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 3cdd_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEIVLKAGGK IYQGWTKIGI TRSLEAXSGA FDLEXTYKFX XXXXQYKAFI DATA SEQUENCE EPIKQGQACT VDIGGERVIT GYVDDWVPSY DESTITISVS GRDKTADLVD DATA SEQUENCE CSIDYPSGQF NNQTLTQIAD IVCKPFGIKV IVNTDVGEPF QRIQIEQGET DATA SEQUENCE PHELLARLAK QRGVLLTSDT FGNLVITRAS KTKAGVSLIL GDNVKAARGR DATA SEQUENCE FSWRQRFSKF TIKAXXXXXX XXDSAGLPTV GGIKADVTDS EIGRYRPLII DATA SEQUENCE VNEEVTTAEG AAKRGQWERQ RSIGKSNXAE YTVTGWRIPQ TGKLWNINTL DATA SEQUENCE VPVIDEIXGL DEEXLIASIL FSEDDAGRLA VISVVRPDAX D 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.535 176.600 -0.108 0.000 1.382 3 E CA 0.000 56.349 56.400 -0.086 0.000 0.976 3 E CB 0.000 29.636 29.700 -0.106 0.000 0.812 4 E N 1.755 121.916 120.200 -0.066 0.000 2.398 4 E HA 0.227 4.577 4.350 -0.000 0.000 0.263 4 E C 0.156 176.730 176.600 -0.043 0.000 1.046 4 E CA 0.114 56.487 56.400 -0.046 0.000 0.908 4 E CB 1.307 31.001 29.700 -0.010 0.000 0.963 4 E HN 0.395 nan 8.360 nan 0.000 0.431 5 I N 2.414 122.974 120.570 -0.016 0.000 2.336 5 I HA 0.138 4.308 4.170 -0.000 0.000 0.292 5 I C 0.028 176.248 176.117 0.171 0.000 0.991 5 I CA -0.706 60.611 61.300 0.028 0.000 1.227 5 I CB 1.295 39.287 38.000 -0.013 0.000 1.366 5 I HN 0.155 nan 8.210 nan 0.000 0.466 6 V N 4.839 124.837 119.914 0.140 0.000 2.823 6 V HA 0.637 4.757 4.120 -0.000 0.000 0.312 6 V C -0.983 175.216 176.094 0.175 0.000 1.072 6 V CA -0.994 61.443 62.300 0.229 0.000 0.937 6 V CB 1.977 33.887 31.823 0.145 0.000 1.013 6 V HN 0.560 nan 8.190 nan 0.000 0.430 7 L N 3.777 125.204 121.223 0.340 0.000 2.272 7 L HA 0.606 4.946 4.340 -0.000 0.000 0.289 7 L C -0.024 177.013 176.870 0.279 0.000 1.032 7 L CA -0.065 54.887 54.840 0.187 0.000 0.810 7 L CB 1.024 43.218 42.059 0.225 0.000 1.205 7 L HN 0.793 nan 8.230 nan 0.000 0.422 8 K N 5.499 125.973 120.400 0.123 0.000 2.263 8 K HA 0.823 5.143 4.320 -0.000 0.000 0.272 8 K C -0.943 175.730 176.600 0.121 0.000 1.033 8 K CA -0.476 55.884 56.287 0.123 0.000 0.884 8 K CB 1.500 34.031 32.500 0.050 0.000 1.107 8 K HN 0.698 nan 8.250 nan 0.000 0.460 9 A N 1.000 123.944 122.820 0.206 0.000 2.589 9 A HA 0.653 4.973 4.320 -0.000 0.000 0.296 9 A C 0.336 178.037 177.584 0.195 0.000 1.062 9 A CA -0.167 51.978 52.037 0.181 0.000 0.686 9 A CB 1.404 20.517 19.000 0.188 0.000 1.282 9 A HN 0.739 nan 8.150 nan 0.000 0.404 10 G N 0.130 109.004 108.800 0.123 0.000 2.249 10 G HA2 0.214 4.174 3.960 -0.000 0.000 0.273 10 G HA3 0.214 4.174 3.960 -0.000 0.000 0.273 10 G C 1.735 176.665 174.900 0.051 0.000 1.036 10 G CA 1.504 46.659 45.100 0.092 0.000 0.824 10 G HN 2.974 nan 8.290 nan 0.000 0.504 11 G N -1.912 106.908 108.800 0.033 0.000 2.136 11 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.242 11 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.242 11 G C 0.118 174.991 174.900 -0.044 0.000 0.989 11 G CA 1.208 46.306 45.100 -0.003 0.000 0.682 11 G HN 1.164 nan 8.290 nan 0.000 0.522 12 K N -0.891 119.472 120.400 -0.062 0.000 2.477 12 K HA 0.710 5.030 4.320 -0.000 0.000 0.255 12 K C -0.516 175.976 176.600 -0.181 0.000 0.952 12 K CA -0.994 55.168 56.287 -0.208 0.000 0.826 12 K CB 2.054 34.275 32.500 -0.465 0.000 1.331 12 K HN 0.104 nan 8.250 nan 0.000 0.437 13 I N 2.797 123.239 120.570 -0.213 0.000 2.354 13 I HA 0.262 4.432 4.170 -0.000 0.000 0.286 13 I C -1.036 175.001 176.117 -0.133 0.000 1.007 13 I CA -0.699 60.552 61.300 -0.082 0.000 1.167 13 I CB 0.499 38.478 38.000 -0.034 0.000 1.320 13 I HN 0.409 nan 8.210 nan 0.000 0.458 14 Y N 5.390 125.757 120.300 0.113 0.000 2.350 14 Y HA 0.421 4.971 4.550 0.000 0.000 0.340 14 Y C 0.385 176.334 175.900 0.083 0.000 1.006 14 Y CA -0.097 58.054 58.100 0.085 0.000 1.166 14 Y CB 0.875 39.484 38.460 0.247 0.000 1.168 14 Y HN 0.521 nan 8.280 nan 0.000 0.502 15 Q N 0.912 120.714 119.800 0.004 0.000 2.413 15 Q HA 0.578 4.918 4.340 -0.000 0.000 0.276 15 Q C 0.122 175.979 176.000 -0.239 0.000 1.099 15 Q CA -0.195 55.583 55.803 -0.042 0.000 0.814 15 Q CB 2.009 30.738 28.738 -0.014 0.000 1.379 15 Q HN 0.958 nan 8.270 nan 0.000 0.436 16 G N 1.440 110.140 108.800 -0.168 0.000 2.143 16 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.175 16 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.175 16 G C -0.868 173.958 174.900 -0.124 0.000 1.004 16 G CA -0.553 44.458 45.100 -0.148 0.000 0.671 16 G HN 0.528 nan 8.290 nan 0.000 0.512 17 W N 0.904 122.257 121.300 0.089 0.000 2.181 17 W HA 0.438 5.098 4.660 0.000 0.000 0.335 17 W C 1.662 178.230 176.519 0.082 0.000 1.310 17 W CA 0.600 58.005 57.345 0.100 0.000 1.226 17 W CB 0.774 30.297 29.460 0.106 0.000 1.155 17 W HN 0.257 nan 8.180 nan 0.000 0.565 18 T N -1.485 113.266 114.554 0.328 0.000 2.990 18 T HA 0.169 4.519 4.350 -0.000 0.000 0.250 18 T C 0.266 175.084 174.700 0.198 0.000 1.041 18 T CA -0.172 62.051 62.100 0.206 0.000 1.010 18 T CB 0.272 69.230 68.868 0.151 0.000 1.003 18 T HN 0.328 nan 8.240 nan 0.000 0.499 19 K N 0.881 121.424 120.400 0.237 0.000 2.545 19 K HA 0.660 4.980 4.320 -0.000 0.000 0.252 19 K C -1.834 174.881 176.600 0.192 0.000 0.948 19 K CA -0.810 55.589 56.287 0.187 0.000 0.827 19 K CB 1.375 33.965 32.500 0.150 0.000 1.128 19 K HN 0.230 nan 8.250 nan 0.000 0.429 20 I N 2.175 122.864 120.570 0.199 0.000 2.545 20 I HA 0.488 4.658 4.170 -0.000 0.000 0.292 20 I C -0.150 176.088 176.117 0.203 0.000 1.040 20 I CA -1.031 60.394 61.300 0.207 0.000 1.068 20 I CB 2.420 40.601 38.000 0.301 0.000 1.251 20 I HN 0.733 nan 8.210 nan 0.000 0.424 21 G N 6.692 115.575 108.800 0.139 0.000 2.744 21 G HA2 0.744 4.704 3.960 -0.000 0.000 0.286 21 G HA3 0.744 4.704 3.960 -0.000 0.000 0.286 21 G C -1.197 173.745 174.900 0.070 0.000 1.497 21 G CA -0.227 44.924 45.100 0.085 0.000 1.070 21 G HN 0.429 nan 8.290 nan 0.000 0.539 22 I N 1.685 122.274 120.570 0.030 0.000 2.466 22 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 22 I C -0.192 175.928 176.117 0.005 0.000 1.026 22 I CA -0.551 60.779 61.300 0.050 0.000 1.078 22 I CB 2.673 40.702 38.000 0.048 0.000 1.249 22 I HN 0.240 nan 8.210 nan 0.000 0.429 23 T N 6.261 120.813 114.554 -0.003 0.000 2.779 23 T HA 0.516 4.866 4.350 -0.000 0.000 0.280 23 T C -0.253 174.434 174.700 -0.022 0.000 0.987 23 T CA -0.670 61.394 62.100 -0.060 0.000 0.966 23 T CB 0.892 69.718 68.868 -0.071 0.000 0.933 23 T HN 0.426 nan 8.240 nan 0.000 0.442 24 R N 1.905 122.376 120.500 -0.050 0.000 2.494 24 R HA 0.749 5.089 4.340 -0.000 0.000 0.305 24 R C -0.764 175.501 176.300 -0.057 0.000 0.959 24 R CA -0.755 55.334 56.100 -0.019 0.000 0.864 24 R CB 1.969 32.293 30.300 0.040 0.000 1.159 24 R HN 0.532 nan 8.270 nan 0.000 0.446 25 S N 2.300 117.977 115.700 -0.039 0.000 2.572 25 S HA 0.274 4.744 4.470 -0.000 0.000 0.274 25 S C 0.676 175.263 174.600 -0.023 0.000 1.150 25 S CA -0.665 57.509 58.200 -0.042 0.000 0.944 25 S CB 1.270 64.441 63.200 -0.049 0.000 1.071 25 S HN 0.668 nan 8.310 nan 0.000 0.479 26 L N 2.974 124.188 121.223 -0.014 0.000 2.201 26 L HA 0.015 4.355 4.340 -0.000 0.000 0.212 26 L C 1.909 178.784 176.870 0.009 0.000 1.105 26 L CA 0.931 55.773 54.840 0.003 0.000 0.775 26 L CB -0.091 41.973 42.059 0.008 0.000 0.913 26 L HN 0.656 nan 8.230 nan 0.000 0.440 27 E N -0.100 120.098 120.200 -0.003 0.000 2.250 27 E HA 0.150 4.500 4.350 -0.000 0.000 0.192 27 E C 0.751 177.357 176.600 0.011 0.000 0.986 27 E CA 0.540 56.944 56.400 0.007 0.000 0.849 27 E CB 0.302 29.995 29.700 -0.011 0.000 0.797 27 E HN 0.393 nan 8.360 nan 0.000 0.482 31 G N 2.003 110.782 108.800 -0.035 0.000 2.578 31 G HA2 0.300 4.260 3.960 -0.000 0.000 0.275 31 G HA3 0.300 4.260 3.960 -0.000 0.000 0.275 31 G C 0.037 174.924 174.900 -0.022 0.000 1.271 31 G CA 0.193 45.281 45.100 -0.021 0.000 0.941 31 G HN 2.054 nan 8.290 nan 0.000 0.564 32 A N -1.349 121.469 122.820 -0.003 0.000 2.589 32 A HA 0.870 5.190 4.320 -0.000 0.000 0.296 32 A C -0.732 176.884 177.584 0.052 0.000 1.062 32 A CA 0.351 52.365 52.037 -0.038 0.000 0.686 32 A CB 1.166 20.120 19.000 -0.077 0.000 1.282 32 A HN 2.289 nan 8.150 nan 0.000 0.404 33 F N 0.111 120.035 119.950 -0.044 0.000 2.563 33 F HA 0.875 5.402 4.527 0.000 0.000 0.316 33 F C -0.861 174.896 175.800 -0.072 0.000 1.076 33 F CA -0.857 57.106 58.000 -0.061 0.000 0.921 33 F CB 1.909 40.862 39.000 -0.078 0.000 1.209 33 F HN 0.422 nan 8.300 nan 0.000 0.462 34 D N 3.897 124.357 120.400 0.101 0.000 2.788 34 D HA 0.519 5.159 4.640 -0.000 0.000 0.247 34 D C -1.569 174.746 176.300 0.024 0.000 1.236 34 D CA -0.192 53.817 54.000 0.014 0.000 0.898 34 D CB 2.465 43.252 40.800 -0.022 0.000 1.401 34 D HN 0.665 nan 8.370 nan 0.000 0.549 35 L N 2.566 123.746 121.223 -0.072 0.000 2.385 35 L HA 0.538 4.878 4.340 -0.000 0.000 0.273 35 L C -0.058 176.779 176.870 -0.054 0.000 0.990 35 L CA -0.572 54.088 54.840 -0.299 0.000 0.821 35 L CB 2.592 43.960 42.059 -1.152 0.000 1.279 35 L HN 0.343 nan 8.230 nan 0.000 0.412 39 Y N 3.582 123.885 120.300 0.004 0.000 2.342 39 Y HA 0.499 5.049 4.550 -0.000 0.000 0.338 39 Y C 0.088 175.931 175.900 -0.096 0.000 0.965 39 Y CA -1.278 56.742 58.100 -0.134 0.000 1.159 39 Y CB 0.904 39.116 38.460 -0.414 0.000 1.157 39 Y HN 0.338 nan 8.280 nan 0.000 0.486 40 K N 7.273 127.413 120.400 -0.433 0.000 2.127 40 K HA 0.401 4.721 4.320 -0.000 0.000 0.261 40 K C -0.760 175.394 176.600 -0.744 0.000 1.129 40 K CA 0.501 56.522 56.287 -0.444 0.000 0.993 40 K CB -0.963 31.390 32.500 -0.245 0.000 1.410 40 K HN 0.593 nan 8.250 nan 0.000 0.380 48 Y N 0.878 121.176 120.300 -0.003 0.000 3.125 48 Y HA -0.239 4.311 4.550 -0.000 0.000 0.200 48 Y C -0.876 174.975 175.900 -0.081 0.000 1.373 48 Y CA 1.053 59.098 58.100 -0.091 0.000 1.180 48 Y CB -0.873 37.553 38.460 -0.056 0.000 1.381 48 Y HN 0.370 nan 8.280 nan 0.000 0.501 49 K N 0.054 120.503 120.400 0.083 0.000 2.541 49 K HA 0.783 5.103 4.320 -0.000 0.000 0.250 49 K C -0.054 176.634 176.600 0.146 0.000 0.950 49 K CA -0.202 56.144 56.287 0.099 0.000 0.805 49 K CB 1.970 34.541 32.500 0.118 0.000 1.166 49 K HN 0.160 nan 8.250 nan 0.000 0.430 50 A N 3.035 125.906 122.820 0.084 0.000 2.520 50 A HA 0.255 4.575 4.320 -0.000 0.000 0.245 50 A C 0.660 178.315 177.584 0.118 0.000 1.072 50 A CA 0.129 52.202 52.037 0.061 0.000 0.761 50 A CB -0.436 18.563 19.000 -0.002 0.000 1.004 50 A HN 0.714 nan 8.150 nan 0.000 0.499 51 F N 1.920 121.895 119.950 0.042 0.000 2.602 51 F HA 0.395 4.922 4.527 -0.000 0.000 0.284 51 F C 0.329 176.118 175.800 -0.018 0.000 1.111 51 F CA -0.315 57.677 58.000 -0.013 0.000 1.405 51 F CB -0.464 38.474 39.000 -0.102 0.000 1.121 51 F HN 0.441 nan 8.300 nan 0.000 0.603 52 I N -0.831 119.348 120.570 -0.651 0.000 2.910 52 I HA 0.564 4.734 4.170 -0.000 0.000 0.310 52 I C -0.383 175.598 176.117 -0.227 0.000 1.043 52 I CA -1.259 59.837 61.300 -0.340 0.000 1.053 52 I CB 1.644 39.455 38.000 -0.314 0.000 1.242 52 I HN -0.088 nan 8.210 nan 0.000 0.452 53 E N 2.981 123.100 120.200 -0.135 0.000 2.354 53 E HA 