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 3i0v_1_A DATA FIRST_RESID 7 DATA SEQUENCE TVIKNXXXTI SISQLNKNVW VHTELXXXXX XXVPSNGLVL NTSKGLVLVD DATA SEQUENCE SSWDDKLTKE LIEMVEKKFQ KRVTDVIITH AHADRIGGIK TLKERGIKAH DATA SEQUENCE STALTAELAK KNGYEEPLGD LQTVTNLKFG NMKVETFYPG KGHTEDNIVV DATA SEQUENCE WLPQYNILVG GCLVKSTSAK DLGNVADAYV NEWSTSIENV LKRYRNINAV DATA SEQUENCE VPGHGEVGDK GLLLHTLDLL K 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 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.729 174.700 0.049 0.000 1.109 7 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 7 T CB 0.000 68.895 68.868 0.046 0.000 0.612 8 V N 4.359 124.341 119.914 0.114 0.000 2.483 8 V HA 0.622 4.743 4.120 0.002 0.000 0.297 8 V C -0.525 175.664 176.094 0.158 0.000 1.027 8 V CA -0.695 61.698 62.300 0.155 0.000 0.855 8 V CB 1.612 33.488 31.823 0.088 0.000 0.995 8 V HN 0.800 nan 8.190 nan 0.000 0.424 9 I N 4.466 125.151 120.570 0.192 0.000 2.436 9 I HA 0.631 4.802 4.170 0.002 0.000 0.289 9 I C 0.273 176.432 176.117 0.071 0.000 1.010 9 I CA -0.505 60.858 61.300 0.105 0.000 1.098 9 I CB 1.783 39.819 38.000 0.060 0.000 1.266 9 I HN 0.680 nan 8.210 nan 0.000 0.434 10 K N 4.261 124.688 120.400 0.044 0.000 2.123 10 K HA 0.435 4.756 4.320 0.002 0.000 0.248 10 K C 0.094 176.701 176.600 0.013 0.000 0.969 10 K CA -0.731 55.578 56.287 0.037 0.000 0.882 10 K CB 0.759 33.282 32.500 0.038 0.000 1.080 10 K HN 0.620 nan 8.250 nan 0.000 0.441 16 I N 1.142 121.754 120.570 0.070 0.000 2.710 16 I HA 0.571 4.742 4.170 0.002 0.000 0.290 16 I C -0.662 175.505 176.117 0.084 0.000 1.318 16 I CA -0.944 60.409 61.300 0.089 0.000 1.045 16 I CB 2.134 40.174 38.000 0.067 0.000 1.307 16 I HN 0.585 nan 8.210 nan 0.000 0.424 17 S N 6.541 122.310 115.700 0.116 0.000 2.538 17 S HA 0.794 5.265 4.470 0.002 0.000 0.288 17 S C -0.868 173.832 174.600 0.167 0.000 1.108 17 S CA -0.605 57.666 58.200 0.120 0.000 0.971 17 S CB 1.454 64.721 63.200 0.112 0.000 1.041 17 S HN 0.543 nan 8.310 nan 0.000 0.483 18 I N 1.143 121.828 120.570 0.191 0.000 2.509 18 I HA 0.780 4.951 4.170 0.002 0.000 0.293 18 I C -0.815 175.563 176.117 0.435 0.000 1.020 18 I CA -0.506 60.981 61.300 0.311 0.000 1.088 18 I CB 2.232 40.390 38.000 0.264 0.000 1.267 18 I HN 0.398 nan 8.210 nan 0.000 0.430 19 S N 4.718 120.673 115.700 0.425 0.000 2.561 19 S HA 0.315 4.786 4.470 0.002 0.000 0.303 19 S C -0.656 173.940 174.600 -0.007 0.000 1.110 19 S CA -0.538 57.790 58.200 0.214 0.000 1.034 19 S CB 1.708 64.960 63.200 0.088 0.000 1.010 19 S HN 0.755 nan 8.310 nan 0.000 0.482 20 Q N 3.166 122.634 119.800 -0.554 0.000 2.293 20 Q HA 0.316 4.657 4.340 0.002 0.000 0.263 20 Q C 0.315 175.965 176.000 -0.583 0.000 1.002 20 Q CA -0.141 54.941 55.803 -1.202 0.000 0.910 20 Q CB 0.415 28.147 28.738 -1.677 0.000 1.185 20 Q HN 0.732 nan 8.270 nan 0.000 0.401 21 L N 3.112 124.045 121.223 -0.483 0.000 2.168 21 L HA 0.056 4.397 4.340 0.002 0.000 0.203 21 L C 0.446 177.116 176.870 -0.333 0.000 1.078 21 L CA 0.691 55.339 54.840 -0.321 0.000 0.780 21 L CB -0.137 41.771 42.059 -0.252 0.000 0.939 21 L HN 0.736 nan 8.230 nan 0.000 0.451 22 N N -3.544 114.908 118.700 -0.413 0.000 3.439 22 N HA 0.194 4.935 4.740 0.002 0.000 0.313 22 N C 0.485 175.815 175.510 -0.300 0.000 1.598 22 N CA 0.032 52.886 53.050 -0.325 0.000 0.830 22 N CB 0.371 38.670 38.487 -0.313 0.000 1.849 22 N HN -0.273 nan 8.380 nan 0.000 0.598 23 K N -0.299 120.010 120.400 -0.153 0.000 2.127 23 K HA -0.138 4.183 4.320 0.002 0.000 0.208 23 K C 1.079 177.690 176.600 0.018 0.000 1.047 23 K CA 2.389 58.654 56.287 -0.036 0.000 0.927 23 K CB -1.441 31.074 32.500 0.026 0.000 0.716 23 K HN 0.718 nan 8.250 nan 0.000 0.450 24 N N -1.581 117.076 118.700 -0.072 0.000 2.159 24 N HA 0.222 4.963 4.740 0.002 0.000 0.217 24 N C -1.210 174.266 175.510 -0.057 0.000 1.223 24 N CA -0.133 52.907 53.050 -0.018 0.000 0.896 24 N CB 1.739 40.236 38.487 0.016 0.000 1.064 24 N HN 0.143 nan 8.380 nan 0.000 0.518 25 V N 1.075 120.882 119.914 -0.178 0.000 2.531 25 V HA 0.476 4.597 4.120 0.002 0.000 0.301 25 V C -1.308 174.718 176.094 -0.113 0.000 1.034 25 V CA -0.674 61.529 62.300 -0.162 0.000 0.865 25 V CB 1.098 32.678 31.823 -0.403 0.000 0.995 25 V HN 0.137 nan 8.190 nan 0.000 0.424 26 W N 2.581 123.809 121.300 -0.120 0.000 2.844 26 W HA 0.718 5.385 4.660 0.012 0.000 0.340 26 W C -0.601 175.908 176.519 -0.017 0.000 1.093 26 W CA -0.877 56.449 57.345 -0.031 0.000 1.212 26 W CB 1.796 31.294 29.460 0.063 0.000 1.422 26 W HN 0.279 nan 8.180 nan 0.000 0.515 27 V N 2.989 123.027 119.914 0.207 0.000 2.406 27 V HA 0.182 4.303 4.120 0.002 0.000 0.272 27 V C -0.010 176.203 176.094 0.198 0.000 1.043 27 V CA -0.705 61.663 62.300 0.113 0.000 0.915 27 V CB -0.014 31.832 31.823 0.038 0.000 0.988 27 V HN 0.576 nan 8.190 nan 0.000 0.466 28 H N 1.676 120.816 119.070 0.118 0.000 2.473 28 H HA 0.765 5.325 4.556 0.007 0.000 0.327 28 H C -0.516 174.866 175.328 0.090 0.000 1.105 28 H CA -0.578 55.532 56.048 0.104 0.000 1.280 28 H CB 1.313 31.120 29.762 0.074 0.000 1.450 28 H HN 0.497 nan 8.280 nan 0.000 0.492 29 T N 3.808 118.493 114.554 0.219 0.000 2.879 29 T HA 0.350 4.702 4.350 0.002 0.000 0.290 29 T C -0.874 173.963 174.700 0.228 0.000 0.993 29 T CA -0.877 61.329 62.100 0.177 0.000 0.975 29 T CB 1.285 70.232 68.868 0.132 0.000 0.981 29 T HN 0.706 nan 8.240 nan 0.000 0.439 30 E N 1.404 121.775 120.200 0.285 0.000 2.238 30 E HA 0.748 5.099 4.350 0.002 0.000 0.267 30 E C 0.275 177.098 176.600 0.372 0.000 0.887 30 E CA -0.691 55.895 56.400 0.311 0.000 0.769 30 E CB 1.181 31.104 29.700 0.371 0.000 1.187 30 E HN 0.613 nan 8.360 nan 0.000 0.416 40 P HA 0.524 nan 4.420 nan 0.000 0.284 40 P C -0.695 176.852 177.300 0.410 0.000 1.253 40 P CA 0.706 63.971 63.100 0.274 0.000 0.800 40 P CB 1.589 33.395 31.700 0.177 0.000 0.961 41 S N 1.918 117.897 115.700 0.465 0.000 2.599 41 S HA 0.596 5.067 4.470 0.002 0.000 0.287 41 S C -0.564 174.108 174.600 0.121 0.000 1.105 41 S CA -0.859 57.549 58.200 0.347 0.000 0.899 41 S CB 1.350 64.611 63.200 0.101 0.000 1.100 41 S HN 0.344 nan 8.310 nan 0.000 0.482 42 N N -0.077 118.614 118.700 -0.015 0.000 2.384 42 N HA 0.831 5.572 4.740 0.002 0.000 0.301 42 N C -0.077 175.228 175.510 -0.342 0.000 1.133 42 N CA -0.440 52.518 53.050 -0.154 0.000 0.853 42 N CB 1.941 40.368 38.487 -0.100 0.000 1.241 42 N HN 1.007 nan 8.380 nan 0.000 0.502 43 G N -0.436 107.929 108.800 -0.725 0.000 2.782 43 G HA2 0.639 4.600 3.960 0.002 0.000 0.304 43 G HA3 0.639 4.600 3.960 0.002 0.000 0.304 43 G C -1.540 173.050 174.900 -0.516 0.000 1.315 43 G CA -0.540 44.166 45.100 -0.657 0.000 0.791 43 G HN 0.320 nan 8.290 nan 0.000 0.519 44 L N -0.158 120.983 121.223 -0.137 0.000 2.333 44 L HA 0.695 5.036 4.340 0.002 0.000 0.269 44 L C -0.578 176.418 176.870 0.211 0.000 1.010 44 L CA -1.187 53.684 54.840 0.051 0.000 0.818 44 L CB 2.231 44.294 42.059 0.007 0.000 1.306 44 L HN 0.205 nan 8.230 nan 0.000 0.430 45 V N 3.431 123.452 119.914 0.178 0.000 2.384 45 V HA 0.404 4.525 4.120 0.002 0.000 0.287 45 V C -0.131 175.938 176.094 -0.041 0.000 1.020 45 V CA -0.440 61.888 62.300 0.045 0.000 0.850 45 V CB 1.700 33.526 31.823 0.007 0.000 0.987 45 V HN 0.466 nan 8.190 nan 0.000 0.436 46 L N 4.288 125.439 121.223 -0.119 0.000 2.276 46 L HA 0.503 