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 3al6_1_B DATA FIRST_RESID 4 DATA SEQUENCE QHLPVPRLEG VSREQFMQHL YPQRKPLVLE GIDLGPCTSK WTVDYLSQVG DATA SEQUENCE GKKEVKIHVA AVAQMDFISK NFVYRTLPFD QLVQRAAEEK HKEFFVSEDE DATA SEQUENCE KYYLRSLGED PRKDVADIRK QFPLLKGDIK FPEFFKEEQF FSSVFRISSP DATA SEQUENCE GLQLWTHYDV MDNLLIQVTG KKRVVLFSPR DAQYLYLKGT KSEVLNIDNP DATA SEQUENCE DLAKYPLFSK ARRYECSLEA GDVLFIPALW FHNVISEEFG VGVNIFWKHL DATA SEQUENCE PSECYDKTDT YGNKDPTAAS RAAQILDRAL KTLAELPEEY RDFYARRMVL DATA SEQUENCE HIQDKAYS 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.014 176.000 0.023 0.000 1.003 4 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 4 Q CB 0.000 28.706 28.738 -0.054 0.000 1.108 5 H N 2.974 121.985 119.070 -0.098 0.000 2.792 5 H HA 0.683 5.240 4.556 0.002 0.000 0.298 5 H C -0.772 174.475 175.328 -0.136 0.000 1.042 5 H CA -0.374 55.611 56.048 -0.104 0.000 1.300 5 H CB 0.437 30.169 29.762 -0.050 0.000 1.431 5 H HN 0.652 nan 8.280 nan 0.000 0.496 6 L N 5.139 126.153 121.223 -0.350 0.000 2.400 6 L HA 0.531 4.872 4.340 0.002 0.000 0.264 6 L C -2.373 174.287 176.870 -0.350 0.000 1.061 6 L CA -2.074 52.537 54.840 -0.381 0.000 0.799 6 L CB 1.287 43.001 42.059 -0.575 0.000 1.240 6 L HN 0.532 nan 8.230 nan 0.000 0.461 7 P HA 0.317 nan 4.420 nan 0.000 0.298 7 P C -1.074 176.242 177.300 0.026 0.000 1.334 7 P CA -0.603 62.432 63.100 -0.108 0.000 0.942 7 P CB 1.823 33.470 31.700 -0.089 0.000 1.162 8 V N 4.176 124.126 119.914 0.060 0.000 2.432 8 V HA 0.209 4.330 4.120 0.002 0.000 0.271 8 V C -1.924 174.196 176.094 0.043 0.000 1.046 8 V CA -1.492 60.856 62.300 0.081 0.000 0.945 8 V CB 0.103 31.948 31.823 0.036 0.000 0.992 8 V HN 0.569 nan 8.190 nan 0.000 0.471 9 P HA 0.060 nan 4.420 nan 0.000 0.264 9 P C -0.433 176.893 177.300 0.042 0.000 1.173 9 P CA 0.371 63.496 63.100 0.042 0.000 0.761 9 P CB 0.290 32.020 31.700 0.049 0.000 0.794 10 R N 2.666 123.189 120.500 0.037 0.000 2.358 10 R HA 0.437 4.778 4.340 0.002 0.000 0.309 10 R C -0.636 175.690 176.300 0.042 0.000 1.026 10 R CA -0.576 55.548 56.100 0.039 0.000 0.909 10 R CB 0.682 30.998 30.300 0.027 0.000 1.153 10 R HN 0.424 nan 8.270 nan 0.000 0.515 11 L N 1.982 123.239 121.223 0.056 0.000 2.309 11 L HA 0.413 4.753 4.340 0.002 0.000 0.282 11 L C 0.328 177.228 176.870 0.051 0.000 1.036 11 L CA -0.392 54.481 54.840 0.055 0.000 0.806 11 L CB 1.646 43.748 42.059 0.072 0.000 1.220 11 L HN 0.529 nan 8.230 nan 0.000 0.429 12 E N 1.472 121.695 120.200 0.038 0.000 2.222 12 E HA 0.391 4.742 4.350 0.002 0.000 0.267 12 E C 0.554 177.173 176.600 0.032 0.000 0.963 12 E CA -0.243 56.176 56.400 0.032 0.000 0.837 12 E CB 1.628 31.340 29.700 0.020 0.000 1.183 12 E HN 0.742 nan 8.360 nan 0.000 0.403 13 G N 1.601 110.418 108.800 0.029 0.000 2.379 13 G HA2 -0.241 3.720 3.960 0.002 0.000 0.297 13 G HA3 -0.241 3.720 3.960 0.002 0.000 0.297 13 G C 0.094 175.016 174.900 0.037 0.000 1.004 13 G CA 0.542 45.659 45.100 0.028 0.000 0.921 13 G HN 0.295 nan 8.290 nan 0.000 0.511 14 V N 0.762 120.710 119.914 0.057 0.000 2.614 14 V HA 0.530 4.651 4.120 0.002 0.000 0.291 14 V C 1.087 177.221 176.094 0.066 0.000 1.049 14 V CA 0.235 62.569 62.300 0.057 0.000 1.038 14 V CB 1.466 33.332 31.823 0.071 0.000 0.980 14 V HN 0.915 nan 8.190 nan 0.000 0.481 15 S N 4.967 120.684 115.700 0.028 0.000 2.690 15 S HA 0.416 4.887 4.470 0.002 0.000 0.291 15 S C 1.024 175.616 174.600 -0.014 0.000 1.138 15 S CA -0.584 57.639 58.200 0.039 0.000 1.013 15 S CB 1.414 64.624 63.200 0.017 0.000 1.053 15 S HN 0.706 nan 8.310 nan 0.000 0.539 16 R N 0.725 121.273 120.500 0.079 0.000 2.139 16 R HA -0.145 4.196 4.340 0.002 0.000 0.243 16 R C 1.481 177.749 176.300 -0.052 0.000 1.145 16 R CA 2.088 58.219 56.100 0.053 0.000 0.976 16 R CB -0.307 30.080 30.300 0.145 0.000 0.866 16 R HN 0.841 nan 8.270 nan 0.000 0.449 17 E N 0.849 121.035 120.200 -0.023 0.000 2.060 17 E HA -0.170 4.181 4.350 0.002 0.000 0.189 17 E C 2.010 178.592 176.600 -0.030 0.000 0.974 17 E CA 0.938 57.325 56.400 -0.021 0.000 0.808 17 E CB -0.551 29.142 29.700 -0.012 0.000 0.768 17 E HN 0.593 nan 8.360 nan 0.000 0.453 18 Q N 0.636 120.417 119.800 -0.031 0.000 1.975 18 Q HA -0.169 4.171 4.340 0.002 0.000 0.205 18 Q C 2.276 178.259 176.000 -0.029 0.000 0.990 18 Q CA 1.590 57.384 55.803 -0.016 0.000 0.845 18 Q CB -0.836 27.896 28.738 -0.010 0.000 0.913 18 Q HN 0.224 nan 8.270 nan 0.000 0.420 19 F N 1.446 121.247 119.950 -0.248 0.000 2.045 19 F HA -0.290 4.238 4.527 0.002 0.000 0.297 19 F C 2.367 178.018 175.800 -0.248 0.000 1.114 19 F CA 1.919 59.700 58.000 -0.366 0.000 1.207 19 F CB -0.215 38.255 39.000 -0.884 0.000 0.964 19 F HN -0.003 nan 8.300 nan 0.000 0.486 20 M N -0.821 118.677 119.600 -0.170 0.000 2.229 20 M HA -0.186 4.295 4.480 0.002 0.000 0.264 20 M C 1.895 178.160 176.300 -0.057 0.000 1.063 20 M CA 1.355 56.572 55.300 -0.137 0.000 1.114 20 M CB -0.175 32.412 32.600 -0.021 0.000 1.387 20 M HN 0.278 nan 8.290 nan 0.000 0.420 21 Q N -2.086 117.690 119.800 -0.039 0.000 2.324 21 Q HA -0.025 4.316 4.340 0.002 0.000 0.207 21 Q C 1.466 177.491 176.000 0.042 0.000 0.928 21 Q CA 1.284 57.099 55.803 0.021 0.000 0.890 21 Q CB 0.003 28.759 28.738 0.031 0.000 1.001 21 Q HN 0.538 nan 8.270 nan 0.000 0.517 22 H N 0.129 119.136 119.070 -0.106 0.000 2.348 22 H HA 0.234 4.791 4.556 0.002 0.000 0.313 22 H C 1.972 177.212 175.328 -0.146 0.000 1.051 22 H CA 0.745 56.735 56.048 -0.097 0.000 1.420 22 H CB -0.001 29.719 29.762 -0.070 0.000 1.484 22 H HN -0.034 nan 8.280 nan 0.000 0.609 23 L N -0.549 120.578 121.223 -0.159 0.000 1.988 23 L HA -0.185 4.156 4.340 0.002 0.000 0.207 23 L C 2.207 178.823 176.870 -0.424 0.000 1.071 23 L CA 1.749 56.425 54.840 -0.274 0.000 0.744 