0.350 4.700 4.350 -0.000 0.000 0.269 53 E C -2.293 174.151 176.600 -0.260 0.000 1.036 53 E CA -1.634 54.684 56.400 -0.138 0.000 0.876 53 E CB 0.549 30.191 29.700 -0.097 0.000 1.009 53 E HN 0.432 nan 8.360 nan 0.000 0.416 54 P HA -0.110 nan 4.420 nan 0.000 0.261 54 P C -0.805 175.872 177.300 -1.038 0.000 1.158 54 P CA 0.867 63.367 63.100 -1.000 0.000 0.758 54 P CB 0.219 31.491 31.700 -0.714 0.000 0.763 55 I N 3.293 122.967 120.570 -1.493 0.000 2.256 55 I HA 0.114 4.284 4.170 -0.000 0.000 0.294 55 I C 1.130 176.920 176.117 -0.544 0.000 1.127 55 I CA -0.487 60.408 61.300 -0.675 0.000 1.247 55 I CB -0.130 37.660 38.000 -0.351 0.000 1.460 55 I HN 0.218 nan 8.210 nan 0.000 0.511 56 K N 6.575 126.750 120.400 -0.374 0.000 2.472 56 K HA -0.016 4.304 4.320 -0.000 0.000 0.280 56 K C 0.589 177.183 176.600 -0.009 0.000 1.028 56 K CA -0.381 55.785 56.287 -0.203 0.000 1.045 56 K CB 0.576 33.004 32.500 -0.119 0.000 0.902 56 K HN 0.482 nan 8.250 nan 0.000 0.478 57 Q N 3.152 123.000 119.800 0.080 0.000 2.333 57 Q HA -0.019 4.321 4.340 -0.000 0.000 0.299 57 Q C 0.664 176.721 176.000 0.095 0.000 1.067 57 Q CA 1.150 57.029 55.803 0.125 0.000 0.943 57 Q CB 0.746 29.571 28.738 0.146 0.000 1.233 57 Q HN 0.907 nan 8.270 nan 0.000 0.401 58 G N 1.783 110.654 108.800 0.119 0.000 2.254 58 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.225 58 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.225 58 G C -0.106 174.907 174.900 0.189 0.000 1.003 58 G CA 0.178 45.343 45.100 0.109 0.000 0.622 58 G HN 0.649 nan 8.290 nan 0.000 0.507 59 Q N 1.178 121.089 119.800 0.185 0.000 2.330 59 Q HA 0.532 4.872 4.340 -0.000 0.000 0.279 59 Q C 0.821 176.993 176.000 0.287 0.000 1.024 59 Q CA 0.139 56.064 55.803 0.203 0.000 0.900 59 Q CB 0.982 29.800 28.738 0.134 0.000 1.221 59 Q HN 0.904 nan 8.270 nan 0.000 0.396 60 A N 1.961 124.941 122.820 0.268 0.000 2.540 60 A HA 0.259 4.579 4.320 -0.000 0.000 0.239 60 A C 0.189 177.774 177.584 0.001 0.000 1.061 60 A CA -0.158 51.905 52.037 0.044 0.000 0.758 60 A CB -0.365 18.653 19.000 0.029 0.000 0.991 60 A HN 0.897 nan 8.150 nan 0.000 0.502 61 C N -0.347 118.896 119.300 -0.094 0.000 3.288 61 C HA 0.929 5.389 4.460 -0.000 0.000 0.318 61 C C -0.386 174.526 174.990 -0.130 0.000 1.356 61 C CA -0.462 58.519 59.018 -0.061 0.000 1.359 61 C CB 1.174 28.902 27.740 -0.019 0.000 1.688 61 C HN 0.943 nan 8.230 nan 0.000 0.467 62 T N 1.289 115.765 114.554 -0.129 0.000 2.912 62 T HA 0.663 5.013 4.350 -0.000 0.000 0.299 62 T C -1.016 173.564 174.700 -0.200 0.000 1.052 62 T CA -0.319 61.697 62.100 -0.141 0.000 0.996 62 T CB 1.731 70.566 68.868 -0.055 0.000 1.070 62 T HN 0.842 nan 8.240 nan 0.000 0.465 63 V N 3.800 123.567 119.914 -0.245 0.000 2.384 63 V HA 0.508 4.628 4.120 -0.000 0.000 0.287 63 V C -0.711 175.316 176.094 -0.112 0.000 1.020 63 V CA -0.824 61.347 62.300 -0.215 0.000 0.850 63 V CB 1.731 33.364 31.823 -0.318 0.000 0.987 63 V HN 0.817 nan 8.190 nan 0.000 0.436 64 D N 3.470 123.839 120.400 -0.053 0.000 2.340 64 D HA 0.575 5.215 4.640 -0.000 0.000 0.240 64 D C -0.617 175.678 176.300 -0.009 0.000 1.001 64 D CA -0.284 53.697 54.000 -0.031 0.000 0.888 64 D CB 3.113 43.905 40.800 -0.014 0.000 1.310 64 D HN 0.500 nan 8.370 nan 0.000 0.474 65 I N -0.263 120.298 120.570 -0.014 0.000 2.418 65 I HA 0.391 4.561 4.170 -0.000 0.000 0.287 65 I C 0.784 176.876 176.117 -0.041 0.000 1.008 65 I CA -0.220 61.058 61.300 -0.036 0.000 1.104 65 I CB 1.040 39.023 38.000 -0.028 0.000 1.264 65 I HN 0.571 nan 8.210 nan 0.000 0.438 66 G N 4.811 113.582 108.800 -0.049 0.000 2.321 66 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.287 66 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.287 66 G C 1.019 175.908 174.900 -0.019 0.000 1.018 66 G CA 0.503 45.581 45.100 -0.036 0.000 0.855 66 G HN 1.936 nan 8.290 nan 0.000 0.507 67 G N -1.326 107.467 108.800 -0.012 0.000 2.179 67 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 67 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 67 G C 0.159 175.061 174.900 0.004 0.000 0.977 67 G CA 1.160 46.260 45.100 0.000 0.000 0.641 67 G HN 1.352 nan 8.290 nan 0.000 0.533 68 E N 0.308 120.502 120.200 -0.010 0.000 2.227 68 E HA 0.564 4.914 4.350 -0.000 0.000 0.282 68 E C 0.632 177.201 176.600 -0.052 0.000 1.015 68 E CA -1.031 55.359 56.400 -0.018 0.000 0.823 68 E CB 0.543 30.229 29.700 -0.024 0.000 1.081 68 E HN 0.253 nan 8.360 nan 0.000 0.396 69 R N 2.869 123.319 120.500 -0.083 0.000 2.537 69 R HA 0.061 4.401 4.340 -0.000 0.000 0.280 69 R C -0.179 175.983 176.300 -0.230 0.000 1.058 69 R CA 0.425 56.417 56.100 -0.179 0.000 1.057 69 R CB 0.716 30.813 30.300 -0.339 0.000 0.973 69 R HN 0.450 nan 8.270 nan 0.000 0.438 70 V N 4.444 124.242 119.914 -0.193 0.000 3.371 70 V HA 0.325 4.445 4.120 -0.000 0.000 0.246 70 V C 0.369 176.374 176.094 -0.150 0.000 1.303 70 V CA 0.156 62.353 62.300 -0.171 0.000 1.156 70 V CB 0.100 31.835 31.823 -0.146 0.000 0.929 70 V HN 0.714 nan 8.190 nan 0.000 0.459 71 I N -0.125 120.354 120.570 -0.152 0.000 2.722 71 I HA 0.534 4.704 4.170 -0.000 0.000 0.292 71 I C -1.364 174.679 176.117 -0.124 0.000 1.267 71 I CA 0.142 61.378 61.300 -0.107 0.000 1.036 71 I CB 2.490 40.478 38.000 -0.021 0.000 1.281 71 I HN 0.028 nan 8.210 nan 0.000 0.423 72 T N 5.660 120.166 114.554 -0.079 0.000 2.847 72 T HA 0.823 5.173 4.350 -0.000 0.000 0.291 72 T C -0.078 174.572 174.700 -0.083 0.000 0.998 72 T CA -0.262 61.795 62.100 -0.072 0.000 0.967 72 T CB 1.513 70.381 68.868 -0.000 0.000 0.954 72 T HN 0.971 nan 8.240 nan 0.000 0.441 73 G N 2.070 110.769 108.800 -0.168 0.000 2.637 73 G HA2 0.521 4.481 3.960 -0.000 0.000 0.112 73 G HA3 0.521 4.481 3.960 -0.000 0.000 0.112 73 G C -2.191 172.404 174.900 -0.509 0.000 1.181 73 G CA -0.574 44.371 45.100 -0.258 0.000 1.150 73 G HN 0.525 nan 8.290 nan 0.000 0.561 74 Y N -0.927 119.493 120.300 0.199 0.000 2.553 74 Y HA 0.565 5.115 4.550 -0.000 0.000 0.347 74 Y C 0.081 176.128 175.900 0.245 0.000 1.019 74 Y CA -1.027 57.181 58.100 0.181 0.000 1.032 74 Y CB 2.327 40.855 38.460 0.114 0.000 1.284 74 Y HN 0.301 nan 8.280 nan 0.000 0.466 75 V N 3.066 123.213 119.914 0.389 0.000 2.446 75 V HA -0.026 4.094 4.120 -0.000 0.000 0.276 75 V C 0.170 176.360 176.094 0.160 0.000 1.030 75 V CA 0.290 62.763 62.300 0.288 0.000 1.033 75 V CB 0.489 32.465 31.823 0.255 0.000 0.993 75 V HN 0.874 nan 8.190 nan 0.000 0.477 76 D N 2.522 122.942 120.400 0.033 0.000 2.120 76 D HA 0.020 4.660 4.640 -0.000 0.000 0.202 76 D C 0.194 176.515 176.300 0.035 0.000 0.972 76 D CA 1.228 55.233 54.000 0.009 0.000 0.837 76 D CB 0.362 41.121 40.800 -0.068 0.000 0.989 76 D HN 0.640 nan 8.370 nan 0.000 0.469 77 D N -0.920 119.497 120.400 0.029 0.000 2.646 77 D HA 0.147 4.787 4.640 -0.000 0.000 0.245 77 D C -0.922 175.486 176.300 0.180 0.000 1.099 77 D CA -0.566 53.477 54.000 0.072 0.000 0.849 77 D CB 1.704 42.505 40.800 0.001 0.000 1.448 77 D HN 0.049 nan 8.370 nan 0.000 0.489 78 W N 4.239 125.549 121.300 0.015 0.000 2.314 78 W HA 0.499 5.159 4.660 -0.000 0.000 0.310 78 W C -1.649 174.890 176.519 0.034 0.000 1.075 78 W CA -0.826 56.538 57.345 0.032 0.000 1.253 78 W CB 0.949 30.431 29.460 0.037 0.000 1.238 78 W HN 0.094 nan 8.180 nan 0.000 0.440 79 V N 8.771 128.413 119.914 -0.453 0.000 2.320 79 V HA 0.173 4.293 4.120 -0.000 0.000 0.257 79 V C -1.878 173.840 176.094 -0.627 0.000 0.996 79 V CA -1.399 60.641 62.300 -0.434 0.000 0.928 79 V CB 0.473 32.185 31.823 -0.184 0.000 1.169 79 V HN 0.398 nan 8.190 nan 0.000 0.475 80 P HA 0.520 nan 4.420 nan 0.000 0.281 80 P C -0.391 176.775 177.300 -0.223 0.000 1.249 80 P CA 0.110 62.829 63.100 -0.636 0.000 0.810 80 P CB 1.939 33.249 31.700 -0.650 0.000 1.008 81 S N 1.118 116.791 115.700 -0.045 0.000 2.587 81 S HA 0.798 5.268 4.470 -0.000 0.000 0.269 81 S C -1.483 173.226 174.600 0.182 0.000 1.154 81 S CA -0.733 57.462 58.200 -0.008 0.000 0.824 81 S CB 1.253 64.405 63.200 -0.079 0.000 1.118 81 S HN 0.631 nan 8.310 nan 0.000 0.462 82 Y N -0.949 119.381 120.300 0.050 0.000 2.641 82 Y HA 0.817 5.367 4.550 0.000 0.000 0.333 82 Y C -1.320 174.627 175.900 0.078 0.000 1.174 82 Y CA -0.864 57.280 58.100 0.073 0.000 1.057 82 Y CB 0.415 38.950 38.460 0.124 0.000 1.322 82 Y HN 0.885 nan 8.280 nan 0.000 0.457 83 D N -0.836 119.677 120.400 0.187 0.000 2.958 83 D HA 0.248 4.888 4.640 -0.000 0.000 0.306 83 D C 0.217 176.521 176.300 0.007 0.000 1.226 83 D CA -0.542 53.538 54.000 0.133 0.000 1.032 83 D CB 0.490 41.315 40.800 0.042 0.000 1.400 83 D HN 0.644 nan 8.370 nan 0.000 0.587 84 E N -0.892 119.301 120.200 -0.012 0.000 2.209 84 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 84 E C 1.040 177.479 176.600 -0.270 0.000 0.993 84 E CA 1.775 58.081 56.400 -0.157 0.000 0.819 84 E CB 0.016 29.731 29.700 0.025 0.000 0.745 84 E HN 0.468 nan 8.360 nan 0.000 0.477 85 S N -1.329 114.270 115.700 -0.168 0.000 2.589 85 S HA 0.055 4.525 4.470 -0.000 0.000 0.235 85 S C 0.628 175.129 174.600 -0.165 0.000 1.051 85 S CA -0.090 58.012 58.200 -0.163 0.000 0.978 85 S CB 0.699 63.835 63.200 -0.108 0.000 0.929 85 S HN 0.139 nan 8.310 nan 0.000 0.523 86 T N 0.043 114.534 114.554 -0.105 0.000 2.896 86 T HA 0.794 5.144 4.350 -0.000 0.000 0.297 86 T C -1.023 173.713 174.700 0.061 0.000 1.108 86 T CA -0.842 61.226 62.100 -0.054 0.000 1.004 86 T CB 1.553 70.411 68.868 -0.016 0.000 1.159 86 T HN 0.187 nan 8.240 nan 0.000 0.499 87 I N 1.579 122.233 120.570 0.141 0.000 2.466 87 I HA 0.442 4.612 4.170 -0.000 0.000 0.289 87 I C -0.292 175.995 176.117 0.284 0.000 1.026 87 I CA -0.673 60.797 61.300 0.284 0.000 1.078 87 I CB 2.492 40.752 38.000 0.433 0.000 1.249 87 I HN 0.708 nan 8.210 nan 0.000 0.429 88 T N 6.984 121.670 114.554 0.221 0.000 2.779 88 T HA 0.659 5.009 4.350 -0.000 0.000 0.280 88 T C -0.357 174.423 174.700 0.134 0.000 0.987 88 T CA -0.368 61.837 62.100 0.175 0.000 0.966 88 T CB 1.088 70.016 68.868 0.101 0.000 0.933 88 T HN 0.483 nan 8.240 nan 0.000 0.442 89 I N 0.180 120.864 120.570 0.189 0.000 2.433 89 I HA 0.884 5.054 4.170 -0.000 0.000 0.292 89 I C -0.356 175.888 176.117 0.212 0.000 1.001 89 I CA -0.535 60.837 61.300 0.120 0.000 1.119 89 I CB 2.167 40.330 38.000 0.272 0.000 1.289 89 I HN 0.506 nan 8.210 nan 0.000 0.438 90 S N 5.578 121.316 115.700 0.062 0.000 2.571 90 S HA 0.839 5.309 4.470 -0.000 0.000 0.284 90 S C -0.816 173.865 174.600 0.135 0.000 1.128 90 S CA -0.431 57.840 58.200 0.119 0.000 0.970 90 S CB 1.568 64.777 63.200 0.015 0.000 1.039 90 S HN 1.141 nan 8.310 nan 0.000 0.485 91 V N 2.010 122.017 119.914 0.156 0.000 2.914 91 V HA 1.038 5.158 4.120 -0.000 0.000 0.314 91 V C -0.393 175.711 176.094 0.017 0.000 1.084 91 V CA -0.546 61.848 62.300 0.156 0.000 0.963 91 V CB 1.417 33.392 31.823 0.252 0.000 1.025 91 V HN 1.105 nan 8.190 nan 0.000 0.432 92 S N 1.374 117.010 115.700 -0.106 0.000 2.588 92 S HA 1.042 5.512 4.470 -0.000 0.000 0.275 92 S C -0.255 173.891 174.600 -0.756 0.000 1.130 92 S CA -0.014 