4.844 4.340 0.002 0.000 0.286 46 L C 0.079 176.823 176.870 -0.210 0.000 1.024 46 L CA -0.436 54.328 54.840 -0.127 0.000 0.826 46 L CB 1.248 43.245 42.059 -0.103 0.000 1.211 46 L HN 0.532 nan 8.230 nan 0.000 0.422 47 N N 2.797 121.352 118.700 -0.242 0.000 2.439 47 N HA 0.149 4.890 4.740 0.002 0.000 0.243 47 N C -0.281 175.163 175.510 -0.111 0.000 1.088 47 N CA -0.071 52.797 53.050 -0.304 0.000 0.940 47 N CB 0.797 39.035 38.487 -0.415 0.000 1.180 47 N HN 0.707 nan 8.380 nan 0.000 0.505 48 T N -0.586 113.922 114.554 -0.077 0.000 2.949 48 T HA 0.308 4.659 4.350 0.002 0.000 0.287 48 T C 1.335 176.044 174.700 0.015 0.000 1.034 48 T CA -0.353 61.748 62.100 0.002 0.000 1.018 48 T CB 0.831 69.729 68.868 0.050 0.000 1.135 48 T HN 0.282 nan 8.240 nan 0.000 0.532 49 S N 0.045 115.769 115.700 0.040 0.000 2.515 49 S HA 0.045 4.516 4.470 0.002 0.000 0.231 49 S C 1.218 175.842 174.600 0.041 0.000 0.987 49 S CA 0.108 58.331 58.200 0.039 0.000 0.936 49 S CB -0.325 62.899 63.200 0.040 0.000 0.766 49 S HN 0.624 nan 8.310 nan 0.000 0.528 50 K N 1.217 121.649 120.400 0.054 0.000 2.358 50 K HA 0.461 4.782 4.320 0.002 0.000 0.200 50 K C 0.875 177.502 176.600 0.045 0.000 1.030 50 K CA 0.526 56.849 56.287 0.060 0.000 1.097 50 K CB 0.550 33.106 32.500 0.093 0.000 0.862 50 K HN 0.532 nan 8.250 nan 0.000 0.534 51 G N 0.460 109.271 108.800 0.018 0.000 2.361 51 G HA2 -0.003 3.958 3.960 0.002 0.000 0.331 51 G HA3 -0.003 3.958 3.960 0.002 0.000 0.331 51 G C -1.587 173.274 174.900 -0.065 0.000 1.324 51 G CA -1.129 43.963 45.100 -0.012 0.000 0.984 51 G HN -0.004 nan 8.290 nan 0.000 0.586 52 L N -0.253 120.915 121.223 -0.092 0.000 2.350 52 L HA 0.685 5.026 4.340 0.002 0.000 0.275 52 L C 0.202 176.962 176.870 -0.184 0.000 1.099 52 L CA -1.017 53.731 54.840 -0.154 0.000 0.808 52 L CB 1.465 43.438 42.059 -0.142 0.000 1.149 52 L HN 0.387 nan 8.230 nan 0.000 0.442 53 V N 4.162 123.932 119.914 -0.240 0.000 2.588 53 V HA 0.443 4.564 4.120 0.002 0.000 0.304 53 V C -0.081 175.896 176.094 -0.194 0.000 1.042 53 V CA -0.495 61.611 62.300 -0.322 0.000 0.877 53 V CB 2.060 33.486 31.823 -0.661 0.000 0.996 53 V HN 0.503 nan 8.190 nan 0.000 0.425 54 L N 4.530 125.675 121.223 -0.130 0.000 2.309 54 L HA 0.622 4.963 4.340 0.002 0.000 0.282 54 L C -0.521 176.347 176.870 -0.003 0.000 1.036 54 L CA -0.919 53.900 54.840 -0.036 0.000 0.806 54 L CB 1.989 44.029 42.059 -0.032 0.000 1.220 54 L HN 0.340 nan 8.230 nan 0.000 0.429 55 V N 2.499 122.442 119.914 0.050 0.000 2.318 55 V HA 0.248 4.369 4.120 0.002 0.000 0.271 55 V C -0.569 175.570 176.094 0.076 0.000 1.030 55 V CA -0.477 61.848 62.300 0.042 0.000 0.844 55 V CB 0.508 32.344 31.823 0.021 0.000 1.015 55 V HN 0.807 nan 8.190 nan 0.000 0.460 56 D N 2.742 123.174 120.400 0.053 0.000 10.830 56 D HA -0.140 4.501 4.640 0.002 0.000 0.342 56 D C 0.491 176.871 176.300 0.134 0.000 3.116 56 D CA 1.100 55.125 54.000 0.043 0.000 2.688 56 D CB 0.095 40.877 40.800 -0.030 0.000 1.183 56 D HN 0.743 nan 8.370 nan 0.000 0.934 57 S N 0.552 116.266 115.700 0.024 0.000 2.389 57 S HA 0.674 5.145 4.470 0.002 0.000 0.230 57 S C 0.589 175.196 174.600 0.011 0.000 1.197 57 S CA 0.090 58.280 58.200 -0.016 0.000 1.092 57 S CB 1.489 64.656 63.200 -0.054 0.000 1.050 57 S HN 0.568 nan 8.310 nan 0.000 0.466 58 S N -1.658 114.027 115.700 -0.026 0.000 2.837 58 S HA 0.437 4.908 4.470 0.002 0.000 0.314 58 S C 0.219 174.798 174.600 -0.036 0.000 1.098 58 S CA -0.756 57.436 58.200 -0.013 0.000 0.903 58 S CB -0.118 63.145 63.200 0.103 0.000 1.310 58 S HN 0.671 nan 8.310 nan 0.000 0.581 59 W N 1.816 123.135 121.300 0.030 0.000 2.342 59 W HA 0.022 4.683 4.660 0.002 0.000 0.297 59 W C 0.681 177.201 176.519 0.001 0.000 1.213 59 W CA 1.255 58.610 57.345 0.017 0.000 1.251 59 W CB -0.122 29.357 29.460 0.032 0.000 1.136 59 W HN 0.729 nan 8.180 nan 0.000 0.526 60 D N -3.758 116.780 120.400 0.231 0.000 2.677 60 D HA 0.028 4.669 4.640 0.002 0.000 0.298 60 D C 0.367 176.727 176.300 0.099 0.000 1.250 60 D CA -0.556 53.534 54.000 0.151 0.000 0.888 60 D CB 0.151 41.039 40.800 0.147 0.000 1.397 60 D HN -0.299 nan 8.370 nan 0.000 0.461 61 D N -0.525 119.922 120.400 0.077 0.000 2.117 61 D HA -0.134 4.507 4.640 0.002 0.000 0.197 61 D C 2.020 178.346 176.300 0.042 0.000 0.987 61 D CA 2.558 56.588 54.000 0.050 0.000 0.829 61 D CB -0.137 40.689 40.800 0.044 0.000 0.961 61 D HN 0.594 nan 8.370 nan 0.000 0.460 62 K N 1.269 121.698 120.400 0.048 0.000 2.009 62 K HA -0.128 4.193 4.320 0.002 0.000 0.210 62 K C 2.372 178.997 176.600 0.042 0.000 1.049 62 K CA 1.168 57.478 56.287 0.038 0.000 0.929 62 K CB -1.298 31.222 32.500 0.034 0.000 0.714 62 K HN 0.157 nan 8.250 nan 0.000 0.440 63 L N 0.818 122.083 121.223 0.070 0.000 2.141 63 L HA -0.116 4.225 4.340 0.002 0.000 0.209 63 L C 2.915 179.813 176.870 0.046 0.000 1.094 63 L CA 1.590 56.479 54.840 0.082 0.000 0.763 63 L CB -0.424 41.734 42.059 0.165 0.000 0.908 63 L HN 0.424 nan 8.230 nan 0.000 0.437 64 T N -0.380 114.196 114.554 0.038 0.000 2.708 64 T HA -0.190 4.161 4.350 0.002 0.000 0.266 64 T C 1.917 176.604 174.700 -0.021 0.000 1.037 64 T CA 1.276 63.373 62.100 -0.006 0.000 1.146 64 T CB -0.061 68.804 68.868 -0.005 0.000 0.865 64 T HN 0.276 nan 8.240 nan 0.000 0.435 65 K N 0.905 121.302 120.400 -0.006 0.000 2.026 65 K HA -0.094 4.227 4.320 0.002 0.000 0.208 65 K C 2.458 179.047 176.600 -0.019 0.000 1.048 65 K CA 1.307 57.586 56.287 -0.013 0.000 0.929 65 K CB -0.118 32.380 32.500 -0.004 0.000 0.713 65 K HN 0.456 nan 8.250 nan 0.000 0.439 66 E N 0.797 120.991 120.200 -0.010 0.000 2.077 66 E HA -0.206 4.145 4.350 0.002 0.000 0.193 66 E C 2.033 178.615 176.600 -0.031 0.000 0.989 66 E CA 0.817 57.208 56.400 -0.014 0.000 0.800 66 E CB -0.104 29.597 29.700 0.002 0.000 0.746 66 E HN 0.107 nan 8.360 nan 0.000 0.452 67 L N 1.352 122.549 121.223 -0.043 0.000 1.989 67 L HA -0.202 4.139 4.340 0.002 0.000 0.211 67 L C 2.112 178.925 176.870 -0.094 0.000 1.071 67 L CA 1.650 56.436 54.840 -0.090 0.000 0.749 67 L CB -0.395 41.568 42.059 -0.161 0.000 0.890 67 L HN 0.101 nan 8.230 nan 0.000 0.431 68 I N -0.460 120.061 120.570 -0.082 0.000 2.127 68 I HA -0.332 3.839 4.170 0.002 0.000 0.241 68 I C 2.454 178.541 176.117 -0.049 0.000 1.075 68 I CA 1.802 63.062 61.300 -0.067 0.000 1.334 68 I CB -0.428 37.539 38.000 -0.054 0.000 1.040 68 I HN 0.381 nan 8.210 nan 0.000 0.405 69 E N 0.305 120.478 120.200 -0.044 0.000 2.110 69 E HA -0.280 4.071 4.350 0.002 0.000 0.193 69 E C 2.187 178.755 176.600 -0.054 0.000 0.988 69 E CA 1.440 57.815 56.400 -0.041 0.000 0.804 69 E CB -0.165 29.515 29.700 -0.033 0.000 0.745 69 E HN 0.483 nan 8.360 nan 0.000 0.458 70 M N 1.065 120.628 119.600 -0.062 0.000 2.099 70 M HA -0.160 4.321 4.480 0.002 0.000 0.262 70 M C 2.418 178.646 176.300 -0.119 0.000 1.067 70 M CA 1.635 56.883 55.300 -0.087 0.000 1.124 70 M CB -0.017 32.537 32.600 -0.077 0.000 1.353 70 M HN 0.154 nan 8.290 nan 0.000 0.410 71 V N -1.860 118.011 119.914 -0.072 0.000 2.453 71 V HA -0.160 3.961 4.120 0.002 0.000 0.247 71 V C 1.733 177.857 176.094 0.051 0.000 1.048 71 V CA 1.933 64.243 62.300 0.016 0.000 1.049 71 V CB -1.299 30.583 31.823 0.097 0.000 0.672 71 V HN 0.529 nan 8.190 nan 0.000 0.457 72 E N 0.672 120.873 120.200 0.002 0.000 2.106 72 E HA -0.210 4.141 4.350 0.002 0.000 0.192 