23 L CB -0.756 41.190 42.059 -0.189 0.000 0.893 23 L HN 0.334 nan 8.230 nan 0.000 0.433 24 Y N 1.574 121.312 120.300 -0.938 0.000 2.102 24 Y HA -0.249 4.302 4.550 0.002 0.000 0.280 24 Y C -0.444 175.259 175.900 -0.328 0.000 1.178 24 Y CA 1.866 59.412 58.100 -0.924 0.000 1.146 24 Y CB -1.127 36.719 38.460 -1.024 0.000 0.968 24 Y HN 0.176 nan 8.280 nan 0.000 0.504 25 P HA -0.111 nan 4.420 nan 0.000 0.229 25 P C 1.010 178.180 177.300 -0.217 0.000 1.160 25 P CA 1.213 64.140 63.100 -0.288 0.000 0.777 25 P CB -0.019 31.602 31.700 -0.131 0.000 0.814 26 Q N -0.171 119.507 119.800 -0.202 0.000 2.297 26 Q HA -0.117 4.224 4.340 0.002 0.000 0.208 26 Q C 0.470 176.421 176.000 -0.082 0.000 0.981 26 Q CA 0.966 56.689 55.803 -0.133 0.000 0.876 26 Q CB -0.582 28.078 28.738 -0.129 0.000 0.921 26 Q HN -0.182 nan 8.270 nan 0.000 0.446 27 R N -0.591 119.849 120.500 -0.099 0.000 3.651 27 R HA -0.138 4.203 4.340 0.002 0.000 0.292 27 R C -1.166 175.096 176.300 -0.064 0.000 1.161 27 R CA 0.820 56.889 56.100 -0.051 0.000 0.787 27 R CB -1.695 28.581 30.300 -0.040 0.000 1.249 27 R HN 0.141 nan 8.270 nan 0.000 0.476 28 K N -0.438 119.872 120.400 -0.150 0.000 2.328 28 K HA 0.518 4.839 4.320 0.002 0.000 0.246 28 K C -2.482 173.745 176.600 -0.621 0.000 0.955 28 K CA -2.234 53.757 56.287 -0.494 0.000 0.817 28 K CB 1.716 34.073 32.500 -0.237 0.000 1.208 28 K HN -0.249 nan 8.250 nan 0.000 0.432 29 P HA 0.050 nan 4.420 nan 0.000 0.267 29 P C -0.954 176.216 177.300 -0.217 0.000 1.201 29 P CA -0.166 62.523 63.100 -0.686 0.000 0.775 29 P CB 0.363 31.612 31.700 -0.753 0.000 0.854 30 L N 3.050 124.269 121.223 -0.007 0.000 2.666 30 L HA 0.524 4.865 4.340 0.002 0.000 0.259 30 L C -1.632 175.323 176.870 0.142 0.000 0.919 30 L CA -0.970 53.940 54.840 0.117 0.000 0.927 30 L CB 1.549 43.758 42.059 0.250 0.000 1.423 30 L HN 0.209 nan 8.230 nan 0.000 0.426 31 V N 5.130 125.099 119.914 0.092 0.000 2.483 31 V HA 0.709 4.830 4.120 0.002 0.000 0.295 31 V C -0.994 175.155 176.094 0.092 0.000 1.035 31 V CA -0.454 61.897 62.300 0.085 0.000 0.896 31 V CB 1.603 33.452 31.823 0.044 0.000 0.986 31 V HN 0.784 nan 8.190 nan 0.000 0.447 32 L N 5.668 126.947 121.223 0.093 0.000 2.296 32 L HA 0.646 4.987 4.340 0.002 0.000 0.286 32 L C 0.186 177.084 176.870 0.046 0.000 1.023 32 L CA -0.488 54.403 54.840 0.083 0.000 0.812 32 L CB 1.473 43.602 42.059 0.116 0.000 1.223 32 L HN 0.696 nan 8.230 nan 0.000 0.421 33 E N 1.575 121.796 120.200 0.036 0.000 2.248 33 E HA 0.381 4.732 4.350 0.002 0.000 0.272 33 E C 0.621 177.226 176.600 0.008 0.000 1.008 33 E CA -0.385 56.024 56.400 0.016 0.000 0.856 33 E CB 1.572 31.281 29.700 0.015 0.000 1.120 33 E HN 0.828 nan 8.360 nan 0.000 0.397 34 G N 2.011 110.806 108.800 -0.009 0.000 2.249 34 G HA2 -0.288 3.673 3.960 0.002 0.000 0.273 34 G HA3 -0.288 3.673 3.960 0.002 0.000 0.273 34 G C 0.019 174.904 174.900 -0.024 0.000 1.036 34 G CA 0.099 45.189 45.100 -0.017 0.000 0.824 34 G HN 0.416 nan 8.290 nan 0.000 0.504 35 I N 0.253 120.801 120.570 -0.037 0.000 2.472 35 I HA 0.169 4.340 4.170 0.002 0.000 0.290 35 I C 0.561 176.627 176.117 -0.086 0.000 1.016 35 I CA -0.607 60.658 61.300 -0.058 0.000 1.348 35 I CB 0.971 38.919 38.000 -0.086 0.000 1.417 35 I HN 0.087 nan 8.210 nan 0.000 0.521 36 D N 6.435 126.782 120.400 -0.089 0.000 2.346 36 D HA 0.005 4.646 4.640 0.002 0.000 0.267 36 D C 0.465 176.686 176.300 -0.131 0.000 1.320 36 D CA 0.061 54.000 54.000 -0.101 0.000 0.951 36 D CB 0.715 41.461 40.800 -0.091 0.000 1.079 36 D HN 0.216 nan 8.370 nan 0.000 0.509 37 L N 3.133 124.271 121.223 -0.143 0.000 2.591 37 L HA 0.321 4.662 4.340 0.002 0.000 0.228 37 L C 1.505 178.260 176.870 -0.191 0.000 1.133 37 L CA 0.798 55.537 54.840 -0.169 0.000 0.880 37 L CB -1.102 40.845 42.059 -0.187 0.000 1.033 37 L HN 0.749 nan 8.230 nan 0.000 0.450 38 G N 0.252 108.951 108.800 -0.169 0.000 2.728 38 G HA2 -0.189 3.772 3.960 0.002 0.000 0.294 38 G HA3 -0.189 3.772 3.960 0.002 0.000 0.294 38 G C -1.895 172.883 174.900 -0.202 0.000 1.342 38 G CA -0.195 44.802 45.100 -0.171 0.000 0.866 38 G HN 0.043 nan 8.290 nan 0.000 0.534 39 P HA 0.006 nan 4.420 nan 0.000 0.237 39 P C 2.163 179.270 177.300 -0.322 0.000 1.178 39 P CA 1.686 64.670 63.100 -0.193 0.000 0.766 39 P CB -0.631 30.997 31.700 -0.121 0.000 0.876 40 C N -1.933 117.053 119.300 -0.524 0.000 2.401 40 C HA -0.147 4.314 4.460 0.002 0.000 0.276 40 C C 2.682 177.209 174.990 -0.771 0.000 1.233 40 C CA 1.465 59.805 59.018 -1.129 0.000 1.753 40 C CB -2.698 23.963 27.740 -1.798 0.000 2.029 40 C HN 0.207 nan 8.230 nan 0.000 0.478 41 T N 1.097 115.366 114.554 -0.475 0.000 2.867 41 T HA -0.108 4.243 4.350 0.002 0.000 0.268 41 T C 2.007 176.608 174.700 -0.164 0.000 1.057 41 T CA 2.253 64.186 62.100 -0.278 0.000 1.136 41 T CB -0.410 68.333 68.868 -0.209 0.000 0.874 41 T HN 0.898 nan 8.240 nan 0.000 0.466 42 S N -0.490 115.110 115.700 -0.166 0.000 2.483 42 S HA 0.212 4.683 4.470 0.002 0.000 0.221 42 S C 1.889 176.428 174.600 -0.101 0.000 1.030 42 S CA -0.047 58.093 58.200 -0.101 0.000 0.925 42 S CB -0.052 63.098 63.200 -0.083 0.000 0.795 42 S HN 0.440 nan 8.310 nan 0.000 0.511 43 K N 0.039 120.332 120.400 -0.179 0.000 2.076 43 K HA 0.068 4.389 4.320 0.002 0.000 0.204 43 K C -0.034 176.447 176.600 -0.198 0.000 1.051 43 K CA 0.568 56.692 56.287 -0.272 0.000 0.949 43 K CB -0.121 32.098 32.500 -0.469 0.000 0.726 43 K HN 0.373 nan 8.250 nan 0.000 0.443 44 W N 3.840 124.965 121.300 -0.292 0.000 1.160 44 W HA 0.013 4.674 4.660 0.002 0.000 0.525 44 W C 0.480 177.029 176.519 0.050 0.000 0.583 44 W CA -0.277 57.007 57.345 -0.101 0.000 2.494 44 W CB -1.793 27.684 29.460 0.028 0.000 1.262 44 W HN 0.041 nan 8.180 nan 0.000 0.206 45 T N -2.838 