 1.220 70 A CA -0.646 51.513 52.037 0.204 0.000 0.835 70 A CB 0.485 19.635 19.000 0.250 0.000 1.180 70 A HN 0.769 nan 8.150 nan 0.000 0.500 71 M N 3.806 123.430 119.600 0.040 0.000 2.114 71 M HA 0.381 5.089 4.480 0.379 0.000 0.332 71 M C -0.450 175.839 176.300 -0.018 0.000 1.014 71 M CA -0.413 54.874 55.300 -0.021 0.000 0.956 71 M CB 0.800 33.343 32.600 -0.095 0.000 1.551 71 M HN 0.691 nan 8.290 nan 0.000 0.427 72 K N 4.979 125.366 120.400 -0.022 0.000 2.218 72 K HA 0.519 5.066 4.320 0.379 0.000 0.276 72 K C -1.499 175.022 176.600 -0.132 0.000 1.022 72 K CA -0.254 56.002 56.287 -0.052 0.000 0.946 72 K CB 0.761 33.249 32.500 -0.019 0.000 1.000 72 K HN 0.756 nan 8.250 nan 0.000 0.468 73 I N 5.548 126.006 120.570 -0.187 0.000 2.447 73 I HA 0.281 4.679 4.170 0.379 0.000 0.287 73 I C -0.882 175.033 176.117 -0.337 0.000 1.023 73 I CA -0.544 60.530 61.300 -0.377 0.000 1.083 73 I CB 1.510 39.347 38.000 -0.271 0.000 1.245 73 I HN 0.372 nan 8.210 nan 0.000 0.434 74 L N 4.740 125.686 121.223 -0.462 0.000 2.346 74 L HA 0.503 5.070 4.340 0.379 0.000 0.276 74 L C -0.418 176.210 176.870 -0.403 0.000 1.006 74 L CA -0.721 53.920 54.840 -0.332 0.000 0.817 74 L CB 1.803 43.664 42.059 -0.330 0.000 1.272 74 L HN 0.534 nan 8.230 nan 0.000 0.421 75 D N 3.038 123.290 120.400 -0.247 0.000 2.380 75 D HA 0.095 4.963 4.640 0.379 0.000 0.230 75 D C 0.815 176.938 176.300 -0.296 0.000 1.154 75 D CA -0.165 53.694 54.000 -0.235 0.000 0.859 75 D CB 1.150 41.889 40.800 -0.103 0.000 1.045 75 D HN 0.467 nan 8.370 nan 0.000 0.495 76 K N 2.458 122.619 120.400 -0.399 0.000 2.077 76 K HA -0.260 4.287 4.320 0.379 0.000 0.213 76 K C 1.783 178.306 176.600 -0.129 0.000 1.051 76 K CA 1.545 57.585 56.287 -0.412 0.000 0.929 76 K CB 0.095 32.381 32.500 -0.357 0.000 0.715 76 K HN 0.569 nan 8.250 nan 0.000 0.451 77 Q N 0.542 120.290 119.800 -0.086 0.000 2.124 77 Q HA -0.145 4.423 4.340 0.379 0.000 0.202 77 Q C 2.023 177.999 176.000 -0.040 0.000 0.977 77 Q CA 1.398 57.183 55.803 -0.030 0.000 0.850 77 Q CB 0.020 28.746 28.738 -0.020 0.000 0.901 77 Q HN 0.266 nan 8.270 nan 0.000 0.429 78 K N -0.269 120.097 120.400 -0.058 0.000 2.097 78 K HA -0.086 4.462 4.320 0.379 0.000 0.205 78 K C 2.021 178.500 176.600 -0.201 0.000 1.050 78 K CA 0.902 57.187 56.287 -0.004 0.000 0.938 78 K CB 0.115 32.702 32.500 0.146 0.000 0.718 78 K HN 0.019 nan 8.250 nan 0.000 0.442 79 V N 0.815 120.439 119.914 -0.482 0.000 2.295 79 V HA -0.228 4.119 4.120 0.379 0.000 0.246 79 V C 2.211 178.127 176.094 -0.296 0.000 1.049 79 V CA 1.488 63.298 62.300 -0.816 0.000 1.024 79 V CB -0.285 31.200 31.823 -0.565 0.000 0.648 79 V HN 0.074 nan 8.190 nan 0.000 0.447 80 V N -0.395 119.469 119.914 -0.083 0.000 2.295 80 V HA -0.305 4.042 4.120 0.379 0.000 0.246 80 V C 2.427 178.499 176.094 -0.037 0.000 1.049 80 V CA 2.173 64.448 62.300 -0.041 0.000 1.024 80 V CB -0.701 31.121 31.823 -0.002 0.000 0.648 80 V HN 0.498 nan 8.190 nan 0.000 0.447 81 K N -0.620 119.768 120.400 -0.019 0.000 2.152 81 K HA -0.116 4.432 4.320 0.379 0.000 0.206 81 K C 1.666 178.291 176.600 0.041 0.000 1.048 81 K CA 1.350 57.647 56.287 0.017 0.000 0.933 81 K CB -0.120 32.403 32.500 0.039 0.000 0.721 81 K HN 0.354 nan 8.250 nan 0.000 0.447 82 L N 0.211 121.467 121.223 0.056 0.000 2.667 82 L HA 0.107 4.674 4.340 0.379 0.000 0.232 82 L C -0.187 176.739 176.870 0.094 0.000 1.138 82 L CA 0.119 55.036 54.840 0.129 0.000 0.921 82 L CB 0.228 42.477 42.059 0.318 0.000 1.180 82 L HN 0.064 nan 8.230 nan 0.000 0.487 83 K N -0.651 119.759 120.400 0.016 0.000 3.129 83 K HA -0.218 4.329 4.320 0.379 0.000 0.273 83 K C 0.331 176.912 176.600 -0.031 0.000 1.123 83 K CA 0.266 56.545 56.287 -0.013 0.000 0.800 83 K CB -1.175 31.328 32.500 0.005 0.000 1.238 83 K HN 0.212 nan 8.250 nan 0.000 0.492 84 Q N -0.219 119.561 119.800 -0.034 0.000 2.189 84 Q HA 0.268 4.835 4.340 0.379 0.000 0.221 84 Q C 1.410 177.387 176.000 -0.038 0.000 0.848 84 Q CA 0.041 55.842 55.803 -0.004 0.000 1.007 84 Q CB 0.239 29.067 28.738 0.150 0.000 1.116 84 Q HN 0.480 nan 8.270 nan 0.000 0.481 85 I N 0.239 120.765 120.570 -0.073 0.000 2.127 85 I HA -0.311 4.086 4.170 0.379 0.000 0.241 85 I C 2.198 178.317 176.117 0.003 0.000 1.075 85 I CA 1.447 62.717 61.300 -0.050 0.000 1.334 85 I CB 0.109 37.956 38.000 -0.254 0.000 1.040 85 I HN 0.188 nan 8.210 nan 0.000 0.405 86 E N 0.130 120.287 120.200 -0.072 0.000 2.152 86 E HA -0.188 4.389 4.350 0.379 0.000 0.192 86 E C 2.023 178.694 176.600 0.118 0.000 0.983 86 E CA 1.303 57.695 56.400 -0.014 0.000 0.818 86 E CB -0.090 29.572 29.700 -0.063 0.000 0.758 86 E HN 0.551 nan 8.360 nan 0.000 0.467 87 H N -1.411 117.717 119.070 0.096 0.000 2.357 87 H HA -0.082 4.703 4.556 0.381 0.000 0.301 87 H C 2.145 177.524 175.328 0.086 0.000 1.082 87 H CA 1.556 57.654 56.048 0.084 0.000 1.342 87 H CB 0.054 29.837 29.762 0.035 0.000 1.389 87 H HN 0.304 nan 8.280 nan 0.000 0.511 88 T N -0.711 113.981 114.554 0.230 0.000 2.985 88 T HA -0.042 4.535 4.350 0.379 0.000 0.266 88 T C 2.027 176.897 174.700 0.284 0.000 1.076 88 T CA 0.433 62.662 62.100 0.216 0.000 1.135 88 T CB -0.347 68.614 68.868 0.154 0.000 0.890 88 T HN 0.207 nan 8.240 nan 0.000 0.480 89 L N 1.127 122.517 121.223 0.278 0.000 2.027 89 L HA -0.069 4.498 4.340 0.379 0.000 0.206 89 L C 2.937 179.911 176.870 0.173 0.000 1.074 89 L CA 1.340 56.322 54.840 0.237 0.000 0.745 89 L CB -0.758 41.399 42.059 0.163 0.000 0.898 89 L HN 0.274 nan 8.230 nan 0.000 0.433 90 N N 0.096 118.924 118.700 0.212 0.000 2.069 90 N HA -0.255 4.712 4.740 0.379 0.000 0.191 90 N C 1.725 177.390 175.510 0.259 0.000 1.031 90 N CA 1.447 54.658 53.050 0.267 0.000 0.852 90 N CB -0.247 38.423 38.487 0.305 0.000 1.018 90 N HN 0.407 nan 8.380 nan 0.000 0.423 91 E N 1.087 121.425 120.200 0.231 0.000 2.049 91 E HA -0.235 4.342 4.350 0.379 0.000 0.198 91 E C 1.947 178.639 176.600 0.152 0.000 1.007 91 E CA 1.340 57.877 56.400 0.227 0.000 0.809 91 E CB 0.051 29.869 29.700 0.197 0.000 0.749 91 E HN 0.177 nan 8.360 nan 0.000 0.450 92 K N 0.852 121.301 120.400 0.082 0.000 2.031 92 K HA -0.179 4.368 4.320 0.379 0.000 0.205 92 K C 2.344 178.900 176.600 -0.074 0.000 1.049 92 K CA 1.255 57.493 56.287 -0.082 0.000 0.939 92 K CB -0.282 31.973 32.500 -0.409 0.000 0.717 92 K HN 0.025 nan 8.250 nan 0.000 0.438 93 R N 0.687 121.169 120.500 -0.030 0.000 2.083 93 R HA -0.084 4.483 4.340 0.379 0.000 0.237 93 R C 2.459 178.881 176.300 0.203 0.000 1.137 93 R CA 1.746 57.843 56.100 -0.004 0.000 0.951 93 R CB -0.291 29.962 30.300 -0.078 0.000 0.851 93 R HN 0.242 nan 8.270 nan 0.000 0.434 94 I N 0.444 121.217 120.570 0.339 0.000 2.226 94 I HA -0.292 4.106 4.170 0.379 0.000 0.245 94 I C 2.374 178.610 176.117 0.200 0.000 1.100 94 I CA 1.080 62.629 61.300 0.416 0.000 1.374 94 I CB -0.178 38.076 38.000 0.423 0.000 1.057 94 I HN 0.316 nan 8.210 nan 0.000 0.413 95 L N 0.586 121.824 121.223 0.024 0.000 2.131 95 L HA -0.200 4.367 4.340 0.379 0.000 0.206 95 L C 2.596 179.429 176.870 -0.060 0.000 1.087 95 L CA 1.101 55.847 54.840 -0.158 0.000 0.767 95 L CB -0.172 41.763 42.059 -0.206 0.000 0.917 95 L HN 0.366 nan 8.230 nan 0.000 0.441 96 Q N -0.695 119.089 119.800 -0.027 0.000 2.436 96 Q HA -0.037 4.531 4.340 0.379 0.000 0.209 96 Q C 1.592 177.606 176.000 0.023 0.000 0.965 96 Q CA 1.363 57.150 55.803 -0.027 0.000 0.910 96 Q CB -0.340 28.359 28.738 -0.066 0.000 0.980 96 Q HN 0.335 nan 8.270 nan 0.000 0.491 97 A N 0.761 123.637 122.820 0.093 0.000 2.044 97 A HA 0.310 4.857 4.320 0.379 0.000 0.213 97 A C 1.050 178.833 177.584 0.332 0.000 1.169 97 A CA 0.373 52.494 52.037 0.140 0.000 0.724 97 A CB -0.196 18.841 19.000 0.061 0.000 0.840 97 A HN 0.349 nan 8.150 nan 0.000 0.463 98 V N -1.767 118.351 119.914 0.339 0.000 3.336 98 V HA 0.652 4.999 4.120 0.379 0.000 0.304 98 V C -0.361 175.902 176.094 0.281 0.000 1.073 98 V CA -0.477 62.071 62.300 0.414 0.000 1.074 98 V CB 1.200 33.246 31.823 0.372 0.000 1.161 98 V HN 0.381 nan 8.190 nan 0.000 0.460 99 N N 0.700 119.582 118.700 0.303 0.000 3.261 99 N HA 0.400 5.368 4.740 0.379 0.000 0.227 99 N C -1.865 173.671 175.510 0.043 0.000 1.338 99 N CA -0.279 52.858 53.050 0.146 0.000 0.833 99 N CB 0.893 39.471 38.487 0.151 0.000 1.606 99 N HN 0.825 nan 8.380 nan 0.000 0.649 100 F N 3.500 123.291 119.950 -0.264 0.000 2.631 100 F HA 0.592 5.335 4.527 0.360 0.000 0.308 100 F C -1.790 173.805 175.800 -0.342 0.000 1.097 100 F CA -1.813 55.953 58.000 -0.390 0.000 0.952 100 F CB 2.076 40.702 39.000 -0.624 0.000 1.307 100 F HN 0.192 nan 8.300 nan 0.000 0.450 101 P HA -0.039 nan 4.420 nan 0.000 0.225 101 P C 0.237 177.058 177.300 -0.799 0.000 1.148 101 P CA 1.395 63.861 63.100 -1.057 0.000 0.779 101 P CB -0.004 30.667 31.700 -1.716 0.000 0.780 102 F N -1.704 118.186 119.950 -0.100 0.000 2.698 102 F HA 0.299 4.872 4.527 0.078 0.000 0.304 102 F C 0.589 176.486 175.800 0.162 0.000 1.108 102 F CA -0.723 57.317 58.000 0.066 0.000 1.263 102 F CB -0.366 38.706 39.000 0.119 0.000 1.013 102 F HN -0.252 nan 8.300 nan 0.000 0.532 103 L N 0.578 121.957 121.223 0.260 0.000 2.322 103 L HA 0.445 5.013 4.340 0.379 0.000 0.281 103 L C 0.147 177.114 176.870 0.162 0.000 1.014 103 L CA -1.124 53.876 54.840 0.266 0.000 0.815 103 L CB 2.060 44.285 42.059 0.277 0.000 1.247 103 L HN -0.258 nan 8.230 nan 0.000 0.421 104 V N 3.234 123.260 119.914 0.187 0.000 2.584 104 V HA -0.085 4.262 4.120 0.379 0.000 0.303 104 V C 0.571 176.705 176.094 0.067 0.000 1.035 104 V CA 0.208 62.590 62.300 0.136 0.000 1.172 104 V CB 0.688 32.617 31.823 0.176 0.000 0.896 104 V HN 0.724 nan 8.190 nan 0.000 0.486 105 K N 6.525 126.958 120.400 0.055 