72 E C 2.239 178.822 176.600 -0.028 0.000 0.984 72 E CA 1.506 57.910 56.400 0.006 0.000 0.806 72 E CB -0.150 29.544 29.700 -0.011 0.000 0.750 72 E HN 0.705 nan 8.360 nan 0.000 0.458 73 K N 1.487 121.844 120.400 -0.071 0.000 2.031 73 K HA -0.154 4.167 4.320 0.002 0.000 0.205 73 K C 2.193 178.700 176.600 -0.155 0.000 1.049 73 K CA 1.081 57.313 56.287 -0.092 0.000 0.939 73 K CB 0.079 32.525 32.500 -0.089 0.000 0.717 73 K HN -0.127 nan 8.250 nan 0.000 0.438 74 K N -0.255 119.981 120.400 -0.273 0.000 2.002 74 K HA -0.124 4.197 4.320 0.002 0.000 0.209 74 K C 1.681 177.968 176.600 -0.522 0.000 1.048 74 K CA 1.559 57.548 56.287 -0.498 0.000 0.930 74 K CB -0.085 31.898 32.500 -0.861 0.000 0.714 74 K HN 0.090 nan 8.250 nan 0.000 0.438 75 F N 1.108 120.968 119.950 -0.150 0.000 2.743 75 F HA 0.129 4.650 4.527 -0.010 0.000 0.297 75 F C 0.449 176.207 175.800 -0.070 0.000 1.131 75 F CA 0.191 58.119 58.000 -0.120 0.000 1.426 75 F CB 0.189 39.098 39.000 -0.152 0.000 1.116 75 F HN 0.079 nan 8.300 nan 0.000 0.583 76 Q N 1.097 120.931 119.800 0.056 0.000 2.478 76 Q HA -0.227 4.114 4.340 0.002 0.000 0.286 76 Q C -0.325 175.704 176.000 0.047 0.000 1.299 76 Q CA 0.957 56.779 55.803 0.031 0.000 0.826 76 Q CB -1.710 27.039 28.738 0.018 0.000 1.199 76 Q HN 0.682 nan 8.270 nan 0.000 0.451 77 K N -1.678 118.756 120.400 0.057 0.000 2.548 77 K HA 0.724 5.045 4.320 0.002 0.000 0.282 77 K C -0.474 176.139 176.600 0.021 0.000 1.006 77 K CA -1.235 55.073 56.287 0.036 0.000 0.892 77 K CB 1.457 33.977 32.500 0.033 0.000 1.499 77 K HN -0.188 nan 8.250 nan 0.000 0.433 78 R N 0.595 121.099 120.500 0.007 0.000 2.500 78 R HA 0.332 4.673 4.340 0.002 0.000 0.275 78 R C -0.295 175.993 176.300 -0.020 0.000 1.051 78 R CA -1.024 55.073 56.100 -0.004 0.000 1.088 78 R CB 0.711 31.010 30.300 -0.002 0.000 1.063 78 R HN 0.452 nan 8.270 nan 0.000 0.511 79 V N 2.419 122.316 119.914 -0.030 0.000 2.470 79 V HA 0.038 4.159 4.120 0.002 0.000 0.276 79 V C 1.522 177.592 176.094 -0.040 0.000 1.040 79 V CA 0.472 62.742 62.300 -0.051 0.000 1.008 79 V CB 0.834 32.622 31.823 -0.058 0.000 0.990 79 V HN 0.991 nan 8.190 nan 0.000 0.477 80 T N 0.391 114.918 114.554 -0.046 0.000 3.000 80 T HA 0.234 4.585 4.350 0.002 0.000 0.248 80 T C 0.160 174.860 174.700 -0.001 0.000 1.034 80 T CA 0.020 62.114 62.100 -0.011 0.000 1.060 80 T CB 0.279 69.160 68.868 0.022 0.000 0.983 80 T HN 0.605 nan 8.240 nan 0.000 0.482 81 D N -0.232 120.141 120.400 -0.045 0.000 2.753 81 D HA 0.659 5.300 4.640 0.002 0.000 0.224 81 D C -1.649 174.626 176.300 -0.041 0.000 1.213 81 D CA -0.526 53.477 54.000 0.006 0.000 0.833 81 D CB 2.848 43.668 40.800 0.033 0.000 1.607 81 D HN 0.078 nan 8.370 nan 0.000 0.463 82 V N 1.709 121.649 119.914 0.043 0.000 2.789 82 V HA 0.493 4.614 4.120 0.002 0.000 0.311 82 V C -0.565 175.610 176.094 0.134 0.000 1.073 82 V CA -0.741 61.579 62.300 0.033 0.000 0.921 82 V CB 1.923 33.741 31.823 -0.009 0.000 1.009 82 V HN 0.488 nan 8.190 nan 0.000 0.426 83 I N 4.865 125.493 120.570 0.097 0.000 2.339 83 I HA 0.453 4.624 4.170 0.002 0.000 0.290 83 I C -0.476 175.679 176.117 0.063 0.000 0.994 83 I CA -0.297 61.078 61.300 0.125 0.000 1.191 83 I CB 1.421 39.486 38.000 0.109 0.000 1.343 83 I HN 0.418 nan 8.210 nan 0.000 0.458 84 I N 5.811 126.412 120.570 0.052 0.000 2.312 84 I HA 0.089 4.260 4.170 0.002 0.000 0.291 84 I C 1.462 177.584 176.117 0.008 0.000 1.031 84 I CA -0.064 61.231 61.300 -0.008 0.000 1.293 84 I CB 1.558 39.536 38.000 -0.037 0.000 1.403 84 I HN 0.681 nan 8.210 nan 0.000 0.484 85 T N 1.907 116.458 114.554 -0.005 0.000 3.067 85 T HA 0.051 4.402 4.350 0.002 0.000 0.257 85 T C 0.474 175.275 174.700 0.168 0.000 1.105 85 T CA 0.569 62.715 62.100 0.076 0.000 1.104 85 T CB -0.137 68.786 68.868 0.092 0.000 0.925 85 T HN 0.737 nan 8.240 nan 0.000 0.498 86 H N -2.530 116.532 119.070 -0.013 0.000 2.950 86 H HA 0.623 5.182 4.556 0.004 0.000 0.307 86 H C 0.301 175.617 175.328 -0.020 0.000 1.403 86 H CA -0.395 55.650 56.048 -0.005 0.000 1.145 86 H CB 1.150 30.924 29.762 0.020 0.000 1.844 86 H HN -0.019 nan 8.280 nan 0.000 0.515 87 A N 0.372 123.234 122.820 0.069 0.000 2.132 87 A HA -0.016 4.305 4.320 0.002 0.000 0.213 87 A C 0.798 178.352 177.584 -0.050 0.000 1.154 87 A CA 0.536 52.555 52.037 -0.029 0.000 0.753 87 A CB -0.907 18.114 19.000 0.036 0.000 0.826 87 A HN 0.716 nan 8.150 nan 0.000 0.469 88 H N -0.683 118.382 119.070 -0.009 0.000 2.852 88 H HA 0.356 4.914 4.556 0.002 0.000 0.362 88 H C 1.519 176.750 175.328 -0.161 0.000 1.122 88 H CA 0.247 56.302 56.048 0.012 0.000 1.419 88 H CB 0.791 30.674 29.762 0.202 0.000 1.401 88 H HN 0.153 nan 8.280 nan 0.000 0.609 89 A N 3.360 125.810 122.820 -0.616 0.000 1.985 89 A HA -0.316 4.005 4.320 0.002 0.000 0.223 89 A C 2.087 179.514 177.584 -0.260 0.000 1.189 89 A CA 2.225 53.994 52.037 -0.447 0.000 0.658 89 A CB -0.818 18.023 19.000 -0.264 0.000 0.820 89 A HN 0.965 nan 8.150 nan 0.000 0.464 90 D N -1.523 118.770 120.400 -0.179 0.000 2.219 90 D HA -0.172 4.469 4.640 0.002 0.000 0.205 90 D C 1.667 177.724 176.300 -0.404 0.000 0.970 90 D CA 1.043 54.915 54.000 -0.214 0.000 0.851 90 D CB -0.307 40.348 40.800 -0.241 0.000 0.943 90 D HN 0.400 nan 8.370 nan 0.000 0.488 91 R N -0.438 119.820 120.500 -0.403 0.000 2.195 91 R HA 0.193 4.534 4.340 0.002 0.000 0.197 91 R C 2.041 178.153 176.300 -0.315 0.000 0.990 91 R CA -0.123 55.736 56.100 -0.402 0.000 1.048 91 R CB -0.534 29.430 30.300 -0.560 0.000 0.997 91 R HN 0.212 nan 8.270 nan 0.000 0.502 92 I N 0.874 121.220 120.570 -0.374 0.000 3.419 92 I HA 0.097 4.268 4.170 0.002 0.000 0.286 92 I C 1.727 177.642 176.117 -0.337 0.000 1.268 92 I CA 0.501 61.569 61.300 -0.386 0.000 1.414 92 I CB -0.171 37.477 38.000 -0.586 0.000 1.074 92 I HN 0.137 nan 8.210 nan 0.000 0.457 93 G N 0.084 108.724 108.800 -0.267 0.000 2.470 93 G HA2 -0.181 3.780 3.960 0.002 0.000 0.220 93 G HA3 -0.181 3.780 3.960 0.002 0.000 0.220 93 G C 1.536 176.449 174.900 0.021 0.000 1.121 93 G CA 0.519 45.570 45.100 -0.082 0.000 0.766 93 G HN 0.519 nan 8.290 nan 0.000 0.553 94 G N 0.234 109.024 108.800 -0.017 0.000 3.088 94 G HA2 0.163 4.124 3.960 0.002 0.000 0.212 94 G HA3 0.163 4.124 3.960 0.002 0.000 0.212 94 G C 1.345 176.246 174.900 0.002 0.000 1.173 94 G CA 0.121 45.224 45.100 0.005 0.000 0.779 94 G HN 0.330 nan 8.290 nan 0.000 0.540 95 I N 0.766 121.338 120.570 0.002 0.000 2.286 95 I HA -0.074 4.097 4.170 0.002 0.000 0.248 95 I C 2.529 178.660 176.117 0.023 0.000 1.115 95 I CA 1.467 62.770 61.300 0.005 0.000 1.392 95 I CB -0.053 37.954 38.000 0.012 0.000 1.065 95 I HN 0.185 nan 8.210 nan 0.000 0.418 96 K N -0.449 119.980 120.400 0.048 0.000 2.044 96 K HA -0.228 4.093 4.320 0.002 0.000 0.210 96 K C 1.980 178.589 176.600 0.015 0.000 1.049 96 K CA 2.294 58.602 56.287 0.034 0.000 0.927 96 K CB -0.362 32.163 32.500 0.041 0.000 0.713 96 K HN 0.369 nan 8.250 nan 0.000 0.443 97 T N 1.805 116.366 114.554 0.013 0.000 2.746 97 T HA -0.088 4.263 4.350 0.002 0.000 0.267 97 T C 1.767 176.463 174.700 -0.008 0.000 1.039 97 T CA 1.395 63.497 62.100 0.002 0.000 1.142 97 T CB -0.126 68.743 68.868 0.000 0.000 0.866 97 T HN 0.166 nan 8.240 nan 0.000 0.444 98 L N 0.540 121.755 121.223 -0.013 0.000 2.012 98 L HA -0.118 4.223 4.340 0.002 0.000 0.210 98 L C 2.798 179.655 176.870 -0.022 0.000 1.073 98 L CA 1.277 56.103 54.840 -0.024 0.000 0.748 98 L CB -0.583 41.456 42.059 -0.034 0.000 0.891 98 L HN 0.137 nan 8.230 nan 0.000 0.431 99 K N 0.617 121.007 120.400 -0.016 0.000 2.057 99 K HA -0.179 4.142 4.320 0.002 0.000 0.206 99 K C 1.900 178.494 176.600 -0.011 0.000 1.050 99 K CA 1.630 57.908 56.287 -0.015 0.000 0.935 99 K CB -0.239 32.257 32.500 -0.007 0.000 0.715 99 K HN 0.579 nan 8.250 nan 0.000 0.439 100 E N 0.695 120.891 120.200 -0.006 0.000 2.274 100 E HA -0.128 4.223 4.350 0.002 0.000 0.194 100 E C 1.502 178.098 176.600 -0.007 0.000 0.996 100 E CA 0.663 57.060 56.400 -0.005 0.000 0.840 100 E CB -0.073 29.626 29.700 -0.002 0.000 0.772 100 E HN 0.179 nan 8.360 nan 0.000 0.491 101 R N 0.153 120.647 120.500 -0.010 0.000 2.317 101 R HA 0.123 4.464 4.340 0.002 0.000 0.208 101 R C 0.826 177.119 176.300 -0.012 0.000 0.914 101 R CA 0.449 56.542 56.100 -0.011 0.000 1.060 101 R CB 0.479 30.770 30.300 -0.014 0.000 1.015 101 R HN 0.352 nan 8.270 nan 0.000 0.498 102 G N 1.951 110.743 108.800 -0.013 0.000 2.198 102 G HA2 -0.263 3.698 3.960 0.002 0.000 0.257 102 G HA3 -0.263 3.698 3.960 0.002 0.000 0.257 102 G C 0.025 174.914 174.900 -0.017 0.000 1.042 102 G CA -0.165 44.927 45.100 -0.013 0.000 0.791 102 G HN 0.250 nan 8.290 nan 0.000 0.502 103 I N 0.489 121.044 120.570 -0.026 0.000 2.315 103 I HA 0.245 4.416 4.170 0.002 0.000 0.291 103 I C 0.765 176.847 176.117 -0.058 0.000 1.006 103 I CA -0.563 60.717 61.300 -0.034 0.000 1.265 103 I CB 1.085 39.063 38.000 -0.036 0.000 1.387 103 I HN -0.023 nan 8.210 nan 0.000 0.475 104 K N 5.564 125.920 120.400 -0.073 0.000 2.383 104 K HA 0.413 4.734 4.320 0.002 0.000 0.286 104 K C -0.063 176.369 176.600 -0.279 0.000 1.051 104 K CA -0.237 55.939 56.287 -0.185 0.000 0.974 104 K CB 0.847 33.229 32.500 -0.197 0.000 0.968 104 K HN 0.697 nan 8.250 nan 0.000 0.475 105 A N 5.187 127.844 122.820 -0.271 0.000 2.412 105 A HA 0.203 4.524 4.320 0.002 0.000 0.334 105 A C -0.726 176.733 177.584 -0.208 0.000 1.419 105 A CA -0.787 51.146 52.037 -0.173 0.000 0.930 105 A CB 0.090 19.036 19.000 -0.089 0.000 1.149 105 A HN 0.670 nan 8.150 nan 0.000 0.515 106 H N 1.620 120.710 119.070 0.034 0.000 2.582 106 H HA 0.565 5.118 4.556 -0.004 0.000 0.345 106 H C 0.408 175.755 175.328 0.031 0.000 1.104 106 H CA 0.795 56.872 56.048 0.048 0.000 1.390 106 H CB 1.513 31.329 29.762 0.091 0.000 1.461 106 H HN 0.801 nan 8.280 nan 0.000 0.551 107 S N 0.807 116.592 115.700 0.141 0.000 2.615 107 S HA 0.272 4.743 4.470 0.002 0.000 0.269 107 S C -0.116 174.516 174.600 0.053 0.000 1.161 107 S CA -0.871 57.374 58.200 0.076 0.000 0.817 107 S CB 1.246 64.462 63.200 0.027 0.000 1.131 107 S HN 0.680 nan 8.310 nan 0.000 0.467 108 T N -0.994 113.568 114.554 0.013 0.000 2.766 108 T HA 0.626 4.977 4.350 0.002 0.000 0.295 108 T C 1.677 176.353 174.700 -0.040 0.000 1.024 108 T CA -0.173 61.909 62.100 -0.030 0.000 1.018 108 T CB 0.302 69.101 68.868 -0.115 0.000 1.002 108 T HN 1.426 nan 8.240 nan 0.000 0.532 109 A N 0.609 123.396 122.820 -0.054 0.000 1.902 109 A HA 0.018 4.339 4.320 0.002 0.000 0.217 109 A C 2.172 179.718 177.584 -0.063 0.000 1.181 109 A CA 1.551 53.560 52.037 -0.046 0.000 0.623 109 A CB -1.041 17.932 19.000 -0.045 0.000 0.818 109 A HN 0.835 nan 8.150 nan 0.000 0.443 110 L N -0.207 120.949 121.223 -0.111 0.000 2.017 110 L HA -0.122 4.219 4.340 0.002 0.000 0.208 110 L C 2.446 179.274 176.870 -0.070 0.000 1.073 110 L CA 2.848 57.618 54.840 -0.116 0.000 0.745 110 L CB -1.124 40.809 42.059 -0.210 0.000 0.894 110 L HN 0.361 nan 8.230 nan 0.000 0.432 111 T N -0.028 114.485 114.554 -0.068 0.000 2.720 111 T HA -0.188 4.163 4.350 0.002 0.000 0.268 111 T C 1.899 176.593 174.700 -0.010 0.000 1.037 111 T CA 1.421 63.507 62.100 -0.024 0.000 1.144 111 T CB -0.565 68.295 68.868 -0.013 0.000 0.864 111 T HN 0.552 nan 8.240 nan 0.000 0.444 112 A N 2.044 124.856 122.820 -0.013 0.000 1.902 112 A HA -0.161 4.160 4.320 0.002 0.000 0.217 112 A C 2.262 179.852 177.584 0.010 0.000 1.181 112 A CA 1.847 53.883 52.037 -0.000 0.000 0.623 112 A CB -0.523 18.476 19.000 -0.003 0.000 0.818 112 A HN 0.772 nan 8.150 nan 0.000 0.443 113 E N 0.037 120.238 120.200 0.000 0.000 2.158 113 E HA -0.083 4.268 4.350 0.002 0.000 0.191 113 E C 1.896 178.511 176.600 0.025 0.000 0.982 113 E CA 0.859 57.264 56.400 0.009 0.000 0.823 113 E CB -0.476 29.222 29.700 -0.003 0.000 0.766 113 E HN 0.565 nan 8.360 nan 0.000 0.468 114 L N 1.289 122.528 121.223 0.025 0.000 2.012 114 L HA -0.192 4.149 4.340 0.002 0.000 0.210 114 L C 2.900 179.820 176.870 0.085 0.000 1.073 114 L CA 1.354 56.225 54.840 0.052 0.000 0.748 114 L CB -0.675 41.415 42.059 0.051 0.000 0.891 114 L HN 0.255 nan 8.230 nan 0.000 0.431 115 A N 0.197 123.060 122.820 0.073 0.000 1.873 115 A HA -0.308 4.013 4.320 0.002 0.000 0.218 115 A C 2.409 180.094 177.584 0.168 0.000 1.193 115 A CA 2.330 54.441 52.037 0.123 0.000 0.629 115 A CB -0.606 18.433 19.000 0.064 0.000 0.826 115 A HN 0.354 nan 8.150 nan 0.000 0.447 116 K N -0.286 120.172 120.400 0.095 0.000 2.032 116 K HA -0.225 4.096 4.320 0.002 0.000 0.209 116 K C 2.250 178.886 176.600 0.060 0.000 1.048 116 K CA 1.897 58.225 56.287 0.068 0.000 0.927 116 K CB -0.222 32.301 32.500 0.039 0.000 0.712 116 K HN 0.448 nan 8.250 nan 0.000 0.441 117 K N 0.669 121.106 120.400 0.061 0.000 2.074 117 K HA -0.184 4.137 4.320 0.002 0.000 0.209 117 K C 1.020 177.656 176.600 0.059 0.000 1.048 117 K CA 2.121 58.439 56.287 0.052 0.000 0.926 117 K CB -0.124 32.408 32.500 0.053 0.000 0.713 117 K HN 0.259 nan 8.250 nan 0.000 0.444 118 N N -1.045 117.719 118.700 0.106 0.000 2.383 118 N HA 0.065 4.806 4.740 0.002 0.000 0.192 118 N C 0.338 175.845 175.510 -0.005 0.000 1.141 118 N CA 0.485 53.608 53.050 0.121 0.000 0.851 118 N CB 0.899 39.537 38.487 0.252 0.000 0.976 118 N HN 0.441 nan 8.380 nan 0.000 0.465 119 G N -0.491 108.289 108.800 -0.034 0.000 2.141 119 G HA2 -0.287 3.674 3.960 0.002 0.000 0.231 119 G HA3 -0.287 3.674 3.960 0.002 0.000 0.231 119 G C -0.400 174.337 174.900 -0.271 0.000 0.984 119 G CA -0.339 44.664 45.100 -0.161 0.000 0.660 119 G HN 0.301 nan 8.290 nan 0.000 0.525 120 Y N 0.764 121.063 120.300 -0.002 0.000 2.354 120 Y HA 0.548 5.098 4.550 0.001 0.000 0.322 120 Y C 1.162 177.057 175.900 -0.008 0.000 1.253 120 Y CA -0.645 57.451 58.100 -0.007 0.000 1.272 120 Y CB 0.681 39.134 38.460 -0.012 0.000 1.255 120 Y HN 0.223 nan 8.280 nan 0.000 0.500 121 E N 0.901 121.195 120.200 0.158 0.000 2.404 121 E HA 0.031 4.382 4.350 0.002 0.000 0.261 121 E C -0.888 175.759 176.600 0.078 0.000 1.074 121 E CA -0.135 56.316 56.400 0.085 0.000 0.917 121 E CB 0.429 30.162 29.700 0.056 0.000 0.965 121 E HN 0.490 nan 8.360 nan 0.000 0.433 122 E N 3.018 123.243 120.200 0.042 0.000 2.174 122 E HA 0.166 4.517 4.350 0.002 0.000 0.282 122 E C -2.062 174.541 176.600 0.005 0.000 0.992 122 E CA -2.066 54.350 56.400 0.027 0.000 0.803 122 E CB 0.979 30.690 29.700 0.018 0.000 1.090 122 E HN 0.296 nan 8.360 nan 0.000 0.396 123 P HA 0.007 nan 4.420 nan 0.000 0.282 123 P C 0.610 177.898 177.300 -0.020 0.000 1.286 123 P CA -0.111 62.974 63.100 -0.023 0.000 0.777 123 P CB 0.871 32.557 31.700 -0.023 0.000 1.184 124 L N -1.452 119.752 121.223 -0.032 0.000 2.291 124 L HA 0.050 4.391 4.340 0.002 0.000 0.214 