111.860 114.554 0.242 0.000 2.828 45 T HA 0.148 4.499 4.350 0.002 0.000 0.290 45 T C 1.265 176.104 174.700 0.232 0.000 1.019 45 T CA -0.129 62.105 62.100 0.224 0.000 1.031 45 T CB 1.859 70.824 68.868 0.161 0.000 1.001 45 T HN 0.130 nan 8.240 nan 0.000 0.531 46 V N 0.246 120.267 119.914 0.178 0.000 2.392 46 V HA -0.136 3.985 4.120 0.002 0.000 0.249 46 V C 2.008 178.133 176.094 0.052 0.000 1.059 46 V CA 2.555 64.907 62.300 0.087 0.000 1.051 46 V CB -1.222 30.543 31.823 -0.096 0.000 0.658 46 V HN 0.980 nan 8.190 nan 0.000 0.455 47 D N -1.180 119.262 120.400 0.070 0.000 2.117 47 D HA -0.207 4.434 4.640 0.002 0.000 0.197 47 D C 1.893 178.253 176.300 0.100 0.000 0.987 47 D CA 1.930 55.967 54.000 0.062 0.000 0.829 47 D CB -0.329 40.511 40.800 0.067 0.000 0.961 47 D HN 0.729 nan 8.370 nan 0.000 0.460 48 Y N 0.435 120.753 120.300 0.031 0.000 2.242 48 Y HA -0.037 4.514 4.550 0.002 0.000 0.291 48 Y C 1.865 177.755 175.900 -0.016 0.000 1.137 48 Y CA 1.201 59.320 58.100 0.031 0.000 1.181 48 Y CB -0.078 38.434 38.460 0.088 0.000 0.989 48 Y HN -0.009 nan 8.280 nan 0.000 0.527 49 L N -1.152 120.173 121.223 0.170 0.000 2.109 49 L HA -0.173 4.168 4.340 0.002 0.000 0.207 49 L C 2.435 179.325 176.870 0.034 0.000 1.086 49 L CA 1.208 56.076 54.840 0.047 0.000 0.760 49 L CB -0.587 41.483 42.059 0.019 0.000 0.910 49 L HN 0.134 nan 8.230 nan 0.000 0.437 50 S N -0.506 115.189 115.700 -0.008 0.000 2.359 50 S HA -0.290 4.181 4.470 0.002 0.000 0.224 50 S C 1.783 176.374 174.600 -0.015 0.000 1.035 50 S CA 1.463 59.651 58.200 -0.019 0.000 1.018 50 S CB -0.292 62.877 63.200 -0.051 0.000 0.876 50 S HN 0.422 nan 8.310 nan 0.000 0.448 51 Q N 0.656 120.413 119.800 -0.072 0.000 1.916 51 Q HA -0.075 4.266 4.340 0.002 0.000 0.203 51 Q C 2.178 178.075 176.000 -0.172 0.000 0.983 51 Q CA 1.595 57.327 55.803 -0.119 0.000 0.846 51 Q CB -0.218 28.432 28.738 -0.147 0.000 0.909 51 Q HN 0.377 nan 8.270 nan 0.000 0.427 52 V N 0.572 120.283 119.914 -0.338 0.000 2.720 52 V HA -0.156 3.965 4.120 0.002 0.000 0.256 52 V C 2.114 178.084 176.094 -0.207 0.000 1.082 52 V CA 1.640 63.735 62.300 -0.341 0.000 1.101 52 V CB -0.885 30.548 31.823 -0.649 0.000 0.693 52 V HN 0.609 nan 8.190 nan 0.000 0.479 53 G N -0.779 107.916 108.800 -0.174 0.000 2.408 53 G HA2 0.366 4.327 3.960 0.002 0.000 0.215 53 G HA3 0.366 4.327 3.960 0.002 0.000 0.215 53 G C 0.906 175.743 174.900 -0.105 0.000 1.156 53 G CA 0.963 45.916 45.100 -0.245 0.000 0.793 53 G HN 1.009 nan 8.290 nan 0.000 0.535 54 G N -0.403 108.416 108.800 0.032 0.000 2.545 54 G HA2 -0.157 3.804 3.960 0.002 0.000 0.216 54 G HA3 -0.157 3.804 3.960 0.002 0.000 0.216 54 G C 0.162 175.136 174.900 0.123 0.000 1.314 54 G CA 0.150 45.275 45.100 0.042 0.000 0.906 54 G HN 0.367 nan 8.290 nan 0.000 0.563 55 K N 0.007 120.455 120.400 0.081 0.000 2.506 55 K HA 0.184 4.505 4.320 0.002 0.000 0.204 55 K C 0.705 177.360 176.600 0.091 0.000 1.045 55 K CA -0.213 56.129 56.287 0.093 0.000 1.074 55 K CB 0.825 33.351 32.500 0.044 0.000 0.842 55 K HN 0.506 nan 8.250 nan 0.000 0.514 56 K N 2.940 123.387 120.400 0.080 0.000 2.440 56 K HA -0.111 4.210 4.320 0.002 0.000 0.275 56 K C -0.281 176.386 176.600 0.111 0.000 1.082 56 K CA 0.352 56.660 56.287 0.035 0.000 1.135 56 K CB 0.257 32.711 32.500 -0.077 0.000 0.864 56 K HN 0.090 nan 8.250 nan 0.000 0.479 57 E N 3.554 123.797 120.200 0.072 0.000 2.376 57 E HA 0.099 4.450 4.350 0.002 0.000 0.266 57 E C -0.786 175.879 176.600 0.107 0.000 1.009 57 E CA -0.646 55.812 56.400 0.096 0.000 0.902 57 E CB 0.667 30.407 29.700 0.066 0.000 0.972 57 E HN 0.409 nan 8.360 nan 0.000 0.439 58 V N 1.433 121.440 119.914 0.154 0.000 2.823 58 V HA 0.482 4.603 4.120 0.002 0.000 0.312 58 V C -0.377 175.804 176.094 0.144 0.000 1.072 58 V CA -1.205 61.196 62.300 0.169 0.000 0.937 58 V CB 1.646 33.637 31.823 0.279 0.000 1.013 58 V HN 0.660 nan 8.190 nan 0.000 0.430 59 K N 2.471 122.944 120.400 0.120 0.000 2.298 59 K HA 0.662 4.983 4.320 0.002 0.000 0.280 59 K C -1.223 175.483 176.600 0.176 0.000 1.032 59 K CA -0.354 55.999 56.287 0.111 0.000 0.958 59 K CB 0.914 33.446 32.500 0.054 0.000 0.978 59 K HN 0.803 nan 8.250 nan 0.000 0.472 60 I N 2.404 123.099 120.570 0.210 0.000 2.865 60 I HA 0.199 4.370 4.170 0.002 0.000 0.302 60 I C -1.196 175.125 176.117 0.341 0.000 1.140 60 I CA -0.970 60.506 61.300 0.293 0.000 1.021 60 I CB 1.929 40.105 38.000 0.293 0.000 1.233 60 I HN 0.721 nan 8.210 nan 0.000 0.427 61 H N 3.979 123.234 119.070 0.308 0.000 2.467 61 H HA 0.583 5.140 4.556 0.002 0.000 0.326 61 H C -0.905 174.536 175.328 0.188 0.000 1.094 61 H CA -0.398 55.818 56.048 0.280 0.000 1.253 61 H CB 1.564 31.467 29.762 0.235 0.000 1.439 61 H HN 0.084 nan 8.280 nan 0.000 0.479 62 V N 2.299 122.341 119.914 0.212 0.000 2.495 62 V HA 0.775 4.896 4.120 0.002 0.000 0.298 62 V C -0.207 175.935 176.094 0.080 0.000 1.031 62 V CA -0.692 61.620 62.300 0.020 0.000 0.871 62 V CB 1.505 33.318 31.823 -0.016 0.000 0.988 62 V HN 0.968 nan 8.190 nan 0.000 0.432 63 A N 3.180 125.998 122.820 -0.003 0.000 2.449 63 A HA 0.832 5.153 4.320 0.002 0.000 0.302 63 A C 0.409 177.997 177.584 0.006 0.000 1.048 63 A CA 0.065 52.143 52.037 0.068 0.000 0.708 63 A CB 1.955 21.020 19.000 0.109 0.000 1.274 63 A HN 1.206 nan 8.150 nan 0.000 0.410 64 A N 0.990 123.828 122.820 0.029 0.000 2.238 64 A HA 0.475 4.796 4.320 0.002 0.000 0.210 64 A C 0.573 178.166 177.584 0.014 0.000 1.179 64 A CA 1.115 53.155 52.037 0.005 0.000 0.827 64 A CB -0.518 18.485 19.000 0.005 0.000 0.856 64 A HN 1.950 nan 8.150 nan 0.000 0.488 65 V N -5.056 114.878 119.914 0.033 0.000 2.733 65 V HA 0.740 4.861 4.120 0.002 0.000 0.306 65 V C 0.934 177.052 176.094 0.040 0.000 1.084 65 V CA -0.686 61.634 