57.917 58.200 -0.449 0.000 0.855 92 S CB 1.682 64.715 63.200 -0.277 0.000 1.116 92 S HN 2.282 nan 8.310 nan 0.000 0.472 93 G N 0.739 108.667 108.800 -1.453 0.000 2.561 93 G HA2 0.678 4.638 3.960 -0.000 0.000 0.310 93 G HA3 0.678 4.638 3.960 -0.000 0.000 0.310 93 G C -1.932 172.570 174.900 -0.663 0.000 1.292 93 G CA -0.979 43.530 45.100 -0.985 0.000 0.811 93 G HN 0.804 nan 8.290 nan 0.000 0.482 94 R N -0.109 120.303 120.500 -0.147 0.000 2.837 94 R HA 0.457 4.797 4.340 -0.000 0.000 0.271 94 R C -0.898 175.513 176.300 0.185 0.000 0.993 94 R CA -0.747 55.367 56.100 0.024 0.000 0.931 94 R CB 1.928 32.224 30.300 -0.007 0.000 1.206 94 R HN 0.845 nan 8.270 nan 0.000 0.474 95 D N 1.462 121.948 120.400 0.144 0.000 2.860 95 D HA -0.195 4.445 4.640 -0.000 0.000 0.210 95 D C 0.276 176.642 176.300 0.111 0.000 1.139 95 D CA 0.920 54.974 54.000 0.091 0.000 0.821 95 D CB 0.782 41.609 40.800 0.045 0.000 1.196 95 D HN 0.489 nan 8.370 nan 0.000 0.522 96 K N 0.812 121.268 120.400 0.094 0.000 2.074 96 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 96 K C 1.993 178.675 176.600 0.136 0.000 1.048 96 K CA 1.928 58.328 56.287 0.189 0.000 0.926 96 K CB -0.507 32.073 32.500 0.133 0.000 0.713 96 K HN 0.806 nan 8.250 nan 0.000 0.444 97 T N -1.039 113.540 114.554 0.041 0.000 3.118 97 T HA -0.081 4.269 4.350 -0.000 0.000 0.269 97 T C 1.789 176.436 174.700 -0.089 0.000 1.166 97 T CA 0.940 63.015 62.100 -0.043 0.000 1.073 97 T CB -0.273 68.552 68.868 -0.072 0.000 0.884 97 T HN 0.198 nan 8.240 nan 0.000 0.550 98 A N 2.132 124.936 122.820 -0.026 0.000 1.969 98 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 98 A C 2.149 179.682 177.584 -0.084 0.000 1.169 98 A CA 1.449 53.460 52.037 -0.044 0.000 0.635 98 A CB -0.643 18.368 19.000 0.018 0.000 0.810 98 A HN 0.468 nan 8.150 nan 0.000 0.445 99 D N 0.262 120.606 120.400 -0.093 0.000 2.182 99 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 99 D C 1.773 177.767 176.300 -0.510 0.000 0.986 99 D CA 1.028 54.905 54.000 -0.205 0.000 0.847 99 D CB -0.276 40.468 40.800 -0.094 0.000 0.942 99 D HN 0.522 nan 8.370 nan 0.000 0.467 100 L N -0.205 120.722 121.223 -0.492 0.000 2.313 100 L HA -0.046 4.294 4.340 -0.000 0.000 0.214 100 L C 2.283 179.043 176.870 -0.183 0.000 1.119 100 L CA 0.292 54.857 54.840 -0.458 0.000 0.809 100 L CB -0.100 41.788 42.059 -0.286 0.000 0.933 100 L HN -0.065 nan 8.230 nan 0.000 0.449 101 V N -0.524 119.310 119.914 -0.133 0.000 2.500 101 V HA -0.144 3.976 4.120 -0.000 0.000 0.243 101 V C 1.903 177.981 176.094 -0.026 0.000 1.039 101 V CA 1.476 63.754 62.300 -0.038 0.000 1.053 101 V CB -0.215 31.565 31.823 -0.071 0.000 0.695 101 V HN 0.316 nan 8.190 nan 0.000 0.463 102 D N -0.672 119.698 120.400 -0.050 0.000 2.123 102 D HA -0.029 4.611 4.640 -0.000 0.000 0.200 102 D C 0.842 177.148 176.300 0.010 0.000 0.976 102 D CA 0.755 54.745 54.000 -0.017 0.000 0.831 102 D CB -0.152 40.639 40.800 -0.016 0.000 0.974 102 D HN 0.394 nan 8.370 nan 0.000 0.469 103 C N 0.232 119.538 119.300 0.009 0.000 2.349 103 C HA 0.602 5.062 4.460 -0.000 0.000 0.361 103 C C 0.738 175.802 174.990 0.123 0.000 1.189 103 C CA -0.825 58.257 59.018 0.106 0.000 2.155 103 C CB 1.614 29.521 27.740 0.278 0.000 2.336 103 C HN 0.077 nan 8.230 nan 0.000 0.540 104 S N 0.561 116.354 115.700 0.155 0.000 2.617 104 S HA 0.480 4.950 4.470 -0.000 0.000 0.269 104 S C -0.272 174.454 174.600 0.210 0.000 1.292 104 S CA -0.330 57.952 58.200 0.137 0.000 1.010 104 S CB 0.362 63.619 63.200 0.096 0.000 0.944 104 S HN 0.477 nan 8.310 nan 0.000 0.536 105 I N 2.005 122.679 120.570 0.174 0.000 2.416 105 I HA 0.119 4.289 4.170 -0.000 0.000 0.288 105 I C 0.353 176.571 176.117 0.168 0.000 1.051 105 I CA 0.110 61.535 61.300 0.208 0.000 1.375 105 I CB 0.413 38.529 38.000 0.192 0.000 1.407 105 I HN 0.458 nan 8.210 nan 0.000 0.516 106 D N 6.908 127.405 120.400 0.162 0.000 2.518 106 D HA 0.100 4.740 4.640 -0.000 0.000 0.230 106 D C -1.392 175.011 176.300 0.171 0.000 1.138 106 D CA -0.196 53.870 54.000 0.109 0.000 0.964 106 D CB 0.427 41.252 40.800 0.041 0.000 1.011 106 D HN 0.382 nan 8.370 nan 0.000 0.517 107 Y N 3.217 123.517 120.300 -0.001 0.000 2.681 107 Y HA 0.318 4.868 4.550 -0.000 0.000 0.347 107 Y C -1.997 173.853 175.900 -0.084 0.000 1.029 107 Y CA -2.081 55.997 58.100 -0.038 0.000 1.279 107 Y CB 1.558 39.991 38.460 -0.046 0.000 1.096 107 Y HN 0.133 nan 8.280 nan 0.000 0.580 108 P HA -0.187 nan 4.420 nan 0.000 0.220 108 P C 1.756 178.875 177.300 -0.302 0.000 1.144 108 P CA 1.658 64.618 63.100 -0.233 0.000 0.800 108 P CB 0.442 32.021 31.700 -0.202 0.000 0.772 109 S N -1.574 113.788 115.700 -0.564 0.000 2.383 109 S HA -0.000 4.470 4.470 -0.000 0.000 0.227 109 S C 1.799 176.259 174.600 -0.234 0.000 1.026 109 S CA 1.644 59.583 58.200 -0.434 0.000 0.981 109 S CB -1.115 61.719 63.200 -0.610 0.000 0.818 109 S HN 0.312 nan 8.310 nan 0.000 0.472 110 G N 0.568 109.269 108.800 -0.165 0.000 2.179 110 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 110 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 110 G C -0.120 174.724 174.900 -0.092 0.000 0.977 110 G CA 0.528 45.587 45.100 -0.068 0.000 0.641 110 G HN 0.873 nan 8.290 nan 0.000 0.533 111 Q N -1.347 118.356 119.800 -0.160 0.000 2.435 111 Q HA 0.752 5.092 4.340 -0.000 0.000 0.282 111 Q C -1.458 174.361 176.000 -0.302 0.000 1.020 111 Q CA -1.235 54.468 55.803 -0.166 0.000 0.820 111 Q CB 1.325 30.034 28.738 -0.047 0.000 1.436 111 Q HN 0.265 nan 8.270 nan 0.000 0.395 112 F N 1.155 121.160 119.950 0.091 0.000 2.493 112 F HA 0.487 5.014 4.527 -0.000 0.000 0.329 112 F C -0.181 175.658 175.800 0.066 0.000 1.126 112 F CA -0.764 57.275 58.000 0.066 0.000 0.937 112 F CB 1.947 40.929 39.000 -0.030 0.000 1.146 112 F HN 0.434 nan 8.300 nan 0.000 0.442 113 N N 3.574 122.416 118.700 0.237 0.000 2.372 113 N HA 0.195 4.935 4.740 -0.000 0.000 0.291 113 N C -0.407 175.193 175.510 0.150 0.000 1.024 113 N CA -0.410 52.736 53.050 0.159 0.000 0.873 113 N CB 1.460 40.010 38.487 0.106 0.000 1.206 113 N HN 0.619 nan 8.380 nan 0.000 0.486 114 N N 0.561 119.340 118.700 0.130 0.000 2.708 114 N HA -0.173 4.567 4.740 -0.000 0.000 0.251 114 N C -0.749 174.823 175.510 0.103 0.000 1.123 114 N CA 1.009 54.119 53.050 0.100 0.000 0.739 114 N CB -0.577 37.952 38.487 0.071 0.000 1.113 114 N HN 0.651 nan 8.380 nan 0.000 0.561 115 Q N 0.160 120.045 119.800 0.142 0.000 2.230 115 Q HA 0.365 4.705 4.340 -0.000 0.000 0.253 115 Q C 0.989 177.074 176.000 0.142 0.000 0.919 115 Q CA -0.260 55.612 55.803 0.115 0.000 0.908 115 Q CB 1.307 30.103 28.738 0.097 0.000 1.245 115 Q HN 0.377 nan 8.270 nan 0.000 0.437 116 T N -1.711 112.896 114.554 0.089 0.000 2.828 116 T HA 0.123 4.473 4.350 -0.000 0.000 0.290 116 T C 1.302 176.081 174.700 0.131 0.000 1.019 116 T CA -0.680 61.484 62.100 0.107 0.000 1.031 116 T CB 0.575 69.466 68.868 0.037 0.000 1.001 116 T HN 0.506 nan 8.240 nan 0.000 0.531 117 L N 1.504 122.856 121.223 0.216 0.000 2.051 117 L HA -0.104 4.236 4.340 -0.000 0.000 0.214 117 L C 2.546 179.409 176.870 -0.012 0.000 1.076 117 L CA 2.369 57.276 54.840 0.111 0.000 0.758 117 L CB -1.513 40.648 42.059 0.169 0.000 0.890 117 L HN 0.965 nan 8.230 nan 0.000 0.433 118 T N -0.873 113.685 114.554 0.007 0.000 2.708 118 T HA -0.213 4.136 4.350 -0.000 0.000 0.266 118 T C 1.814 176.491 174.700 -0.040 0.000 1.037 118 T CA 1.786 63.878 62.100 -0.013 0.000 1.146 118 T CB -0.216 68.654 68.868 0.004 0.000 0.865 118 T HN 0.497 nan 8.240 nan 0.000 0.435 119 Q N 0.238 120.016 119.800 -0.036 0.000 2.061 119 Q HA -0.049 4.291 4.340 -0.000 0.000 0.204 119 Q C 2.385 178.304 176.000 -0.136 0.000 0.984 119 Q CA 1.405 57.181 55.803 -0.046 0.000 0.846 119 Q CB -0.427 28.306 28.738 -0.008 0.000 0.902 119 Q HN 0.515 nan 8.270 nan 0.000 0.421 120 I N 0.543 120.951 120.570 -0.269 0.000 2.208 120 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 120 I C 2.375 178.247 176.117 -0.409 0.000 1.097 120 I CA 1.092 62.026 61.300 -0.611 0.000 1.363 120 I CB -0.383 37.094 38.000 -0.872 0.000 1.051 120 I HN 0.174 nan 8.210 nan 0.000 0.413 121 A N 0.327 123.011 122.820 -0.226 0.000 1.930 121 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 121 A C 1.952 179.499 177.584 -0.063 0.000 1.175 121 A CA 1.804 53.766 52.037 -0.125 0.000 0.627 121 A CB -0.534 18.424 19.000 -0.071 0.000 0.815 121 A HN 0.320 nan 8.150 nan 0.000 0.443 122 D N 0.296 120.665 120.400 -0.051 0.000 2.133 122 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 122 D C 1.876 178.183 176.300 0.011 0.000 0.997 122 D CA 1.169 55.165 54.000 -0.006 0.000 0.840 122 D CB -0.245 40.555 40.800 0.000 0.000 0.947 122 D HN 0.369 nan 8.370 nan 0.000 0.452 123 I N 0.815 121.370 120.570 -0.024 0.000 2.163 123 I HA -0.164 4.006 4.170 -0.000 0.000 0.240 123 I C 2.665 178.815 176.117 0.054 0.000 1.081 123 I CA 0.894 62.206 61.300 0.020 0.000 1.353 123 I CB -1.253 36.744 38.000 -0.005 0.000 1.054 123 I HN -0.005 nan 8.210 nan 0.000 0.407 124 V N -1.727 118.194 119.914 0.013 0.000 2.719 124 V HA -0.119 4.001 4.120 -0.000 0.000 0.252 124 V C 2.387 178.634 176.094 0.255 0.000 1.065 124 V CA 0.970 63.343 62.300 0.121 0.000 1.086 124 V CB -1.182 30.681 31.823 0.067 0.000 0.700 124 V HN 0.361 nan 8.190 nan 0.000 0.467 125 C N 0.024 119.430 119.300 0.177 0.000 2.495 125 C HA 0.137 4.597 4.460 -0.000 0.000 0.275 125 C C 2.573 177.720 174.990 0.263 0.000 1.392 125 C CA 0.758 59.922 59.018 0.244 0.000 1.766 125 C CB -0.643 27.168 27.740 0.118 0.000 1.933 125 C HN 0.723 nan 8.230 nan 0.000 0.519 126 K N 2.570 123.069 120.400 0.165 0.000 2.009 126 K HA -0.142 4.178 4.320 -0.000 0.000 0.210 126 K C -0.579 176.064 176.600 0.072 0.000 1.049 126 K CA 2.141 58.493 56.287 0.108 0.000 0.929 126 K CB -1.309 31.239 32.500 0.080 0.000 0.714 126 K HN 0.330 nan 8.250 nan 0.000 0.440 127 P HA -0.082 nan 4.420 nan 0.000 0.230 127 P C 0.556 177.711 177.300 -0.242 0.000 1.158 127 P CA 1.033 64.041 63.100 -0.153 0.000 0.769 127 P CB -0.032 31.510 31.700 -0.263 0.000 0.807 128 F N -0.039 119.944 119.950 0.054 0.000 2.743 128 F HA 0.304 4.831 4.527 -0.000 0.000 0.297 128 F C 1.775 177.625 175.800 0.083 0.000 1.131 128 F CA 0.826 58.862 58.000 0.061 0.000 1.426 128 F CB -0.714 38.322 39.000 0.060 0.000 1.116 128 F HN 0.008 nan 8.300 nan 0.000 0.583 129 G N 1.639 110.563 108.800 0.207 0.000 2.212 129 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.255 129 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.255 129 G C -0.134 174.863 174.900 0.162 0.000 1.062 129 G CA -0.261 44.931 45.100 0.154 0.000 0.815 129 G HN 0.325 nan 8.290 nan 0.000 0.497 130 I N 0.766 121.441 120.570 0.175 0.000 2.362 130 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 130 I C 0.688 176.864 176.117 0.098 0.000 0.994 130 I CA -0.801 60.581 61.300 0.136 0.000 1.158 130 I CB 1.209 39.289 38.000 0.134 0.000 1.315 130 I HN -0.007 nan 8.210 nan 0.000 0.451 131 K N 5.310 125.756 120.400 