0.000 2.412 105 K HA 0.243 4.790 4.320 0.379 0.000 0.281 105 K C -0.160 176.443 176.600 0.004 0.000 1.027 105 K CA -0.392 55.906 56.287 0.018 0.000 0.989 105 K CB 1.029 33.539 32.500 0.016 0.000 0.935 105 K HN 0.650 nan 8.250 nan 0.000 0.475 106 L N 3.559 124.760 121.223 -0.037 0.000 2.268 106 L HA 0.232 4.799 4.340 0.379 0.000 0.289 106 L C 1.200 177.990 176.870 -0.133 0.000 1.064 106 L CA 0.531 55.336 54.840 -0.058 0.000 0.824 106 L CB 0.523 42.545 42.059 -0.061 0.000 1.202 106 L HN 0.644 nan 8.230 nan 0.000 0.433 107 E N 4.236 124.304 120.200 -0.221 0.000 2.060 107 E HA 0.082 4.660 4.350 0.379 0.000 0.189 107 E C -0.399 175.743 176.600 -0.762 0.000 0.974 107 E CA 1.118 57.181 56.400 -0.562 0.000 0.808 107 E CB 0.127 29.336 29.700 -0.819 0.000 0.768 107 E HN 0.479 nan 8.360 nan 0.000 0.453 108 F N -0.461 119.443 119.950 -0.078 0.000 2.613 108 F HA 0.372 5.130 4.527 0.385 0.000 0.314 108 F C 0.012 175.857 175.800 0.075 0.000 1.075 108 F CA -1.044 56.971 58.000 0.027 0.000 0.945 108 F CB 1.989 41.048 39.000 0.099 0.000 1.310 108 F HN -0.270 nan 8.300 nan 0.000 0.467 109 S N 1.618 117.542 115.700 0.373 0.000 2.537 109 S HA 0.920 5.617 4.470 0.379 0.000 0.270 109 S C -1.392 173.487 174.600 0.466 0.000 1.142 109 S CA -0.630 57.730 58.200 0.268 0.000 0.870 109 S CB 2.045 65.269 63.200 0.039 0.000 1.112 109 S HN 1.001 nan 8.310 nan 0.000 0.466 110 F N -0.885 119.288 119.950 0.372 0.000 2.926 110 F HA 0.820 5.574 4.527 0.378 0.000 0.321 110 F C -1.657 174.365 175.800 0.370 0.000 1.168 110 F CA -1.026 57.159 58.000 0.308 0.000 0.890 110 F CB 0.824 39.898 39.000 0.122 0.000 1.357 110 F HN 0.912 nan 8.300 nan 0.000 0.468 111 K N 0.020 120.684 120.400 0.440 0.000 2.536 111 K HA 0.730 5.277 4.320 0.379 0.000 0.269 111 K C -2.221 174.541 176.600 0.271 0.000 0.965 111 K CA -0.640 55.789 56.287 0.238 0.000 0.860 111 K CB 3.008 35.507 32.500 -0.001 0.000 1.423 111 K HN 0.835 nan 8.250 nan 0.000 0.438 112 D N -0.411 120.121 120.400 0.220 0.000 2.846 112 D HA 0.158 5.026 4.640 0.379 0.000 0.273 112 D C 0.208 176.550 176.300 0.070 0.000 1.145 112 D CA -0.641 53.442 54.000 0.140 0.000 1.091 112 D CB 0.087 40.966 40.800 0.131 0.000 1.364 112 D HN 0.656 nan 8.370 nan 0.000 0.613 113 N N -1.174 117.561 118.700 0.058 0.000 2.272 113 N HA -0.104 4.863 4.740 0.379 0.000 0.185 113 N C 0.835 176.343 175.510 -0.005 0.000 1.014 113 N CA 1.464 54.532 53.050 0.031 0.000 0.870 113 N CB 0.015 38.523 38.487 0.034 0.000 0.975 113 N HN 0.326 nan 8.380 nan 0.000 0.433 114 S N -1.158 114.530 115.700 -0.020 0.000 2.554 114 S HA 0.206 4.904 4.470 0.379 0.000 0.227 114 S C 0.101 174.585 174.600 -0.193 0.000 1.050 114 S CA -0.395 57.759 58.200 -0.077 0.000 0.927 114 S CB 0.535 63.708 63.200 -0.044 0.000 0.859 114 S HN 0.187 nan 8.310 nan 0.000 0.494 115 N N 0.979 119.536 118.700 -0.239 0.000 2.321 115 N HA 0.572 5.540 4.740 0.379 0.000 0.290 115 N C -1.515 173.577 175.510 -0.697 0.000 1.212 115 N CA -0.513 52.215 53.050 -0.536 0.000 0.767 115 N CB 1.666 39.698 38.487 -0.759 0.000 1.494 115 N HN 0.073 nan 8.380 nan 0.000 0.479 116 L N 1.011 121.659 121.223 -0.959 0.000 2.331 116 L HA 0.547 5.114 4.340 0.379 0.000 0.275 116 L C -1.138 175.130 176.870 -1.003 0.000 1.022 116 L CA -0.763 53.437 54.840 -1.068 0.000 0.812 116 L CB 0.672 41.917 42.059 -1.358 0.000 1.257 116 L HN 0.425 nan 8.230 nan 0.000 0.435 117 Y N 1.910 121.860 120.300 -0.584 0.000 2.406 117 Y HA 0.571 5.347 4.550 0.377 0.000 0.340 117 Y C -0.309 175.410 175.900 -0.302 0.000 0.975 117 Y CA -0.697 57.040 58.100 -0.605 0.000 1.056 117 Y CB 2.082 39.726 38.460 -1.359 0.000 1.210 117 Y HN 0.417 nan 8.280 nan 0.000 0.448 118 M N 4.067 123.650 119.600 -0.029 0.000 2.085 118 M HA 0.453 5.160 4.480 0.379 0.000 0.309 118 M C -1.354 174.947 176.300 0.002 0.000 0.947 118 M CA -0.760 54.559 55.300 0.032 0.000 0.918 118 M CB 1.540 34.182 32.600 0.070 0.000 1.504 118 M HN 0.323 nan 8.290 nan 0.000 0.420 119 V N 5.049 124.971 119.914 0.014 0.000 2.368 119 V HA 0.402 4.749 4.120 0.379 0.000 0.266 119 V C 0.166 176.272 176.094 0.021 0.000 1.045 119 V CA -0.119 62.175 62.300 -0.010 0.000 0.899 119 V CB 0.607 32.407 31.823 -0.038 0.000 1.006 119 V HN 0.892 nan 8.190 nan 0.000 0.470 120 M N 2.419 122.074 119.600 0.091 0.000 2.753 120 M HA 0.488 5.195 4.480 0.379 0.000 0.299 120 M C 0.271 176.744 176.300 0.288 0.000 1.219 120 M CA -0.659 54.718 55.300 0.129 0.000 0.900 120 M CB 1.260 33.942 32.600 0.137 0.000 1.628 120 M HN 0.583 nan 8.290 nan 0.000 0.502 121 E N 0.483 120.847 120.200 0.273 0.000 2.415 121 E HA -0.053 4.525 4.350 0.379 0.000 0.262 121 E C -1.597 175.203 176.600 0.334 0.000 1.038 121 E CA -0.025 56.580 56.400 0.342 0.000 0.921 121 E CB 0.613 30.438 29.700 0.208 0.000 0.950 121 E HN 0.432 nan 8.360 nan 0.000 0.438 122 Y N 4.275 124.695 120.300 0.200 0.000 2.365 122 Y HA 0.306 5.094 4.550 0.396 0.000 0.340 122 Y C -1.025 174.975 175.900 0.167 0.000 1.016 122 Y CA -0.783 57.415 58.100 0.162 0.000 1.196 122 Y CB 0.768 39.307 38.460 0.131 0.000 1.167 122 Y HN 0.190 nan 8.280 nan 0.000 0.509 123 V N 10.269 130.043 119.914 -0.233 0.000 2.294 123 V HA 0.243 4.590 4.120 0.379 0.000 0.272 123 V C -1.751 174.133 176.094 -0.350 0.000 1.027 123 V CA -1.306 60.889 62.300 -0.175 0.000 0.823 123 V CB 1.106 32.960 31.823 0.052 0.000 1.030 123 V HN 0.751 nan 8.190 nan 0.000 0.457 124 P HA 0.041 nan 4.420 nan 0.000 0.236 124 P C 1.428 178.738 177.300 0.017 0.000 1.177 124 P CA 0.632 63.515 63.100 -0.361 0.000 0.773 124 P CB 0.448 32.034 31.700 -0.190 0.000 0.878 125 G N -0.267 108.526 108.800 -0.012 0.000 2.679 125 G HA2 0.278 4.465 3.960 0.379 0.000 0.212 125 G HA3 0.278 4.465 3.960 0.379 0.000 0.212 125 G C 0.848 175.767 174.900 0.031 0.000 1.137 125 G CA 0.449 45.565 45.100 0.026 0.000 0.787 125 G HN 0.611 nan 8.290 nan 0.000 0.534 126 G N -0.407 108.215 108.800 -0.296 0.000 2.796 126 G HA2 -0.168 4.019 3.960 0.379 0.000 0.571 126 G HA3 -0.168 4.019 3.960 0.379 0.000 0.571 126 G C -0.438 174.372 174.900 -0.150 0.000 1.370 126 G CA -0.444 44.219 45.100 -0.728 0.000 0.856 126 G HN 0.458 nan 8.290 nan 0.000 0.538 127 E N -0.292 119.833 120.200 -0.125 0.000 2.343 127 E HA 0.355 4.933 4.350 0.379 0.000 0.269 127 E C 1.639 178.333 176.600 0.156 0.000 1.047 127 E CA -0.230 56.226 56.400 0.093 0.000 0.874 127 E CB 1.146 30.946 29.700 0.166 0.000 1.033 127 E HN 0.548 nan 8.360 nan 0.000 0.409 128 M N 3.472 123.196 119.600 0.205 0.000 2.213 128 M HA -0.150 4.557 4.480 0.379 0.000 0.263 128 M C 1.662 178.087 176.300 0.208 0.000 1.062 128 M CA 1.456 56.897 55.300 0.234 0.000 1.105 128 M CB -0.065 32.583 32.600 0.080 0.000 1.385 128 M HN 0.717 nan 8.290 nan 0.000 0.417 129 F N 0.817 120.784 119.950 0.028 0.000 2.065 129 F HA -0.273 4.478 4.527 0.373 0.000 0.298 129 F C 2.209 177.977 175.800 -0.052 0.000 1.112 129 F CA 2.376 60.370 58.000 -0.010 0.000 1.212 129 F CB -0.716 38.287 39.000 0.005 0.000 0.975 129 F HN 0.155 nan 8.300 nan 0.000 0.476 130 S N -0.188 115.510 115.700 -0.004 0.000 2.359 130 S HA -0.262 4.436 4.470 0.379 0.000 0.223 130 S C 1.873 176.280 174.600 -0.321 0.000 1.039 130 S CA 1.585 59.650 58.200 -0.224 0.000 1.042 130 S CB -0.772 62.266 63.200 -0.271 0.000 0.915 130 S HN 0.560 nan 8.310 nan 0.000 0.439 131 H N 0.296 119.352 119.070 -0.023 0.000 2.389 131 H HA 0.043 4.823 4.556 0.374 0.000 0.299 131 H C 2.242 177.530 175.328 -0.068 0.000 1.081 131 H CA 1.172 57.208 56.048 -0.020 0.000 1.345 131 H CB -0.656 29.117 29.762 0.020 0.000 1.393 131 H HN 0.258 nan 8.280 nan 0.000 0.520 132 L N 1.105 122.299 121.223 -0.049 0.000 2.093 132 L HA -0.105 4.462 4.340 0.379 0.000 0.208 132 L C 2.448 179.102 176.870 -0.360 0.000 1.085 132 L CA 1.296 55.895 54.840 -0.401 0.000 0.755 132 L CB -0.140 41.583 42.059 -0.560 0.000 0.904 132 L HN -0.059 nan 8.230 nan 0.000 0.435 133 R N -0.379 119.879 120.500 -0.404 0.000 2.075 133 R HA -0.107 4.461 4.340 0.379 0.000 0.232 133 R C 2.392 178.559 176.300 -0.221 0.000 1.126 133 R CA 1.409 57.287 56.100 -0.370 0.000 0.963 133 R CB -0.731 29.244 30.300 -0.542 0.000 0.858 133 R HN 0.419 nan 8.270 nan 0.000 0.435 134 R N 0.615 121.010 120.500 -0.175 0.000 2.080 134 R HA -0.040 4.527 4.340 0.379 0.000 0.236 134 R C 2.284 178.548 176.300 -0.060 0.000 1.137 134 R CA 1.466 57.512 56.100 -0.090 0.000 0.943 134 R CB -0.217 30.056 30.300 -0.045 0.000 0.846 134 R HN 0.149 nan 8.270 nan 0.000 0.431 135 I N -0.860 119.681 120.570 -0.049 0.000 2.761 135 I HA -0.043 4.355 4.170 0.379 0.000 0.261 135 I C 1.767 177.855 176.117 -0.049 0.000 1.198 135 I CA 0.936 62.225 61.300 -0.018 0.000 1.482 135 I CB 0.031 38.064 38.000 0.055 0.000 1.100 135 I HN 0.639 nan 8.210 nan 0.000 0.445 136 G N 1.797 110.534 108.800 -0.106 0.000 3.206 136 G HA2 -0.286 3.901 3.960 0.379 0.000 0.217 136 G HA3 -0.286 3.901 3.960 0.379 0.000 0.217 136 G C 0.553 175.362 174.900 -0.152 0.000 1.350 136 G CA 0.250 45.286 45.100 -0.107 0.000 0.836 136 G HN 0.503 nan 8.290 nan 0.000 0.548 137 R N -1.035 119.385 120.500 -0.134 0.000 2.734 137 R HA 0.707 5.274 4.340 0.379 0.000 0.271 137 R C -1.517 174.780 176.300 -0.005 0.000 1.021 137 R CA -1.016 54.978 56.100 -0.176 0.000 0.893 137 R CB 0.624 30.878 30.300 -0.076 0.000 1.244 137 R HN 0.254 nan 8.270 nan 0.000 0.464 138 F N 1.084 120.982 119.950 -0.087 0.000 2.422 138 F HA 0.404 5.156 4.527 0.376 0.000 0.333 138 F C 0.952 176.732 175.800 -0.033 0.000 1.095 138 F CA -1.238 56.687 58.000 -0.124 0.000 1.038 138 F CB 1.952 40.790 39.000 -0.270 0.000 1.156 138 F HN 0.735 nan 8.300 nan 0.000 0.483 139 S N 1.217 117.036 115.700 