124 L C 1.747 178.623 176.870 0.010 0.000 1.120 124 L CA 1.226 56.054 54.840 -0.019 0.000 0.799 124 L CB -1.231 40.804 42.059 -0.040 0.000 0.925 124 L HN 0.718 nan 8.230 nan 0.000 0.446 125 G N 0.845 109.656 108.800 0.018 0.000 2.225 125 G HA2 -0.304 3.657 3.960 0.002 0.000 0.267 125 G HA3 -0.304 3.657 3.960 0.002 0.000 0.267 125 G C 0.446 175.364 174.900 0.031 0.000 1.024 125 G CA 0.683 45.793 45.100 0.016 0.000 0.784 125 G HN 0.601 nan 8.290 nan 0.000 0.507 126 D N -0.746 119.694 120.400 0.066 0.000 2.367 126 D HA 0.080 4.721 4.640 0.002 0.000 0.207 126 D C 1.322 177.669 176.300 0.080 0.000 1.034 126 D CA -0.037 54.013 54.000 0.083 0.000 0.861 126 D CB -0.076 40.808 40.800 0.139 0.000 0.943 126 D HN 0.499 nan 8.370 nan 0.000 0.515 127 L N 1.366 122.637 121.223 0.080 0.000 2.331 127 L HA 0.216 4.557 4.340 0.002 0.000 0.278 127 L C 0.855 177.752 176.870 0.044 0.000 1.106 127 L CA -0.545 54.338 54.840 0.071 0.000 0.824 127 L CB 0.920 43.032 42.059 0.087 0.000 1.142 127 L HN -0.148 nan 8.230 nan 0.000 0.443 128 Q N 1.203 121.037 119.800 0.057 0.000 2.386 128 Q HA 0.301 4.642 4.340 0.002 0.000 0.172 128 Q C 1.197 177.251 176.000 0.089 0.000 1.009 128 Q CA -0.461 55.373 55.803 0.051 0.000 1.039 128 Q CB 0.220 28.989 28.738 0.051 0.000 1.544 128 Q HN 0.580 nan 8.270 nan 0.000 0.515 129 T N -0.129 114.493 114.554 0.114 0.000 2.746 129 T HA -0.001 4.350 4.350 0.002 0.000 0.267 129 T C 0.589 175.468 174.700 0.297 0.000 1.039 129 T CA 0.907 63.130 62.100 0.205 0.000 1.142 129 T CB 0.098 69.089 68.868 0.204 0.000 0.866 129 T HN 0.185 nan 8.240 nan 0.000 0.444 130 V N 1.771 121.821 119.914 0.227 0.000 2.443 130 V HA 0.430 4.551 4.120 0.002 0.000 0.293 130 V C -0.463 175.711 176.094 0.134 0.000 1.021 130 V CA -0.682 61.747 62.300 0.215 0.000 0.848 130 V CB 1.846 33.746 31.823 0.129 0.000 0.998 130 V HN 0.166 nan 8.190 nan 0.000 0.424 131 T N 4.464 119.098 114.554 0.134 0.000 2.841 131 T HA 0.447 4.798 4.350 0.002 0.000 0.283 131 T C -0.449 174.294 174.700 0.071 0.000 1.000 131 T CA -0.613 61.536 62.100 0.081 0.000 0.977 131 T CB 1.177 70.086 68.868 0.069 0.000 0.979 131 T HN 0.536 nan 8.240 nan 0.000 0.446 132 N N 3.441 122.159 118.700 0.030 0.000 2.446 132 N HA 0.444 5.185 4.740 0.002 0.000 0.265 132 N C -0.997 174.475 175.510 -0.064 0.000 0.975 132 N CA -0.338 52.718 53.050 0.010 0.000 0.928 132 N CB 1.538 40.035 38.487 0.017 0.000 1.160 132 N HN 0.463 nan 8.380 nan 0.000 0.495 133 L N 1.426 122.582 121.223 -0.112 0.000 2.331 133 L HA 0.529 4.870 4.340 0.002 0.000 0.275 133 L C 0.251 176.908 176.870 -0.356 0.000 1.022 133 L CA -0.695 53.956 54.840 -0.316 0.000 0.812 133 L CB 1.863 43.661 42.059 -0.434 0.000 1.257 133 L HN 0.217 nan 8.230 nan 0.000 0.435 134 K N 1.879 121.979 120.400 -0.499 0.000 2.397 134 K HA 0.564 4.885 4.320 0.002 0.000 0.253 134 K C -1.766 174.518 176.600 -0.527 0.000 0.932 134 K CA -0.445 55.624 56.287 -0.364 0.000 0.795 134 K CB 1.363 33.756 32.500 -0.179 0.000 1.159 134 K HN 0.276 nan 8.250 nan 0.000 0.424 135 F N 3.321 123.264 119.950 -0.012 0.000 2.430 135 F HA 0.343 4.872 4.527 0.003 0.000 0.362 135 F C 1.016 176.815 175.800 -0.001 0.000 1.103 135 F CA -0.065 57.932 58.000 -0.005 0.000 1.045 135 F CB 1.503 40.499 39.000 -0.006 0.000 1.276 135 F HN 0.907 nan 8.300 nan 0.000 0.444 136 G N 2.216 111.091 108.800 0.124 0.000 2.629 136 G HA2 -0.464 3.497 3.960 0.002 0.000 0.313 136 G HA3 -0.464 3.497 3.960 0.002 0.000 0.313 136 G C 1.024 175.953 174.900 0.050 0.000 1.217 136 G CA 0.695 45.841 45.100 0.076 0.000 0.994 136 G HN 0.924 nan 8.290 nan 0.000 0.549 137 N N -0.620 118.112 118.700 0.053 0.000 2.353 137 N HA 0.531 5.272 4.740 0.002 0.000 0.185 137 N C 1.181 176.714 175.510 0.038 0.000 1.098 137 N CA 1.595 54.664 53.050 0.032 0.000 0.872 137 N CB 0.140 38.643 38.487 0.027 0.000 0.970 137 N HN 0.977 nan 8.380 nan 0.000 0.467 138 M N 1.683 121.336 119.600 0.087 0.000 2.120 138 M HA 0.325 4.806 4.480 0.002 0.000 0.354 138 M C -0.746 175.620 176.300 0.110 0.000 1.287 138 M CA -0.461 54.910 55.300 0.119 0.000 1.103 138 M CB 0.554 33.256 32.600 0.170 0.000 1.623 138 M HN 0.070 nan 8.290 nan 0.000 0.471 139 K N 3.947 124.375 120.400 0.046 0.000 2.156 139 K HA 0.694 5.015 4.320 0.002 0.000 0.271 139 K C -1.382 175.251 176.600 0.055 0.000 0.995 139 K CA -0.770 55.525 56.287 0.015 0.000 0.890 139 K CB 1.546 34.026 32.500 -0.033 0.000 1.073 139 K HN 0.548 nan 8.250 nan 0.000 0.454 140 V N 2.230 122.191 119.914 0.078 0.000 2.638 140 V HA 0.263 4.384 4.120 0.002 0.000 0.306 140 V C -0.708 175.459 176.094 0.122 0.000 1.052 140 V CA -0.873 61.502 62.300 0.125 0.000 0.885 140 V CB 1.745 33.716 31.823 0.247 0.000 0.999 140 V HN 0.793 nan 8.190 nan 0.000 0.424 141 E N 2.627 122.937 120.200 0.183 0.000 2.171 141 E HA 0.651 5.002 4.350 0.002 0.000 0.271 141 E C -0.525 176.228 176.600 0.255 0.000 0.916 141 E CA -0.473 56.062 56.400 0.226 0.000 0.774 141 E CB 1.888 31.783 29.700 0.324 0.000 1.128 141 E HN 0.846 nan 8.360 nan 0.000 0.403 142 T N 1.310 116.001 114.554 0.227 0.000 2.859 142 T HA 0.567 4.918 4.350 0.002 0.000 0.281 142 T C -0.779 174.136 174.700 0.357 0.000 1.005 142 T CA -0.728 61.526 62.100 0.255 0.000 1.025 142 T CB 0.839 69.817 68.868 0.184 0.000 0.977 142 T HN 0.338 nan 8.240 nan 0.000 0.458 143 F N 3.511 123.568 119.950 0.178 0.000 2.562 143 F HA 0.499 5.026 4.527 0.000 0.000 0.319 143 F C -1.780 174.123 175.800 0.171 0.000 1.154 143 F CA -2.301 55.798 58.000 0.164 0.000 0.931 143 F CB 1.544 40.655 39.000 0.184 0.000 1.198 143 F HN 0.778 nan 8.300 nan 0.000 0.444 144 Y N 9.519 129.657 120.300 -0.271 0.000 2.477 144 Y HA 0.436 4.986 4.550 0.001 0.000 0.349 144 Y C -1.885 173.435 175.900 -0.967 0.000 0.977 144 Y CA -2.626 55.192 58.100 -0.470 0.000 1.214 144 Y CB 1.000 39.332 38.460 -0.214 0.000 1.124 144 Y HN 0.439 nan 8.280 nan 0.000 0.521 145 P HA 0.272 nan 4.420 nan 0.000 0.261 145 P C 0.159 176.903 177.300 -0.927 0.000 1.268 145 P CA 1.004 63.342 63.100 -1.270 0.000 0.833 145 P CB 0.636 31.871 31.700 -0.775 0.000 1.231 146 G N 0.519 108.436 108.800 -1.471 0.000 2.462 146 G HA2 -0.105 3.856 3.960 0.002 0.000 0.685 146 G HA3 -0.105 3.856 3.960 0.002 0.000 0.685 146 G C -1.266 173.232 174.900 -0.670 0.000 1.295 146 G CA -1.009 43.488 45.100 -1.004 0.000 0.941 146 G HN 0.122 nan 8.290 nan 0.000 0.554 147 K N -0.003 120.183 120.400 -0.357 0.000 2.258 147 K HA 0.567 4.888 4.320 0.002 0.000 0.264 147 K C 1.065 177.511 176.600 -0.256 0.000 1.007 147 K CA 0.352 56.450 56.287 -0.314 0.000 0.941 147 K CB 1.249 33.414 32.500 -0.558 0.000 0.966 147 K HN 1.172 nan 8.250 nan 0.000 0.480 148 G N 0.075 108.670 108.800 -0.342 0.000 3.507 148 G HA2 -0.119 3.842 3.960 0.002 0.000 0.162 148 G HA3 -0.119 3.842 3.960 0.002 0.000 0.162 148 G C 0.529 174.755 174.900 -1.123 0.000 1.230 148 G CA -0.094 44.555 45.100 -0.752 0.000 1.412 148 G HN 0.742 nan 8.290 nan 0.000 0.723 149 H N 1.148 119.150 119.070 -1.780 0.000 2.353 149 H HA 0.127 4.684 4.556 0.001 0.000 0.300 149 H C 1.373 176.344 175.328 -0.596 0.000 1.090 149 H CA 2.579 57.813 56.048 -1.356 0.000 1.327 149 H CB -0.064 29.128 29.762 -0.950 0.000 1.383 149 H HN 0.571 nan 8.280 nan 0.000 0.508 150 T N -2.709 111.535 114.554 -0.518 0.000 2.888 150 T HA 0.166 4.517 4.350 0.002 