0.077 0.000 2.326 131 K HA 0.379 4.699 4.320 -0.000 0.000 0.275 131 K C -0.746 175.886 176.600 0.052 0.000 1.018 131 K CA -0.535 55.786 56.287 0.057 0.000 0.962 131 K CB 1.356 33.882 32.500 0.042 0.000 0.953 131 K HN 0.275 nan 8.250 nan 0.000 0.475 132 V N 4.725 124.664 119.914 0.041 0.000 2.370 132 V HA 0.208 4.328 4.120 -0.000 0.000 0.279 132 V C 0.037 176.149 176.094 0.030 0.000 1.029 132 V CA -0.793 61.526 62.300 0.033 0.000 0.870 132 V CB 0.845 32.680 31.823 0.021 0.000 0.984 132 V HN 0.556 nan 8.190 nan 0.000 0.451 133 I N 5.554 126.145 120.570 0.035 0.000 2.359 133 I HA 0.445 4.615 4.170 -0.000 0.000 0.294 133 I C -0.070 176.065 176.117 0.030 0.000 0.987 133 I CA -0.511 60.809 61.300 0.034 0.000 1.225 133 I CB 1.627 39.654 38.000 0.046 0.000 1.366 133 I HN 0.387 nan 8.210 nan 0.000 0.466 134 V N 7.444 127.373 119.914 0.026 0.000 2.409 134 V HA 0.502 4.622 4.120 -0.000 0.000 0.291 134 V C -0.048 176.060 176.094 0.024 0.000 1.020 134 V CA -0.319 61.995 62.300 0.024 0.000 0.848 134 V CB 1.567 33.402 31.823 0.019 0.000 0.990 134 V HN 0.754 nan 8.190 nan 0.000 0.430 135 N N 3.848 122.563 118.700 0.026 0.000 2.238 135 N HA 0.272 5.012 4.740 -0.000 0.000 0.235 135 N C -0.248 175.276 175.510 0.023 0.000 1.209 135 N CA 0.191 53.256 53.050 0.025 0.000 0.879 135 N CB 1.255 39.760 38.487 0.030 0.000 1.136 135 N HN 0.738 nan 8.380 nan 0.000 0.517 136 T N -0.489 114.077 114.554 0.021 0.000 2.830 136 T HA 0.035 4.385 4.350 -0.000 0.000 0.322 136 T C -2.014 172.694 174.700 0.015 0.000 1.501 136 T CA -0.607 61.504 62.100 0.018 0.000 1.036 136 T CB 1.577 70.458 68.868 0.022 0.000 1.379 136 T HN -0.107 nan 8.240 nan 0.000 0.493 137 D N 2.318 122.724 120.400 0.010 0.000 2.389 137 D HA 0.092 4.732 4.640 -0.000 0.000 0.263 137 D C 1.141 177.443 176.300 0.004 0.000 1.255 137 D CA 0.298 54.300 54.000 0.004 0.000 0.914 137 D CB 0.763 41.563 40.800 -0.000 0.000 1.116 137 D HN 0.258 nan 8.370 nan 0.000 0.502 138 V N 3.761 123.677 119.914 0.003 0.000 3.129 138 V HA 0.203 4.323 4.120 -0.000 0.000 0.259 138 V C 1.535 177.617 176.094 -0.018 0.000 1.116 138 V CA 1.091 63.397 62.300 0.008 0.000 1.127 138 V CB -0.930 30.905 31.823 0.020 0.000 0.742 138 V HN 0.960 nan 8.190 nan 0.000 0.474 139 G N 0.412 109.191 108.800 -0.035 0.000 2.542 139 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.235 139 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.235 139 G C -0.280 174.560 174.900 -0.101 0.000 1.286 139 G CA -0.205 44.853 45.100 -0.069 0.000 0.904 139 G HN 0.391 nan 8.290 nan 0.000 0.577 140 E N 2.224 122.331 120.200 -0.156 0.000 2.408 140 E HA 0.321 4.671 4.350 -0.000 0.000 0.259 140 E C -1.804 174.647 176.600 -0.247 0.000 1.110 140 E CA -0.740 55.554 56.400 -0.177 0.000 0.929 140 E CB 0.552 30.138 29.700 -0.190 0.000 0.971 140 E HN 0.409 nan 8.360 nan 0.000 0.438 141 P HA 0.018 nan 4.420 nan 0.000 0.272 141 P C -0.857 176.314 177.300 -0.215 0.000 1.230 141 P CA 0.202 63.239 63.100 -0.107 0.000 0.788 141 P CB 0.378 32.071 31.700 -0.011 0.000 0.949 142 F N 0.212 120.157 119.950 -0.008 0.000 2.375 142 F HA 0.230 4.757 4.527 -0.000 0.000 0.333 142 F C 2.193 178.005 175.800 0.019 0.000 1.104 142 F CA 0.111 58.111 58.000 -0.000 0.000 1.149 142 F CB 0.573 39.569 39.000 -0.006 0.000 1.190 142 F HN 0.351 nan 8.300 nan 0.000 0.533 143 Q N 1.319 121.228 119.800 0.182 0.000 2.033 143 Q HA 0.136 4.476 4.340 -0.000 0.000 0.196 143 Q C 0.723 176.802 176.000 0.132 0.000 0.970 143 Q CA 1.116 56.990 55.803 0.119 0.000 0.828 143 Q CB 0.156 28.938 28.738 0.073 0.000 0.895 143 Q HN 0.637 nan 8.270 nan 0.000 0.440 144 R N 0.764 121.347 120.500 0.138 0.000 2.510 144 R HA 0.463 4.803 4.340 -0.000 0.000 0.294 144 R C -1.457 174.910 176.300 0.112 0.000 1.056 144 R CA -0.464 55.706 56.100 0.117 0.000 0.918 144 R CB 0.742 31.088 30.300 0.076 0.000 1.187 144 R HN 0.037 nan 8.270 nan 0.000 0.437 145 I N 2.435 123.083 120.570 0.130 0.000 2.362 145 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 145 I C 0.129 176.306 176.117 0.099 0.000 0.994 145 I CA -0.980 60.375 61.300 0.092 0.000 1.158 145 I CB 1.681 39.715 38.000 0.056 0.000 1.315 145 I HN 0.833 nan 8.210 nan 0.000 0.451 146 Q N 5.712 125.540 119.800 0.047 0.000 2.241 146 Q HA 0.526 4.866 4.340 -0.000 0.000 0.254 146 Q C -0.806 175.214 176.000 0.033 0.000 0.917 146 Q CA -0.664 55.155 55.803 0.027 0.000 0.919 146 Q CB 1.621 30.364 28.738 0.009 0.000 1.237 146 Q HN 0.536 nan 8.270 nan 0.000 0.434 147 I N 3.932 124.524 120.570 0.037 0.000 2.436 147 I HA 0.040 4.210 4.170 -0.000 0.000 0.289 147 I C 0.292 176.423 176.117 0.023 0.000 1.083 147 I CA 0.052 61.383 61.300 0.051 0.000 1.372 147 I CB 0.655 38.698 38.000 0.071 0.000 1.408 147 I HN 0.621 nan 8.210 nan 0.000 0.516 148 E N 4.352 124.559 120.200 0.011 0.000 2.404 148 E HA 0.154 4.504 4.350 -0.000 0.000 0.261 148 E C 0.426 177.031 176.600 0.008 0.000 1.074 148 E CA -0.275 56.126 56.400 0.001 0.000 0.917 148 E CB 0.384 30.077 29.700 -0.013 0.000 0.965 148 E HN 0.671 nan 8.360 nan 0.000 0.433 149 Q N 1.465 121.267 119.800 0.004 0.000 2.275 149 Q HA 0.233 4.573 4.340 -0.000 0.000 0.293 149 Q C 0.961 176.968 176.000 0.012 0.000 1.129 149 Q CA 0.541 56.349 55.803 0.007 0.000 0.971 149 Q CB -0.748 27.992 28.738 0.003 0.000 1.098 149 Q HN 0.931 nan 8.270 nan 0.000 0.386 150 G N 1.751 110.564 108.800 0.021 0.000 2.221 150 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.265 150 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.265 150 G C 0.148 175.066 174.900 0.030 0.000 1.041 150 G CA 0.397 45.514 45.100 0.028 0.000 0.807 150 G HN 1.110 nan 8.290 nan 0.000 0.502 151 E N 0.910 121.129 120.200 0.032 0.000 2.384 151 E HA 0.445 4.795 4.350 -0.000 0.000 0.266 151 E C 1.310 177.935 176.600 0.042 0.000 1.012 151 E CA 0.325 56.740 56.400 0.025 0.000 0.901 151 E CB 0.404 30.116 29.700 0.020 0.000 0.967 151 E HN 0.463 nan 8.360 nan 0.000 0.435 152 T N 1.654 116.224 114.554 0.025 0.000 2.913 152 T HA 0.266 4.616 4.350 -0.000 0.000 0.287 152 T C -1.936 172.775 174.700 0.018 0.000 1.008 152 T CA -1.749 60.370 62.100 0.032 0.000 1.067 152 T CB 1.385 70.264 68.868 0.018 0.000 0.996 152 T HN 0.260 nan 8.240 nan 0.000 0.513 153 P HA -0.140 nan 4.420 nan 0.000 0.216 153 P C 1.262 178.556 177.300 -0.009 0.000 1.150 153 P CA 1.305 64.404 63.100 -0.002 0.000 0.837 153 P CB -0.105 31.567 31.700 -0.047 0.000 0.786 154 H N 0.109 119.122 119.070 -0.095 0.000 2.357 154 H HA -0.043 4.513 4.556 -0.000 0.000 0.301 154 H C 1.841 177.131 175.328 -0.063 0.000 1.082 154 H CA 1.647 57.648 56.048 -0.079 0.000 1.342 154 H CB -0.531 29.185 29.762 -0.077 0.000 1.389 154 H HN 0.081 nan 8.280 nan 0.000 0.511 155 E N -0.373 119.694 120.200 -0.223 0.000 2.049 155 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 155 E C 2.178 178.652 176.600 -0.210 0.000 1.007 155 E CA 1.449 57.706 56.400 -0.237 0.000 0.809 155 E CB -0.206 29.429 29.700 -0.108 0.000 0.749 155 E HN 0.394 nan 8.360 nan 0.000 0.450 156 L N 0.762 121.899 121.223 -0.144 0.000 2.027 156 L HA -0.161 4.179 4.340 -0.000 0.000 0.206 156 L C 2.060 178.811 176.870 -0.199 0.000 1.074 156 L CA 1.590 56.344 54.840 -0.144 0.000 0.745 156 L CB -0.309 41.700 42.059 -0.084 0.000 0.898 156 L HN 0.112 nan 8.230 nan 0.000 0.433 157 L N -0.403 120.713 121.223 -0.178 0.000 2.093 157 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 157 L C 2.742 179.516 176.870 -0.159 0.000 1.085 157 L CA 1.045 55.786 54.840 -0.165 0.000 0.755 157 L CB -1.149 40.854 42.059 -0.093 0.000 0.904 157 L HN 0.385 nan 8.230 nan 0.000 0.435 158 A N 1.428 124.119 122.820 -0.215 0.000 1.908 158 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 158 A C 2.425 179.900 177.584 -0.183 0.000 1.181 158 A CA 1.990 53.899 52.037 -0.214 0.000 0.627 158 A CB -0.597 18.157 19.000 -0.409 0.000 0.818 158 A HN 0.555 nan 8.150 nan 0.000 0.445 159 R N -0.258 120.114 120.500 -0.214 0.000 2.148 159 R HA 0.065 4.405 4.340 -0.000 0.000 0.227 159 R C 1.744 177.919 176.300 -0.209 0.000 1.103 159 R CA 1.428 57.398 56.100 -0.217 0.000 0.983 159 R CB -0.623 29.553 30.300 -0.206 0.000 0.874 159 R HN 0.460 nan 8.270 nan 0.000 0.451 160 L N 0.968 122.043 121.223 -0.245 0.000 2.044 160 L HA 0.026 4.366 4.340 -0.000 0.000 0.205 160 L C 2.911 179.778 176.870 -0.006 0.000 1.075 160 L CA 1.146 55.810 54.840 -0.292 0.000 0.747 160 L CB -0.668 41.070 42.059 -0.535 0.000 0.903 160 L HN 0.322 nan 8.230 nan 0.000 0.435 161 A N 1.193 123.996 122.820 -0.028 0.000 1.978 161 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 161 A C 2.344 179.950 177.584 0.038 0.000 1.170 161 A CA 2.112 54.168 52.037 0.032 0.000 0.636 161 A CB -0.516 18.494 19.000 0.017 0.000 0.810 161 A HN 0.544 nan 8.150 nan 0.000 0.448 162 K N -0.586 119.799 120.400 -0.024 0.000 2.217 162 K HA -0.095 4.225 4.320 -0.000 0.000 0.202 162 K C 1.592 178.162 176.600 -0.049 0.000 1.051 162 K CA 1.374 57.623 56.287 -0.063 0.000 0.952 162 K CB -0.281 32.052 32.500 -0.279 0.000 0.736 162 K HN 0.570 nan 8.250 nan 0.000 0.453 163 Q N -0.001 119.800 119.800 0.002 0.000 2.369 163 Q HA 0.064 4.404 4.340 -0.000 0.000 0.206 163 Q C 1.205 177.244 176.000 0.065 0.000 0.963 163 Q CA 0.520 56.359 55.803 0.059 0.000 0.894 163 Q CB 0.313 29.171 28.738 0.200 0.000 0.965 163 Q HN 0.199 nan 8.270 nan 0.000 0.475 164 R N -0.663 119.888 120.500 0.086 0.000 2.472 164 R HA 0.137 4.476 4.340 -0.000 0.000 0.279 164 R C 0.576 176.897 176.300 0.034 0.000 0.953 164 R CA 0.374 56.497 56.100 0.039 0.000 1.088 164 R CB 0.701 31.040 30.300 0.066 0.000 1.197 164 R HN 0.312 nan 8.270 nan 0.000 0.536 165 G N 1.553 110.383 108.800 0.049 0.000 2.249 165 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.273 165 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.273 165 G C 0.258 175.195 174.900 0.062 0.000 1.036 165 G CA 0.745 45.882 45.100 0.061 0.000 0.824 165 G HN 0.292 nan 8.290 nan 0.000 0.504 166 V N -3.308 116.645 119.914 0.066 0.000 3.155 166 V HA 0.948 5.068 4.120 -0.000 0.000 0.313 166 V C 0.247 176.384 176.094 0.072 0.000 1.162 166 V CA -1.679 60.657 62.300 0.060 0.000 1.048 166 V CB 2.184 34.037 31.823 0.050 0.000 1.092 166 V HN 0.433 nan 8.190 nan 0.000 0.447 167 L N 0.939 122.201 121.223 0.065 0.000 2.354 167 L HA 0.651 4.991 4.340 -0.000 0.000 0.264 167 L C -0.935 175.974 176.870 0.065 0.000 1.008 167 L CA -0.648 54.235 54.840 0.072 0.000 0.819 167 L CB 2.049 44.148 42.059 0.066 0.000 1.339 167 L HN 0.509 nan 8.230 nan 0.000 0.420 168 L N 1.161 122.432 121.223 0.080 0.000 2.296 168 L HA 0.710 5.050 4.340 -0.000 0.000 0.286 168 L C 0.067 176.974 176.870 0.063 0.000 1.023 168 L CA -0.022 54.865 54.840 0.079 0.000 0.812 168 L CB 1.734 43.866 42.059 0.122 0.000 1.223 168 L HN 0.685 nan 8.230 nan 0.000 0.421 169 T N 0.676 115.252 114.554 0.038 0.000 2.572 169 T HA 0.663 5.013 4.350 -0.000 0.000 0.274 169 T C -1.032 173.672 174.700 0.007 0.000 0.949 169 T CA -0.132 