0.197 0.000 2.589 139 S HA 0.087 4.784 4.470 0.379 0.000 0.265 139 S C 0.996 175.665 174.600 0.114 0.000 1.342 139 S CA -0.444 57.821 58.200 0.109 0.000 1.005 139 S CB 0.650 63.881 63.200 0.052 0.000 0.909 139 S HN 0.688 nan 8.310 nan 0.000 0.555 140 E N 1.475 121.722 120.200 0.078 0.000 2.038 140 E HA -0.121 4.456 4.350 0.379 0.000 0.195 140 E C -0.750 175.835 176.600 -0.025 0.000 1.000 140 E CA 1.529 57.989 56.400 0.101 0.000 0.803 140 E CB -1.474 28.301 29.700 0.125 0.000 0.750 140 E HN 0.599 nan 8.360 nan 0.000 0.448 141 P HA -0.197 nan 4.420 nan 0.000 0.216 141 P C 1.066 178.282 177.300 -0.140 0.000 1.150 141 P CA 1.388 64.368 63.100 -0.200 0.000 0.843 141 P CB -0.085 31.505 31.700 -0.184 0.000 0.787 142 H N -0.906 118.041 119.070 -0.204 0.000 2.357 142 H HA -0.005 4.774 4.556 0.372 0.000 0.301 142 H C 1.876 177.073 175.328 -0.217 0.000 1.082 142 H CA 0.986 56.843 56.048 -0.319 0.000 1.342 142 H CB -0.030 29.527 29.762 -0.342 0.000 1.389 142 H HN -0.000 nan 8.280 nan 0.000 0.511 143 A N 1.119 124.032 122.820 0.155 0.000 1.898 143 A HA -0.162 4.385 4.320 0.379 0.000 0.216 143 A C 2.361 180.127 177.584 0.303 0.000 1.181 143 A CA 1.369 53.593 52.037 0.311 0.000 0.620 143 A CB -0.570 18.637 19.000 0.345 0.000 0.819 143 A HN 0.439 nan 8.150 nan 0.000 0.442 144 R N -1.671 118.874 120.500 0.075 0.000 2.081 144 R HA -0.151 4.416 4.340 0.379 0.000 0.235 144 R C 1.951 178.219 176.300 -0.052 0.000 1.131 144 R CA 1.705 57.665 56.100 -0.234 0.000 0.960 144 R CB -0.459 29.262 30.300 -0.966 0.000 0.856 144 R HN 0.478 nan 8.270 nan 0.000 0.436 145 F N 0.601 120.393 119.950 -0.264 0.000 2.091 145 F HA -0.278 4.483 4.527 0.391 0.000 0.299 145 F C 1.486 177.174 175.800 -0.187 0.000 1.103 145 F CA 1.660 59.467 58.000 -0.322 0.000 1.228 145 F CB -0.454 38.230 39.000 -0.527 0.000 0.984 145 F HN 0.029 nan 8.300 nan 0.000 0.477 146 Y N 0.115 120.405 120.300 -0.017 0.000 2.263 146 Y HA 0.065 4.835 4.550 0.368 0.000 0.292 146 Y C 2.591 178.469 175.900 -0.037 0.000 1.130 146 Y CA 0.601 58.642 58.100 -0.099 0.000 1.179 146 Y CB -1.588 36.931 38.460 0.098 0.000 0.998 146 Y HN 0.150 nan 8.280 nan 0.000 0.532 147 A N 0.165 123.170 122.820 0.308 0.000 1.933 147 A HA -0.100 4.448 4.320 0.379 0.000 0.218 147 A C 2.495 180.313 177.584 0.391 0.000 1.175 147 A CA 1.771 54.054 52.037 0.411 0.000 0.628 147 A CB -1.138 18.269 19.000 0.678 0.000 0.814 147 A HN 0.371 nan 8.150 nan 0.000 0.444 148 A N -0.573 122.439 122.820 0.319 0.000 1.902 148 A HA -0.230 4.318 4.320 0.379 0.000 0.217 148 A C 2.105 179.785 177.584 0.160 0.000 1.181 148 A CA 1.747 53.931 52.037 0.245 0.000 0.623 148 A CB -0.557 18.357 19.000 -0.144 0.000 0.818 148 A HN 0.657 nan 8.150 nan 0.000 0.443 149 Q N -0.833 118.873 119.800 -0.158 0.000 2.119 149 Q HA -0.093 4.474 4.340 0.379 0.000 0.201 149 Q C 1.852 177.751 176.000 -0.169 0.000 0.972 149 Q CA 1.130 56.684 55.803 -0.415 0.000 0.847 149 Q CB -0.220 27.973 28.738 -0.909 0.000 0.903 149 Q HN 0.588 nan 8.270 nan 0.000 0.433 150 I N -0.115 120.375 120.570 -0.134 0.000 2.252 150 I HA -0.188 4.209 4.170 0.379 0.000 0.245 150 I C 2.210 178.170 176.117 -0.262 0.000 1.102 150 I CA 0.865 61.973 61.300 -0.319 0.000 1.385 150 I CB -1.189 36.605 38.000 -0.343 0.000 1.064 150 I HN 0.026 nan 8.210 nan 0.000 0.414 151 V N 0.953 120.915 119.914 0.080 0.000 2.255 151 V HA -0.280 4.068 4.120 0.379 0.000 0.247 151 V C 2.631 178.852 176.094 0.211 0.000 1.051 151 V CA 1.700 64.153 62.300 0.256 0.000 1.018 151 V CB -0.620 31.311 31.823 0.179 0.000 0.641 151 V HN 0.323 nan 8.190 nan 0.000 0.445 152 L N -0.491 120.880 121.223 0.247 0.000 2.046 152 L HA -0.189 4.379 4.340 0.379 0.000 0.208 152 L C 2.620 179.684 176.870 0.324 0.000 1.077 152 L CA 2.025 57.083 54.840 0.363 0.000 0.747 152 L CB -1.022 41.415 42.059 0.630 0.000 0.896 152 L HN 0.372 nan 8.230 nan 0.000 0.432 153 T N -0.362 114.370 114.554 0.296 0.000 2.746 153 T HA -0.131 4.447 4.350 0.379 0.000 0.267 153 T C 1.686 176.388 174.700 0.003 0.000 1.039 153 T CA 1.170 63.342 62.100 0.120 0.000 1.142 153 T CB -0.227 68.715 68.868 0.124 0.000 0.866 153 T HN 0.058 nan 8.240 nan 0.000 0.444 154 F N 1.582 121.415 119.950 -0.195 0.000 2.134 154 F HA 0.016 4.782 4.527 0.397 0.000 0.299 154 F C 2.476 178.030 175.800 -0.409 0.000 1.097 154 F CA 0.517 58.184 58.000 -0.554 0.000 1.264 154 F CB -1.110 37.303 39.000 -0.978 0.000 1.001 154 F HN 0.288 nan 8.300 nan 0.000 0.479 155 E N -0.644 119.632 120.200 0.127 0.000 2.097 155 E HA -0.310 4.267 4.350 0.379 0.000 0.196 155 E C 2.269 178.887 176.600 0.030 0.000 1.000 155 E CA 1.544 58.025 56.400 0.134 0.000 0.804 155 E CB -0.525 29.252 29.700 0.129 0.000 0.740 155 E HN 0.416 nan 8.360 nan 0.000 0.454 156 Y N 1.056 121.217 120.300 -0.233 0.000 2.060 156 Y HA -0.222 4.570 4.550 0.404 0.000 0.276 156 Y C 2.020 177.772 175.900 -0.247 0.000 1.127 156 Y CA 2.036 59.923 58.100 -0.356 0.000 1.104 156 Y CB -0.573 37.317 38.460 -0.951 0.000 0.983 156 Y HN 0.027 nan 8.280 nan 0.000 0.483 157 L N -0.539 120.548 121.223 -0.226 0.000 2.013 157 L HA -0.332 4.235 4.340 0.379 0.000 0.212 157 L C 2.548 179.321 176.870 -0.161 0.000 1.073 157 L CA 1.770 56.471 54.840 -0.231 0.000 0.753 157 L CB -0.908 41.153 42.059 0.004 0.000 0.890 157 L HN 0.386 nan 8.230 nan 0.000 0.432 158 H N -0.692 118.276 119.070 -0.169 0.000 2.421 158 H HA -0.107 4.681 4.556 0.387 0.000 0.298 158 H C 2.598 177.820 175.328 -0.177 0.000 1.087 158 H CA 1.383 57.340 56.048 -0.151 0.000 1.330 158 H CB -0.497 29.238 29.762 -0.045 0.000 1.388 158 H HN 0.402 nan 8.280 nan 0.000 0.526 159 S N 0.133 115.785 115.700 -0.081 0.000 2.447 159 S HA -0.074 4.623 4.470 0.379 0.000 0.233 159 S C 1.702 176.144 174.600 -0.262 0.000 1.006 159 S CA 0.655 58.772 58.200 -0.140 0.000 0.957 159 S CB -0.225 62.904 63.200 -0.119 0.000 0.773 159 S HN 0.104 nan 8.310 nan 0.000 0.507 160 L N 1.728 122.692 121.223 -0.432 0.000 2.592 160 L HA 0.312 4.879 4.340 0.379 0.000 0.227 160 L C 0.211 176.793 176.870 -0.480 0.000 1.127 160 L CA 0.565 55.031 54.840 -0.622 0.000 0.884 160 L CB -0.931 40.439 42.059 -1.149 0.000 1.065 160 L HN 0.280 nan 8.230 nan 0.000 0.457 161 D N -0.806 119.415 120.400 -0.299 0.000 3.091 161 D HA -0.187 4.680 4.640 0.379 0.000 0.216 161 D C 0.036 176.210 176.300 -0.210 0.000 1.129 161 D CA 0.432 54.297 54.000 -0.225 0.000 0.913 161 D CB -1.443 39.234 40.800 -0.205 0.000 1.101 161 D HN 0.242 nan 8.370 nan 0.000 0.426 162 L N 1.270 122.379 121.223 -0.190 0.000 2.309 162 L HA 0.580 5.147 4.340 0.379 0.000 0.282 162 L C 0.993 177.864 176.870 0.001 0.000 1.036 162 L CA -0.974 53.810 54.840 -0.093 0.000 0.806 162 L CB 1.525 43.538 42.059 -0.078 0.000 1.220 162 L HN 0.028 nan 8.230 nan 0.000 0.429 163 I N -1.313 119.250 120.570 -0.011 0.000 2.493 163 I HA 0.291 4.688 4.170 0.379 0.000 0.298 163 I C -0.136 176.016 176.117 0.058 0.000 0.998 163 I CA -0.636 60.657 61.300 -0.013 0.000 1.137 163 I CB 1.679 39.630 38.000 -0.081 0.000 1.310 163 I HN 0.580 nan 8.210 nan 0.000 0.445 164 Y N 5.345 125.568 120.300 -0.128 0.000 2.239 164 Y HA 0.244 5.037 4.550 0.405 0.000 0.293 164 Y C 1.528 177.381 175.900 -0.077 0.000 1.126 164 Y CA 0.974 58.994 58.100 -0.134 0.000 1.128 164 Y CB 0.250 38.622 38.460 -0.146 0.000 1.066 164 Y HN 0.771 nan 8.280 nan 0.000 0.516 165 R N -0.212 120.182 120.500 -0.177 0.000 3.892 165 R HA -0.214 4.353 4.340 0.379 0.000 0.441 165 R C -0.758 175.380 176.300 -0.270 0.000 1.052 165 R CA 1.119 57.106 56.100 -0.188 0.000 1.190 165 R CB -2.045 28.175 30.300 -0.133 0.000 1.808 165 R HN 0.438 nan 8.270 nan 0.000 0.538 166 D N 0.177 120.318 120.400 -0.431 0.000 3.118 166 D HA 0.135 5.002 4.640 0.379 0.000 0.352 166 D C -0.966 175.300 176.300 -0.057 0.000 1.498 166 D CA -0.407 53.423 54.000 -0.283 0.000 0.759 166 D CB 0.384 41.031 40.800 -0.255 0.000 1.251 166 D HN 0.083 nan 8.370 nan 0.000 0.504 167 L N 2.153 123.524 121.223 0.247 0.000 2.462 167 L HA 0.354 4.921 4.340 0.379 0.000 0.272 167 L C -0.181 176.591 176.870 -0.165 0.000 1.166 167 L CA 0.812 55.851 54.840 0.330 0.000 0.880 167 L CB -0.086 42.261 42.059 0.480 0.000 1.142 167 L HN 0.200 nan 8.230 nan 0.000 0.473 168 K N 3.035 123.315 120.400 -0.199 0.000 2.607 168 K HA 0.486 5.033 4.320 0.379 0.000 0.287 168 K C -2.774 173.785 176.600 -0.069 0.000 0.996 168 K CA -1.552 54.461 56.287 -0.458 0.000 0.876 168 K CB 0.797 32.948 32.500 -0.583 0.000 1.496 168 K HN 0.034 nan 8.250 nan 0.000 0.415 169 P HA -0.137 nan 4.420 nan 0.000 0.219 169 P C 0.340 177.731 177.300 0.152 0.000 1.146 169 P CA 1.241 64.425 63.100 0.141 0.000 0.808 169 P CB 0.143 31.979 31.700 0.227 0.000 0.779 170 E N -0.853 119.391 120.200 0.073 0.000 2.265 170 E HA -0.122 4.455 4.350 0.379 0.000 0.196 170 E C 0.997 177.622 176.600 0.042 0.000 0.996 170 E CA 0.870 57.253 56.400 -0.028 0.000 0.832 170 E CB -0.593 28.986 29.700 -0.201 0.000 0.756 170 E HN 0.258 nan 8.360 nan 0.000 0.491 171 N N -0.489 118.254 118.700 0.071 0.000 2.187 171 N HA 0.151 5.118 4.740 0.379 0.000 0.212 171 N C -0.782 174.815 175.510 0.144 0.000 1.152 171 N CA 0.077 53.204 53.050 0.128 0.000 0.872 171 N CB 0.718 39.305 38.487 0.167 0.000 1.025 171 N HN 0.071 nan 8.380 nan 0.000 0.514 172 L N 1.258 122.549 121.223 0.113 0.000 2.313 172 L HA 0.508 5.076 4.340 0.379 0.000 0.283 172 L C -0.305 176.631 176.870 0.110 0.000 1.013 172 L CA -0.480 54.414 54.840 0.091 0.000 0.816 172 L CB 1.791 43.867 42.059 0.027 0.000 1.236 172 L HN -0.249 nan 8.230 nan 0.000 0.419 173 L N 3.809 125.112 121.223 0.132 0.000 2.322 173 L HA 0.592 5.159 4.340 0.379 0.000 0.269 173 L C -0.428 