62.300 0.033 0.000 0.905 65 V CB 0.431 32.274 31.823 0.034 0.000 1.010 65 V HN 0.400 nan 8.190 nan 0.000 0.424 66 A N 2.335 125.175 122.820 0.033 0.000 1.894 66 A HA -0.258 4.063 4.320 0.002 0.000 0.220 66 A C 1.464 179.065 177.584 0.029 0.000 1.237 66 A CA 2.316 54.371 52.037 0.029 0.000 0.660 66 A CB -0.655 18.362 19.000 0.028 0.000 0.835 66 A HN 1.055 nan 8.150 nan 0.000 0.461 67 Q N 0.477 120.300 119.800 0.037 0.000 2.641 67 Q HA 0.348 4.689 4.340 0.002 0.000 0.225 67 Q C -0.314 175.739 176.000 0.088 0.000 1.309 67 Q CA -0.315 55.519 55.803 0.051 0.000 0.935 67 Q CB -0.237 28.522 28.738 0.036 0.000 1.557 67 Q HN 0.607 nan 8.270 nan 0.000 0.563 68 M N 1.531 121.201 119.600 0.117 0.000 2.250 68 M HA 0.035 4.516 4.480 0.002 0.000 0.325 68 M C -0.117 176.357 176.300 0.291 0.000 1.084 68 M CA 0.871 56.298 55.300 0.211 0.000 1.161 68 M CB 0.446 33.141 32.600 0.158 0.000 1.481 68 M HN 0.412 nan 8.290 nan 0.000 0.449 69 D N 1.128 121.702 120.400 0.289 0.000 2.990 69 D HA 0.189 4.830 4.640 0.002 0.000 0.227 69 D C -0.579 175.751 176.300 0.049 0.000 1.249 69 D CA -0.475 53.570 54.000 0.075 0.000 0.891 69 D CB 1.072 41.867 40.800 -0.008 0.000 1.647 69 D HN 0.447 nan 8.370 nan 0.000 0.530 70 F N 2.951 122.756 119.950 -0.241 0.000 2.530 70 F HA 0.257 4.785 4.527 0.002 0.000 0.292 70 F C 2.111 177.816 175.800 -0.159 0.000 1.109 70 F CA 0.698 58.538 58.000 -0.267 0.000 1.450 70 F CB -1.079 37.577 39.000 -0.574 0.000 1.114 70 F HN 0.270 nan 8.300 nan 0.000 0.560 71 I N 1.558 121.569 120.570 -0.931 0.000 2.113 71 I HA -0.087 4.084 4.170 0.002 0.000 0.238 71 I C 2.687 178.671 176.117 -0.221 0.000 1.070 71 I CA 2.849 63.827 61.300 -0.538 0.000 1.332 71 I CB -1.632 36.029 38.000 -0.565 0.000 1.044 71 I HN 0.522 nan 8.210 nan 0.000 0.402 72 S N -0.710 114.870 115.700 -0.199 0.000 2.527 72 S HA 0.187 4.658 4.470 0.002 0.000 0.222 72 S C 1.304 175.846 174.600 -0.096 0.000 0.985 72 S CA 0.892 59.024 58.200 -0.113 0.000 0.921 72 S CB -0.257 62.891 63.200 -0.087 0.000 0.772 72 S HN 1.084 nan 8.310 nan 0.000 0.529 73 K N 2.036 122.382 120.400 -0.090 0.000 4.418 73 K HA -0.167 4.154 4.320 0.002 0.000 0.285 73 K C -0.203 176.296 176.600 -0.167 0.000 0.874 73 K CA 0.903 57.093 56.287 -0.161 0.000 0.844 73 K CB -2.033 30.309 32.500 -0.263 0.000 1.691 73 K HN 0.643 nan 8.250 nan 0.000 0.433 74 N N 2.083 120.808 118.700 0.042 0.000 2.322 74 N HA 0.172 4.913 4.740 0.002 0.000 0.216 74 N C -0.239 175.366 175.510 0.159 0.000 1.144 74 N CA 0.110 53.199 53.050 0.064 0.000 0.830 74 N CB -0.187 38.351 38.487 0.084 0.000 1.034 74 N HN 0.386 nan 8.380 nan 0.000 0.484 75 F N -1.654 118.285 119.950 -0.018 0.000 2.613 75 F HA 0.781 5.309 4.527 0.002 0.000 0.314 75 F C -0.915 174.807 175.800 -0.129 0.000 1.075 75 F CA -1.891 56.090 58.000 -0.032 0.000 0.945 75 F CB 1.138 40.167 39.000 0.048 0.000 1.310 75 F HN -0.120 nan 8.300 nan 0.000 0.467 76 V N -0.045 119.835 119.914 -0.056 0.000 2.483 76 V HA 0.508 4.629 4.120 0.002 0.000 0.297 76 V C -1.157 174.859 176.094 -0.131 0.000 1.027 76 V CA -1.024 61.154 62.300 -0.204 0.000 0.855 76 V CB 0.546 32.302 31.823 -0.111 0.000 0.995 76 V HN 0.800 nan 8.190 nan 0.000 0.424 77 Y N 4.793 125.088 120.300 -0.008 0.000 2.987 77 Y HA 0.427 4.978 4.550 0.002 0.000 0.339 77 Y C 1.030 176.839 175.900 -0.152 0.000 1.272 77 Y CA 0.696 58.761 58.100 -0.057 0.000 1.562 77 Y CB 0.136 38.562 38.460 -0.056 0.000 1.253 77 Y HN 0.684 nan 8.280 nan 0.000 0.604 78 R N -0.109 120.385 120.500 -0.010 0.000 2.781 78 R HA 0.572 4.913 4.340 0.002 0.000 0.268 78 R C -0.778 175.482 176.300 -0.068 0.000 1.047 78 R CA -0.787 55.149 56.100 -0.274 0.000 0.925 78 R CB 1.363 31.093 30.300 -0.949 0.000 1.246 78 R HN 0.670 nan 8.270 nan 0.000 0.456 79 T N -1.641 112.894 114.554 -0.031 0.000 2.916 79 T HA 0.839 5.190 4.350 0.002 0.000 0.292 79 T C -0.315 174.521 174.700 0.227 0.000 1.055 79 T CA -0.728 61.436 62.100 0.107 0.000 1.009 79 T CB 1.643 70.564 68.868 0.088 0.000 1.118 79 T HN 0.310 nan 8.240 nan 0.000 0.497 80 L N 0.807 122.147 121.223 0.196 0.000 2.540 80 L HA 0.555 4.896 4.340 0.002 0.000 0.256 80 L C -2.799 174.150 176.870 0.131 0.000 1.001 80 L CA -2.762 52.186 54.840 0.180 0.000 0.843 80 L CB 3.176 45.336 42.059 0.168 0.000 1.436 80 L HN 0.465 nan 8.230 nan 0.000 0.410 81 P HA 0.086 nan 4.420 nan 0.000 0.271 81 P C 0.322 177.690 177.300 0.113 0.000 1.220 81 P CA 0.010 63.172 63.100 0.104 0.000 0.768 81 P CB 0.406 32.142 31.700 0.060 0.000 0.848 82 F N 4.689 124.651 119.950 0.021 0.000 2.037 82 F HA -0.397 4.131 4.527 0.002 0.000 0.296 82 F C 2.016 177.777 175.800 -0.064 0.000 1.132 82 F CA 2.555 60.547 58.000 -0.013 0.000 1.211 82 F CB -0.390 38.618 39.000 0.014 0.000 0.951 82 F HN 0.414 nan 8.300 nan 0.000 0.503 83 D N -0.259 120.172 120.400 0.053 0.000 2.157 83 D HA -0.301 4.340 4.640 0.002 0.000 0.191 83 D C 1.918 178.108 176.300 -0.183 0.000 1.004 83 D CA 1.871 55.817 54.000 -0.091 0.000 0.854 83 D CB -1.104 39.694 40.800 -0.004 0.000 0.936 83 D HN 0.492 nan 8.370 nan 0.000 0.446 84 Q N -0.038 119.686 119.800 -0.126 0.000 2.079 84 Q HA -0.084 4.257 4.340 0.002 0.000 0.200 84 Q C 2.542 178.405 176.000 -0.228 0.000 0.974 84 Q CA 0.595 56.311 55.803 -0.145 0.000 0.840 84 Q CB -0.261 28.424 28.738 -0.089 0.000 0.898 84 Q HN 0.369 nan 8.270 nan 0.000 0.430 85 L N 0.269 121.345 121.223 -0.244 0.000 1.970 85 L HA -0.184 4.157 4.340 0.002 0.000 0.212 85 L C 2.263 178.932 176.870 -0.335 0.000 1.071 85 L CA 1.659 56.324 54.840 -0.292 0.000 0.751 85 L CB -0.999 40.935 42.059 -0.209 0.000 0.889 85 L HN -0.054 nan 8.230 nan 0.000 0.432 86 V N 0.006 119.653 119.914 -0.445 0.000 2.233 86 V HA -0.453 3.668 4.120 0.002 0.000 0.252 86 V