61.978 62.100 0.016 0.000 1.126 169 T CB 1.770 70.651 68.868 0.021 0.000 1.478 169 T HN 0.711 nan 8.240 nan 0.000 0.492 170 S N 0.899 116.602 115.700 0.006 0.000 2.595 170 S HA 0.730 5.200 4.470 -0.000 0.000 0.281 170 S C -1.426 173.187 174.600 0.021 0.000 1.117 170 S CA -0.799 57.408 58.200 0.013 0.000 0.873 170 S CB 1.721 64.920 63.200 -0.001 0.000 1.108 170 S HN 0.873 nan 8.310 nan 0.000 0.477 171 D N -0.309 120.114 120.400 0.038 0.000 2.478 171 D HA 0.330 4.970 4.640 -0.000 0.000 0.263 171 D C 1.495 177.771 176.300 -0.041 0.000 1.153 171 D CA -0.056 53.962 54.000 0.030 0.000 1.038 171 D CB -0.167 40.697 40.800 0.107 0.000 1.120 171 D HN 0.615 nan 8.370 nan 0.000 0.564 172 T N -3.030 111.417 114.554 -0.178 0.000 2.977 172 T HA -0.085 4.265 4.350 -0.000 0.000 0.271 172 T C 1.199 175.619 174.700 -0.467 0.000 1.105 172 T CA 0.672 62.554 62.100 -0.362 0.000 1.116 172 T CB -0.742 67.800 68.868 -0.542 0.000 0.878 172 T HN 0.382 nan 8.240 nan 0.000 0.509 173 F N 1.397 121.348 119.950 0.000 0.000 2.693 173 F HA 0.471 4.998 4.527 -0.000 0.000 0.303 173 F C 1.865 177.660 175.800 -0.008 0.000 1.097 173 F CA -0.208 57.787 58.000 -0.008 0.000 1.330 173 F CB -0.096 38.902 39.000 -0.003 0.000 1.067 173 F HN 0.332 nan 8.300 nan 0.000 0.565 174 G N 0.970 109.829 108.800 0.100 0.000 2.176 174 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.252 174 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.252 174 G C -0.202 174.752 174.900 0.090 0.000 1.024 174 G CA -0.325 44.818 45.100 0.071 0.000 0.755 174 G HN 0.295 nan 8.290 nan 0.000 0.507 175 N N -0.435 118.330 118.700 0.109 0.000 2.509 175 N HA 0.477 5.217 4.740 -0.000 0.000 0.287 175 N C 0.262 175.809 175.510 0.061 0.000 1.121 175 N CA -0.646 52.458 53.050 0.089 0.000 0.977 175 N CB 1.663 40.212 38.487 0.102 0.000 1.167 175 N HN 0.285 nan 8.380 nan 0.000 0.476 176 L N 1.821 123.072 121.223 0.047 0.000 2.410 176 L HA 0.178 4.518 4.340 -0.000 0.000 0.273 176 L C -0.791 176.101 176.870 0.037 0.000 1.152 176 L CA -0.004 54.855 54.840 0.032 0.000 0.855 176 L CB 0.540 42.613 42.059 0.024 0.000 1.129 176 L HN 0.207 nan 8.230 nan 0.000 0.463 177 V N 7.154 127.089 119.914 0.035 0.000 2.384 177 V HA 0.409 4.529 4.120 -0.000 0.000 0.287 177 V C 0.159 176.274 176.094 0.036 0.000 1.020 177 V CA -0.492 61.831 62.300 0.039 0.000 0.850 177 V CB 1.375 33.223 31.823 0.042 0.000 0.987 177 V HN 0.582 nan 8.190 nan 0.000 0.436 178 I N 4.532 125.122 120.570 0.034 0.000 2.321 178 I HA 0.601 4.771 4.170 -0.000 0.000 0.291 178 I C 0.297 176.434 176.117 0.034 0.000 0.998 178 I CA 0.340 61.661 61.300 0.034 0.000 1.227 178 I CB 1.687 39.704 38.000 0.029 0.000 1.368 178 I HN 0.723 nan 8.210 nan 0.000 0.466 179 T N 5.768 120.344 114.554 0.037 0.000 2.648 179 T HA 0.562 4.912 4.350 -0.000 0.000 0.304 179 T C -1.001 173.721 174.700 0.037 0.000 1.312 179 T CA -0.590 61.531 62.100 0.035 0.000 1.023 179 T CB 1.736 70.625 68.868 0.035 0.000 1.612 179 T HN 0.560 nan 8.240 nan 0.000 0.487 180 R N -0.245 120.275 120.500 0.033 0.000 2.888 180 R HA 0.766 5.106 4.340 -0.000 0.000 0.264 180 R C -0.744 175.575 176.300 0.031 0.000 1.045 180 R CA -0.819 55.301 56.100 0.033 0.000 0.962 180 R CB 1.575 31.892 30.300 0.029 0.000 1.210 180 R HN 0.782 nan 8.270 nan 0.000 0.479 181 A N 1.396 124.233 122.820 0.029 0.000 2.566 181 A HA 0.050 4.370 4.320 -0.000 0.000 0.245 181 A C 0.286 177.884 177.584 0.024 0.000 1.056 181 A CA 0.589 52.641 52.037 0.025 0.000 0.757 181 A CB 0.127 19.139 19.000 0.020 0.000 0.979 181 A HN 0.509 nan 8.150 nan 0.000 0.508 182 S N 1.271 116.987 115.700 0.025 0.000 2.601 182 S HA 0.322 4.792 4.470 -0.000 0.000 0.271 182 S C 1.014 175.628 174.600 0.022 0.000 1.305 182 S CA -0.610 57.605 58.200 0.025 0.000 1.022 182 S CB 0.510 63.727 63.200 0.028 0.000 0.940 182 S HN 0.604 nan 8.310 nan 0.000 0.525 183 K N 1.716 122.128 120.400 0.020 0.000 2.361 183 K HA 0.109 4.429 4.320 -0.000 0.000 0.194 183 K C 0.267 176.877 176.600 0.017 0.000 1.032 183 K CA 0.190 56.487 56.287 0.017 0.000 1.048 183 K CB -0.332 32.177 32.500 0.014 0.000 0.842 183 K HN 0.550 nan 8.250 nan 0.000 0.526 184 T N 3.350 117.916 114.554 0.019 0.000 2.829 184 T HA 0.034 4.384 4.350 -0.000 0.000 0.293 184 T C 0.316 175.028 174.700 0.020 0.000 0.970 184 T CA 0.483 62.594 62.100 0.018 0.000 1.168 184 T CB 0.440 69.320 68.868 0.021 0.000 0.911 184 T HN 0.009 nan 8.240 nan 0.000 0.535 185 K N 2.208 122.616 120.400 0.014 0.000 2.218 185 K HA 0.400 4.720 4.320 -0.000 0.000 0.276 185 K C 1.295 177.900 176.600 0.008 0.000 1.022 185 K CA -0.527 55.768 56.287 0.013 0.000 0.946 185 K CB 0.894 33.398 32.500 0.006 0.000 1.000 185 K HN 0.598 nan 8.250 nan 0.000 0.468 186 A N 2.220 125.050 122.820 0.017 0.000 2.067 186 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 186 A C 1.478 179.023 177.584 -0.064 0.000 1.158 186 A CA 1.398 53.431 52.037 -0.006 0.000 0.661 186 A CB -0.670 18.359 19.000 0.048 0.000 0.801 186 A HN 1.072 nan 8.150 nan 0.000 0.452 187 G N -2.335 106.440 108.800 -0.042 0.000 2.143 187 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.249 187 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.249 187 G C 0.151 175.010 174.900 -0.068 0.000 0.981 187 G CA 0.558 45.625 45.100 -0.055 0.000 0.665 187 G HN 1.666 nan 8.290 nan 0.000 0.528 188 V N -0.502 119.379 119.914 -0.055 0.000 3.012 188 V HA 0.824 4.944 4.120 -0.000 0.000 0.307 188 V C -0.267 175.847 176.094 0.035 0.000 1.166 188 V CA 0.207 62.488 62.300 -0.031 0.000 0.974 188 V CB 2.286 34.045 31.823 -0.107 0.000 1.040 188 V HN 0.602 nan 8.190 nan 0.000 0.428 189 S N 5.368 121.091 115.700 0.038 0.000 2.565 189 S HA 0.688 5.158 4.470 -0.000 0.000 0.290 189 S C -0.626 173.997 174.600 0.038 0.000 1.150 189 S CA -0.539 57.679 58.200 0.029 0.000 1.058 189 S CB 1.483 64.686 63.200 0.004 0.000 1.032 189 S HN 0.654 nan 8.310 nan 0.000 0.510 190 L N 3.276 124.475 121.223 -0.040 0.000 2.259 190 L HA 0.501 4.841 4.340 -0.000 0.000 0.288 190 L C -0.853 175.922 176.870 -0.157 0.000 1.051 190 L CA -0.041 54.713 54.840 -0.144 0.000 0.824 190 L CB 0.062 41.862 42.059 -0.432 0.000 1.206 190 L HN 0.474 nan 8.230 nan 0.000 0.429 191 I N 4.336 124.872 120.570 -0.057 0.000 2.447 191 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 191 I C -0.302 175.828 176.117 0.020 0.000 1.023 191 I CA -0.918 60.371 61.300 -0.019 0.000 1.083 191 I CB 2.277 40.278 38.000 0.002 0.000 1.245 191 I HN 0.356 nan 8.210 nan 0.000 0.434 192 L N 6.820 128.067 121.223 0.040 0.000 2.513 192 L HA 0.407 4.747 4.340 -0.000 0.000 0.272 192 L C 1.119 178.019 176.870 0.051 0.000 1.187 192 L CA 1.254 56.137 54.840 0.071 0.000 0.895 192 L CB 0.308 42.417 42.059 0.084 0.000 1.147 192 L HN 0.922 nan 8.230 nan 0.000 0.483 193 G N 2.498 111.330 108.800 0.054 0.000 2.176 193 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.253 193 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.253 193 G C 0.581 175.506 174.900 0.040 0.000 0.979 193 G CA 0.389 45.514 45.100 0.042 0.000 0.641 193 G HN 0.733 nan 8.290 nan 0.000 0.530 194 D N 0.182 120.609 120.400 0.046 0.000 3.136 194 D HA 0.022 4.662 4.640 -0.000 0.000 0.254 194 D C 1.792 178.127 176.300 0.059 0.000 1.563 194 D CA 0.841 54.868 54.000 0.045 0.000 1.225 194 D CB 0.055 40.877 40.800 0.037 0.000 1.079 194 D HN 0.317 nan 8.370 nan 0.000 0.314 195 N N 0.274 119.016 118.700 0.070 0.000 2.171 195 N HA 0.051 4.791 4.740 -0.000 0.000 0.212 195 N C -0.485 175.089 175.510 0.106 0.000 1.184 195 N CA -0.007 53.101 53.050 0.097 0.000 0.888 195 N CB 0.765 39.326 38.487 0.124 0.000 1.038 195 N HN -0.043 nan 8.380 nan 0.000 0.517 196 V N 1.956 121.928 119.914 0.097 0.000 2.385 196 V HA 0.160 4.280 4.120 -0.000 0.000 0.269 196 V C 1.472 177.624 176.094 0.096 0.000 1.043 196 V CA -0.427 61.947 62.300 0.124 0.000 0.906 196 V CB 1.439 33.377 31.823 0.192 0.000 0.995 196 V HN 0.220 nan 8.190 nan 0.000 0.467 197 K N 3.824 124.273 120.400 0.081 0.000 2.021 197 K HA 0.216 4.536 4.320 -0.000 0.000 0.205 197 K C 0.643 177.268 176.600 0.041 0.000 1.047 197 K CA 1.322 57.644 56.287 0.059 0.000 0.943 197 K CB 0.237 32.770 32.500 0.055 0.000 0.725 197 K HN 0.788 nan 8.250 nan 0.000 0.439 198 A N -0.314 122.524 122.820 0.029 0.000 2.587 198 A HA 0.733 5.053 4.320 -0.000 0.000 0.293 198 A C -1.655 175.900 177.584 -0.047 0.000 1.087 198 A CA -0.451 51.582 52.037 -0.006 0.000 0.692 198 A CB 1.910 20.897 19.000 -0.022 0.000 1.291 198 A HN 0.293 nan 8.150 nan 0.000 0.407 199 A N 0.486 123.239 122.820 -0.111 0.000 2.593 199 A HA 0.964 5.284 4.320 -0.000 0.000 0.290 199 A C -0.642 176.799 177.584 -0.239 0.000 1.126 199 A CA -0.582 51.282 52.037 -0.288 0.000 0.695 199 A CB 1.551 20.260 19.000 -0.485 0.000 1.290 199 A HN 1.166 nan 8.150 nan 0.000 0.414 200 R N -0.278 120.038 120.500 -0.307 0.000 2.566 200 R HA 0.585 4.925 4.340 -0.000 0.000 0.271 200 R C -0.809 175.340 176.300 -0.253 0.000 1.071 200 R CA 0.040 56.011 56.100 -0.216 0.000 0.915 200 R CB 2.199 32.382 30.300 -0.194 0.000 1.228 200 R HN 1.584 nan 8.270 nan 0.000 0.449 201 G N 2.151 110.825 108.800 -0.210 0.000 2.718 201 G HA2 0.523 4.483 3.960 -0.000 0.000 0.295 201 G HA3 0.523 4.483 3.960 -0.000 0.000 0.295 201 G C -1.893 172.740 174.900 -0.445 0.000 1.421 201 G CA -0.689 44.198 45.100 -0.355 0.000 0.902 201 G HN 0.493 nan 8.290 nan 0.000 0.501 202 R N 0.773 120.788 120.500 -0.808 0.000 2.510 202 R HA 0.580 4.920 4.340 -0.000 0.000 0.287 202 R C -1.871 173.953 176.300 -0.793 0.000 1.084 202 R CA -0.686 55.081 56.100 -0.554 0.000 0.934 202 R CB 1.071 31.197 30.300 -0.291 0.000 1.201 202 R HN 0.331 nan 8.270 nan 0.000 0.431 203 F N 2.123 122.065 119.950 -0.013 0.000 2.499 203 F HA 0.480 5.007 4.527 -0.000 0.000 0.333 203 F C 0.178 175.993 175.800 0.025 0.000 1.138 203 F CA -0.720 57.289 58.000 0.015 0.000 0.945 203 F CB 2.308 41.316 39.000 0.013 0.000 1.181 203 F HN 0.319 nan 8.300 nan 0.000 0.435 204 S N 1.634 117.455 115.700 0.201 0.000 2.599 204 S HA 0.513 4.983 4.470 -0.000 0.000 0.294 204 S C -0.931 173.878 174.600 0.348 0.000 1.094 204 S CA -0.354 57.946 58.200 0.167 0.000 0.931 204 S CB 0.984 64.227 63.200 0.071 0.000 1.093 204 S HN 0.636 nan 8.310 nan 0.000 0.488 205 W N 2.329 123.599 121.300 -0.050 0.000 3.005 205 W HA 0.409 5.069 4.660 -0.000 0.000 0.374 205 W C 1.737 178.145 176.519 -0.184 0.000 1.076 205 W CA -0.684 56.595 57.345 -0.109 0.000 1.794 205 W CB -0.327 29.070 29.460 -0.105 0.000 1.113 205 W HN 0.686 nan 8.180 nan 0.000 0.584 206 R N 0.278 120.815 120.500 0.061 0.000 2.103 206 R HA -0.168 4.172 4.340 -0.000 0.000 0.242 206 R C 1.040 177.259 176.300 -0.136 0.000 1.142 206 R CA 1.476 57.558 56.100 -0.030 0.000 0.960 206 R CB -0.160 30.143 30.300 0.005 0.000 0.858 206 R HN 0.251 nan 8.270 nan 0.000 0.439 207 Q N 0.034 119.769 119.800 -0.108 0.000 2.186 207 Q HA 0.180 4.520 4.340 -0.000 0.000 0.241 207 Q C -0.533 175.362 176.000 -0.174 0.000 