176.522 176.870 0.134 0.000 1.012 173 L CA -0.973 53.956 54.840 0.148 0.000 0.815 173 L CB 2.563 44.733 42.059 0.185 0.000 1.295 173 L HN 0.406 nan 8.230 nan 0.000 0.438 174 I N 1.223 121.877 120.570 0.140 0.000 2.377 174 I HA 0.238 4.635 4.170 0.379 0.000 0.293 174 I C -0.189 175.992 176.117 0.107 0.000 0.987 174 I CA -0.610 60.776 61.300 0.143 0.000 1.185 174 I CB 1.323 39.422 38.000 0.166 0.000 1.341 174 I HN 0.551 nan 8.210 nan 0.000 0.455 175 D N 4.692 125.169 120.400 0.129 0.000 2.506 175 D HA 0.086 4.953 4.640 0.379 0.000 0.272 175 D C 0.587 176.917 176.300 0.050 0.000 1.214 175 D CA -0.472 53.579 54.000 0.085 0.000 1.067 175 D CB 0.772 41.640 40.800 0.114 0.000 1.117 175 D HN 0.512 nan 8.370 nan 0.000 0.578 176 Q N -1.285 118.530 119.800 0.025 0.000 2.226 176 Q HA -0.144 4.424 4.340 0.379 0.000 0.204 176 Q C 1.213 177.211 176.000 -0.003 0.000 0.975 176 Q CA 1.174 56.973 55.803 -0.006 0.000 0.866 176 Q CB 0.108 28.845 28.738 -0.002 0.000 0.915 176 Q HN 0.512 nan 8.270 nan 0.000 0.440 177 Q N -1.580 118.257 119.800 0.061 0.000 2.280 177 Q HA 0.157 4.725 4.340 0.379 0.000 0.201 177 Q C 0.665 176.788 176.000 0.205 0.000 0.890 177 Q CA 0.419 56.289 55.803 0.111 0.000 0.947 177 Q CB 0.991 29.817 28.738 0.147 0.000 1.081 177 Q HN 0.492 nan 8.270 nan 0.000 0.502 178 G N 0.611 109.499 108.800 0.147 0.000 2.159 178 G HA2 -0.295 3.892 3.960 0.379 0.000 0.256 178 G HA3 -0.295 3.892 3.960 0.379 0.000 0.256 178 G C -0.278 174.808 174.900 0.311 0.000 0.977 178 G CA -0.074 45.096 45.100 0.118 0.000 0.652 178 G HN 0.296 nan 8.290 nan 0.000 0.531 179 Y N -0.449 120.023 120.300 0.286 0.000 2.374 179 Y HA 0.676 5.423 4.550 0.329 0.000 0.322 179 Y C 1.369 177.401 175.900 0.220 0.000 1.275 179 Y CA -0.986 57.298 58.100 0.307 0.000 1.307 179 Y CB 0.646 39.264 38.460 0.265 0.000 1.282 179 Y HN 0.125 nan 8.280 nan 0.000 0.509 180 I N 2.368 123.115 120.570 0.296 0.000 2.474 180 I HA 0.105 4.503 4.170 0.379 0.000 0.287 180 I C -0.486 175.789 176.117 0.263 0.000 1.048 180 I CA -0.223 61.181 61.300 0.173 0.000 1.383 180 I CB 0.458 38.474 38.000 0.026 0.000 1.412 180 I HN 0.364 nan 8.210 nan 0.000 0.531 181 Q N 6.073 126.000 119.800 0.212 0.000 2.333 181 Q HA 0.386 4.953 4.340 0.379 0.000 0.268 181 Q C -0.970 175.155 176.000 0.209 0.000 1.007 181 Q CA -0.805 55.134 55.803 0.227 0.000 0.810 181 Q CB 2.359 31.213 28.738 0.194 0.000 1.264 181 Q HN 0.347 nan 8.270 nan 0.000 0.452 182 V N 3.073 123.126 119.914 0.233 0.000 2.508 182 V HA 0.252 4.600 4.120 0.379 0.000 0.281 182 V C 0.869 177.201 176.094 0.396 0.000 1.041 182 V CA -0.008 62.426 62.300 0.223 0.000 1.016 182 V CB 0.527 32.397 31.823 0.077 0.000 0.984 182 V HN 0.911 nan 8.190 nan 0.000 0.478 183 T N 0.529 115.300 114.554 0.363 0.000 2.870 183 T HA 0.481 5.058 4.350 0.379 0.000 0.277 183 T C -0.442 174.540 174.700 0.470 0.000 1.000 183 T CA -0.641 61.714 62.100 0.425 0.000 0.982 183 T CB 1.390 70.429 68.868 0.285 0.000 1.249 183 T HN 0.724 nan 8.240 nan 0.000 0.589 184 D N 0.021 120.676 120.400 0.426 0.000 3.437 184 D HA -0.137 4.730 4.640 0.379 0.000 0.243 184 D C -0.961 175.487 176.300 0.247 0.000 1.104 184 D CA 0.258 54.429 54.000 0.286 0.000 1.009 184 D CB -1.141 39.755 40.800 0.160 0.000 0.937 184 D HN 0.501 nan 8.370 nan 0.000 0.417 185 F N 0.232 120.279 119.950 0.162 0.000 2.639 185 F HA 0.249 4.983 4.527 0.344 0.000 0.300 185 F C 2.354 178.164 175.800 0.017 0.000 1.109 185 F CA 0.175 58.267 58.000 0.154 0.000 1.335 185 F CB 0.500 39.635 39.000 0.226 0.000 1.014 185 F HN 0.368 nan 8.300 nan 0.000 0.537 186 G N -0.119 108.691 108.800 0.018 0.000 2.517 186 G HA2 -0.296 3.891 3.960 0.379 0.000 0.222 186 G HA3 -0.296 3.891 3.960 0.379 0.000 0.222 186 G C 1.105 175.697 174.900 -0.513 0.000 1.109 186 G CA 1.012 45.965 45.100 -0.245 0.000 0.746 186 G HN 0.351 nan 8.290 nan 0.000 0.576 187 F N 0.746 120.611 119.950 -0.142 0.000 2.683 187 F HA 0.606 5.358 4.527 0.375 0.000 0.306 187 F C 1.252 176.947 175.800 -0.176 0.000 1.102 187 F CA -1.096 56.746 58.000 -0.263 0.000 1.244 187 F CB 0.275 39.095 39.000 -0.300 0.000 1.029 187 F HN 0.174 nan 8.300 nan 0.000 0.545 188 A N 1.414 124.271 122.820 0.062 0.000 2.440 188 A HA 0.504 5.052 4.320 0.379 0.000 0.251 188 A C 0.135 177.832 177.584 0.188 0.000 1.089 188 A CA -0.089 52.031 52.037 0.138 0.000 0.779 188 A CB 0.368 19.572 19.000 0.340 0.000 1.022 188 A HN 0.285 nan 8.150 nan 0.000 0.492 189 K N 1.643 122.132 120.400 0.148 0.000 2.513 189 K HA 0.379 4.926 4.320 0.379 0.000 0.251 189 K C -0.659 175.980 176.600 0.066 0.000 0.939 189 K CA -0.642 55.733 56.287 0.146 0.000 0.793 189 K CB 1.598 34.172 32.500 0.123 0.000 1.241 189 K HN 0.777 nan 8.250 nan 0.000 0.431 190 R N 2.813 123.344 120.500 0.052 0.000 2.316 190 R HA 0.300 4.867 4.340 0.379 0.000 0.314 190 R C -1.149 175.131 176.300 -0.033 0.000 1.069 190 R CA -0.204 55.842 56.100 -0.090 0.000 0.959 190 R CB 0.483 30.590 30.300 -0.323 0.000 0.987 190 R HN 0.326 nan 8.270 nan 0.000 0.446 191 V N 3.558 123.421 119.914 -0.083 0.000 2.655 191 V HA 0.309 4.656 4.120 0.379 0.000 0.301 191 V C -0.758 175.272 176.094 -0.108 0.000 1.082 191 V CA -1.167 61.084 62.300 -0.081 0.000 0.899 191 V CB 1.738 33.483 31.823 -0.129 0.000 1.014 191 V HN 0.700 nan 8.190 nan 0.000 0.429 192 K N 3.114 123.468 120.400 -0.078 0.000 2.201 192 K HA 0.737 5.284 4.320 0.379 0.000 0.278 192 K C 0.782 177.330 176.600 -0.088 0.000 1.027 192 K CA 0.347 56.586 56.287 -0.080 0.000 0.909 192 K CB 1.689 34.159 32.500 -0.049 0.000 1.062 192 K HN 1.353 nan 8.250 nan 0.000 0.465 193 G N 2.491 111.224 108.800 -0.111 0.000 2.527 193 G HA2 -0.263 3.924 3.960 0.379 0.000 0.227 193 G HA3 -0.263 3.924 3.960 0.379 0.000 0.227 193 G C -0.722 174.033 174.900 -0.243 0.000 1.291 193 G CA -0.672 44.348 45.100 -0.134 0.000 0.904 193 G HN 0.601 nan 8.290 nan 0.000 0.577 194 R N -0.557 119.734 120.500 -0.347 0.000 2.674 194 R HA 0.753 5.321 4.340 0.379 0.000 0.266 194 R C 0.054 175.760 176.300 -0.991 0.000 1.016 194 R CA 0.136 55.838 56.100 -0.664 0.000 1.062 194 R CB 1.711 31.575 30.300 -0.727 0.000 1.142 194 R HN 0.748 nan 8.270 nan 0.000 0.517 195 T N -0.416 113.359 114.554 -1.299 0.000 2.812 195 T HA 0.570 5.147 4.350 0.379 0.000 0.294 195 T C -1.481 172.375 174.700 -1.406 0.000 1.159 195 T CA -0.639 60.744 62.100 -1.195 0.000 1.008 195 T CB 0.944 69.455 68.868 -0.595 0.000 1.289 195 T HN 0.464 nan 8.240 nan 0.000 0.514 199 C N 0.892 120.091 119.300 -0.168 0.000 3.288 199 C HA 1.063 5.750 4.460 0.379 0.000 0.318 199 C C 0.345 175.022 174.990 -0.521 0.000 1.356 199 C CA 0.053 58.808 59.018 -0.440 0.000 1.359 199 C CB 1.115 28.457 27.740 -0.663 0.000 1.688 199 C HN 1.397 nan 8.230 nan 0.000 0.467 200 G N 0.756 109.132 108.800 -0.706 0.000 2.331 200 G HA2 0.419 4.606 3.960 0.379 0.000 0.402 200 G HA3 0.419 4.606 3.960 0.379 0.000 0.402 200 G C -0.935 173.839 174.900 -0.209 0.000 1.275 200 G CA -0.175 44.662 45.100 -0.438 0.000 1.003 200 G HN 1.273 nan 8.290 nan 0.000 0.500 201 T N 2.548 117.066 114.554 -0.060 0.000 2.795 201 T HA 0.562 5.140 4.350 0.379 0.000 0.282 201 T C -1.313 173.489 174.700 0.171 0.000 0.980 201 T CA -0.709 61.420 62.100 0.048 0.000 1.012 201 T CB 2.068 70.953 68.868 0.028 0.000 0.936 201 T HN 0.276 nan 8.240 nan 0.000 0.457 202 P HA -0.142 nan 4.420 nan 0.000 0.216 202 P C 1.215 178.677 177.300 0.270 0.000 1.157 202 P CA 1.134 64.392 63.100 0.263 0.000 0.880 202 P CB 0.248 32.023 31.700 0.125 0.000 0.791 203 E N -2.384 117.990 120.200 0.291 0.000 2.204 203 E HA -0.172 4.405 4.350 0.379 0.000 0.195 203 E C 1.209 177.987 176.600 0.297 0.000 0.990 203 E CA 1.115 57.698 56.400 0.305 0.000 0.821 203 E CB -0.584 29.314 29.700 0.330 0.000 0.750 203 E HN 0.443 nan 8.360 nan 0.000 0.477 204 Y N -0.561 119.877 120.300 0.231 0.000 2.467 204 Y HA 0.247 5.026 4.550 0.382 0.000 0.250 204 Y C 0.188 176.243 175.900 0.258 0.000 1.155 204 Y CA -0.322 57.943 58.100 0.274 0.000 1.249 204 Y CB 0.398 38.977 38.460 0.197 0.000 1.146 204 Y HN -0.115 nan 8.280 nan 0.000 0.524 205 L N 1.160 122.529 121.223 0.242 0.000 2.462 205 L HA 0.239 4.807 4.340 0.379 0.000 0.272 205 L C 0.795 177.515 176.870 -0.250 0.000 1.166 205 L CA -0.537 54.290 54.840 -0.021 0.000 0.880 205 L CB 0.300 42.313 42.059 -0.076 0.000 1.142 205 L HN 0.109 nan 8.230 nan 0.000 0.473 206 A N 6.299 128.790 122.820 -0.547 0.000 2.406 206 A HA 0.308 4.856 4.320 0.379 0.000 0.243 206 A C -1.512 175.548 177.584 -0.874 0.000 1.082 206 A CA -1.064 50.266 52.037 -1.179 0.000 0.786 206 A CB 0.003 18.508 19.000 -0.824 0.000 1.029 206 A HN 0.604 nan 8.150 nan 0.000 0.495 207 P HA -0.189 nan 4.420 nan 0.000 0.216 207 P C 1.305 178.361 177.300 -0.408 0.000 1.153 207 P CA 1.599 64.345 63.100 -0.591 0.000 0.848 207 P CB -0.029 31.349 31.700 -0.536 0.000 0.787 208 E N 0.478 120.450 120.200 -0.379 0.000 2.160 208 E HA -0.180 4.397 4.350 0.379 0.000 0.195 208 E C 1.947 178.387 176.600 -0.268 0.000 0.991 208 E CA 1.261 57.515 56.400 -0.245 0.000 0.810 208 E CB -1.292 28.310 29.700 -0.163 0.000 0.742 208 E HN 0.283 nan 8.360 nan 0.000 0.466 209 I N 1.048 121.343 120.570 -0.457 0.000 2.163 209 I HA -0.244 4.153 4.170 0.379 0.000 0.240 209 I C 2.704 178.629 176.117 -0.320 0.000 1.081 209 I CA 1.070 62.071 61.300 -0.498 0.000 1.353 209 I CB -0.337 37.256 38.000 -0.679 0.000 1.054 209 I HN -0.016 nan 8.210 nan 0.000 0.407 210 I N 0.564 120.918 120.570 -0.360 0.000 2.399 210 I HA -0.281 4.116 4.170 0.379 0.000 0.254 210 I C 1.922 177.897 176.117 -0.236 0.000 1.146 210 I CA 1.496 62.581 61.300 -0.359 0.000 1.412 210 I CB -0.216 37.563 