C 2.670 178.595 176.094 -0.282 0.000 1.063 86 V CA 2.515 64.615 62.300 -0.332 0.000 1.032 86 V CB -1.056 30.517 31.823 -0.416 0.000 0.645 86 V HN 0.635 nan 8.190 nan 0.000 0.446 87 Q N -0.726 118.913 119.800 -0.269 0.000 2.096 87 Q HA -0.248 4.093 4.340 0.002 0.000 0.208 87 Q C 2.540 178.407 176.000 -0.222 0.000 0.993 87 Q CA 1.985 57.650 55.803 -0.229 0.000 0.862 87 Q CB -0.245 28.394 28.738 -0.166 0.000 0.915 87 Q HN 0.602 nan 8.270 nan 0.000 0.416 88 R N -0.250 120.097 120.500 -0.255 0.000 2.092 88 R HA -0.029 4.312 4.340 0.002 0.000 0.231 88 R C 2.221 178.467 176.300 -0.091 0.000 1.119 88 R CA 1.059 57.024 56.100 -0.226 0.000 0.970 88 R CB -0.451 29.454 30.300 -0.659 0.000 0.864 88 R HN 0.210 nan 8.270 nan 0.000 0.440 89 A N 1.481 124.221 122.820 -0.134 0.000 2.024 89 A HA -0.066 4.255 4.320 0.002 0.000 0.220 89 A C 2.208 179.818 177.584 0.044 0.000 1.164 89 A CA 1.702 53.822 52.037 0.138 0.000 0.643 89 A CB -0.310 18.870 19.000 0.299 0.000 0.806 89 A HN 0.376 nan 8.150 nan 0.000 0.451 90 A N -0.861 121.717 122.820 -0.404 0.000 2.218 90 A HA 0.253 4.574 4.320 0.002 0.000 0.209 90 A C 0.825 178.261 177.584 -0.248 0.000 1.168 90 A CA 0.038 51.660 52.037 -0.692 0.000 0.804 90 A CB -0.023 18.271 19.000 -1.178 0.000 0.834 90 A HN 0.597 nan 8.150 nan 0.000 0.482 91 E N -1.554 118.583 120.200 -0.105 0.000 2.312 91 E HA 0.483 4.833 4.350 0.002 0.000 0.259 91 E C 1.244 177.801 176.600 -0.073 0.000 1.122 91 E CA 0.359 56.708 56.400 -0.085 0.000 0.922 91 E CB 0.631 30.274 29.700 -0.094 0.000 1.109 91 E HN 0.332 nan 8.360 nan 0.000 0.442 92 E N 0.838 120.951 120.200 -0.145 0.000 2.134 92 E HA 0.109 4.460 4.350 0.002 0.000 0.194 92 E C 0.882 177.275 176.600 -0.344 0.000 0.937 92 E CA 0.938 57.255 56.400 -0.138 0.000 0.874 92 E CB -0.428 29.232 29.700 -0.066 0.000 0.853 92 E HN 0.408 nan 8.360 nan 0.000 0.471 93 K N 1.429 121.627 120.400 -0.336 0.000 2.090 93 K HA 0.598 4.919 4.320 0.002 0.000 0.249 93 K C -0.438 175.837 176.600 -0.542 0.000 0.995 93 K CA -0.188 55.888 56.287 -0.352 0.000 0.914 93 K CB 0.312 32.735 32.500 -0.128 0.000 1.057 93 K HN 0.587 nan 8.250 nan 0.000 0.462 94 H N 0.342 119.489 119.070 0.129 0.000 2.782 94 H HA 0.385 4.942 4.556 0.001 0.000 0.347 94 H C 1.228 176.737 175.328 0.302 0.000 1.038 94 H CA -0.231 55.950 56.048 0.222 0.000 1.255 94 H CB 1.661 31.627 29.762 0.341 0.000 1.623 94 H HN 0.801 nan 8.280 nan 0.000 0.525 95 K N 2.522 123.080 120.400 0.263 0.000 1.963 95 K HA -0.020 4.301 4.320 0.002 0.000 0.216 95 K C 1.069 177.693 176.600 0.041 0.000 1.045 95 K CA 1.847 58.218 56.287 0.141 0.000 0.954 95 K CB -0.745 31.782 32.500 0.045 0.000 0.732 95 K HN 0.776 nan 8.250 nan 0.000 0.442 96 E N -0.388 119.779 120.200 -0.055 0.000 2.250 96 E HA 0.687 5.038 4.350 0.002 0.000 0.269 96 E C -0.153 176.326 176.600 -0.201 0.000 1.018 96 E CA -0.362 55.842 56.400 -0.328 0.000 0.873 96 E CB 0.316 29.855 29.700 -0.269 0.000 1.134 96 E HN 1.044 nan 8.360 nan 0.000 0.403 97 F N -2.859 117.013 119.950 -0.130 0.000 2.746 97 F HA 0.522 5.050 4.527 0.001 0.000 0.311 97 F C -0.253 175.448 175.800 -0.164 0.000 1.135 97 F CA -1.704 56.210 58.000 -0.144 0.000 0.954 97 F CB 0.252 39.259 39.000 0.012 0.000 1.276 97 F HN 0.300 nan 8.300 nan 0.000 0.440 98 F N 0.668 120.822 119.950 0.341 0.000 2.456 98 F HA 0.176 4.704 4.527 0.001 0.000 0.298 98 F C 1.563 177.513 175.800 0.250 0.000 1.104 98 F CA 1.273 59.407 58.000 0.223 0.000 1.435 98 F CB -0.043 39.048 39.000 0.153 0.000 1.078 98 F HN 0.343 nan 8.300 nan 0.000 0.546 99 V N -3.373 116.816 119.914 0.459 0.000 3.273 99 V HA 0.191 4.312 4.120 0.002 0.000 0.208 99 V C -0.035 176.090 176.094 0.053 0.000 1.464 99 V CA 0.503 62.951 62.300 0.246 0.000 1.270 99 V CB 0.743 32.644 31.823 0.131 0.000 1.161 99 V HN 0.051 nan 8.190 nan 0.000 0.512 100 S N -0.177 115.377 115.700 -0.244 0.000 2.537 100 S HA 0.315 4.786 4.470 0.002 0.000 0.270 100 S C 0.577 174.534 174.600 -1.072 0.000 1.142 100 S CA 0.250 58.087 58.200 -0.604 0.000 0.870 100 S CB 2.079 65.134 63.200 -0.241 0.000 1.112 100 S HN 0.587 nan 8.310 nan 0.000 0.466 101 E N 1.478 120.961 120.200 -1.195 0.000 2.209 101 E HA -0.156 4.195 4.350 0.002 0.000 0.196 101 E C 0.135 176.681 176.600 -0.090 0.000 0.993 101 E CA 1.667 57.660 56.400 -0.680 0.000 0.819 101 E CB -0.143 29.401 29.700 -0.259 0.000 0.745 101 E HN 0.542 nan 8.360 nan 0.000 0.477 102 D N 1.260 121.603 120.400 -0.095 0.000 2.395 102 D HA 0.013 4.654 4.640 0.002 0.000 0.213 102 D C -0.254 176.109 176.300 0.105 0.000 1.110 102 D CA 0.030 54.045 54.000 0.025 0.000 0.835 102 D CB 0.032 40.815 40.800 -0.028 0.000 0.965 102 D HN 0.529 nan 8.370 nan 0.000 0.505 103 E N 0.892 121.141 120.200 0.082 0.000 2.415 103 E HA 0.075 4.426 4.350 0.002 0.000 0.262 103 E C -0.020 176.578 176.600 -0.004 0.000 1.038 103 E CA -0.048 56.336 56.400 -0.027 0.000 0.921 103 E CB 0.894 30.504 29.700 -0.150 0.000 0.950 103 E HN -0.257 nan 8.360 nan 0.000 0.438 104 K N 2.300 122.656 120.400 -0.074 0.000 2.123 104 K HA 0.300 4.621 4.320 0.002 0.000 0.259 104 K C -1.003 175.518 176.600 -0.131 0.000 0.960 104 K CA -0.721 55.585 56.287 0.032 0.000 0.872 104 K CB 0.976 33.523 32.500 0.077 0.000 1.079 104 K HN 0.484 nan 8.250 nan 0.000 0.440 105 Y N 0.350 120.766 120.300 0.194 0.000 2.446 105 Y HA 0.333 4.884 4.550 0.001 0.000 0.338 105 Y C -0.544 175.523 175.900 0.279 0.000 1.055 105 Y CA -0.878 57.354 58.100 0.219 0.000 1.101 105 Y CB 1.428 39.995 38.460 0.179 0.000 1.221 105 Y HN 0.414 nan 8.280 nan 0.000 0.460 106 Y N 3.682 124.139 120.300 0.262 0.000 2.331 106 Y HA 0.536 5.087 4.550 0.001 0.000 0.326 106 Y C -1.912 174.135 175.900 0.244 0.000 1.020 106 Y CA -1.644 56.538 58.100 0.136 