0.000 0.288 150 T C 1.051 175.683 174.700 -0.113 0.000 1.063 150 T CA -0.324 61.608 62.100 -0.280 0.000 1.010 150 T CB 1.751 70.471 68.868 -0.246 0.000 1.214 150 T HN 0.498 nan 8.240 nan 0.000 0.533 151 E N 0.651 120.850 120.200 -0.003 0.000 2.204 151 E HA -0.160 4.191 4.350 0.002 0.000 0.194 151 E C 0.773 177.333 176.600 -0.066 0.000 0.989 151 E CA 1.570 57.861 56.400 -0.180 0.000 0.824 151 E CB -0.247 29.372 29.700 -0.134 0.000 0.756 151 E HN 0.790 nan 8.360 nan 0.000 0.477 152 D N 1.371 121.764 120.400 -0.012 0.000 2.433 152 D HA -0.087 4.554 4.640 0.002 0.000 0.211 152 D C -0.007 176.363 176.300 0.117 0.000 1.114 152 D CA -0.401 53.598 54.000 -0.002 0.000 0.837 152 D CB -0.886 39.892 40.800 -0.038 0.000 0.984 152 D HN 0.310 nan 8.370 nan 0.000 0.505 153 N N 1.902 120.647 118.700 0.075 0.000 2.294 153 N HA -0.004 4.737 4.740 0.002 0.000 0.263 153 N C 0.509 176.096 175.510 0.130 0.000 1.281 153 N CA 0.010 53.086 53.050 0.044 0.000 0.846 153 N CB 0.642 39.043 38.487 -0.144 0.000 1.061 153 N HN 0.328 nan 8.380 nan 0.000 0.478 154 I N -1.390 119.259 120.570 0.131 0.000 2.863 154 I HA 0.651 4.822 4.170 0.002 0.000 0.311 154 I C 0.025 176.201 176.117 0.099 0.000 1.026 154 I CA -1.389 59.986 61.300 0.125 0.000 1.077 154 I CB 1.799 39.894 38.000 0.158 0.000 1.262 154 I HN 0.403 nan 8.210 nan 0.000 0.461 155 V N 2.114 122.105 119.914 0.128 0.000 2.881 155 V HA 0.790 4.911 4.120 0.002 0.000 0.316 155 V C -0.475 175.748 176.094 0.216 0.000 1.070 155 V CA -0.624 61.777 62.300 0.168 0.000 0.976 155 V CB 1.677 33.620 31.823 0.200 0.000 1.038 155 V HN 0.656 nan 8.190 nan 0.000 0.446 156 V N 3.051 123.075 119.914 0.182 0.000 2.588 156 V HA 0.472 4.593 4.120 0.002 0.000 0.304 156 V C -0.842 175.371 176.094 0.199 0.000 1.042 156 V CA -0.378 62.033 62.300 0.186 0.000 0.877 156 V CB 1.773 33.673 31.823 0.128 0.000 0.996 156 V HN 1.073 nan 8.190 nan 0.000 0.425 157 W N 6.253 127.517 121.300 -0.060 0.000 2.632 157 W HA 0.670 5.332 4.660 0.003 0.000 0.328 157 W C -1.835 174.648 176.519 -0.060 0.000 1.044 157 W CA -0.980 56.249 57.345 -0.193 0.000 1.225 157 W CB 1.864 31.057 29.460 -0.445 0.000 1.396 157 W HN 0.435 nan 8.180 nan 0.000 0.499 158 L N 8.769 129.679 121.223 -0.522 0.000 2.335 158 L HA 0.233 4.574 4.340 0.002 0.000 0.268 158 L C -1.233 175.140 176.870 -0.828 0.000 1.037 158 L CA -1.679 52.913 54.840 -0.414 0.000 0.895 158 L CB 1.435 43.429 42.059 -0.109 0.000 1.266 158 L HN 0.248 nan 8.230 nan 0.000 0.439 159 P HA -0.158 nan 4.420 nan 0.000 0.222 159 P C 0.915 177.968 177.300 -0.412 0.000 1.147 159 P CA 1.069 63.821 63.100 -0.580 0.000 0.790 159 P CB 0.456 32.112 31.700 -0.073 0.000 0.780 160 Q N -1.555 117.966 119.800 -0.465 0.000 2.364 160 Q HA -0.108 4.233 4.340 0.002 0.000 0.207 160 Q C 0.965 176.487 176.000 -0.796 0.000 0.970 160 Q CA 1.215 56.641 55.803 -0.628 0.000 0.888 160 Q CB -0.303 27.954 28.738 -0.801 0.000 0.951 160 Q HN 0.441 nan 8.270 nan 0.000 0.469 161 Y N -1.639 118.488 120.300 -0.287 0.000 2.432 161 Y HA 0.225 4.775 4.550 -0.000 0.000 0.252 161 Y C -0.072 175.628 175.900 -0.334 0.000 1.097 161 Y CA -0.712 57.233 58.100 -0.258 0.000 1.250 161 Y CB 0.527 38.849 38.460 -0.230 0.000 1.245 161 Y HN -0.064 nan 8.280 nan 0.000 0.522 162 N N 1.025 119.426 118.700 -0.499 0.000 2.725 162 N HA -0.202 4.539 4.740 0.002 0.000 0.251 162 N C -1.050 174.166 175.510 -0.491 0.000 1.031 162 N CA 0.752 53.389 53.050 -0.688 0.000 0.720 162 N CB -1.635 36.817 38.487 -0.059 0.000 0.930 162 N HN 0.385 nan 8.380 nan 0.000 0.543 163 I N 0.352 120.573 120.570 -0.581 0.000 2.354 163 I HA 0.320 4.491 4.170 0.002 0.000 0.292 163 I C 0.027 176.061 176.117 -0.138 0.000 0.989 163 I CA -0.951 60.214 61.300 -0.227 0.000 1.188 163 I CB 1.425 39.337 38.000 -0.146 0.000 1.342 163 I HN -0.006 nan 8.210 nan 0.000 0.457 164 L N 8.303 129.591 121.223 0.108 0.000 2.296 164 L HA 0.489 4.830 4.340 0.002 0.000 0.286 164 L C -0.642 176.287 176.870 0.097 0.000 1.023 164 L CA -0.391 54.571 54.840 0.202 0.000 0.812 164 L CB 1.602 43.809 42.059 0.248 0.000 1.223 164 L HN 0.278 nan 8.230 nan 0.000 0.421 165 V N 6.018 125.982 119.914 0.084 0.000 2.353 165 V HA 0.341 4.462 4.120 0.002 0.000 0.264 165 V C 1.209 177.343 176.094 0.066 0.000 1.049 165 V CA 0.236 62.565 62.300 0.048 0.000 0.896 165 V CB 0.570 32.410 31.823 0.029 0.000 1.025 165 V HN 0.968 nan 8.190 nan 0.000 0.475 166 G N 3.082 111.913 108.800 0.051 0.000 2.494 166 G HA2 0.362 4.323 3.960 0.002 0.000 0.216 166 G HA3 0.362 4.323 3.960 0.002 0.000 0.216 166 G C 0.994 175.908 174.900 0.022 0.000 1.140 166 G CA 0.703 45.837 45.100 0.057 0.000 0.801 166 G HN 1.253 nan 8.290 nan 0.000 0.536 167 G N -0.548 108.243 108.800 -0.015 0.000 2.581 167 G HA2 -0.366 3.595 3.960 0.002 0.000 0.291 167 G HA3 -0.366 3.595 3.960 0.002 0.000 0.291 167 G C 1.114 175.936 174.900 -0.130 0.000 1.277 167 G CA 0.450 45.516 45.100 -0.056 0.000 0.959 167 G HN 0.654 nan 8.290 nan 0.000 0.554 168 C N -0.122 119.057 119.300 -0.202 0.000 2.522 168 C HA 0.194 4.655 4.460 0.002 0.000 0.271 168 C C 2.874 177.698 174.990 -0.276 0.000 1.425 168 C CA 0.932 59.690 59.018 -0.432 0.000 1.751 168 C CB -1.390 25.839 27.740 -0.853 0.000 1.775 168 C HN 0.615 nan 8.230 nan 0.000 0.557 169 L N 1.050 122.199 121.223 -0.123 0.000 2.127 169 L HA 0.001 4.342 4.340 0.002 0.000 0.211 169 L C 0.774 177.852 176.870 0.347 0.000 1.089 169 L CA 1.892 56.765 54.840 0.055 0.000 0.757 169 L CB -0.087 41.975 42.059 0.005 0.000 0.899 169 L HN 0.164 nan 8.230 nan 0.000 0.434 170 V N 1.469 121.479 119.914 0.161 0.000 2.384 170 V HA 0.349 4.470 4.120 0.002 0.000 0.287 170 V C -0.131 176.026 176.094 0.106 0.000 1.020 170 V CA -1.078 61.309 62.300 0.144 0.000 0.850 170 V CB 1.313 33.199 31.823 0.105 0.000 0.987 170 V HN -0.014 nan 8.190 nan 0.000 0.436 171 K N 2.603 123.075 120.400 0.120 0.000 2.118 171 K HA 0.497 4.818 4.320 0.002 0.000 0.267 171 K C 0.434 177.158 176.600 0.206 0.000 0.991 171 K CA -0.208 56.159 56.287 0.134 0.000 0.916 171 K CB 1.839 34.383 32.500 0.074 0.000 1.041 171 K HN 0.815 nan 8.250 nan 0.000 0.455 172 S N 0.209 116.017 115.700 0.180 0.000 2.603 172 S HA 0.080 4.551 4.470 0.002 0.000 0.268 172 S C 1.101 175.768 174.600 0.111 0.000 1.317 172 S CA -0.298 57.981 58.200 0.131 0.000 1.012 172 S CB 0.797 64.057 63.200 0.101 0.000 0.926 172 S HN 0.491 nan 8.310 nan 0.000 0.539 173 T N 2.000 116.507 114.554 -0.077 0.000 2.778 173 T HA -0.149 4.202 4.350 0.002 0.000 0.269 173 T C 2.016 176.613 174.700 -0.172 0.000 1.050 173 T CA 2.003 63.898 62.100 -0.343 0.000 1.137 173 T CB -0.782 67.958 68.868 -0.214 0.000 0.860 173 T HN 0.916 nan 8.240 nan 0.000 0.468 174 S N 1.034 116.723 115.700 -0.019 0.000 2.489 174 S HA 0.359 4.830 4.470 0.002 0.000 0.228 174 S C 1.068 175.719 174.600 0.086 0.000 0.995 174 S CA 0.065 58.279 58.200 0.025 0.000 0.934 174 S CB -0.205 63.015 63.200 0.034 0.000 0.771 174 S HN 0.512 nan 8.310 nan 0.000 0.522 175 A N 2.080 124.995 122.820 0.158 0.000 2.396 175 A HA 0.441 4.762 4.320 0.002 0.000 0.279 175 A C 0.950 178.674 177.584 0.233 0.000 1.165 175 A CA -0.611 51.539 52.037 0.188 0.000 0.824 175 A CB 0.271 19.388 19.000 0.195 0.000 1.100 175 A HN 0.348 nan 8.150 nan 0.000 0.516 176 K N 1.629 122.107 120.400 0.131 0.000 2.358 176 K HA 