38.000 -0.370 0.000 1.076 210 I HN 0.223 nan 8.210 nan 0.000 0.432 211 L N -0.416 120.699 121.223 -0.179 0.000 2.628 211 L HA 0.157 4.724 4.340 0.379 0.000 0.229 211 L C 0.858 177.701 176.870 -0.045 0.000 1.137 211 L CA -0.083 54.692 54.840 -0.108 0.000 0.909 211 L CB -0.122 41.876 42.059 -0.102 0.000 1.137 211 L HN 0.099 nan 8.230 nan 0.000 0.470 212 S N -0.140 115.548 115.700 -0.019 0.000 3.581 212 S HA -0.280 4.417 4.470 0.379 0.000 0.354 212 S C 1.456 176.138 174.600 0.136 0.000 1.059 212 S CA 1.261 59.508 58.200 0.078 0.000 1.060 212 S CB -1.344 61.889 63.200 0.055 0.000 0.908 212 S HN 0.677 nan 8.310 nan 0.000 0.475 213 K N 0.371 120.833 120.400 0.104 0.000 2.400 213 K HA 0.540 5.087 4.320 0.379 0.000 0.194 213 K C 1.303 177.991 176.600 0.146 0.000 1.033 213 K CA 1.306 57.654 56.287 0.103 0.000 1.021 213 K CB -0.787 31.730 32.500 0.028 0.000 0.808 213 K HN 2.155 nan 8.250 nan 0.000 0.505 214 G N -0.454 108.436 108.800 0.151 0.000 2.731 214 G HA2 0.123 4.311 3.960 0.379 0.000 0.686 214 G HA3 0.123 4.311 3.960 0.379 0.000 0.686 214 G C -0.311 174.487 174.900 -0.170 0.000 1.395 214 G CA 0.046 44.957 45.100 -0.315 0.000 0.870 214 G HN 1.879 nan 8.290 nan 0.000 0.591 215 Y N -0.940 119.079 120.300 -0.468 0.000 2.779 215 Y HA 0.777 5.553 4.550 0.377 0.000 0.340 215 Y C -0.444 175.273 175.900 -0.305 0.000 1.252 215 Y CA -0.840 57.076 58.100 -0.306 0.000 1.072 215 Y CB 0.545 38.860 38.460 -0.241 0.000 1.343 215 Y HN 1.359 nan 8.280 nan 0.000 0.450 216 N N -0.935 117.764 118.700 -0.002 0.000 3.343 216 N HA 0.307 5.274 4.740 0.379 0.000 0.330 216 N C 0.057 175.511 175.510 -0.094 0.000 1.560 216 N CA -0.857 52.118 53.050 -0.125 0.000 0.752 216 N CB 0.433 38.835 38.487 -0.142 0.000 1.863 216 N HN 0.575 nan 8.380 nan 0.000 0.636 217 K N -0.213 120.035 120.400 -0.253 0.000 2.163 217 K HA -0.197 4.350 4.320 0.379 0.000 0.210 217 K C 1.706 178.165 176.600 -0.236 0.000 1.048 217 K CA 1.941 57.924 56.287 -0.506 0.000 0.928 217 K CB -1.390 30.561 32.500 -0.916 0.000 0.716 217 K HN 0.671 nan 8.250 nan 0.000 0.459 218 A N 1.892 124.715 122.820 0.004 0.000 2.084 218 A HA -0.149 4.399 4.320 0.379 0.000 0.221 218 A C 2.491 180.186 177.584 0.185 0.000 1.161 218 A CA 1.946 54.113 52.037 0.218 0.000 0.653 218 A CB -0.915 18.201 19.000 0.194 0.000 0.802 218 A HN 0.252 nan 8.150 nan 0.000 0.457 219 V N -1.963 117.980 119.914 0.049 0.000 2.490 219 V HA -0.236 4.112 4.120 0.379 0.000 0.250 219 V C 1.708 177.843 176.094 0.068 0.000 1.061 219 V CA 2.451 64.759 62.300 0.014 0.000 1.064 219 V CB -0.834 30.898 31.823 -0.153 0.000 0.670 219 V HN 0.418 nan 8.190 nan 0.000 0.461 220 D N -0.160 120.174 120.400 -0.109 0.000 2.178 220 D HA -0.131 4.736 4.640 0.379 0.000 0.202 220 D C 1.807 178.053 176.300 -0.090 0.000 0.974 220 D CA 1.783 55.595 54.000 -0.314 0.000 0.841 220 D CB -0.336 39.864 40.800 -1.000 0.000 0.953 220 D HN 0.757 nan 8.370 nan 0.000 0.478 221 W N 0.364 121.820 121.300 0.260 0.000 2.467 221 W HA -0.052 4.836 4.660 0.380 0.000 0.275 221 W C 2.357 179.070 176.519 0.324 0.000 1.239 221 W CA -0.400 57.142 57.345 0.328 0.000 1.266 221 W CB -0.307 29.325 29.460 0.286 0.000 1.112 221 W HN 0.063 nan 8.180 nan 0.000 0.576 222 W N 1.433 122.933 121.300 0.334 0.000 2.378 222 W HA -0.162 4.724 4.660 0.377 0.000 0.313 222 W C 2.058 178.714 176.519 0.229 0.000 1.197 222 W CA 2.198 59.682 57.345 0.232 0.000 1.304 222 W CB -0.969 28.570 29.460 0.132 0.000 1.148 222 W HN -0.113 nan 8.180 nan 0.000 0.494 223 A N 1.128 124.267 122.820 0.532 0.000 2.024 223 A HA -0.222 4.326 4.320 0.379 0.000 0.220 223 A C 1.971 179.805 177.584 0.417 0.000 1.164 223 A CA 1.836 54.170 52.037 0.495 0.000 0.643 223 A CB -1.003 18.303 19.000 0.511 0.000 0.806 223 A HN 0.396 nan 8.150 nan 0.000 0.451 224 L N -0.241 121.229 121.223 0.412 0.000 2.072 224 L HA 0.110 4.678 4.340 0.379 0.000 0.205 224 L C 2.336 179.337 176.870 0.218 0.000 1.079 224 L CA 2.121 57.191 54.840 0.384 0.000 0.752 224 L CB -1.113 41.261 42.059 0.524 0.000 0.906 224 L HN 0.256 nan 8.230 nan 0.000 0.436 225 G N -0.502 108.361 108.800 0.105 0.000 2.476 225 G HA2 -0.250 3.937 3.960 0.379 0.000 0.218 225 G HA3 -0.250 3.937 3.960 0.379 0.000 0.218 225 G C 1.505 176.338 174.900 -0.111 0.000 1.164 225 G CA 1.365 46.426 45.100 -0.065 0.000 0.768 225 G HN 0.336 nan 8.290 nan 0.000 0.560 226 V N 0.777 120.558 119.914 -0.221 0.000 2.287 226 V HA -0.166 4.181 4.120 0.379 0.000 0.248 226 V C 2.695 178.713 176.094 -0.127 0.000 1.053 226 V CA 1.768 63.868 62.300 -0.334 0.000 1.027 226 V CB -0.628 30.821 31.823 -0.624 0.000 0.646 226 V HN 0.363 nan 8.190 nan 0.000 0.447 227 L N -0.130 121.169 121.223 0.126 0.000 1.989 227 L HA -0.177 4.390 4.340 0.379 0.000 0.211 227 L C 2.211 179.196 176.870 0.193 0.000 1.071 227 L CA 2.011 57.042 54.840 0.319 0.000 0.749 227 L CB -0.461 41.832 42.059 0.389 0.000 0.890 227 L HN 0.206 nan 8.230 nan 0.000 0.431 228 I N -1.822 118.829 120.570 0.135 0.000 2.179 228 I HA -0.339 4.058 4.170 0.379 0.000 0.242 228 I C 2.372 178.488 176.117 -0.002 0.000 1.088 228 I CA 1.559 62.886 61.300 0.046 0.000 1.357 228 I CB -0.446 37.491 38.000 -0.104 0.000 1.051 228 I HN 0.358 nan 8.210 nan 0.000 0.409 229 Y N 1.599 121.836 120.300 -0.105 0.000 2.114 229 Y HA -0.345 4.431 4.550 0.376 0.000 0.282 229 Y C 2.586 178.478 175.900 -0.014 0.000 1.165 229 Y CA 2.226 60.316 58.100 -0.016 0.000 1.148 229 Y CB -0.272 38.153 38.460 -0.059 0.000 0.972 229 Y HN 0.188 nan 8.280 nan 0.000 0.504 230 E N -0.671 119.673 120.200 0.240 0.000 2.152 230 E HA -0.169 4.408 4.350 0.379 0.000 0.192 230 E C 2.147 178.741 176.600 -0.011 0.000 0.983 230 E CA 0.982 57.459 56.400 0.129 0.000 0.818 230 E CB -0.115 29.675 29.700 0.150 0.000 0.758 230 E HN 0.546 nan 8.360 nan 0.000 0.467 231 M N 0.005 119.610 119.600 0.009 0.000 2.117 231 M HA -0.124 4.584 4.480 0.379 0.000 0.262 231 M C 2.368 178.615 176.300 -0.089 0.000 1.065 231 M CA 1.533 56.782 55.300 -0.085 0.000 1.114 231 M CB -0.083 32.619 32.600 0.169 0.000 1.361 231 M HN 0.152 nan 8.290 nan 0.000 0.408 232 A N -0.358 122.442 122.820 -0.034 0.000 1.975 232 A HA 0.242 4.789 4.320 0.379 0.000 0.215 232 A C 2.208 179.898 177.584 0.176 0.000 1.170 232 A CA 1.365 53.388 52.037 -0.024 0.000 0.656 232 A CB -0.433 18.288 19.000 -0.465 0.000 0.821 232 A HN 0.456 nan 8.150 nan 0.000 0.449 233 A N -2.354 120.487 122.820 0.034 0.000 2.063 233 A HA 0.436 4.983 4.320 0.379 0.000 0.211 233 A C 1.925 179.330 177.584 -0.299 0.000 1.177 233 A CA 1.302 53.203 52.037 -0.226 0.000 0.759 233 A CB -0.423 18.026 19.000 -0.918 0.000 0.857 233 A HN 1.743 nan 8.150 nan 0.000 0.468 234 G N -2.110 106.553 108.800 -0.227 0.000 2.217 234 G HA2 -0.267 3.920 3.960 0.379 0.000 0.246 234 G HA3 -0.267 3.920 3.960 0.379 0.000 0.246 234 G C 0.111 175.001 174.900 -0.017 0.000 0.990 234 G CA 0.611 45.630 45.100 -0.135 0.000 0.627 234 G HN 1.434 nan 8.290 nan 0.000 0.522 235 Y N -0.964 119.360 120.300 0.040 0.000 2.553 235 Y HA 0.815 5.593 4.550 0.381 0.000 0.347 235 Y C -2.693 173.333 175.900 0.211 0.000 1.019 235 Y CA -3.049 55.079 58.100 0.047 0.000 1.032 235 Y CB 1.120 39.566 38.460 -0.023 0.000 1.284 235 Y HN 0.063 nan 8.280 nan 0.000 0.466 236 P HA 0.122 nan 4.420 nan 0.000 0.274 236 P C -2.211 175.059 177.300 -0.050 0.000 1.231 236 P CA -1.600 61.560 63.100 0.099 0.000 0.790 236 P CB 1.372 33.137 31.700 0.108 0.000 0.951 237 P HA -0.053 nan 4.420 nan 0.000 0.220 237 P C -0.244 176.336 177.300 -1.201 0.000 1.148 237 P CA 1.402 63.585 63.100 -1.529 0.000 0.803 237 P CB -0.016 30.271 31.700 -2.355 0.000 0.782 238 F N 1.000 120.834 119.950 -0.193 0.000 2.496 238 F HA 0.462 5.216 4.527 0.377 0.000 0.341 238 F C 0.103 175.900 175.800 -0.003 0.000 1.134 238 F CA -1.449 56.464 58.000 -0.145 0.000 0.968 238 F CB 0.838 39.785 39.000 -0.088 0.000 1.205 238 F HN -0.206 nan 8.300 nan 0.000 0.436 239 F N 0.771 120.765 119.950 0.074 0.000 2.650 239 F HA 1.026 5.780 4.527 0.378 0.000 0.320 239 F C -0.855 174.954 175.800 0.015 0.000 1.091 239 F CA -1.871 56.157 58.000 0.047 0.000 0.962 239 F CB 1.635 40.661 39.000 0.043 0.000 1.363 239 F HN 0.714 nan 8.300 nan 0.000 0.482 240 A N 1.015 124.020 122.820 0.308 0.000 2.522 240 A HA 0.366 4.913 4.320 0.379 0.000 0.294 240 A C -0.491 177.168 177.584 0.125 0.000 1.001 240 A CA -0.482 51.646 52.037 0.152 0.000 0.642 240 A CB 0.222 19.225 19.000 0.004 0.000 1.326 240 A HN 0.730 nan 8.150 nan 0.000 0.435 241 D N 0.330 120.776 120.400 0.077 0.000 2.144 241 D HA -0.052 4.816 4.640 0.379 0.000 0.199 241 D C 0.729 177.039 176.300 0.016 0.000 0.984 241 D CA 2.178 56.207 54.000 0.049 0.000 0.834 241 D CB 0.229 41.049 40.800 0.033 0.000 0.955 241 D HN 0.688 nan 8.370 nan 0.000 0.465 242 Q N -0.844 118.947 119.800 -0.014 0.000 2.375 242 Q HA 0.375 4.942 4.340 0.379 0.000 0.271 242 Q C -2.492 173.429 176.000 -0.133 0.000 1.074 242 Q CA -1.803 53.972 55.803 -0.048 0.000 0.808 242 Q CB 2.339 31.057 28.738 -0.033 0.000 1.327 242 Q HN -0.299 nan 8.270 nan 0.000 0.441 243 P HA -0.279 nan 4.420 nan 0.000 0.222 243 P C 1.232 178.053 177.300 -0.798 0.000 1.159 243 P CA 1.481 64.297 63.100 -0.473 0.000 0.920 243 P CB 0.063 31.583 31.700 -0.301 0.000 0.793 244 I N -1.096 119.230 120.570 -0.406 0.000 2.264 244 I HA -0.329 4.069 4.170 0.379 0.000 0.248 244 I C 2.161 178.173 176.117 -0.175 0.000 1.111 244 I CA 1.692 62.868 61.300 -0.206 0.000 1.382 244 I CB -0.184 37.815 38.000 -0.001 0.000 1.060 244 I HN 0.033 nan 8.210 nan 0.000 0.418 245 Q N 0.215 119.915 119.800 -0.167 0.000 2.172 245 Q HA -0.130 4.438 4.340 0.379 0.000 0.200 245 Q C 2.202 