0.000 1.136 106 Y CB 1.131 39.510 38.460 -0.135 0.000 1.157 106 Y HN 0.596 nan 8.280 nan 0.000 0.444 107 L N 6.894 127.929 121.223 -0.314 0.000 2.309 107 L HA 0.677 5.018 4.340 0.002 0.000 0.282 107 L C -1.032 175.500 176.870 -0.562 0.000 1.036 107 L CA -0.442 54.267 54.840 -0.218 0.000 0.806 107 L CB 1.134 43.189 42.059 -0.006 0.000 1.220 107 L HN 0.681 nan 8.230 nan 0.000 0.429 108 R N 3.878 124.240 120.500 -0.231 0.000 2.545 108 R HA 0.226 4.567 4.340 0.002 0.000 0.289 108 R C -0.904 175.466 176.300 0.116 0.000 1.327 108 R CA -0.221 55.830 56.100 -0.081 0.000 1.040 108 R CB 1.105 31.390 30.300 -0.026 0.000 1.176 108 R HN 0.875 nan 8.270 nan 0.000 0.518 109 S N 4.280 120.094 115.700 0.190 0.000 2.953 109 S HA -0.050 4.421 4.470 0.002 0.000 0.348 109 S C 0.169 174.844 174.600 0.126 0.000 1.215 109 S CA 0.410 58.758 58.200 0.246 0.000 1.019 109 S CB -0.027 63.425 63.200 0.421 0.000 0.726 109 S HN 0.491 nan 8.310 nan 0.000 0.503 110 L N 4.090 125.356 121.223 0.072 0.000 2.333 110 L HA 0.641 4.982 4.340 0.002 0.000 0.269 110 L C 1.207 178.047 176.870 -0.050 0.000 1.010 110 L CA -0.892 53.925 54.840 -0.038 0.000 0.818 110 L CB 1.685 43.716 42.059 -0.047 0.000 1.306 110 L HN 0.798 nan 8.230 nan 0.000 0.430 111 G N -0.256 108.489 108.800 -0.093 0.000 2.699 111 G HA2 0.318 4.279 3.960 0.002 0.000 0.246 111 G HA3 0.318 4.279 3.960 0.002 0.000 0.246 111 G C 0.819 175.673 174.900 -0.076 0.000 1.219 111 G CA 0.433 45.483 45.100 -0.083 0.000 0.866 111 G HN 0.833 nan 8.290 nan 0.000 0.572 112 E N -0.544 119.612 120.200 -0.074 0.000 2.058 112 E HA -0.094 4.257 4.350 0.002 0.000 0.194 112 E C 1.007 177.579 176.600 -0.047 0.000 0.997 112 E CA 1.651 58.012 56.400 -0.065 0.000 0.801 112 E CB -0.170 29.491 29.700 -0.066 0.000 0.746 112 E HN 0.529 nan 8.360 nan 0.000 0.450 113 D N -1.191 119.184 120.400 -0.042 0.000 2.438 113 D HA 0.321 4.962 4.640 0.002 0.000 0.257 113 D C -2.232 174.050 176.300 -0.030 0.000 1.148 113 D CA -2.533 51.450 54.000 -0.028 0.000 0.902 113 D CB 1.624 42.413 40.800 -0.018 0.000 1.062 113 D HN -0.133 nan 8.370 nan 0.000 0.518 114 P HA -0.175 nan 4.420 nan 0.000 0.220 114 P C 1.426 178.729 177.300 0.004 0.000 1.144 114 P CA 1.301 64.372 63.100 -0.048 0.000 0.800 114 P CB 0.257 31.938 31.700 -0.032 0.000 0.772 115 R N -0.137 120.375 120.500 0.019 0.000 2.148 115 R HA 0.072 4.413 4.340 0.002 0.000 0.223 115 R C 2.135 178.455 176.300 0.033 0.000 1.088 115 R CA 2.111 58.234 56.100 0.038 0.000 0.985 115 R CB -1.751 28.567 30.300 0.030 0.000 0.880 115 R HN 0.418 nan 8.270 nan 0.000 0.451 116 K N -0.068 120.340 120.400 0.014 0.000 2.474 116 K HA 0.248 4.569 4.320 0.002 0.000 0.204 116 K C -0.365 176.233 176.600 -0.002 0.000 1.220 116 K CA 0.435 56.730 56.287 0.013 0.000 0.966 116 K CB 0.505 33.010 32.500 0.009 0.000 1.049 116 K HN 0.400 nan 8.250 nan 0.000 0.554 117 D N 0.930 121.315 120.400 -0.026 0.000 2.408 117 D HA 0.325 4.966 4.640 0.002 0.000 0.243 117 D C -0.062 176.181 176.300 -0.095 0.000 1.075 117 D CA -0.425 53.544 54.000 -0.051 0.000 0.832 117 D CB 1.803 42.573 40.800 -0.049 0.000 1.162 117 D HN 0.289 nan 8.370 nan 0.000 0.515 118 V N 0.172 120.001 119.914 -0.141 0.000 2.811 118 V HA 0.640 4.761 4.120 0.002 0.000 0.302 118 V C 0.549 176.548 176.094 -0.158 0.000 1.063 118 V CA -0.986 61.170 62.300 -0.241 0.000 1.088 118 V CB 0.689 32.181 31.823 -0.552 0.000 0.982 118 V HN 0.586 nan 8.190 nan 0.000 0.485 119 A N 3.244 125.984 122.820 -0.133 0.000 2.477 119 A HA 0.457 4.778 4.320 0.002 0.000 0.246 119 A C 0.132 177.741 177.584 0.042 0.000 1.078 119 A CA 0.202 52.218 52.037 -0.035 0.000 0.770 119 A CB 0.012 19.013 19.000 0.002 0.000 1.011 119 A HN 1.094 nan 8.150 nan 0.000 0.494 120 D N 2.214 122.676 120.400 0.103 0.000 2.616 120 D HA 0.287 4.928 4.640 0.002 0.000 0.238 120 D C 0.597 177.019 176.300 0.204 0.000 1.354 120 D CA -0.568 53.557 54.000 0.209 0.000 0.970 120 D CB 0.798 41.704 40.800 0.178 0.000 1.369 120 D HN 0.119 nan 8.370 nan 0.000 0.585 121 I N 3.371 124.127 120.570 0.311 0.000 2.194 121 I HA -0.199 3.972 4.170 0.002 0.000 0.246 121 I C 2.469 178.744 176.117 0.263 0.000 1.093 121 I CA 1.145 62.680 61.300 0.391 0.000 1.355 121 I CB -0.767 37.486 38.000 0.422 0.000 1.046 121 I HN 0.549 nan 8.210 nan 0.000 0.413 122 R N 1.148 121.744 120.500 0.159 0.000 2.122 122 R HA -0.231 4.110 4.340 0.002 0.000 0.236 122 R C 2.244 178.554 176.300 0.017 0.000 1.129 122 R CA 2.103 58.224 56.100 0.034 0.000 0.925 122 R CB -0.194 30.083 30.300 -0.038 0.000 0.850 122 R HN 0.286 nan 8.270 nan 0.000 0.431 123 K N -0.565 119.841 120.400 0.010 0.000 2.148 123 K HA -0.142 4.179 4.320 0.002 0.000 0.204 123 K C 2.092 178.635 176.600 -0.096 0.000 1.050 123 K CA 1.746 58.011 56.287 -0.036 0.000 0.942 123 K CB 0.106 32.588 32.500 -0.031 0.000 0.724 123 K HN 0.471 nan 8.250 nan 0.000 0.446 124 Q N -0.982 118.734 119.800 -0.140 0.000 2.378 124 Q HA 0.129 4.470 4.340 0.002 0.000 0.229 124 Q C -0.268 175.302 176.000 -0.717 0.000 0.882 124 Q CA 0.159 55.713 55.803 -0.414 0.000 0.936 124 Q CB 0.613 29.044 28.738 -0.512 0.000 1.092 124 Q HN 0.103 nan 8.270 nan 0.000 0.535 125 F N 0.600 120.526 119.950 -0.040 0.000 2.531 125 F HA 0.363 4.891 4.527 0.001 0.000 0.333 125 F C -2.114 173.670 175.800 -0.027 0.000 1.292 125 F CA -2.406 55.536 58.000 -0.096 0.000 1.184 125 F CB 1.354 40.267 39.000 -0.145 0.000 1.426 125 F HN -0.115 nan 8.300 nan 0.000 0.559 126 P HA -0.181 nan 4.420 nan 0.000 0.215 126 P C 1.909 179.248 177.300 0.064 0.000 1.157 126 P CA 1.138 64.262 63.100 0.040 0.000 0.868 126 P CB 0.434 32.128 31.700 -0.009 0.000 0.788 127 L N -1.386 119.872 121.223 0.060 0.000 2.046 127 L HA -0.121 4.220 4.340 0.002 0.000 