0.849 207 Q CA -0.216 55.545 55.803 -0.070 0.000 1.053 207 Q CB 0.954 29.747 28.738 0.092 0.000 1.146 207 Q HN -0.014 nan 8.270 nan 0.000 0.475 208 R N 0.386 120.588 120.500 -0.496 0.000 2.532 208 R HA 0.577 4.917 4.340 -0.000 0.000 0.295 208 R C -0.840 174.896 176.300 -0.942 0.000 0.968 208 R CA -0.288 55.527 56.100 -0.475 0.000 0.916 208 R CB 0.974 30.950 30.300 -0.540 0.000 1.124 208 R HN -0.011 nan 8.270 nan 0.000 0.463 209 F N -1.151 118.604 119.950 -0.325 0.000 2.613 209 F HA 0.175 4.702 4.527 -0.000 0.000 0.314 209 F C 1.443 176.954 175.800 -0.481 0.000 1.075 209 F CA -0.635 57.050 58.000 -0.524 0.000 0.945 209 F CB 2.017 40.472 39.000 -0.908 0.000 1.310 209 F HN 0.519 nan 8.300 nan 0.000 0.467 210 S N -0.187 115.363 115.700 -0.251 0.000 2.439 210 S HA 0.141 4.611 4.470 -0.000 0.000 0.224 210 S C 0.283 174.798 174.600 -0.143 0.000 1.029 210 S CA 0.273 58.358 58.200 -0.192 0.000 0.946 210 S CB 0.135 63.237 63.200 -0.164 0.000 0.797 210 S HN 0.556 nan 8.310 nan 0.000 0.504 211 K N 0.012 120.261 120.400 -0.251 0.000 2.535 211 K HA 0.509 4.829 4.320 -0.000 0.000 0.250 211 K C -2.143 174.254 176.600 -0.339 0.000 0.948 211 K CA -0.694 55.492 56.287 -0.169 0.000 0.796 211 K CB 1.221 33.646 32.500 -0.124 0.000 1.216 211 K HN 0.126 nan 8.250 nan 0.000 0.432 212 F N 2.085 122.005 119.950 -0.049 0.000 2.388 212 F HA 0.294 4.821 4.527 0.000 0.000 0.358 212 F C 0.161 175.930 175.800 -0.051 0.000 1.122 212 F CA -0.473 57.486 58.000 -0.069 0.000 1.056 212 F CB 2.100 41.074 39.000 -0.043 0.000 1.155 212 F HN 0.256 nan 8.300 nan 0.000 0.461 213 T N 5.429 120.015 114.554 0.054 0.000 2.756 213 T HA 0.490 4.840 4.350 -0.000 0.000 0.290 213 T C -0.108 174.617 174.700 0.041 0.000 0.985 213 T CA -0.422 61.699 62.100 0.034 0.000 0.955 213 T CB 0.484 69.346 68.868 -0.010 0.000 0.930 213 T HN 0.165 nan 8.240 nan 0.000 0.451 214 I N 4.079 124.679 120.570 0.050 0.000 2.354 214 I HA 0.459 4.629 4.170 -0.000 0.000 0.292 214 I C 0.326 176.455 176.117 0.020 0.000 0.989 214 I CA -0.735 60.588 61.300 0.038 0.000 1.188 214 I CB 1.402 39.429 38.000 0.045 0.000 1.342 214 I HN 0.497 nan 8.210 nan 0.000 0.457 215 K N 3.675 124.081 120.400 0.011 0.000 2.395 215 K HA 0.808 5.128 4.320 -0.000 0.000 0.247 215 K C -0.309 176.292 176.600 0.001 0.000 0.973 215 K CA -0.726 55.564 56.287 0.005 0.000 0.828 215 K CB 2.537 35.037 32.500 0.001 0.000 1.272 215 K HN 0.656 nan 8.250 nan 0.000 0.439 226 S N 0.031 115.731 115.700 0.001 0.000 2.451 226 S HA 0.784 5.254 4.470 -0.000 0.000 0.301 226 S C 0.355 174.956 174.600 0.001 0.000 1.116 226 S CA 0.350 58.551 58.200 0.001 0.000 1.093 226 S CB 1.074 64.275 63.200 0.002 0.000 1.017 226 S HN 1.752 nan 8.310 nan 0.000 0.482 227 A N 3.828 126.649 122.820 0.001 0.000 2.454 227 A HA 0.515 4.835 4.320 -0.000 0.000 0.260 227 A C 1.410 178.995 177.584 0.001 0.000 1.106 227 A CA 0.009 52.047 52.037 0.001 0.000 0.780 227 A CB -0.164 18.837 19.000 0.001 0.000 1.044 227 A HN 1.138 nan 8.150 nan 0.000 0.498 228 G N 1.556 110.357 108.800 0.001 0.000 2.422 228 G HA2 0.098 4.058 3.960 -0.000 0.000 0.218 228 G HA3 0.098 4.058 3.960 -0.000 0.000 0.218 228 G C 0.323 175.223 174.900 0.002 0.000 1.146 228 G CA 0.710 45.811 45.100 0.001 0.000 0.769 228 G HN 0.540 nan 8.290 nan 0.000 0.547 229 L N 1.975 123.198 121.223 0.002 0.000 2.408 229 L HA 0.402 4.742 4.340 -0.000 0.000 0.257 229 L C -2.260 174.611 176.870 0.002 0.000 1.053 229 L CA -1.472 53.369 54.840 0.002 0.000 0.922 229 L CB 1.638 43.698 42.059 0.002 0.000 1.261 229 L HN -0.114 nan 8.230 nan 0.000 0.458 230 P HA 0.172 nan 4.420 nan 0.000 0.269 230 P C -0.116 177.185 177.300 0.002 0.000 1.209 230 P CA -0.249 62.852 63.100 0.002 0.000 0.776 230 P CB 0.395 32.097 31.700 0.002 0.000 0.876 231 T N 1.572 116.128 114.554 0.002 0.000 2.853 231 T HA 0.286 4.636 4.350 -0.000 0.000 0.298 231 T C 0.479 175.180 174.700 0.003 0.000 0.978 231 T CA -0.339 61.762 62.100 0.002 0.000 1.152 231 T CB -0.069 68.800 68.868 0.002 0.000 0.914 231 T HN 0.294 nan 8.240 nan 0.000 0.539 232 V N 1.061 120.976 119.914 0.003 0.000 3.093 232 V HA 1.032 5.152 4.120 -0.000 0.000 0.320 232 V C 0.752 176.848 176.094 0.004 0.000 1.093 232 V CA 0.073 62.375 62.300 0.004 0.000 1.016 232 V CB 0.729 32.554 31.823 0.004 0.000 1.096 232 V HN 1.240 nan 8.190 nan 0.000 0.452 233 G N 0.098 108.901 108.800 0.004 0.000 2.527 233 G HA2 0.460 4.420 3.960 -0.000 0.000 0.227 233 G HA3 0.460 4.420 3.960 -0.000 0.000 0.227 233 G C 0.564 175.467 174.900 0.004 0.000 1.291 233 G CA -0.069 45.034 45.100 0.005 0.000 0.904 233 G HN 3.189 nan 8.290 nan 0.000 0.577 234 G N -2.156 106.647 108.800 0.004 0.000 2.525 234 G HA2 0.426 4.386 3.960 -0.000 0.000 0.685 234 G HA3 0.426 4.386 3.960 -0.000 0.000 0.685 234 G C -0.530 174.372 174.900 0.005 0.000 1.285 234 G CA -0.086 45.016 45.100 0.004 0.000 0.849 234 G HN 1.609 nan 8.290 nan 0.000 0.653 235 I N 1.389 121.962 120.570 0.004 0.000 2.517 235 I HA 0.426 4.596 4.170 -0.000 0.000 0.285 235 I C 0.683 176.804 176.117 0.006 0.000 1.106 235 I CA 0.482 61.785 61.300 0.005 0.000 1.402 235 I CB 0.832 38.834 38.000 0.003 0.000 1.399 235 I HN 0.674 nan 8.210 nan 0.000 0.535 236 K N 4.673 125.078 120.400 0.009 0.000 2.562 236 K HA 0.791 5.111 4.320 -0.000 0.000 0.267 236 K C -1.947 174.662 176.600 0.016 0.000 0.938 236 K CA -0.642 55.653 56.287 0.012 0.000 0.840 236 K CB 2.807 35.314 32.500 0.011 0.000 1.390 236 K HN 0.641 nan 8.250 nan 0.000 0.428 237 A N 2.778 125.612 122.820 0.022 0.000 2.517 237 A HA 0.511 4.831 4.320 -0.000 0.000 0.297 237 A C -1.919 175.688 177.584 0.040 0.000 1.050 237 A CA -0.806 51.248 52.037 0.028 0.000 0.694 237 A CB 1.423 20.440 19.000 0.028 0.000 1.277 237 A HN 0.693 nan 8.150 nan 0.000 0.400 238 D N 0.341 120.765 120.400 0.041 0.000 2.163 238 D HA 0.579 5.219 4.640 -0.000 0.000 0.248 238 D C -0.736 175.603 176.300 0.066 0.000 1.035 238 D CA 0.026 54.057 54.000 0.053 0.000 0.872 238 D CB 1.978 42.801 40.800 0.039 0.000 1.183 238 D HN 0.227 nan 8.370 nan 0.000 0.445 239 V N 1.702 121.678 119.914 0.103 0.000 2.524 239 V HA 0.426 4.546 4.120 -0.000 0.000 0.297 239 V C -0.085 176.109 176.094 0.166 0.000 1.035 239 V CA -0.849 61.520 62.300 0.114 0.000 0.867 239 V CB 1.770 33.654 31.823 0.102 0.000 1.004 239 V HN 0.751 nan 8.190 nan 0.000 0.426 240 T N 0.116 114.736 114.554 0.110 0.000 2.875 240 T HA 0.491 4.841 4.350 -0.000 0.000 0.284 240 T C -0.554 174.210 174.700 0.106 0.000 0.995 240 T CA -0.566 61.594 62.100 0.100 0.000 1.060 240 T CB 1.696 70.594 68.868 0.049 0.000 0.967 240 T HN 0.538 nan 8.240 nan 0.000 0.476 241 D N 2.295 122.759 120.400 0.107 0.000 2.473 241 D HA 0.207 4.847 4.640 -0.000 0.000 0.226 241 D C 1.558 177.854 176.300 -0.007 0.000 1.089 241 D CA -0.332 53.708 54.000 0.067 0.000 0.883 241 D CB 1.063 41.935 40.800 0.119 0.000 1.029 241 D HN 0.663 nan 8.370 nan 0.000 0.517 242 S N 2.861 118.564 115.700 0.005 0.000 2.440 242 S HA -0.230 4.240 4.470 -0.000 0.000 0.240 242 S C 1.300 175.897 174.600 -0.007 0.000 1.014 242 S CA 1.120 59.322 58.200 0.003 0.000 0.980 242 S CB -0.182 63.028 63.200 0.016 0.000 0.775 242 S HN 0.557 nan 8.310 nan 0.000 0.499 243 E N 0.328 120.511 120.200 -0.030 0.000 2.208 243 E HA 0.072 4.422 4.350 -0.000 0.000 0.193 243 E C -0.111 176.427 176.600 -0.103 0.000 0.988 243 E CA 0.318 56.709 56.400 -0.014 0.000 0.828 243 E CB -0.034 29.664 29.700 -0.003 0.000 0.763 243 E HN 0.504 nan 8.360 nan 0.000 0.478 244 I N 1.561 121.935 120.570 -0.326 0.000 2.294 244 I HA 0.074 4.244 4.170 -0.000 0.000 0.295 244 I C 1.245 177.237 176.117 -0.207 0.000 1.098 244 I CA 0.080 60.986 61.300 -0.658 0.000 1.277 244 I CB 0.236 37.781 38.000 -0.759 0.000 1.434 244 I HN -0.061 nan 8.210 nan 0.000 0.498 245 G N 6.204 115.042 108.800 0.063 0.000 3.181 245 G HA2 0.051 4.011 3.960 -0.000 0.000 0.219 245 G HA3 0.051 4.011 3.960 -0.000 0.000 0.219 245 G C 0.724 175.704 174.900 0.134 0.000 1.182 245 G CA -0.223 44.958 45.100 0.134 0.000 0.791 245 G HN 0.516 nan 8.290 nan 0.000 0.537 246 R N -1.062 119.507 120.500 0.115 0.000 2.807 246 R HA 0.439 4.779 4.340 -0.000 0.000 0.276 246 R C -1.254 175.108 176.300 0.104 0.000 0.979 246 R CA -1.080 55.105 56.100 0.142 0.000 0.928 246 R CB 1.235 31.657 30.300 0.203 0.000 1.191 246 R HN 0.043 nan 8.270 nan 0.000 0.471 247 Y N 3.358 123.671 120.300 0.021 0.000 2.730 247 Y HA 0.149 4.699 4.550 0.000 0.000 0.354 247 Y C -0.661 175.244 175.900 0.009 0.000 1.139 247 Y CA 0.637 58.741 58.100 0.007 0.000 1.516 247 Y CB 0.284 38.751 38.460 0.012 0.000 1.204 247 Y HN 0.388 nan 8.280 nan 0.000 0.520 248 R N 7.738 128.029 120.500 -0.349 0.000 2.734 248 R HA 0.249 4.589 4.340 -0.000 0.000 0.268 248 R C -2.956 173.182 176.300 -0.270 0.000 1.785 248 R CA -1.743 54.201 56.100 -0.260 0.000 1.461 248 R CB 1.090 31.288 30.300 -0.170 0.000 1.308 248 R HN 0.422 nan 8.270 nan 0.000 0.586 249 P HA 0.235 nan 4.420 nan 0.000 0.288 249 P C -1.080 175.996 177.300 -0.374 0.000 1.267 249 P CA -0.662 62.188 63.100 -0.417 0.000 0.815 249 P CB 1.630 33.051 31.700 -0.466 0.000 0.989 250 L N 3.844 124.746 121.223 -0.536 0.000 2.409 250 L HA 0.530 4.870 4.340 -0.000 0.000 0.272 250 L C -0.938 175.730 176.870 -0.337 0.000 0.980 250 L CA -0.675 53.792 54.840 -0.622 0.000 0.826 250 L CB 1.329 42.638 42.059 -1.252 0.000 1.268 250 L HN 0.247 nan 8.230 nan 0.000 0.407 251 I N 6.029 126.466 120.570 -0.221 0.000 2.378 251 I HA 0.487 4.657 4.170 -0.000 0.000 0.291 251 I C -0.722 175.345 176.117 -0.082 0.000 0.992 251 I CA -0.347 60.887 61.300 -0.110 0.000 1.154 251 I CB 1.626 39.580 38.000 -0.075 0.000 1.315 251 I HN 0.454 nan 8.210 nan 0.000 0.448 252 I N 6.640 127.189 120.570 -0.034 0.000 2.499 252 I HA 0.262 4.432 4.170 -0.000 0.000 0.288 252 I C -0.343 175.773 176.117 -0.001 0.000 1.048 252 I CA -1.048 60.245 61.300 -0.013 0.000 1.062 252 I CB 2.171 40.184 38.000 0.022 0.000 1.238 252 I HN 0.259 nan 8.210 nan 0.000 0.426 253 V N 2.840 122.751 119.914 -0.005 0.000 2.339 253 V HA 0.415 4.535 4.120 -0.000 0.000 0.261 253 V C -0.009 176.082 176.094 -0.004 0.000 1.058 253 V CA -0.366 61.932 62.300 -0.004 0.000 0.897 253 V CB 0.746 32.565 31.823 -0.007 0.000 1.052 253 V HN 0.748 nan 8.190 nan 0.000 0.480 254 N N 4.276 122.973 118.700 -0.004 0.000 2.426 254 N HA 0.322 5.062 4.740 -0.000 0.000 0.257 254 N C 1.057 176.557 175.510 -0.016 0.000 1.002 254 N CA 0.629 53.670 53.050 -0.013 0.000 0.942 254 N CB 2.155 40.631 38.487 -0.019 0.000 1.112 254 N HN 0.900 nan 8.380 nan 0.000 0.499 255 E N 2.608 122.797 120.200 -0.019 0.000 2.358 255 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 255 E C 1.403 177.991 176.600 -0.020 0.000 1.010 255 E CA 0.988 57.378 56.400 -0.016 0.000 0.856 255 E CB -0.302 29.390 29.700 -0.015 0.000 0.795 255 E HN 0.862 nan 8.360 nan 0.000 0.504 256 E N -0.387 119.796 120.200 -0.029 0.000 2.047 256 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 