178.133 176.000 -0.116 0.000 0.964 245 Q CA 1.328 57.070 55.803 -0.102 0.000 0.855 245 Q CB 0.016 28.710 28.738 -0.072 0.000 0.918 245 Q HN 0.554 nan 8.270 nan 0.000 0.444 246 I N -0.126 120.330 120.570 -0.191 0.000 2.226 246 I HA -0.286 4.111 4.170 0.379 0.000 0.245 246 I C 1.697 177.758 176.117 -0.093 0.000 1.100 246 I CA 1.095 62.317 61.300 -0.129 0.000 1.374 246 I CB -0.288 37.629 38.000 -0.138 0.000 1.057 246 I HN 0.181 nan 8.210 nan 0.000 0.413 247 Y N 1.125 121.389 120.300 -0.060 0.000 2.165 247 Y HA -0.233 4.544 4.550 0.377 0.000 0.286 247 Y C 2.553 178.372 175.900 -0.134 0.000 1.155 247 Y CA 0.886 58.921 58.100 -0.108 0.000 1.164 247 Y CB -1.109 37.301 38.460 -0.084 0.000 0.978 247 Y HN 0.235 nan 8.280 nan 0.000 0.513 248 E N 0.164 120.389 120.200 0.042 0.000 2.085 248 E HA -0.207 4.371 4.350 0.379 0.000 0.194 248 E C 2.121 178.683 176.600 -0.063 0.000 0.994 248 E CA 1.259 57.650 56.400 -0.015 0.000 0.801 248 E CB -0.099 29.590 29.700 -0.018 0.000 0.743 248 E HN 0.456 nan 8.360 nan 0.000 0.453 249 K N 0.271 120.624 120.400 -0.079 0.000 2.097 249 K HA -0.097 4.450 4.320 0.379 0.000 0.205 249 K C 2.158 178.577 176.600 -0.300 0.000 1.050 249 K CA 0.851 57.084 56.287 -0.090 0.000 0.938 249 K CB -0.063 32.450 32.500 0.023 0.000 0.718 249 K HN 0.145 nan 8.250 nan 0.000 0.442 250 I N 0.994 121.274 120.570 -0.483 0.000 2.252 250 I HA -0.234 4.164 4.170 0.379 0.000 0.245 250 I C 2.284 178.175 176.117 -0.376 0.000 1.102 250 I CA 1.041 61.906 61.300 -0.725 0.000 1.385 250 I CB -0.202 37.507 38.000 -0.484 0.000 1.064 250 I HN 0.014 nan 8.210 nan 0.000 0.414 251 V N -1.964 117.808 119.914 -0.236 0.000 2.951 251 V HA -0.086 4.262 4.120 0.379 0.000 0.255 251 V C 2.413 178.445 176.094 -0.103 0.000 1.088 251 V CA 1.458 63.656 62.300 -0.171 0.000 1.109 251 V CB -0.557 31.185 31.823 -0.135 0.000 0.724 251 V HN 0.490 nan 8.190 nan 0.000 0.471 252 S N 1.143 116.791 115.700 -0.087 0.000 2.423 252 S HA 0.134 4.831 4.470 0.379 0.000 0.231 252 S C 1.891 176.488 174.600 -0.005 0.000 1.014 252 S CA 1.050 59.226 58.200 -0.039 0.000 0.965 252 S CB -0.915 62.267 63.200 -0.030 0.000 0.785 252 S HN 2.044 nan 8.310 nan 0.000 0.495 253 G N 1.482 110.288 108.800 0.011 0.000 2.273 253 G HA2 -0.250 3.937 3.960 0.379 0.000 0.280 253 G HA3 -0.250 3.937 3.960 0.379 0.000 0.280 253 G C -0.293 174.666 174.900 0.098 0.000 1.047 253 G CA 0.345 45.504 45.100 0.097 0.000 0.869 253 G HN 0.650 nan 8.290 nan 0.000 0.502 254 K N -0.036 120.420 120.400 0.093 0.000 2.339 254 K HA 0.590 5.137 4.320 0.379 0.000 0.264 254 K C 0.028 176.659 176.600 0.051 0.000 0.986 254 K CA -0.775 55.540 56.287 0.047 0.000 0.866 254 K CB 2.556 35.064 32.500 0.013 0.000 1.103 254 K HN 0.242 nan 8.250 nan 0.000 0.441 255 V N 1.134 120.992 119.914 -0.093 0.000 2.680 255 V HA 0.549 4.896 4.120 0.379 0.000 0.309 255 V C -0.189 175.604 176.094 -0.502 0.000 1.052 255 V CA -1.228 60.859 62.300 -0.355 0.000 0.908 255 V CB 1.799 33.283 31.823 -0.565 0.000 1.001 255 V HN 0.679 nan 8.190 nan 0.000 0.431 256 R N 2.101 122.292 120.500 -0.515 0.000 2.589 256 R HA 0.689 5.256 4.340 0.379 0.000 0.293 256 R C -1.673 174.287 176.300 -0.568 0.000 0.963 256 R CA -0.457 55.382 56.100 -0.434 0.000 0.905 256 R CB 2.194 32.371 30.300 -0.205 0.000 1.144 256 R HN 0.640 nan 8.270 nan 0.000 0.459 257 F N 1.721 121.594 119.950 -0.128 0.000 2.450 257 F HA 0.404 5.157 4.527 0.377 0.000 0.332 257 F C -1.599 173.908 175.800 -0.489 0.000 1.093 257 F CA -2.682 55.101 58.000 -0.361 0.000 1.003 257 F CB 0.662 39.494 39.000 -0.280 0.000 1.151 257 F HN 0.247 nan 8.300 nan 0.000 0.474 258 P HA 0.054 nan 4.420 nan 0.000 0.267 258 P C 0.533 177.577 177.300 -0.427 0.000 1.200 258 P CA -0.021 62.739 63.100 -0.566 0.000 0.772 258 P CB 0.624 31.749 31.700 -0.960 0.000 0.855 259 S N 0.815 116.419 115.700 -0.161 0.000 2.547 259 S HA -0.195 4.502 4.470 0.379 0.000 0.235 259 S C 1.336 175.938 174.600 0.003 0.000 0.980 259 S CA 1.173 59.341 58.200 -0.052 0.000 0.941 259 S CB -1.243 61.965 63.200 0.012 0.000 0.763 259 S HN 0.712 nan 8.310 nan 0.000 0.532 260 H N -1.577 117.511 119.070 0.030 0.000 2.563 260 H HA 0.410 5.192 4.556 0.378 0.000 0.264 260 H C -0.016 175.429 175.328 0.195 0.000 0.957 260 H CA -0.634 55.469 56.048 0.092 0.000 1.173 260 H CB -0.462 29.352 29.762 0.087 0.000 1.420 260 H HN 0.256 nan 8.280 nan 0.000 0.551 261 F N 3.286 123.007 119.950 -0.383 0.000 2.578 261 F HA 0.099 4.854 4.527 0.381 0.000 0.376 261 F C 1.110 176.819 175.800 -0.151 0.000 1.085 261 F CA -0.679 57.152 58.000 -0.282 0.000 1.260 261 F CB 0.361 39.127 39.000 -0.390 0.000 1.095 261 F HN 0.322 nan 8.300 nan 0.000 0.573 262 S N 1.192 116.909 115.700 0.028 0.000 2.589 262 S HA 0.111 4.809 4.470 0.379 0.000 0.265 262 S C 1.189 175.766 174.600 -0.039 0.000 1.342 262 S CA -0.157 58.055 58.200 0.019 0.000 1.005 262 S CB 0.873 64.107 63.200 0.056 0.000 0.909 262 S HN 0.656 nan 8.310 nan 0.000 0.555 263 S N 0.191 115.876 115.700 -0.023 0.000 2.428 263 S HA -0.092 4.605 4.470 0.379 0.000 0.230 263 S C 1.026 175.594 174.600 -0.053 0.000 1.014 263 S CA 0.776 58.943 58.200 -0.056 0.000 0.957 263 S CB -0.651 62.535 63.200 -0.024 0.000 0.784 263 S HN 0.736 nan 8.310 nan 0.000 0.499 264 D N 1.822 122.235 120.400 0.022 0.000 2.084 264 D HA -0.047 4.821 4.640 0.379 0.000 0.194 264 D C 1.908 178.183 176.300 -0.043 0.000 0.990 264 D CA 0.968 55.041 54.000 0.122 0.000 0.826 264 D CB -0.572 40.382 40.800 0.255 0.000 0.971 264 D HN 0.346 nan 8.370 nan 0.000 0.453 265 L N 1.463 122.546 121.223 -0.233 0.000 2.012 265 L HA -0.159 4.408 4.340 0.379 0.000 0.210 265 L C 1.892 178.380 176.870 -0.636 0.000 1.073 265 L CA 1.814 56.198 54.840 -0.761 0.000 0.748 265 L CB -0.444 41.114 42.059 -0.835 0.000 0.891 265 L HN -0.114 nan 8.230 nan 0.000 0.431 266 K N -0.691 119.402 120.400 -0.513 0.000 2.152 266 K HA -0.232 4.316 4.320 0.379 0.000 0.206 266 K C 1.823 178.094 176.600 -0.547 0.000 1.048 266 K CA 1.665 57.486 56.287 -0.778 0.000 0.933 266 K CB -0.253 31.833 32.500 -0.690 0.000 0.721 266 K HN 0.500 nan 8.250 nan 0.000 0.447 267 D N 0.899 121.126 120.400 -0.288 0.000 2.103 267 D HA -0.118 4.750 4.640 0.379 0.000 0.199 267 D C 1.852 178.060 176.300 -0.155 0.000 0.978 267 D CA 0.567 54.493 54.000 -0.123 0.000 0.829 267 D CB 0.045 40.872 40.800 0.046 0.000 0.981 267 D HN 0.012 nan 8.370 nan 0.000 0.464 268 L N 0.259 121.298 121.223 -0.306 0.000 2.013 268 L HA -0.178 4.389 4.340 0.379 0.000 0.212 268 L C 2.252 178.871 176.870 -0.418 0.000 1.073 268 L CA 1.292 55.767 54.840 -0.609 0.000 0.753 268 L CB -0.291 41.218 42.059 -0.917 0.000 0.890 268 L HN 0.271 nan 8.230 nan 0.000 0.432 269 L N -1.088 119.904 121.223 -0.386 0.000 2.240 269 L HA -0.166 4.401 4.340 0.379 0.000 0.211 269 L C 2.608 179.441 176.870 -0.062 0.000 1.106 269 L CA 0.682 55.401 54.840 -0.202 0.000 0.793 269 L CB -0.398 41.602 42.059 -0.099 0.000 0.927 269 L HN 0.231 nan 8.230 nan 0.000 0.446 270 R N 0.253 120.709 120.500 -0.072 0.000 2.189 270 R HA -0.082 4.485 4.340 0.379 0.000 0.218 270 R C 1.629 177.896 176.300 -0.056 0.000 1.074 270 R CA 1.188 57.311 56.100 0.038 0.000 0.991 270 R CB -0.006 30.319 30.300 0.041 0.000 0.883 270 R HN 0.428 nan 8.270 nan 0.000 0.457 271 N N -0.849 117.721 118.700 -0.217 0.000 2.392 271 N HA 0.046 5.013 4.740 0.379 0.000 0.177 271 N C 1.083 176.503 175.510 -0.150 0.000 1.066 271 N CA 0.271 53.120 53.050 -0.334 0.000 0.895 271 N CB 0.390 38.243 38.487 -1.058 0.000 0.988 271 N HN 0.092 nan 8.380 nan 0.000 0.457 272 L N -0.063 121.102 121.223 -0.096 0.000 2.253 272 L HA 0.143 4.710 4.340 0.379 0.000 0.205 272 L C 0.746 177.612 176.870 -0.006 0.000 1.078 272 L CA 0.563 55.430 54.840 0.046 0.000 0.805 272 L CB 0.066 42.151 42.059 0.043 0.000 0.963 272 L HN 0.136 nan 8.230 nan 0.000 0.459 273 L N 0.532 121.658 121.223 -0.162 0.000 2.862 273 L HA 0.112 4.679 4.340 0.379 0.000 0.240 273 L C 0.252 177.197 176.870 0.125 0.000 1.283 273 L CA -0.323 54.276 54.840 -0.402 0.000 1.117 273 L CB -0.411 41.380 42.059 -0.447 0.000 1.444 273 L HN 0.143 nan 8.230 nan 0.000 0.456 274 Q N 0.149 120.105 119.800 0.261 0.000 2.296 274 Q HA 0.076 4.644 4.340 0.379 0.000 0.263 274 Q C 0.814 177.066 176.000 0.420 0.000 1.026 274 Q CA 0.227 56.206 55.803 0.294 0.000 0.912 274 Q CB 1.538 30.399 28.738 0.205 0.000 1.198 274 Q HN 0.147 nan 8.270 nan 0.000 0.407 275 V N 2.934 123.040 119.914 0.320 0.000 2.515 275 V HA -0.136 4.212 4.120 0.379 0.000 0.250 275 V C 0.457 176.591 176.094 0.067 0.000 1.058 275 V CA 1.571 63.960 62.300 0.149 0.000 1.064 275 V CB -0.365 31.507 31.823 0.082 0.000 0.675 275 V HN 0.780 nan 8.190 nan 0.000 0.461 276 D N -0.248 120.210 120.400 0.097 0.000 2.336 276 D HA 0.133 5.000 4.640 0.379 0.000 0.249 276 D C 1.048 177.403 176.300 0.092 0.000 1.213 276 D CA 0.157 54.200 54.000 0.072 0.000 0.870 276 D CB 0.974 41.818 40.800 0.072 0.000 1.076 276 D HN 0.097 nan 8.370 nan 0.000 0.483 277 L N 2.734 123.995 121.223 0.064 0.000 2.129 277 L HA -0.205 4.363 4.340 0.379 0.000 0.212 277 L C 2.365 179.286 176.870 0.084 0.000 1.087 277 L CA 1.732 56.617 54.840 0.075 0.000 0.757 277 L CB -0.424 41.659 42.059 0.040 0.000 0.896 277 L HN 0.583 nan 8.230 nan 0.000 0.434 278 T N -4.362 110.234 114.554 0.070 0.000 3.113 278 T HA -0.057 4.520 4.350 0.379 0.000 0.256 278 T C 1.605 176.356 174.700 0.086 0.000 1.131 278 T CA 0.503 62.642 62.100 0.065 0.000 1.074 278 T CB 0.059 68.956 68.868 0.048 0.000 0.944 278 T HN 0.251 nan 8.240 nan 0.000 0.516 279 K N -0.041 120.427 120.400 0.112 0.000 2.360 279 K HA 0.279 4.826 4.320 0.379 0.000 0.196 279 