0.141 4.462 4.320 0.002 0.000 0.200 176 K C -0.668 175.959 176.600 0.045 0.000 1.030 176 K CA 0.459 56.812 56.287 0.109 0.000 1.097 176 K CB 0.313 32.858 32.500 0.075 0.000 0.862 176 K HN 0.943 nan 8.250 nan 0.000 0.534 177 D N -1.885 118.530 120.400 0.026 0.000 2.626 177 D HA 0.106 4.747 4.640 0.002 0.000 0.278 177 D C 0.422 176.710 176.300 -0.019 0.000 1.211 177 D CA -0.828 53.165 54.000 -0.011 0.000 0.903 177 D CB 0.446 41.252 40.800 0.010 0.000 1.408 177 D HN -0.321 nan 8.370 nan 0.000 0.454 178 L N 0.383 121.581 121.223 -0.041 0.000 2.465 178 L HA 0.295 4.636 4.340 0.002 0.000 0.224 178 L C 1.550 178.494 176.870 0.123 0.000 1.145 178 L CA 2.125 56.945 54.840 -0.033 0.000 0.834 178 L CB -1.559 40.444 42.059 -0.092 0.000 0.944 178 L HN 0.930 nan 8.230 nan 0.000 0.451 179 G N -0.018 108.848 108.800 0.110 0.000 2.528 179 G HA2 -0.389 3.572 3.960 0.002 0.000 0.262 179 G HA3 -0.389 3.572 3.960 0.002 0.000 0.262 179 G C 0.144 175.139 174.900 0.158 0.000 1.200 179 G CA 0.155 45.344 45.100 0.149 0.000 0.951 179 G HN 0.453 nan 8.290 nan 0.000 0.566 180 N N 0.338 119.154 118.700 0.193 0.000 2.411 180 N HA 0.423 5.164 4.740 0.002 0.000 0.259 180 N C 1.029 176.614 175.510 0.125 0.000 1.103 180 N CA 0.485 53.619 53.050 0.141 0.000 0.954 180 N CB 1.273 39.837 38.487 0.128 0.000 1.085 180 N HN 1.304 nan 8.380 nan 0.000 0.485 181 V N 1.536 121.495 119.914 0.075 0.000 3.271 181 V HA 0.447 4.568 4.120 0.002 0.000 0.327 181 V C 1.395 177.451 176.094 -0.062 0.000 1.389 181 V CA 0.351 62.682 62.300 0.052 0.000 1.156 181 V CB -0.273 31.613 31.823 0.106 0.000 1.103 181 V HN 0.596 nan 8.190 nan 0.000 0.453 182 A N 0.583 123.354 122.820 -0.083 0.000 1.930 182 A HA -0.091 4.230 4.320 0.002 0.000 0.217 182 A C 1.676 179.156 177.584 -0.173 0.000 1.175 182 A CA 1.906 53.881 52.037 -0.104 0.000 0.627 182 A CB -0.346 18.615 19.000 -0.065 0.000 0.815 182 A HN 0.547 nan 8.150 nan 0.000 0.443 183 D N -0.368 119.891 120.400 -0.234 0.000 2.342 183 D HA 0.417 5.058 4.640 0.002 0.000 0.221 183 D C 0.462 176.569 176.300 -0.321 0.000 1.101 183 D CA 0.583 54.426 54.000 -0.263 0.000 0.837 183 D CB 0.255 40.895 40.800 -0.266 0.000 0.938 183 D HN 0.422 nan 8.370 nan 0.000 0.508 184 A N 0.080 122.700 122.820 -0.332 0.000 2.269 184 A HA 0.533 4.854 4.320 0.002 0.000 0.319 184 A C -0.998 176.367 177.584 -0.365 0.000 1.110 184 A CA -0.420 51.460 52.037 -0.261 0.000 0.847 184 A CB 0.631 19.591 19.000 -0.068 0.000 1.161 184 A HN 0.071 nan 8.150 nan 0.000 0.497 185 Y N 1.164 121.438 120.300 -0.043 0.000 2.805 185 Y HA 0.320 4.871 4.550 0.001 0.000 0.339 185 Y C 1.204 177.199 175.900 0.159 0.000 1.012 185 Y CA -0.490 57.625 58.100 0.025 0.000 1.262 185 Y CB 1.291 39.734 38.460 -0.028 0.000 1.100 185 Y HN 0.470 nan 8.280 nan 0.000 0.559 186 V N -1.826 118.224 119.914 0.227 0.000 3.041 186 V HA -0.108 4.013 4.120 0.002 0.000 0.260 186 V C 1.372 177.581 176.094 0.190 0.000 1.105 186 V CA 1.362 63.828 62.300 0.277 0.000 1.125 186 V CB -0.058 31.855 31.823 0.150 0.000 0.730 186 V HN 0.549 nan 8.190 nan 0.000 0.479 187 N N 1.681 120.472 118.700 0.153 0.000 2.109 187 N HA -0.112 4.629 4.740 0.002 0.000 0.188 187 N C 1.847 177.438 175.510 0.134 0.000 1.034 187 N CA 2.003 55.122 53.050 0.114 0.000 0.846 187 N CB -0.350 38.189 38.487 0.087 0.000 1.010 187 N HN 0.658 nan 8.380 nan 0.000 0.425 188 E N -0.205 120.094 120.200 0.165 0.000 2.268 188 E HA -0.152 4.199 4.350 0.002 0.000 0.195 188 E C 1.496 178.194 176.600 0.163 0.000 0.995 188 E CA 0.142 56.614 56.400 0.119 0.000 0.836 188 E CB -0.077 29.663 29.700 0.068 0.000 0.763 188 E HN 0.399 nan 8.360 nan 0.000 0.491 189 W N 1.766 123.073 121.300 0.013 0.000 2.338 189 W HA -0.171 4.491 4.660 0.002 0.000 0.304 189 W C 2.099 178.604 176.519 -0.025 0.000 1.212 189 W CA 1.531 58.873 57.345 -0.005 0.000 1.264 189 W CB -0.521 28.951 29.460 0.019 0.000 1.142 189 W HN -0.035 nan 8.180 nan 0.000 0.512 190 S N -0.345 115.466 115.700 0.185 0.000 2.368 190 S HA -0.168 4.303 4.470 0.002 0.000 0.224 190 S C 1.767 176.405 174.600 0.064 0.000 1.029 190 S CA 2.060 60.296 58.200 0.061 0.000 0.988 190 S CB -0.712 62.491 63.200 0.005 0.000 0.838 190 S HN 0.225 nan 8.310 nan 0.000 0.462 191 T N 2.244 116.831 114.554 0.055 0.000 2.720 191 T HA -0.079 4.272 4.350 0.002 0.000 0.268 191 T C 2.143 176.845 174.700 0.003 0.000 1.037 191 T CA 1.518 63.630 62.100 0.019 0.000 1.144 191 T CB -0.415 68.455 68.868 0.004 0.000 0.864 191 T HN 0.346 nan 8.240 nan 0.000 0.444 192 S N 1.216 116.919 115.700 0.005 0.000 2.359 192 S HA -0.031 4.440 4.470 0.002 0.000 0.224 192 S C 2.049 176.656 174.600 0.011 0.000 1.035 192 S CA 1.014 59.180 58.200 -0.056 0.000 1.018 192 S CB -0.457 62.667 63.200 -0.126 0.000 0.876 192 S HN 0.417 nan 8.310 nan 0.000 0.448 193 I N 1.708 122.339 120.570 0.102 0.000 2.226 193 I HA -0.174 3.997 4.170 0.002 0.000 0.245 193 I C 2.578 178.735 176.117 0.066 0.000 1.100 193 I CA 1.133 62.498 61.300 0.108 0.000 1.374 193 I CB -0.354 37.717 38.000 0.119 0.000 1.057 193 I HN 0.232 nan 8.210 nan 0.000 0.413 194 E N 0.764 120.989 120.200 0.042 0.000 2.118 194 E HA -0.205 4.146 4.350 0.002 0.000 0.195 194 E C 1.816 178.428 176.600 0.020 0.000 0.992 194 E CA 1.080 57.493 56.400 0.022 0.000 0.804 194 E CB -0.447 29.258 29.700 0.009 0.000 0.741 194 E HN 0.519 nan 8.360 nan 0.000 0.458 195 N N 0.455 119.173 118.700 0.031 0.000 2.188 195 N HA -0.103 4.638 4.740 0.002 0.000 0.184 195 N C 2.002 177.591 175.510 0.133 0.000 1.018 195 N CA 0.640 53.730 53.050 0.068 0.000 0.858 195 N CB -0.285 38.240 38.487 0.063 0.000 0.989 195 N HN 0.010 nan 8.380 nan 0.000 0.426 196 V N 1.399 121.410 119.914 0.163 0.000 2.307 196 V HA -0.134 3.987 4.120 0.002 0.000 0.245 196 V C 2.336 178.458 176.094 0.047 0.000 1.045 196 V CA 1.083 63.504 62.300 0.201 0.000 1.024 196 V CB -0.530 31.435 31.823 0.238 0.000 0.651 196 V HN 0.209 nan 8.190 nan 0.000 0.449 197 L N -0.475 120.771 121.223 0.038 0.000 2.127 197 L HA -0.211 4.130 4.340 0.002 0.000 0.211 197 L C 2.540 179.372 176.870 -0.063 0.000 1.089 197 L CA 1.685 56.527 54.840 0.003 0.000 0.757 197 L CB -0.558 41.511 42.059 0.016 0.000 0.899 197 L HN 0.291 nan 8.230 nan 0.000 0.434 198 K N -0.511 119.837 120.400 -0.088 0.000 2.103 198 K HA -0.148 4.173 4.320 0.002 0.000 0.204 198 K C 2.273 178.717 176.600 -0.260 0.000 1.052 198 K CA 0.922 57.130 56.287 -0.132 0.000 0.945 198 K CB -0.058 32.383 32.500 -0.097 0.000 0.722 198 K HN 0.150 nan 8.250 nan 0.000 0.443 199 R N -0.069 120.167 120.500 -0.440 0.000 2.093 199 R HA -0.039 4.302 4.340 0.002 0.000 0.224 199 R C -0.103 175.622 176.300 -0.959 0.000 1.101 199 R CA 0.981 56.574 56.100 -0.846 0.000 0.979 199 R CB 0.330 29.769 30.300 -1.435 0.000 0.877 199 R HN 0.065 nan 8.270 nan 0.000 0.441 200 Y N 0.196 120.250 120.300 -0.410 0.000 2.805 200 Y HA 0.376 4.927 4.550 0.003 0.000 0.339 200 Y C 0.366 176.114 175.900 -0.252 0.000 1.012 200 Y CA -0.985 56.790 58.100 -0.542 0.000 1.262 200 Y CB 1.195 39.087 38.460 -0.947 0.000 1.100 200 Y HN -0.180 nan 8.280 nan 0.000 0.559 201 R N 0.799 121.270 120.500 -0.047 0.000 2.240 201 R HA 0.028 4.369 4.340 0.002 0.000 0.203 201 R C -0.123 176.213 176.300 0.060 0.000 1.011 201 R CA 0.191 56.291 56.100 -0.000 0.000 1.007 201 R CB 0.137 30.424 30.300 -0.022 