256 E C 0.977 177.563 176.600 -0.024 0.000 0.987 256 E CA 0.752 57.132 56.400 -0.032 0.000 0.799 256 E CB -0.047 29.622 29.700 -0.052 0.000 0.752 256 E HN 0.336 nan 8.360 nan 0.000 0.449 257 V N 1.012 120.911 119.914 -0.025 0.000 2.493 257 V HA 0.131 4.251 4.120 -0.000 0.000 0.292 257 V C 0.834 176.923 176.094 -0.009 0.000 1.016 257 V CA 1.770 64.060 62.300 -0.017 0.000 1.097 257 V CB 0.703 32.515 31.823 -0.017 0.000 0.947 257 V HN 0.521 nan 8.190 nan 0.000 0.479 258 T N 3.361 117.912 114.554 -0.005 0.000 3.040 258 T HA 0.405 4.755 4.350 -0.000 0.000 0.266 258 T C 0.558 175.258 174.700 0.000 0.000 1.005 258 T CA 0.537 62.637 62.100 -0.001 0.000 0.906 258 T CB 0.112 68.981 68.868 0.001 0.000 1.082 258 T HN 0.666 nan 8.240 nan 0.000 0.531 259 T N -0.069 114.485 114.554 -0.000 0.000 2.906 259 T HA 0.648 4.998 4.350 -0.000 0.000 0.295 259 T C 1.440 176.142 174.700 0.002 0.000 1.061 259 T CA -0.023 62.078 62.100 0.001 0.000 1.000 259 T CB 1.726 70.594 68.868 0.000 0.000 1.103 259 T HN 0.105 nan 8.240 nan 0.000 0.486 260 A N 1.083 123.905 122.820 0.004 0.000 1.930 260 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 260 A C 2.321 179.910 177.584 0.007 0.000 1.175 260 A CA 1.912 53.953 52.037 0.006 0.000 0.627 260 A CB -1.226 17.778 19.000 0.007 0.000 0.815 260 A HN 0.993 nan 8.150 nan 0.000 0.443 261 E N -0.679 119.524 120.200 0.004 0.000 2.106 261 E HA -0.001 4.349 4.350 -0.000 0.000 0.192 261 E C 2.246 178.848 176.600 0.003 0.000 0.984 261 E CA 1.555 57.957 56.400 0.004 0.000 0.806 261 E CB -1.528 28.172 29.700 -0.000 0.000 0.750 261 E HN 0.682 nan 8.360 nan 0.000 0.458 262 G N 0.192 108.993 108.800 0.000 0.000 2.422 262 G HA2 0.077 4.037 3.960 -0.000 0.000 0.218 262 G HA3 0.077 4.037 3.960 -0.000 0.000 0.218 262 G C 1.969 176.868 174.900 -0.002 0.000 1.140 262 G CA 1.560 46.658 45.100 -0.004 0.000 0.775 262 G HN 0.857 nan 8.290 nan 0.000 0.545 263 A N 0.971 123.793 122.820 0.004 0.000 1.929 263 A HA 0.426 4.746 4.320 -0.000 0.000 0.216 263 A C 2.741 180.339 177.584 0.023 0.000 1.176 263 A CA 1.858 53.902 52.037 0.011 0.000 0.628 263 A CB -0.548 18.459 19.000 0.013 0.000 0.816 263 A HN 0.634 nan 8.150 nan 0.000 0.444 264 A N -0.260 122.573 122.820 0.022 0.000 1.930 264 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 264 A C 2.364 179.967 177.584 0.031 0.000 1.175 264 A CA 2.424 54.478 52.037 0.028 0.000 0.627 264 A CB -0.803 18.210 19.000 0.023 0.000 0.815 264 A HN 0.634 nan 8.150 nan 0.000 0.443 265 K N 0.158 120.574 120.400 0.026 0.000 2.097 265 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 265 K C 2.133 178.771 176.600 0.063 0.000 1.049 265 K CA 1.923 58.233 56.287 0.037 0.000 0.933 265 K CB -0.604 31.907 32.500 0.018 0.000 0.717 265 K HN 0.479 nan 8.250 nan 0.000 0.442 266 R N 0.370 120.892 120.500 0.037 0.000 2.081 266 R HA 0.006 4.346 4.340 -0.000 0.000 0.235 266 R C 2.579 178.948 176.300 0.116 0.000 1.131 266 R CA 2.047 58.180 56.100 0.055 0.000 0.960 266 R CB -1.249 29.052 30.300 0.002 0.000 0.856 266 R HN 0.444 nan 8.270 nan 0.000 0.436 267 G N -0.071 108.768 108.800 0.064 0.000 2.459 267 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.217 267 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.217 267 G C 1.323 176.188 174.900 -0.059 0.000 1.183 267 G CA 0.910 46.029 45.100 0.031 0.000 0.776 267 G HN 0.446 nan 8.290 nan 0.000 0.552 268 Q N -1.184 118.611 119.800 -0.009 0.000 2.084 268 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 268 Q C 2.143 178.110 176.000 -0.056 0.000 0.978 268 Q CA 1.440 57.217 55.803 -0.043 0.000 0.844 268 Q CB -0.285 28.458 28.738 0.009 0.000 0.898 268 Q HN 0.690 nan 8.270 nan 0.000 0.426 269 W N 1.538 122.756 121.300 -0.135 0.000 2.338 269 W HA -0.239 4.421 4.660 -0.000 0.000 0.304 269 W C 1.996 178.399 176.519 -0.193 0.000 1.212 269 W CA 1.795 59.064 57.345 -0.127 0.000 1.264 269 W CB 0.045 29.454 29.460 -0.085 0.000 1.142 269 W HN 0.088 nan 8.180 nan 0.000 0.512 270 E N 0.114 120.275 120.200 -0.065 0.000 2.072 270 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 270 E C 2.264 178.383 176.600 -0.801 0.000 0.985 270 E CA 1.772 57.970 56.400 -0.336 0.000 0.801 270 E CB -0.425 29.158 29.700 -0.194 0.000 0.750 270 E HN 0.287 nan 8.360 nan 0.000 0.452 271 R N -0.102 119.820 120.500 -0.963 0.000 2.066 271 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 271 R C 2.128 178.162 176.300 -0.444 0.000 1.131 271 R CA 1.571 57.115 56.100 -0.925 0.000 0.955 271 R CB -0.096 29.872 30.300 -0.553 0.000 0.851 271 R HN 0.174 nan 8.270 nan 0.000 0.432 272 Q N 0.207 119.780 119.800 -0.378 0.000 2.124 272 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 272 Q C 2.092 177.869 176.000 -0.371 0.000 0.977 272 Q CA 1.085 56.705 55.803 -0.306 0.000 0.850 272 Q CB -0.282 28.291 28.738 -0.274 0.000 0.901 272 Q HN 0.300 nan 8.270 nan 0.000 0.429 273 R N 0.876 121.031 120.500 -0.574 0.000 2.096 273 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 273 R C 2.498 178.626 176.300 -0.287 0.000 1.127 273 R CA 1.491 57.261 56.100 -0.551 0.000 0.968 273 R CB -0.737 29.031 30.300 -0.886 0.000 0.861 273 R HN 0.435 nan 8.270 nan 0.000 0.440 274 S N 0.506 116.075 115.700 -0.218 0.000 2.382 274 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 274 S C 2.183 176.764 174.600 -0.031 0.000 1.027 274 S CA 0.919 59.102 58.200 -0.028 0.000 0.991 274 S CB -0.447 62.862 63.200 0.181 0.000 0.823 274 S HN 0.222 nan 8.310 nan 0.000 0.469 275 I N 2.240 122.768 120.570 -0.071 0.000 2.142 275 I HA -0.059 4.111 4.170 -0.000 0.000 0.240 275 I C 2.988 179.088 176.117 -0.029 0.000 1.078 275 I CA 1.254 62.532 61.300 -0.036 0.000 1.343 275 I CB -1.117 36.856 38.000 -0.046 0.000 1.046 275 I HN 0.492 nan 8.210 nan 0.000 0.405 276 G N 0.542 109.298 108.800 -0.074 0.000 2.440 276 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 276 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 276 G C 1.731 176.598 174.900 -0.056 0.000 1.154 276 G CA 0.732 45.792 45.100 -0.067 0.000 0.767 276 G HN 0.264 nan 8.290 nan 0.000 0.552 277 K N 0.152 120.515 120.400 -0.061 0.000 2.211 277 K HA 0.031 4.351 4.320 -0.000 0.000 0.203 277 K C 2.473 179.059 176.600 -0.024 0.000 1.050 277 K CA 1.108 57.370 56.287 -0.040 0.000 0.945 277 K CB 0.063 32.547 32.500 -0.026 0.000 0.732 277 K HN 0.276 nan 8.250 nan 0.000 0.451 278 S N 0.188 115.885 115.700 -0.005 0.000 2.517 278 S HA 0.139 4.609 4.470 -0.000 0.000 0.214 278 S C 0.145 174.763 174.600 0.029 0.000 0.991 278 S CA -0.164 58.050 58.200 0.024 0.000 0.906 278 S CB 0.130 63.364 63.200 0.057 0.000 0.789 278 S HN 0.248 nan 8.310 nan 0.000 0.513 282 E N 1.333 121.355 120.200 -0.296 0.000 2.218 282 E HA 0.494 4.844 4.350 -0.000 0.000 0.263 282 E C -1.812 174.547 176.600 -0.402 0.000 0.879 282 E CA -0.360 55.890 56.400 -0.249 0.000 0.762 282 E CB 1.931 31.506 29.700 -0.208 0.000 1.166 282 E HN 0.589 nan 8.360 nan 0.000 0.415 283 Y N 1.091 121.303 120.300 -0.147 0.000 2.331 283 Y HA 0.247 4.797 4.550 -0.000 0.000 0.338 283 Y C 0.326 176.111 175.900 -0.192 0.000 0.992 283 Y CA -0.558 57.454 58.100 -0.146 0.000 1.121 283 Y CB 1.866 40.237 38.460 -0.148 0.000 1.184 283 Y HN 0.284 nan 8.280 nan 0.000 0.469 284 T N 4.769 119.307 114.554 -0.027 0.000 2.767 284 T HA 0.531 4.881 4.350 -0.000 0.000 0.288 284 T C -0.311 174.387 174.700 -0.004 0.000 0.963 284 T CA -0.636 61.434 62.100 -0.050 0.000 1.019 284 T CB 0.257 69.101 68.868 -0.040 0.000 0.923 284 T HN 0.491 nan 8.240 nan 0.000 0.468 285 V N 0.960 120.856 119.914 -0.030 0.000 3.001 285 V HA 0.736 4.856 4.120 -0.000 0.000 0.314 285 V C 0.031 176.199 176.094 0.123 0.000 1.099 285 V CA -1.003 61.331 62.300 0.057 0.000 0.989 285 V CB 1.812 33.684 31.823 0.081 0.000 1.040 285 V HN 0.707 nan 8.190 nan 0.000 0.434 286 T N 2.705 117.360 114.554 0.168 0.000 2.794 286 T HA 0.656 5.006 4.350 -0.000 0.000 0.296 286 T C 0.362 175.224 174.700 0.270 0.000 0.949 286 T CA 1.036 63.247 62.100 0.186 0.000 1.101 286 T CB 0.243 69.194 68.868 0.138 0.000 0.905 286 T HN 2.076 nan 8.240 nan 0.000 0.516 287 G N 2.360 111.354 108.800 0.322 0.000 2.690 287 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.686 287 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.686 287 G C -0.149 175.168 174.900 0.695 0.000 1.277 287 G CA -0.782 44.553 45.100 0.392 0.000 0.799 287 G HN 0.671 nan 8.290 nan 0.000 0.613 288 W N 0.712 122.199 121.300 0.312 0.000 2.812 288 W HA 0.260 4.920 4.660 0.000 0.000 0.263 288 W C 1.808 178.589 176.519 0.436 0.000 1.284 288 W CA -0.015 57.610 57.345 0.466 0.000 1.430 288 W CB -0.007 29.548 29.460 0.158 0.000 1.088 288 W HN 0.503 nan 8.180 nan 0.000 0.623 289 R N 0.572 121.315 120.500 0.406 0.000 2.486 289 R HA 0.425 4.765 4.340 -0.000 0.000 0.286 289 R C -0.435 175.831 176.300 -0.057 0.000 0.999 289 R CA -0.896 55.273 56.100 0.115 0.000 0.993 289 R CB 1.415 31.748 30.300 0.055 0.000 1.084 289 R HN -0.231 nan 8.270 nan 0.000 0.487 290 I N 4.282 124.632 120.570 -0.367 0.000 2.379 290 I HA 0.086 4.256 4.170 -0.000 0.000 0.290 290 I C -1.493 174.508 176.117 -0.193 0.000 1.063 290 I CA -1.865 59.151 61.300 -0.473 0.000 1.351 290 I CB 1.258 38.807 38.000 -0.752 0.000 1.410 290 I HN 0.338 nan 8.210 nan 0.000 0.505 291 P HA -0.204 nan 4.420 nan 0.000 0.216 291 P C 1.170 178.438 177.300 -0.054 0.000 1.150 291 P CA 1.282 64.360 63.100 -0.037 0.000 0.843 291 P CB 0.179 31.883 31.700 0.006 0.000 0.787 292 Q N -1.279 118.476 119.800 -0.075 0.000 2.167 292 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 292 Q C 1.925 177.882 176.000 -0.073 0.000 0.970 292 Q CA 2.153 57.917 55.803 -0.065 0.000 0.855 292 Q CB -1.058 27.642 28.738 -0.065 0.000 0.911 292 Q HN 0.397 nan 8.270 nan 0.000 0.438 293 T N -6.273 108.218 114.554 -0.104 0.000 2.959 293 T HA 0.383 4.733 4.350 -0.000 0.000 0.254 293 T C 1.483 176.136 174.700 -0.077 0.000 1.003 293 T CA 0.372 62.417 62.100 -0.091 0.000 0.950 293 T CB 0.666 69.466 68.868 -0.113 0.000 1.090 293 T HN 0.316 nan 8.240 nan 0.000 0.503 294 G N 1.565 110.315 108.800 -0.084 0.000 2.184 294 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.264 294 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.264 294 G C -0.053 174.809 174.900 -0.062 0.000 0.975 294 G CA 0.438 45.502 45.100 -0.059 0.000 0.642 294 G HN 0.708 nan 8.290 nan 0.000 0.536 295 K N 0.028 120.370 120.400 -0.097 0.000 2.110 295 K HA 0.672 4.992 4.320 -0.000 0.000 0.263 295 K C 0.960 177.505 176.600 -0.092 0.000 0.975 295 K CA -0.872 55.367 56.287 -0.079 0.000 0.895 295 K CB 1.248 33.706 32.500 -0.072 0.000 1.060 295 K HN 0.173 nan 8.250 nan 0.000 0.448 296 L N 2.571 123.792 121.223 -0.004 0.000 2.559 296 L HA -0.052 4.288 4.340 -0.000 0.000 0.282 296 L C -0.059 176.899 176.870 0.147 0.000 1.232 296 L CA 0.037 54.941 54.840 0.106 0.000 0.885 296 L CB 0.035 42.139 42.059 0.075 0.000 1.131 296 L HN 0.501 nan 8.230 nan 0.000 0.498 297 W N 3.330 124.787 