K C 0.929 177.654 176.600 0.209 0.000 1.049 279 K CA -0.416 55.957 56.287 0.143 0.000 1.049 279 K CB 0.510 33.083 32.500 0.122 0.000 0.881 279 K HN 0.194 nan 8.250 nan 0.000 0.542 280 R N 1.380 122.004 120.500 0.207 0.000 2.449 280 R HA 0.019 4.587 4.340 0.379 0.000 0.296 280 R C -0.688 175.803 176.300 0.318 0.000 1.047 280 R CA -0.279 55.980 56.100 0.266 0.000 1.018 280 R CB 0.171 30.636 30.300 0.276 0.000 0.962 280 R HN -0.209 nan 8.270 nan 0.000 0.428 281 F N 3.340 123.315 119.950 0.043 0.000 2.629 281 F HA 0.085 4.838 4.527 0.376 0.000 0.369 281 F C 1.795 177.468 175.800 -0.211 0.000 1.125 281 F CA 1.601 59.566 58.000 -0.058 0.000 1.330 281 F CB 0.756 39.736 39.000 -0.034 0.000 1.071 281 F HN 0.886 nan 8.300 nan 0.000 0.595 282 G N 2.709 111.279 108.800 -0.384 0.000 2.454 282 G HA2 -0.383 3.804 3.960 0.379 0.000 0.225 282 G HA3 -0.383 3.804 3.960 0.379 0.000 0.225 282 G C 1.058 175.855 174.900 -0.170 0.000 1.138 282 G CA 0.371 45.039 45.100 -0.721 0.000 0.667 282 G HN 0.608 nan 8.290 nan 0.000 0.512 283 N N 1.027 119.737 118.700 0.016 0.000 2.276 283 N HA 0.424 5.391 4.740 0.379 0.000 0.212 283 N C 0.869 176.390 175.510 0.019 0.000 1.127 283 N CA 0.069 53.159 53.050 0.067 0.000 0.834 283 N CB -0.152 38.410 38.487 0.124 0.000 1.014 283 N HN 0.607 nan 8.380 nan 0.000 0.491 284 L N -0.828 120.373 121.223 -0.038 0.000 2.635 284 L HA 0.424 4.991 4.340 0.379 0.000 0.250 284 L C 1.986 178.817 176.870 -0.065 0.000 1.117 284 L CA -0.560 54.252 54.840 -0.046 0.000 0.834 284 L CB 0.146 42.156 42.059 -0.081 0.000 1.544 284 L HN -0.093 nan 8.230 nan 0.000 0.511 285 K N 0.087 120.451 120.400 -0.060 0.000 2.097 285 K HA -0.120 4.427 4.320 0.379 0.000 0.205 285 K C 1.337 177.891 176.600 -0.077 0.000 1.050 285 K CA 2.104 58.358 56.287 -0.054 0.000 0.938 285 K CB -1.293 31.183 32.500 -0.040 0.000 0.718 285 K HN 0.763 nan 8.250 nan 0.000 0.442 286 N N -0.820 117.810 118.700 -0.117 0.000 2.467 286 N HA 0.273 5.240 4.740 0.379 0.000 0.184 286 N C 1.243 176.655 175.510 -0.164 0.000 1.106 286 N CA 0.362 53.330 53.050 -0.137 0.000 0.892 286 N CB 0.454 38.842 38.487 -0.165 0.000 0.969 286 N HN 0.695 nan 8.380 nan 0.000 0.454 287 G N 0.799 109.499 108.800 -0.167 0.000 2.556 287 G HA2 -0.385 3.802 3.960 0.379 0.000 0.283 287 G HA3 -0.385 3.802 3.960 0.379 0.000 0.283 287 G C 0.809 175.528 174.900 -0.301 0.000 1.177 287 G CA 0.156 45.156 45.100 -0.166 0.000 0.978 287 G HN 0.168 nan 8.290 nan 0.000 0.554 288 V N 1.581 121.336 119.914 -0.265 0.000 2.720 288 V HA -0.109 4.239 4.120 0.379 0.000 0.256 288 V C 2.431 178.297 176.094 -0.380 0.000 1.082 288 V CA 3.003 65.064 62.300 -0.397 0.000 1.101 288 V CB -0.881 30.823 31.823 -0.198 0.000 0.693 288 V HN 0.624 nan 8.190 nan 0.000 0.479 289 N N 0.073 118.596 118.700 -0.293 0.000 2.443 289 N HA -0.146 4.821 4.740 0.379 0.000 0.184 289 N C 1.239 176.592 175.510 -0.262 0.000 1.037 289 N CA 1.268 54.160 53.050 -0.263 0.000 0.896 289 N CB -0.099 38.274 38.487 -0.189 0.000 0.959 289 N HN 0.517 nan 8.380 nan 0.000 0.442 290 D N 0.437 120.609 120.400 -0.381 0.000 2.219 290 D HA -0.036 4.831 4.640 0.379 0.000 0.205 290 D C 1.757 177.891 176.300 -0.276 0.000 0.970 290 D CA 0.685 54.364 54.000 -0.536 0.000 0.851 290 D CB 0.124 40.230 40.800 -1.155 0.000 0.943 290 D HN 0.377 nan 8.370 nan 0.000 0.488 291 I N 0.687 121.141 120.570 -0.194 0.000 2.339 291 I HA -0.146 4.251 4.170 0.379 0.000 0.245 291 I C 2.238 178.415 176.117 0.101 0.000 1.096 291 I CA 0.707 62.059 61.300 0.087 0.000 1.408 291 I CB 0.018 37.940 38.000 -0.131 0.000 1.092 291 I HN -0.168 nan 8.210 nan 0.000 0.423 292 K N 0.693 120.972 120.400 -0.202 0.000 2.147 292 K HA -0.103 4.444 4.320 0.379 0.000 0.205 292 K C 1.285 178.016 176.600 0.219 0.000 1.049 292 K CA 1.043 57.195 56.287 -0.226 0.000 0.936 292 K CB -0.181 31.841 32.500 -0.796 0.000 0.722 292 K HN 0.304 nan 8.250 nan 0.000 0.446 293 N N 0.110 118.898 118.700 0.146 0.000 2.280 293 N HA -0.067 4.900 4.740 0.379 0.000 0.192 293 N C 0.251 175.928 175.510 0.278 0.000 1.109 293 N CA 0.178 53.339 53.050 0.186 0.000 0.855 293 N CB 0.028 38.550 38.487 0.058 0.000 0.974 293 N HN 0.226 nan 8.380 nan 0.000 0.482 294 H N 1.501 120.764 119.070 0.322 0.000 2.929 294 H HA -0.026 4.758 4.556 0.380 0.000 0.358 294 H C 1.167 176.707 175.328 0.353 0.000 1.111 294 H CA 0.704 56.983 56.048 0.384 0.000 1.409 294 H CB 1.257 31.335 29.762 0.527 0.000 1.373 294 H HN -0.204 nan 8.280 nan 0.000 0.610 295 K N 3.384 123.947 120.400 0.271 0.000 2.074 295 K HA -0.210 4.337 4.320 0.379 0.000 0.209 295 K C 1.957 178.778 176.600 0.369 0.000 1.048 295 K CA 1.596 58.037 56.287 0.256 0.000 0.926 295 K CB -0.835 31.726 32.500 0.102 0.000 0.713 295 K HN 0.773 nan 8.250 nan 0.000 0.444 296 W N 0.049 121.560 121.300 0.352 0.000 2.325 296 W HA -0.095 4.788 4.660 0.372 0.000 0.299 296 W C 1.113 177.534 176.519 -0.164 0.000 1.215 296 W CA 1.409 58.719 57.345 -0.057 0.000 1.244 296 W CB -0.252 28.994 29.460 -0.357 0.000 1.140 296 W HN 0.229 nan 8.180 nan 0.000 0.523 297 F N -0.057 120.028 119.950 0.225 0.000 2.713 297 F HA 0.300 5.052 4.527 0.375 0.000 0.294 297 F C 1.830 177.634 175.800 0.006 0.000 1.152 297 F CA 0.397 58.416 58.000 0.032 0.000 1.385 297 F CB -0.872 38.325 39.000 0.329 0.000 0.981 297 F HN -0.063 nan 8.300 nan 0.000 0.514 298 A N -0.269 122.627 122.820 0.125 0.000 2.066 298 A HA -0.101 4.446 4.320 0.379 0.000 0.218 298 A C 2.174 179.762 177.584 0.007 0.000 1.157 298 A CA 1.789 53.885 52.037 0.098 0.000 0.670 298 A CB -0.823 18.221 19.000 0.075 0.000 0.804 298 A HN 0.355 nan 8.150 nan 0.000 0.453 299 T N -3.936 110.570 114.554 -0.080 0.000 3.069 299 T HA 0.156 4.734 4.350 0.379 0.000 0.252 299 T C 0.429 175.025 174.700 -0.172 0.000 1.053 299 T CA 0.354 62.384 62.100 -0.118 0.000 0.964 299 T CB -0.350 68.428 68.868 -0.149 0.000 1.005 299 T HN 0.096 nan 8.240 nan 0.000 0.532 300 T N 3.602 118.015 114.554 -0.235 0.000 2.761 300 T HA 0.235 4.812 4.350 0.379 0.000 0.296 300 T C -0.514 173.903 174.700 -0.470 0.000 0.934 300 T CA -0.287 61.545 62.100 -0.447 0.000 1.091 300 T CB 0.808 69.222 68.868 -0.757 0.000 0.896 300 T HN 0.243 nan 8.240 nan 0.000 0.515 301 D N 2.618 122.832 120.400 -0.311 0.000 2.441 301 D HA 0.138 5.005 4.640 0.379 0.000 0.221 301 D C 0.406 176.630 176.300 -0.128 0.000 1.156 301 D CA -0.789 53.117 54.000 -0.156 0.000 0.896 301 D CB 0.307 41.079 40.800 -0.047 0.000 1.028 301 D HN 0.595 nan 8.370 nan 0.000 0.509 302 W N 3.153 124.482 121.300 0.047 0.000 2.342 302 W HA -0.113 4.766 4.660 0.364 0.000 0.297 302 W C 2.120 178.690 176.519 0.084 0.000 1.213 302 W CA 0.204 57.581 57.345 0.053 0.000 1.251 302 W CB -0.181 29.291 29.460 0.022 0.000 1.136 302 W HN 0.448 nan 8.180 nan 0.000 0.526 303 I N -0.121 120.614 120.570 0.274 0.000 2.286 303 I HA -0.255 4.142 4.170 0.379 0.000 0.245 303 I C 2.606 178.827 176.117 0.173 0.000 1.104 303 I CA 1.147 62.562 61.300 0.191 0.000 1.397 303 I CB -0.984 37.084 38.000 0.112 0.000 1.072 303 I HN -0.042 nan 8.210 nan 0.000 0.417 304 A N 1.450 124.342 122.820 0.120 0.000 1.908 304 A HA -0.204 4.344 4.320 0.379 0.000 0.218 304 A C 2.264 179.935 177.584 0.146 0.000 1.181 304 A CA 1.510 53.606 52.037 0.098 0.000 0.627 304 A CB -0.659 18.375 19.000 0.056 0.000 0.818 304 A HN 0.311 nan 8.150 nan 0.000 0.445 305 I N -1.638 119.031 120.570 0.166 0.000 2.179 305 I HA -0.238 4.159 4.170 0.379 0.000 0.242 305 I C 2.448 178.779 176.117 0.356 0.000 1.088 305 I CA 1.801 63.247 61.300 0.244 0.000 1.357 305 I CB -1.410 36.657 38.000 0.113 0.000 1.051 305 I HN 0.593 nan 8.210 nan 0.000 0.409 306 Y N 2.291 122.710 120.300 0.199 0.000 2.207 306 Y HA -0.248 4.541 4.550 0.398 0.000 0.287 306 Y C 2.483 178.291 175.900 -0.154 0.000 1.156 306 Y CA 1.760 59.880 58.100 0.034 0.000 1.182 306 Y CB -0.241 38.171 38.460 -0.080 0.000 0.979 306 Y HN 0.279 nan 8.280 nan 0.000 0.521 307 Q N 0.225 119.947 119.800 -0.130 0.000 2.403 307 Q HA 0.093 4.660 4.340 0.379 0.000 0.203 307 Q C -0.150 175.700 176.000 -0.251 0.000 0.932 307 Q CA 0.339 56.004 55.803 -0.230 0.000 0.945 307 Q CB 0.205 28.925 28.738 -0.030 0.000 1.045 307 Q HN 0.416 nan 8.270 nan 0.000 0.511 308 R N 0.970 121.336 120.500 -0.224 0.000 3.336 308 R HA -0.191 4.376 4.340 0.379 0.000 0.260 308 R C 0.138 176.394 176.300 -0.075 0.000 1.032 308 R CA 0.944 56.844 56.100 -0.333 0.000 0.693 308 R CB -1.697 28.176 30.300 -0.711 0.000 1.134 308 R HN 0.354 nan 8.270 nan 0.000 0.433 309 K N -1.174 119.258 120.400 0.054 0.000 2.374 309 K HA 0.177 4.724 4.320 0.379 0.000 0.202 309 K C 0.410 177.077 176.600 0.112 0.000 1.040 309 K CA -0.275 56.050 56.287 0.064 0.000 1.085 309 K CB 0.869 33.382 32.500 0.020 0.000 0.873 309 K HN 0.000 nan 8.250 nan 0.000 0.539 310 V N 3.113 123.155 119.914 0.212 0.000 2.637 310 V HA 0.124 4.471 4.120 0.379 0.000 0.296 310 V C 0.570 176.741 176.094 0.128 0.000 1.046 310 V CA 0.199 62.599 62.300 0.167 0.000 1.066 310 V CB 0.731 32.698 31.823 0.239 0.000 0.968 310 V HN 0.465 nan 8.190 nan 0.000 0.483 311 E N 3.331 123.502 120.200 -0.048 0.000 2.290 311 E HA 0.590 5.167 4.350 0.379 0.000 0.277 311 E C 0.294 176.646 176.600 -0.413 0.000 1.035 311 E CA -0.053 56.258 56.400 -0.147 0.000 0.873 311 E CB 0.913 30.525 29.700 -0.147 0.000 1.029 311 E HN 1.260 nan 8.360 nan 0.000 0.419 312 A N 4.093 126.619 122.820 -0.490 0.000 2.425 312 A HA 0.503 5.050 4.320 0.379 0.000 0.249 312 A C -0.978 176.146 177.584 -0.766 0.000 1.084 312 A CA -0.641 50.815 52.037 -0.968 0.000 0.781 312 A CB 0.302 18.928 19.000 -0.623 0.000 1.019 312 A HN 0.634 nan 8.150 nan 0.000 0.490 313 P HA 