0.000 0.911 201 R HN 0.435 nan 8.270 nan 0.000 0.468 202 N N 0.727 119.500 118.700 0.122 0.000 2.623 202 N HA 0.253 4.994 4.740 0.002 0.000 0.256 202 N C -1.444 174.233 175.510 0.278 0.000 1.045 202 N CA -0.230 52.916 53.050 0.161 0.000 0.863 202 N CB 0.570 39.143 38.487 0.144 0.000 1.182 202 N HN -0.097 nan 8.380 nan 0.000 0.523 203 I N 2.524 123.234 120.570 0.234 0.000 2.406 203 I HA 0.325 4.496 4.170 0.002 0.000 0.290 203 I C 0.661 176.879 176.117 0.168 0.000 0.999 203 I CA -0.795 60.685 61.300 0.299 0.000 1.124 203 I CB 1.771 39.926 38.000 0.260 0.000 1.289 203 I HN 0.433 nan 8.210 nan 0.000 0.441 204 N N 3.922 122.697 118.700 0.125 0.000 2.305 204 N HA 0.171 4.912 4.740 0.002 0.000 0.179 204 N C 0.165 175.700 175.510 0.042 0.000 1.019 204 N CA 0.546 53.632 53.050 0.060 0.000 0.869 204 N CB 0.429 38.932 38.487 0.027 0.000 1.000 204 N HN 0.695 nan 8.380 nan 0.000 0.431 205 A N -0.050 122.794 122.820 0.040 0.000 2.515 205 A HA 0.663 4.984 4.320 0.002 0.000 0.298 205 A C -1.236 176.381 177.584 0.054 0.000 1.059 205 A CA -0.495 51.559 52.037 0.028 0.000 0.698 205 A CB 1.711 20.703 19.000 -0.013 0.000 1.289 205 A HN -0.134 nan 8.150 nan 0.000 0.404 206 V N 1.802 121.748 119.914 0.053 0.000 2.444 206 V HA 0.420 4.541 4.120 0.002 0.000 0.294 206 V C -0.447 175.669 176.094 0.036 0.000 1.022 206 V CA -0.584 61.755 62.300 0.064 0.000 0.850 206 V CB 1.620 33.492 31.823 0.082 0.000 0.992 206 V HN 0.664 nan 8.190 nan 0.000 0.426 207 V N 8.056 127.985 119.914 0.026 0.000 2.334 207 V HA 0.323 4.444 4.120 0.002 0.000 0.267 207 V C -1.793 174.303 176.094 0.004 0.000 1.040 207 V CA -1.464 60.839 62.300 0.004 0.000 0.866 207 V CB 1.167 32.978 31.823 -0.020 0.000 1.019 207 V HN 0.720 nan 8.190 nan 0.000 0.468 208 P HA 0.185 nan 4.420 nan 0.000 0.274 208 P C 1.081 178.343 177.300 -0.064 0.000 1.256 208 P CA -0.096 63.003 63.100 -0.001 0.000 0.795 208 P CB 1.166 32.888 31.700 0.035 0.000 1.038 209 G N -0.310 108.398 108.800 -0.154 0.000 2.418 209 G HA2 -0.115 3.846 3.960 0.002 0.000 0.217 209 G HA3 -0.115 3.846 3.960 0.002 0.000 0.217 209 G C 0.030 174.719 174.900 -0.352 0.000 1.158 209 G CA 0.827 45.726 45.100 -0.335 0.000 0.771 209 G HN 0.675 nan 8.290 nan 0.000 0.545 210 H N -2.052 117.035 119.070 0.028 0.000 2.771 210 H HA 0.546 5.102 4.556 0.001 0.000 0.361 210 H C 0.428 175.793 175.328 0.062 0.000 1.108 210 H CA -0.438 55.648 56.048 0.064 0.000 1.201 210 H CB 2.085 31.907 29.762 0.100 0.000 1.681 210 H HN 0.561 nan 8.280 nan 0.000 0.534 211 G N 1.441 110.349 108.800 0.181 0.000 2.483 211 G HA2 -0.152 3.809 3.960 0.002 0.000 0.521 211 G HA3 -0.152 3.809 3.960 0.002 0.000 0.521 211 G C -1.061 173.884 174.900 0.074 0.000 1.278 211 G CA -1.053 44.117 45.100 0.117 0.000 0.965 211 G HN 0.522 nan 8.290 nan 0.000 0.504 212 E N -0.492 119.740 120.200 0.053 0.000 2.366 212 E HA 0.417 4.768 4.350 0.002 0.000 0.266 212 E C 0.930 177.545 176.600 0.025 0.000 1.051 212 E CA -0.414 56.006 56.400 0.033 0.000 0.884 212 E CB 1.450 31.162 29.700 0.020 0.000 1.006 212 E HN 0.599 nan 8.360 nan 0.000 0.417 213 V N 2.292 122.215 119.914 0.014 0.000 2.673 213 V HA 0.263 4.384 4.120 0.002 0.000 0.303 213 V C 1.019 177.118 176.094 0.007 0.000 1.046 213 V CA 0.966 63.270 62.300 0.007 0.000 1.126 213 V CB 0.776 32.595 31.823 -0.007 0.000 0.934 213 V HN 0.804 nan 8.190 nan 0.000 0.487 214 G N 3.422 112.231 108.800 0.015 0.000 3.247 214 G HA2 0.706 4.667 3.960 0.002 0.000 0.226 214 G HA3 0.706 4.667 3.960 0.002 0.000 0.226 214 G C -1.111 173.804 174.900 0.025 0.000 1.220 214 G CA 0.011 45.120 45.100 0.015 0.000 0.875 214 G HN 0.728 nan 8.290 nan 0.000 0.606 215 D N -1.778 118.641 120.400 0.033 0.000 2.784 215 D HA 0.221 4.862 4.640 0.002 0.000 0.256 215 D C 1.320 177.658 176.300 0.063 0.000 1.129 215 D CA -0.511 53.518 54.000 0.048 0.000 1.102 215 D CB 0.614 41.438 40.800 0.040 0.000 1.330 215 D HN 0.489 nan 8.370 nan 0.000 0.626 216 K N -0.194 120.249 120.400 0.072 0.000 2.286 216 K HA -0.121 4.200 4.320 0.002 0.000 0.203 216 K C 1.711 178.350 176.600 0.066 0.000 1.045 216 K CA 1.637 57.970 56.287 0.076 0.000 0.935 216 K CB -0.991 31.554 32.500 0.075 0.000 0.737 216 K HN 0.480 nan 8.250 nan 0.000 0.460 217 G N 1.941 110.773 108.800 0.053 0.000 2.475 217 G HA2 -0.238 3.723 3.960 0.002 0.000 0.220 217 G HA3 -0.238 3.723 3.960 0.002 0.000 0.220 217 G C 1.500 176.446 174.900 0.077 0.000 1.125 217 G CA 0.865 45.995 45.100 0.050 0.000 0.755 217 G HN 0.270 nan 8.290 nan 0.000 0.565 218 L N -0.196 121.076 121.223 0.081 0.000 2.141 218 L HA 0.012 4.353 4.340 0.002 0.000 0.209 218 L C 2.861 179.809 176.870 0.129 0.000 1.094 218 L CA 0.389 55.303 54.840 0.124 0.000 0.763 218 L CB -0.390 41.729 42.059 0.101 0.000 0.908 218 L HN 0.233 nan 8.230 nan 0.000 0.437 219 L N -0.484 120.798 121.223 0.097 0.000 2.017 219 L HA -0.223 4.118 4.340 0.002 0.000 0.208 219 L C 2.517 179.419 176.870 0.054 0.000 1.073 219 L CA 1.186 56.074 54.840 0.080 0.000 0.745 219 L CB -0.517 41.592 42.059 0.083 0.000 0.894 219 L HN 0.262 nan 8.230 nan 0.000 0.432 220 L N -0.971 120.289 121.223 0.062 0.000 2.093 220 L HA -0.235 4.106 4.340 0.002 0.000 0.208 220 L C 2.722 179.626 176.870 0.057 0.000 1.085 220 L CA 1.174 56.041 54.840 0.046 0.000 0.755 220 L CB -0.824 41.263 42.059 0.047 0.000 0.904 220 L HN 0.335 nan 8.230 nan 0.000 0.435 221 H N 0.372 119.432 119.070 -0.017 0.000 2.321 221 H HA -0.154 4.403 4.556 0.001 0.000 0.300 221 H C 2.171 177.461 175.328 -0.062 0.000 1.087 221 H CA 2.240 58.270 56.048 -0.030 0.000 1.319 221 H CB -0.248 29.506 29.762 -0.014 0.000 1.379 221 H HN 0.100 nan 8.280 nan 0.000 0.501 222 T N 1.324 115.772 114.554 -0.177 0.000 2.684 222 T HA -0.130 4.221 4.350 0.002 0.000 0.267 222 T C 2.358 176.864 174.700 -0.323 0.000 1.036 222 T CA 1.448 63.366 62.100 -0.304 0.000 1.148 222 T CB -0.425 68.360 68.868 -0.138 0.000 0.863 222 T HN 0.231 nan 8.240 nan 0.000 0.436 223 L N 0.820 121.933 121.223 -0.182 0.000 2.013 223 L HA -0.189 4.152 4.340 0.002 0.000 0.212 223 L C 2.581 179.351 176.870 -0.167 0.000 1.073 223 L CA 1.680 56.426 54.840 -0.157 0.000 0.753 223 L CB -0.599 41.417 42.059 -0.071 0.000 0.890 223 L HN 0.255 nan 8.230 nan 0.000 0.432 224 D N 0.059 120.373 120.400 -0.142 0.000 2.144 224 D HA -0.175 4.466 4.640 0.002 0.000 0.199 224 D C 2.289 178.485 176.300 -0.173 0.000 0.984 224 D CA 1.011 54.941 54.000 -0.116 0.000 0.834 224 D CB 0.000 40.771 40.800 -0.049 0.000 0.955 224 D HN 0.194 nan 8.370 nan 0.000 0.465 225 L N -0.169 120.884 121.223 -0.284 0.000 2.275 225 L HA -0.082 4.259 4.340 0.002 0.000 0.215 225 L C 2.028 178.727 176.870 -0.283 0.000 1.119 225 L CA 0.447 55.107 54.840 -0.301 0.000 0.790 225 L CB -0.168 41.637 42.059 -0.424 0.000 0.919 225 L HN 0.185 nan 8.230 nan 0.000 0.443 226 L N -0.939 120.094 121.223 -0.317 0.000 2.554 226 L HA -0.013 4.328 4.340 0.002 0.000 0.226 226 L C 1.219 177.994 176.870 -0.158 0.000 1.137 226 L CA 0.266 54.935 54.840 -0.285 0.000 0.863 226 L CB -0.178 41.675 42.059 -0.343 0.000 0.985 226 L HN 0.133 nan 8.230 nan 0.000 0.451 227 K N 0.000 120.323 120.400 -0.128 0.000 2.780 227 K HA 0.000 4.321 4.320 0.002 0.000 0.191 227 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 227 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543