121.300 0.263 0.000 2.391 297 W HA -0.036 4.624 4.660 0.000 0.000 0.339 297 W C 0.675 177.305 176.519 0.185 0.000 1.252 297 W CA 0.277 57.731 57.345 0.181 0.000 1.304 297 W CB -0.057 29.474 29.460 0.118 0.000 1.179 297 W HN 0.448 nan 8.180 nan 0.000 0.567 298 N N 3.669 122.560 118.700 0.318 0.000 2.258 298 N HA 0.350 5.090 4.740 -0.000 0.000 0.299 298 N C -0.519 175.078 175.510 0.145 0.000 1.047 298 N CA -0.901 52.267 53.050 0.197 0.000 0.814 298 N CB 0.980 39.539 38.487 0.120 0.000 1.413 298 N HN 0.400 nan 8.380 nan 0.000 0.478 299 I N 0.299 120.925 120.570 0.093 0.000 3.112 299 I HA 0.219 4.389 4.170 -0.000 0.000 0.284 299 I C 0.443 176.592 176.117 0.053 0.000 1.227 299 I CA -0.263 61.067 61.300 0.051 0.000 1.369 299 I CB 0.213 38.225 38.000 0.020 0.000 1.376 299 I HN 0.718 nan 8.210 nan 0.000 0.608 300 N N 1.622 120.347 118.700 0.041 0.000 2.725 300 N HA -0.169 4.571 4.740 -0.000 0.000 0.251 300 N C -0.779 174.759 175.510 0.047 0.000 1.031 300 N CA 1.212 54.285 53.050 0.039 0.000 0.720 300 N CB -1.087 37.422 38.487 0.035 0.000 0.930 300 N HN 1.130 nan 8.380 nan 0.000 0.543 301 T N -2.398 112.192 114.554 0.059 0.000 2.906 301 T HA 0.684 5.034 4.350 -0.000 0.000 0.295 301 T C 0.262 174.999 174.700 0.062 0.000 1.075 301 T CA -1.041 61.094 62.100 0.060 0.000 1.005 301 T CB 1.788 70.698 68.868 0.071 0.000 1.136 301 T HN 0.124 nan 8.240 nan 0.000 0.498 302 L N 1.587 122.840 121.223 0.050 0.000 2.334 302 L HA 0.763 5.103 4.340 -0.000 0.000 0.277 302 L C -0.423 176.480 176.870 0.055 0.000 1.075 302 L CA -1.104 53.763 54.840 0.045 0.000 0.804 302 L CB 1.665 43.741 42.059 0.030 0.000 1.174 302 L HN 0.543 nan 8.230 nan 0.000 0.438 303 V N 5.028 124.974 119.914 0.053 0.000 2.569 303 V HA 0.457 4.577 4.120 -0.000 0.000 0.301 303 V C -2.364 173.740 176.094 0.016 0.000 1.044 303 V CA -1.974 60.361 62.300 0.057 0.000 0.874 303 V CB 2.532 34.426 31.823 0.118 0.000 1.002 303 V HN 0.503 nan 8.190 nan 0.000 0.424 304 P HA 0.174 nan 4.420 nan 0.000 0.265 304 P C -1.114 176.156 177.300 -0.049 0.000 1.193 304 P CA 0.284 63.377 63.100 -0.012 0.000 0.765 304 P CB 0.652 32.348 31.700 -0.007 0.000 0.823 305 V N 5.341 125.218 119.914 -0.062 0.000 2.531 305 V HA 0.428 4.548 4.120 -0.000 0.000 0.301 305 V C 0.069 176.126 176.094 -0.062 0.000 1.034 305 V CA -0.387 61.840 62.300 -0.123 0.000 0.865 305 V CB 1.611 33.347 31.823 -0.145 0.000 0.995 305 V HN 0.363 nan 8.190 nan 0.000 0.424 306 I N 4.037 124.570 120.570 -0.062 0.000 2.410 306 I HA 0.568 4.738 4.170 -0.000 0.000 0.286 306 I C -1.105 175.020 176.117 0.013 0.000 1.009 306 I CA -0.159 61.131 61.300 -0.016 0.000 1.111 306 I CB 1.899 39.893 38.000 -0.010 0.000 1.262 306 I HN 0.539 nan 8.210 nan 0.000 0.443 307 D N 5.840 126.264 120.400 0.041 0.000 2.351 307 D HA 0.045 4.685 4.640 -0.000 0.000 0.235 307 D C 0.754 177.086 176.300 0.054 0.000 1.331 307 D CA -0.262 53.789 54.000 0.087 0.000 0.959 307 D CB 1.072 41.989 40.800 0.194 0.000 1.432 307 D HN 0.749 nan 8.370 nan 0.000 0.544 308 E N 2.248 122.468 120.200 0.034 0.000 2.204 308 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 308 E C 0.996 177.604 176.600 0.013 0.000 0.989 308 E CA 0.420 56.828 56.400 0.014 0.000 0.824 308 E CB 0.332 30.038 29.700 0.010 0.000 0.756 308 E HN 0.436 nan 8.360 nan 0.000 0.477 312 L N 1.093 122.289 121.223 -0.044 0.000 2.325 312 L HA 0.626 4.966 4.340 -0.000 0.000 0.281 312 L C -1.181 175.689 176.870 -0.001 0.000 1.004 312 L CA -0.787 54.043 54.840 -0.016 0.000 0.823 312 L CB 2.323 44.422 42.059 0.066 0.000 1.236 312 L HN 0.084 nan 8.230 nan 0.000 0.415 313 D N 3.878 124.271 120.400 -0.012 0.000 2.429 313 D HA 0.258 4.898 4.640 -0.000 0.000 0.255 313 D C -0.968 175.328 176.300 -0.007 0.000 1.257 313 D CA -0.048 53.947 54.000 -0.008 0.000 0.890 313 D CB 0.915 41.709 40.800 -0.010 0.000 1.267 313 D HN 0.686 nan 8.370 nan 0.000 0.521 314 E N 1.341 121.540 120.200 -0.003 0.000 2.388 314 E HA 0.300 4.650 4.350 -0.000 0.000 0.280 314 E C -1.120 175.482 176.600 0.003 0.000 1.019 314 E CA -0.772 55.630 56.400 0.002 0.000 0.806 314 E CB 1.681 31.386 29.700 0.007 0.000 1.246 314 E HN 0.088 nan 8.360 nan 0.000 0.443 318 I N 4.691 125.283 120.570 0.038 0.000 2.421 318 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 318 I C 1.204 177.323 176.117 0.004 0.000 1.089 318 I CA 0.502 61.814 61.300 0.021 0.000 1.354 318 I CB 1.274 39.304 38.000 0.050 0.000 1.413 318 I HN 0.845 nan 8.210 nan 0.000 0.513 319 A N 5.162 127.972 122.820 -0.017 0.000 1.997 319 A HA 0.158 4.478 4.320 -0.000 0.000 0.212 319 A C 0.887 178.445 177.584 -0.044 0.000 1.178 319 A CA 0.800 52.823 52.037 -0.023 0.000 0.698 319 A CB 0.101 19.085 19.000 -0.026 0.000 0.842 319 A HN 0.726 nan 8.150 nan 0.000 0.458 320 S N -1.880 113.774 115.700 -0.076 0.000 2.588 320 S HA 0.734 5.204 4.470 -0.000 0.000 0.269 320 S C -1.166 173.318 174.600 -0.194 0.000 1.157 320 S CA -0.676 57.455 58.200 -0.115 0.000 0.824 320 S CB 0.955 64.089 63.200 -0.109 0.000 1.126 320 S HN 0.253 nan 8.310 nan 0.000 0.464 321 I N 1.253 121.656 120.570 -0.279 0.000 2.533 321 I HA 0.478 4.647 4.170 -0.000 0.000 0.290 321 I C -1.548 174.242 176.117 -0.545 0.000 1.056 321 I CA -0.810 60.184 61.300 -0.509 0.000 1.057 321 I CB 2.055 39.598 38.000 -0.762 0.000 1.240 321 I HN 0.636 nan 8.210 nan 0.000 0.423 322 L N 6.841 127.743 121.223 -0.534 0.000 2.280 322 L HA 0.557 4.897 4.340 -0.000 0.000 0.287 322 L C -1.410 175.103 176.870 -0.595 0.000 1.023 322 L CA 0.161 54.741 54.840 -0.432 0.000 0.819 322 L CB 0.420 42.331 42.059 -0.247 0.000 1.212 322 L HN 0.278 nan 8.230 nan 0.000 0.420 323 F N 4.076 123.734 119.950 -0.486 0.000 2.405 323 F HA 0.570 5.097 4.527 0.000 0.000 0.355 323 F C 0.727 176.259 175.800 -0.446 0.000 1.121 323 F CA -0.178 57.275 58.000 -0.912 0.000 1.112 323 F CB 1.439 39.308 39.000 -1.885 0.000 1.126 323 F HN 0.621 nan 8.300 nan 0.000 0.481 324 S N 2.563 118.338 115.700 0.125 0.000 2.599 324 S HA 0.734 5.204 4.470 -0.000 0.000 0.294 324 S C -1.140 173.780 174.600 0.534 0.000 1.094 324 S CA -0.799 57.581 58.200 0.301 0.000 0.931 324 S CB 2.582 65.865 63.200 0.139 0.000 1.093 324 S HN 0.710 nan 8.310 nan 0.000 0.488 325 E N 0.450 120.884 120.200 0.389 0.000 2.343 325 E HA 0.500 4.850 4.350 -0.000 0.000 0.278 325 E C -1.826 174.886 176.600 0.187 0.000 0.910 325 E CA -0.492 56.076 56.400 0.281 0.000 0.757 325 E CB 1.695 31.534 29.700 0.232 0.000 1.218 325 E HN 0.862 nan 8.360 nan 0.000 0.435 326 D N 1.570 122.052 120.400 0.138 0.000 3.703 326 D HA 0.103 4.743 4.640 -0.000 0.000 0.315 326 D C 0.518 176.868 176.300 0.084 0.000 1.464 326 D CA 0.020 54.086 54.000 0.110 0.000 0.982 326 D CB -0.512 40.345 40.800 0.094 0.000 1.391 326 D HN 0.400 nan 8.370 nan 0.000 0.625 327 D N 0.900 121.341 120.400 0.069 0.000 2.087 327 D HA -0.122 4.518 4.640 -0.000 0.000 0.192 327 D C 2.042 178.370 176.300 0.047 0.000 0.993 327 D CA 2.454 56.486 54.000 0.052 0.000 0.828 327 D CB -1.079 39.747 40.800 0.043 0.000 0.968 327 D HN 0.463 nan 8.370 nan 0.000 0.448 328 A N 0.213 123.063 122.820 0.050 0.000 1.883 328 A HA 0.352 4.672 4.320 -0.000 0.000 0.217 328 A C 1.561 179.175 177.584 0.050 0.000 1.186 328 A CA 2.138 54.203 52.037 0.046 0.000 0.624 328 A CB -0.863 18.166 19.000 0.048 0.000 0.822 328 A HN 0.738 nan 8.150 nan 0.000 0.444 329 G N -2.321 106.517 108.800 0.064 0.000 2.356 329 G HA2 0.349 4.308 3.960 -0.000 0.000 0.266 329 G HA3 0.349 4.308 3.960 -0.000 0.000 0.266 329 G C -1.153 173.808 174.900 0.102 0.000 1.312 329 G CA -0.686 44.450 45.100 0.061 0.000 0.922 329 G HN 0.397 nan 8.290 nan 0.000 0.480 330 R N -0.203 120.360 120.500 0.105 0.000 2.312 330 R HA 0.700 5.040 4.340 -0.000 0.000 0.311 330 R C -0.499 175.995 176.300 0.324 0.000 1.004 330 R CA -0.408 55.825 56.100 0.221 0.000 0.902 330 R CB 1.185 31.472 30.300 -0.021 0.000 1.073 330 R HN 0.403 nan 8.270 nan 0.000 0.457 331 L N 1.296 122.769 121.223 0.416 0.000 2.354 331 L HA 0.749 5.089 4.340 -0.000 0.000 0.264 331 L C -0.503 176.510 176.870 0.239 0.000 1.008 331 L CA -1.141 53.864 54.840 0.276 0.000 0.819 331 L CB 2.209 44.351 42.059 0.139 0.000 1.339 331 L HN 0.630 nan 8.230 nan 0.000 0.420 332 A N 1.645 124.504 122.820 0.065 0.000 2.330 332 A HA 0.725 5.045 4.320 -0.000 0.000 0.313 332 A C -0.894 176.495 177.584 -0.324 0.000 1.124 332 A CA -0.479 51.421 52.037 -0.229 0.000 0.774 332 A CB 1.468 20.282 19.000 -0.311 0.000 1.198 332 A HN 0.361 nan 8.150 nan 0.000 0.465 333 V N 4.871 124.571 119.914 -0.357 0.000 2.318 333 V HA 0.240 4.360 4.120 -0.000 0.000 0.271 333 V C -0.359 175.514 176.094 -0.367 0.000 1.030 333 V CA -0.376 61.748 62.300 -0.294 0.000 0.844 333 V CB 0.710 32.405 31.823 -0.213 0.000 1.015 333 V HN 0.671 nan 8.190 nan 0.000 0.460 334 I N 3.909 124.262 120.570 -0.361 0.000 2.297 334 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 334 I C 0.611 176.630 176.117 -0.163 0.000 1.033 334 I CA 0.342 61.432 61.300 -0.350 0.000 1.253 334 I CB 1.169 38.881 38.000 -0.480 0.000 1.396 334 I HN 0.518 nan 8.210 nan 0.000 0.476 335 S N 6.845 122.455 115.700 -0.150 0.000 2.422 335 S HA 0.559 5.029 4.470 -0.000 0.000 0.298 335 S C -0.189 174.389 174.600 -0.037 0.000 1.118 335 S CA -0.561 57.585 58.200 -0.089 0.000 1.083 335 S CB 0.272 63.405 63.200 -0.111 0.000 0.971 335 S HN 0.424 nan 8.310 nan 0.000 0.478 336 V N 3.272 123.201 119.914 0.025 0.000 2.769 336 V HA 0.967 5.087 4.120 -0.000 0.000 0.312 336 V C -0.208 175.920 176.094 0.057 0.000 1.058 336 V CA -0.711 61.622 62.300 0.055 0.000 0.952 336 V CB 1.509 33.396 31.823 0.107 0.000 1.019 336 V HN 0.581 nan 8.190 nan 0.000 0.445 337 V N 2.656 122.600 119.914 0.049 0.000 3.087 337 V HA 0.581 4.701 4.120 -0.000 0.000 0.306 337 V C -0.141 175.980 176.094 0.045 0.000 1.187 337 V CA -0.985 61.341 62.300 0.043 0.000 0.999 337 V CB 2.507 34.336 31.823 0.011 0.000 1.049 337 V HN 1.060 nan 8.190 nan 0.000 0.431 338 R N 5.092 125.621 120.500 0.048 0.000 2.522 338 R HA 0.181 4.521 4.340 -0.000 0.000 0.284 338 R C -1.788 174.522 176.300 0.016 0.000 1.032 338 R CA -0.721 55.400 56.100 0.035 0.000 1.049 338 R CB 0.474 30.794 30.300 0.034 0.000 0.956 338 R HN 0.557 nan 8.270 nan 0.000 0.422 339 P HA -0.151 nan 4.420 nan 0.000 0.216 339 P C 0.417 177.717 177.300 0.000 0.000 1.153 339 P CA 0.916 64.021 63.100 0.009 0.000 0.848 339 P CB 0.230 31.938 31.700 0.013 0.000 0.787 340 D N -0.481 119.919 120.400 -0.000 0.000 2.190 340 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 340 D C 1.106 177.392 176.300 -0.023 0.000 0.992 340 D CA 1.047 55.043 54.000 -0.007 0.000 0.854 340 D CB -0.197 40.601 40.800 -0.003 0.000 0.936 340 D HN 0.132 nan 8.370 nan 0.000 0.462 343 D N 0.000 120.398 120.400 -0.004 0.000 6.856 343 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 343 D CA 0.000 54.006 54.000 0.009 0.000 0.868 343 D CB 0.000 40.807 40.800 0.011 0.000 0.688 343 D HN 0.000 nan 8.370 nan 0.000 0.683