0.030 nan 4.420 nan 0.000 0.234 313 P C -0.405 176.589 177.300 -0.510 0.000 1.167 313 P CA 0.962 63.614 63.100 -0.746 0.000 0.763 313 P CB -0.087 30.990 31.700 -1.038 0.000 0.835 314 F N 0.234 119.830 119.950 -0.591 0.000 2.881 314 F HA 0.424 5.174 4.527 0.371 0.000 0.348 314 F C -1.854 173.802 175.800 -0.240 0.000 1.240 314 F CA -1.460 56.316 58.000 -0.372 0.000 1.130 314 F CB 0.623 39.417 39.000 -0.343 0.000 1.417 314 F HN -0.414 nan 8.300 nan 0.000 0.585 315 I N 8.512 128.647 120.570 -0.725 0.000 2.339 315 I HA 0.459 4.856 4.170 0.379 0.000 0.290 315 I C -2.014 173.538 176.117 -0.942 0.000 0.994 315 I CA -2.213 58.693 61.300 -0.657 0.000 1.191 315 I CB 1.451 39.255 38.000 -0.327 0.000 1.343 315 I HN 0.359 nan 8.210 nan 0.000 0.458 316 P HA 0.232 nan 4.420 nan 0.000 0.275 316 P C -0.636 176.508 177.300 -0.261 0.000 1.228 316 P CA -0.607 62.126 63.100 -0.612 0.000 0.786 316 P CB 0.438 31.933 31.700 -0.341 0.000 0.927 317 K N 0.672 120.996 120.400 -0.126 0.000 2.383 317 K HA 0.504 5.052 4.320 0.379 0.000 0.286 317 K C -0.213 176.384 176.600 -0.005 0.000 1.051 317 K CA -0.121 56.137 56.287 -0.048 0.000 0.974 317 K CB -0.924 31.576 32.500 -0.001 0.000 0.968 317 K HN 0.566 nan 8.250 nan 0.000 0.475 318 F N 1.298 121.244 119.950 -0.006 0.000 2.477 318 F HA 0.636 5.390 4.527 0.379 0.000 0.335 318 F C 1.169 176.985 175.800 0.027 0.000 1.130 318 F CA -0.693 57.324 58.000 0.027 0.000 0.948 318 F CB 0.724 39.739 39.000 0.024 0.000 1.154 318 F HN 0.886 nan 8.300 nan 0.000 0.439 319 K N 1.407 121.832 120.400 0.040 0.000 2.296 319 K HA 0.565 5.113 4.320 0.379 0.000 0.200 319 K C 1.137 177.755 176.600 0.030 0.000 1.048 319 K CA 0.979 57.285 56.287 0.033 0.000 0.966 319 K CB -0.295 32.228 32.500 0.038 0.000 0.754 319 K HN 2.663 nan 8.250 nan 0.000 0.466 320 G N -0.323 108.498 108.800 0.035 0.000 2.325 320 G HA2 0.413 4.600 3.960 0.379 0.000 0.297 320 G HA3 0.413 4.600 3.960 0.379 0.000 0.297 320 G C -3.307 171.603 174.900 0.017 0.000 1.448 320 G CA -0.402 44.714 45.100 0.027 0.000 0.838 320 G HN 0.042 nan 8.290 nan 0.000 0.579 321 P HA 0.384 nan 4.420 nan 0.000 0.265 321 P C 1.051 178.158 177.300 -0.321 0.000 1.193 321 P CA 1.588 64.649 63.100 -0.064 0.000 0.765 321 P CB 1.015 32.739 31.700 0.041 0.000 0.823 322 G N 1.611 110.090 108.800 -0.536 0.000 2.175 322 G HA2 -0.212 3.975 3.960 0.379 0.000 0.244 322 G HA3 -0.212 3.975 3.960 0.379 0.000 0.244 322 G C -0.060 174.723 174.900 -0.196 0.000 0.982 322 G CA 0.139 44.822 45.100 -0.695 0.000 0.641 322 G HN 0.763 nan 8.290 nan 0.000 0.527 323 D N 1.083 121.478 120.400 -0.007 0.000 2.295 323 D HA 0.500 5.367 4.640 0.379 0.000 0.248 323 D C 1.391 177.830 176.300 0.231 0.000 1.154 323 D CA 0.520 54.576 54.000 0.094 0.000 0.857 323 D CB 0.823 41.681 40.800 0.098 0.000 1.117 323 D HN 0.302 nan 8.370 nan 0.000 0.468 324 T N 0.048 114.732 114.554 0.217 0.000 3.243 324 T HA 0.117 4.695 4.350 0.379 0.000 0.264 324 T C 1.191 176.110 174.700 0.366 0.000 1.000 324 T CA -0.120 62.196 62.100 0.359 0.000 0.901 324 T CB -0.350 68.640 68.868 0.203 0.000 1.083 324 T HN 0.230 nan 8.240 nan 0.000 0.559 325 S N 1.969 117.825 115.700 0.259 0.000 2.428 325 S HA -0.038 4.659 4.470 0.379 0.000 0.230 325 S C 1.607 176.304 174.600 0.161 0.000 1.014 325 S CA 0.119 58.428 58.200 0.182 0.000 0.957 325 S CB -0.398 62.879 63.200 0.129 0.000 0.784 325 S HN 0.498 nan 8.310 nan 0.000 0.499 326 N N 0.840 119.630 118.700 0.150 0.000 2.434 326 N HA 0.238 5.205 4.740 0.379 0.000 0.196 326 N C -1.033 174.313 175.510 -0.274 0.000 1.183 326 N CA 0.334 53.363 53.050 -0.036 0.000 0.849 326 N CB -0.045 38.403 38.487 -0.065 0.000 0.992 326 N HN 0.399 nan 8.380 nan 0.000 0.460 327 F N 0.487 120.524 119.950 0.145 0.000 2.520 327 F HA 0.271 5.019 4.527 0.368 0.000 0.322 327 F C 0.679 176.558 175.800 0.131 0.000 1.103 327 F CA -1.273 56.827 58.000 0.166 0.000 0.926 327 F CB 1.178 40.313 39.000 0.224 0.000 1.154 327 F HN -0.248 nan 8.300 nan 0.000 0.453 328 D N 1.549 122.113 120.400 0.273 0.000 2.364 328 D HA 0.020 4.887 4.640 0.379 0.000 0.236 328 D C -0.502 175.854 176.300 0.094 0.000 1.221 328 D CA 0.457 54.515 54.000 0.097 0.000 0.891 328 D CB 0.584 41.355 40.800 -0.049 0.000 1.190 328 D HN 0.375 nan 8.370 nan 0.000 0.449 329 D N 0.105 120.465 120.400 -0.067 0.000 2.175 329 D HA 0.294 5.161 4.640 0.379 0.000 0.248 329 D C -0.345 175.809 176.300 -0.242 0.000 1.047 329 D CA -0.116 53.876 54.000 -0.013 0.000 0.883 329 D CB 0.798 41.607 40.800 0.016 0.000 1.180 329 D HN 0.223 nan 8.370 nan 0.000 0.438 330 Y N -0.362 119.972 120.300 0.057 0.000 2.598 330 Y HA 0.417 5.194 4.550 0.378 0.000 0.340 330 Y C 1.059 176.979 175.900 0.033 0.000 1.038 330 Y CA -1.053 57.072 58.100 0.042 0.000 1.100 330 Y CB 0.472 38.954 38.460 0.036 0.000 1.281 330 Y HN 0.339 nan 8.280 nan 0.000 0.488 331 E N 0.999 121.304 120.200 0.174 0.000 2.344 331 E HA 0.238 4.815 4.350 0.379 0.000 0.270 331 E C -0.604 176.058 176.600 0.103 0.000 1.021 331 E CA -0.625 55.839 56.400 0.107 0.000 0.887 331 E CB 0.143 29.890 29.700 0.079 0.000 0.997 331 E HN 0.453 nan 8.360 nan 0.000 0.429 332 E N 2.023 122.268 120.200 0.076 0.000 2.283 332 E HA 0.273 4.850 4.350 0.379 0.000 0.278 332 E C -0.483 176.144 176.600 0.045 0.000 1.027 332 E CA -0.169 56.267 56.400 0.059 0.000 0.843 332 E CB 1.200 30.932 29.700 0.053 0.000 1.062 332 E HN 0.643 nan 8.360 nan 0.000 0.401 333 E N 1.553 121.774 120.200 0.035 0.000 2.207 333 E HA 0.187 4.764 4.350 0.379 0.000 0.270 333 E C -0.364 176.253 176.600 0.028 0.000 0.927 333 E CA -0.821 55.596 56.400 0.028 0.000 0.799 333 E CB 1.692 31.404 29.700 0.020 0.000 1.172 333 E HN 0.256 nan 8.360 nan 0.000 0.404 334 E N 1.507 121.724 120.200 0.028 0.000 2.373 334 E HA 0.171 4.748 4.350 0.379 0.000 0.263 334 E C -0.344 176.275 176.600 0.031 0.000 1.073 334 E CA -0.336 56.083 56.400 0.032 0.000 0.894 334 E CB 0.677 30.395 29.700 0.031 0.000 1.008 334 E HN 0.291 nan 8.360 nan 0.000 0.420 335 I N 3.087 123.682 120.570 0.043 0.000 2.310 335 I HA 0.140 4.537 4.170 0.379 0.000 0.287 335 I C 0.898 177.046 176.117 0.051 0.000 1.073 335 I CA -0.275 61.054 61.300 0.050 0.000 1.216 335 I CB -0.267 37.782 38.000 0.083 0.000 1.415 335 I HN 0.330 nan 8.210 nan 0.000 0.480 336 R N 5.359 125.880 120.500 0.035 0.000 2.340 336 R HA 0.688 5.255 4.340 0.379 0.000 0.300 336 R C -0.512 175.810 176.300 0.038 0.000 1.069 336 R CA -0.319 55.800 56.100 0.033 0.000 0.984 336 R CB 0.534 30.847 30.300 0.021 0.000 1.003 336 R HN 0.427 nan 8.270 nan 0.000 0.459 340 N N 2.817 121.529 118.700 0.020 0.000 2.370 340 N HA 0.333 5.300 4.740 0.379 0.000 0.303 340 N C -0.957 174.564 175.510 0.019 0.000 1.103 340 N CA -0.419 52.642 53.050 0.019 0.000 0.848 340 N CB 2.304 40.800 38.487 0.014 0.000 1.235 340 N HN 0.253 nan 8.380 nan 0.000 0.496 341 E N 1.103 121.316 120.200 0.022 0.000 2.257 341 E HA 0.160 4.737 4.350 0.379 0.000 0.278 341 E C -0.174 176.438 176.600 0.022 0.000 1.049 341 E CA -0.316 56.099 56.400 0.025 0.000 0.876 341 E CB 0.315 30.034 29.700 0.031 0.000 1.035 341 E HN 0.475 nan 8.360 nan 0.000 0.419 342 K N 2.695 123.105 120.400 0.017 0.000 2.297 342 K HA 0.182 4.729 4.320 0.379 0.000 0.286 342 K C 0.209 176.842 176.600 0.054 0.000 1.053 342 K CA 0.002 56.301 56.287 0.021 0.000 0.940 342 K CB -0.437 nan 32.500 nan 0.000 1.019 342 K HN 0.850 nan 8.250 nan 0.000 0.475 343 C N 1.859 121.195 119.300 0.060 0.000 3.896 343 C HA -0.129 4.558 4.460 0.379 0.000 0.300 343 C C 1.964 177.025 174.990 0.119 0.000 1.322 343 C CA -0.240 58.831 59.018 0.088 0.000 2.130 343 C CB -2.596 25.253 27.740 0.181 0.000 1.363 343 C HN 1.192 nan 8.230 nan 0.000 0.642 344 G N 0.440 109.280 108.800 0.067 0.000 2.403 344 G HA2 0.128 4.316 3.960 0.379 0.000 0.216 344 G HA3 0.128 4.316 3.960 0.379 0.000 0.216 344 G C 1.527 176.452 174.900 0.042 0.000 1.154 344 G CA 1.526 46.668 45.100 0.070 0.000 0.784 344 G HN 1.028 nan 8.290 nan 0.000 0.538 345 K N 0.791 121.189 120.400 -0.004 0.000 2.097 345 K HA 0.026 4.573 4.320 0.379 0.000 0.205 345 K C 2.199 178.740 176.600 -0.098 0.000 1.050 345 K CA 1.907 58.171 56.287 -0.038 0.000 0.938 345 K CB -0.612 31.861 32.500 -0.046 0.000 0.718 345 K HN 0.444 nan 8.250 nan 0.000 0.442 346 E N -0.812 119.279 120.200 -0.181 0.000 2.106 346 E HA 0.026 4.603 4.350 0.379 0.000 0.192 346 E C 0.820 177.065 176.600 -0.591 0.000 0.984 346 E CA 1.304 57.444 56.400 -0.434 0.000 0.806 346 E CB -0.051 29.278 29.700 -0.618 0.000 0.750 346 E HN 0.648 nan 8.360 nan 0.000 0.458 347 F N -0.205 119.733 119.950 -0.021 0.000 2.772 347 F HA 0.195 4.949 4.527 0.379 0.000 0.302 347 F C 1.647 177.483 175.800 0.060 0.000 1.136 347 F CA -0.195 57.811 58.000 0.011 0.000 1.322 347 F CB 0.191 39.151 39.000 -0.067 0.000 0.967 347 F HN -0.054 nan 8.300 nan 0.000 0.513 348 S N -0.023 115.745 115.700 0.113 0.000 2.423 348 S HA -0.239 4.458 4.470 0.379 0.000 0.231 348 S C 1.830 176.496 174.600 0.110 0.000 1.014 348 S CA 1.425 59.686 58.200 0.102 0.000 0.965 348 S CB -0.510 62.715 63.200 0.041 0.000 0.785 348 S HN 0.675 nan 8.310 nan 0.000 0.495 349 E N -0.232 120.025 120.200 0.094 0.000 2.358 349 E HA 0.010 4.587 4.350 0.379 0.000 0.195 349 E C 0.723 177.391 176.600 0.112 0.000 1.010 349 E CA -0.173 56.263 56.400 0.060 0.000 0.856 349 E CB -0.313 29.386 29.700 -0.003 0.000 0.795 349 E HN 0.542 nan 8.360 nan 0.000 0.504 350 F N 0.000 119.993 119.950 0.071 0.000 2.286 350 F HA 0.000 4.754 4.527 0.378 0.000 0.279 350 F CA 0.000 58.044 58.000 0.074 0.000 1.383 350 F CB 0.000 39.068 39.000 0.113 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574