0.208 127 L C 2.445 179.396 176.870 0.136 0.000 1.077 127 L CA 1.695 56.573 54.840 0.064 0.000 0.747 127 L CB -1.879 40.190 42.059 0.017 0.000 0.896 127 L HN -0.010 nan 8.230 nan 0.000 0.432 128 L N -0.919 120.396 121.223 0.154 0.000 2.027 128 L HA -0.191 4.150 4.340 0.002 0.000 0.206 128 L C 2.604 179.716 176.870 0.404 0.000 1.074 128 L CA 0.938 55.940 54.840 0.271 0.000 0.745 128 L CB -0.666 41.422 42.059 0.048 0.000 0.898 128 L HN 0.201 nan 8.230 nan 0.000 0.433 129 K N 0.947 121.513 120.400 0.277 0.000 2.173 129 K HA -0.188 4.133 4.320 0.002 0.000 0.207 129 K C 1.938 178.579 176.600 0.069 0.000 1.046 129 K CA 1.513 57.891 56.287 0.152 0.000 0.929 129 K CB -0.738 31.779 32.500 0.029 0.000 0.720 129 K HN 0.404 nan 8.250 nan 0.000 0.453 130 G N 1.110 109.971 108.800 0.102 0.000 2.469 130 G HA2 -0.238 3.723 3.960 0.002 0.000 0.220 130 G HA3 -0.238 3.723 3.960 0.002 0.000 0.220 130 G C 1.006 175.951 174.900 0.075 0.000 1.136 130 G CA 1.072 46.211 45.100 0.066 0.000 0.759 130 G HN 0.375 nan 8.290 nan 0.000 0.562 131 D N -0.531 119.986 120.400 0.194 0.000 2.340 131 D HA 0.160 4.801 4.640 0.002 0.000 0.220 131 D C 0.436 176.671 176.300 -0.109 0.000 1.039 131 D CA 0.099 54.159 54.000 0.101 0.000 0.866 131 D CB 0.791 41.770 40.800 0.298 0.000 0.913 131 D HN 0.384 nan 8.370 nan 0.000 0.523 132 I N 0.296 120.813 120.570 -0.089 0.000 2.534 132 I HA 0.188 4.359 4.170 0.002 0.000 0.288 132 I C -1.207 174.784 176.117 -0.210 0.000 1.077 132 I CA -0.818 60.371 61.300 -0.185 0.000 1.051 132 I CB 1.521 39.432 38.000 -0.148 0.000 1.234 132 I HN -0.395 nan 8.210 nan 0.000 0.425 133 K N 8.093 128.388 120.400 -0.174 0.000 2.296 133 K HA 0.347 4.668 4.320 0.002 0.000 0.257 133 K C -1.032 175.532 176.600 -0.059 0.000 1.088 133 K CA -0.598 55.583 56.287 -0.178 0.000 0.980 133 K CB 0.257 32.661 32.500 -0.160 0.000 1.430 133 K HN 0.289 nan 8.250 nan 0.000 0.441 134 F N 3.003 122.852 119.950 -0.168 0.000 2.579 134 F HA -0.033 4.495 4.527 0.002 0.000 0.397 134 F C -1.498 174.112 175.800 -0.316 0.000 1.027 134 F CA -2.102 55.790 58.000 -0.181 0.000 1.217 134 F CB -0.670 38.279 39.000 -0.085 0.000 0.986 134 F HN 0.357 nan 8.300 nan 0.000 0.551 135 P HA 0.176 nan 4.420 nan 0.000 0.262 135 P C -0.053 176.806 177.300 -0.735 0.000 1.199 135 P CA 0.235 62.904 63.100 -0.719 0.000 0.763 135 P CB 0.151 31.150 31.700 -1.170 0.000 0.790 136 E N 3.489 123.306 120.200 -0.639 0.000 1.852 136 E HA 0.089 4.440 4.350 0.002 0.000 0.276 136 E C -0.339 176.029 176.600 -0.386 0.000 1.163 136 E CA -0.076 55.979 56.400 -0.576 0.000 1.117 136 E CB -1.208 28.283 29.700 -0.349 0.000 1.124 136 E HN 0.327 nan 8.360 nan 0.000 0.458 137 F N 0.126 119.632 119.950 -0.740 0.000 2.706 137 F HA 0.329 4.857 4.527 0.002 0.000 0.313 137 F C -0.037 175.508 175.800 -0.426 0.000 1.096 137 F CA -1.183 56.518 58.000 -0.498 0.000 1.219 137 F CB -0.228 38.386 39.000 -0.643 0.000 1.051 137 F HN 0.512 nan 8.300 nan 0.000 0.568 138 F N -1.774 117.933 119.950 -0.405 0.000 2.650 138 F HA 0.621 5.149 4.527 0.002 0.000 0.320 138 F C -0.181 175.505 175.800 -0.189 0.000 1.091 138 F CA -2.066 55.656 58.000 -0.464 0.000 0.962 138 F CB 0.665 38.908 39.000 -1.262 0.000 1.363 138 F HN -0.459 nan 8.300 nan 0.000 0.482 139 K N 0.465 120.934 120.400 0.115 0.000 2.326 139 K HA 0.362 4.683 4.320 0.002 0.000 0.275 139 K C 1.200 177.908 176.600 0.181 0.000 1.018 139 K CA 0.591 56.933 56.287 0.092 0.000 0.962 139 K CB 1.168 33.757 32.500 0.147 0.000 0.953 139 K HN 0.893 nan 8.250 nan 0.000 0.475 140 E N 2.607 122.851 120.200 0.073 0.000 2.048 140 E HA -0.309 4.042 4.350 0.002 0.000 0.202 140 E C 2.195 178.946 176.600 0.252 0.000 1.021 140 E CA 2.394 58.872 56.400 0.130 0.000 0.825 140 E CB -1.332 28.391 29.700 0.039 0.000 0.756 140 E HN 0.784 nan 8.360 nan 0.000 0.454 141 E N 1.003 121.317 120.200 0.191 0.000 2.233 141 E HA -0.336 4.015 4.350 0.002 0.000 0.199 141 E C 1.963 178.719 176.600 0.259 0.000 1.004 141 E CA 1.912 58.429 56.400 0.196 0.000 0.819 141 E CB -0.942 28.847 29.700 0.147 0.000 0.738 141 E HN 0.900 nan 8.360 nan 0.000 0.478 142 Q N -1.583 118.412 119.800 0.326 0.000 2.392 142 Q HA 0.208 4.548 4.340 0.002 0.000 0.203 142 Q C 0.708 176.938 176.000 0.383 0.000 0.917 142 Q CA -0.337 55.674 55.803 0.346 0.000 0.939 142 Q CB -0.413 28.569 28.738 0.407 0.000 1.063 142 Q HN 0.536 nan 8.270 nan 0.000 0.516 143 F N 1.765 121.902 119.950 0.313 0.000 2.549 143 F HA -0.105 4.423 4.527 0.002 0.000 0.400 143 F C 0.507 176.442 175.800 0.224 0.000 1.011 143 F CA -0.207 57.939 58.000 0.243 0.000 1.148 143 F CB 0.395 39.582 39.000 0.312 0.000 0.993 143 F HN 0.051 nan 8.300 nan 0.000 0.540 144 F N 4.076 123.641 119.950 -0.640 0.000 2.453 144 F HA 0.310 4.838 4.527 0.002 0.000 0.284 144 F C 0.607 176.010 175.800 -0.662 0.000 1.065 144 F CA 0.912 58.630 58.000 -0.469 0.000 1.411 144 F CB 0.047 38.874 39.000 -0.287 0.000 1.131 144 F HN 0.440 nan 8.300 nan 0.000 0.582 145 S N -0.820 114.184 115.700 -1.160 0.000 2.587 145 S HA 0.560 5.031 4.470 0.002 0.000 0.269 145 S C -1.533 172.829 174.600 -0.396 0.000 1.154 145 S CA -0.161 57.617 58.200 -0.702 0.000 0.824 145 S CB 1.112 64.090 63.200 -0.370 0.000 1.118 145 S HN 0.493 nan 8.310 nan 0.000 0.462 146 S N 1.706 117.417 115.700 0.019 0.000 2.668 146 S HA 0.738 5.209 4.470 0.002 0.000 0.277 146 S C -1.502 173.127 174.600 0.049 0.000 1.170 146 S CA -0.505 57.720 58.200 0.042 0.000 0.994 146 S CB 1.099 64.461 63.200 0.270 0.000 1.051 146 S HN 0.692 nan 8.310 nan 0.000 0.484 147 V N 4.002 123.882 119.914 -0.058 0.000 2.680 147 V HA 0.571 4.692 4.120 0.002 0.000 0.309 147 V C -0.733 175.364 176.094 0.005 0.000 1.052 147 V CA -0.786 61.532 62.300 0.030 0.000 0.908 147 V CB 1.630 33.458 31.823 0.008 0.000 1.001 147 V HN 0.922 nan 8.190 nan 0.000 0.431 148 F N 4.145 124.170 119.950 0.124 0.000 2.412 148 F HA 0.541 5.069 4.527 0.002 0.000 0.348 148 F C 0.821 176.653 175.800 0.054 0.000 1.102 148 F CA -0.086 57.975 58.000 0.101 0.000 1.196 148 F CB 0.850 39.906 39.000 0.093 0.000 1.144 148 F HN 0.225 nan 8.300 nan 0.000 0.541 149 R N 5.954 126.600 120.500 0.244 0.000 2.451 149 R HA 0.551 4.892 4.340 0.002 0.000 0.307 149 R C -1.250 175.156 176.300 0.177 0.000 0.965 149 R CA -0.492 55.698 56.100 0.150 0.000 0.865 149 R CB 1.600 31.986 30.300 0.144 0.000 1.174 149 R HN 0.630 nan 8.270 nan 0.000 0.455 150 I N 1.649 122.282 120.570 0.105 0.000 2.534 150 I HA 0.358 4.529 4.170 0.002 0.000 0.288 150 I C -0.173 176.055 176.117 0.184 0.000 1.077 150 I CA -0.713 60.651 61.300 0.108 0.000 1.051 150 I CB 2.373 40.422 38.000 0.082 0.000 1.234 150 I HN 0.551 nan 8.210 nan 0.000 0.425 151 S N 2.676 118.494 115.700 0.197 0.000 2.564 151 S HA 0.568 5.039 4.470 0.002 0.000 0.274 151 S C -0.589 174.185 174.600 0.290 0.000 1.124 151 S CA -0.838 57.542 58.200 0.301 0.000 0.869 151 S CB 1.877 65.245 63.200 0.281 0.000 1.105 151 S HN 0.461 nan 8.310 nan 0.000 0.472 152 S N 2.679 118.576 115.700 0.329 0.000 2.585 152 S HA 0.435 4.906 4.470 0.002 0.000 0.273 152 S C -2.410 172.326 174.600 0.227 0.000 1.339 152 S CA -0.672 57.729 58.200 0.334 0.000 1.028 152 S CB -0.111 63.290 63.200 0.335 0.000 0.906 152 S HN 0.575 nan 8.310 nan 0.000 0.528 153 P HA 0.178 nan 4.420 nan 0.000 0.266 153 P C 0.821 178.184 177.300 0.105 0.000 1.195 153 P CA 0.693 63.882 63.100 0.148 0.000 0.768 153 P CB 0.145 31.933 31.700 0.147 0.000 0.838 154 G N 1.622 110.465 108.800 0.072 0.000 2.168 154 G HA2 -0.229 3.732 3.960 0.002 0.000 0.263 154 G HA3 -0.229 3.732 3.960 0.002 0.000 0.263 154 G C -0.028 174.895 174.900 0.038 0.000 0.977 154 G CA -0.395 44.736 45.100 0.052 0.000 0.659 154 G HN 0.570 nan 8.290 nan 0.000 0.533 155 L N 0.798 122.041 121.223 0.034 0.000 2.367 155 L HA 0.487 4.828 4.340 0.002 0.000 0.275 155 L C 0.364 177.201 176.870 -0.056 0.000 1.129 155 L CA 0.244 55.081 54.840 -0.006 0.000 0.839 155 L CB 1.298 43.353 42.059 -0.007 0.000 1.133 155 L HN 0.404 nan 8.230 nan 0.000 0.453 156 Q N 4.253 124.018 119.800 -0.059 0.000 2.425 156 Q HA 0.219 4.560 4.340 0.002 0.000 0.254 156 Q C -0.396 175.531 176.000 -0.122 0.000 1.032 156 Q CA -0.839 54.925 55.803 -0.066 0.000 0.798 156 Q CB 1.546 30.283 28.738 -0.001 0.000 1.210 156 Q HN 0.598 nan 8.270 nan 0.000 0.491 157 L N 3.824 124.881 121.223 -0.277 0.000 2.371 157 L HA 0.226 4.567 4.340 0.002 0.000 0.234 157 L C -0.593 176.191 176.870 -0.142 0.000 1.230 157 L CA 0.710 55.258 54.840 -0.487 0.000 0.825 157 L CB 0.215 41.889 42.059 -0.643 0.000 1.157 157 L HN 0.649 nan 8.230 nan 0.000 0.565 158 W N -1.501 119.827 121.300 0.047 0.000 2.736 158 W HA 0.645 5.306 4.660 0.001 0.000 0.355 158 W C -0.508 176.112 176.519 0.168 0.000 1.102 158 W CA -0.935 56.484 57.345 0.122 0.000 1.164 158 W CB -0.574 29.004 29.460 0.197 0.000 1.422 158 W HN 0.457 nan 8.180 nan 0.000 0.572 159 T N 3.435 118.249 114.554 0.433 0.000 2.769 159 T HA 0.188 4.539 4.350 0.002 0.000 0.293 159 T C -0.117 174.841 174.700 0.431 0.000 0.931 159 T CA 0.077 62.366 62.100 0.315 0.000 1.139 159 T CB -0.738 68.322 68.868 0.320 0.000 0.881 159 T HN 0.599 nan 8.240 nan 0.000 0.532 160 H N 1.223 120.421 119.070 0.213 0.000 2.977 160 H HA 0.545 5.102 4.556 0.002 0.000 0.350 160 H C -1.310 174.007 175.328 -0.019 0.000 1.238 160 H CA -1.174 54.977 56.048 0.172 0.000 1.124 160 H CB 1.187 31.004 29.762 0.091 0.000 1.866 160 H HN 0.634 nan 8.280 nan 0.000 0.550 161 Y N -0.281 119.997 120.300 -0.037 0.000 2.650 161 Y HA 0.667 5.218 4.550 0.002 0.000 0.331 161 Y C -1.211 174.734 175.900 0.076 0.000 1.082 161 Y CA -1.005 56.961 58.100 -0.224 0.000 1.171 161 Y CB 1.663 39.651 38.460 -0.788 0.000 1.326 161 Y HN 0.516 nan 8.280 nan 0.000 0.513 162 D N 0.072 120.524 120.400 0.086 0.000 2.547 162 D HA 0.308 4.949 4.640 0.002 0.000 0.231 162 D C -0.067 176.205 176.300 -0.047 0.000 1.099 162 D CA -0.576 53.383 54.000 -0.069 0.000 0.901 162 D CB 3.017 43.829 40.800 0.021 0.000 1.478 162 D HN 0.535 nan 8.370 nan 0.000 0.471 163 V N 0.477 120.284 119.914 -0.178 0.000 3.354 163 V HA 0.030 4.151 4.120 0.002 0.000 0.258 163 V C 0.917 176.951 176.094 -0.101 0.000 1.159 163 V CA 0.756 63.009 62.300 -0.078 0.000 1.125 163 V CB -0.094 31.685 31.823 -0.073 0.000 0.774 163 V HN 0.416 nan 8.190 nan 0.000 0.464 164 M N -0.227 119.198 119.600 -0.293 0.000 2.368 164 M HA 0.403 4.884 4.480 0.002 0.000 0.311 164 M C -0.361 175.804 176.300 -0.225 0.000 1.168 164 M CA -0.429 54.696 55.300 -0.292 0.000 1.044 164 M CB 0.403 32.734 32.600 -0.448 0.000 1.506 164 M HN -0.012 nan 8.290 nan 0.000 0.475 165 D N 1.387 121.539 120.400 -0.412 0.000 2.377 165 D HA 0.385 5.026 4.640 0.002 0.000 0.245 165 D C -0.428 175.596 176.300 -0.461 0.000 1.196 165 D CA 0.327 53.982 54.000 -0.575 0.000 0.962 165 D CB 0.557 40.735 40.800 -1.036 0.000 1.127 165 D HN 0.518 nan 8.370 nan 0.000 0.471 166 N N 0.098 118.658 118.700 -0.232 0.000 2.516 166 N HA 0.230 4.971 4.740 0.002 0.000 0.268 166 N C -2.273 173.412 175.510 0.292 0.000 1.096 166 N CA -0.542 52.576 53.050 0.113 0.000 0.954 166 N CB 0.787 39.373 38.487 0.166 0.000 1.676 166 N HN 0.048 nan 8.380 nan 0.000 0.490 167 L N 2.808 124.229 121.223 0.329 0.000 2.294 167 L HA 0.512 4.853 4.340 0.002 0.000 0.283 167 L C -0.931 175.931 176.870 -0.014 0.000 1.015 167 L CA -0.809 54.160 54.840 0.215 0.000 0.831 167 L CB 0.764 42.934 42.059 0.184 0.000 1.217 167 L HN 0.621 nan 8.230 nan 0.000 0.420 168 L N 6.306 127.509 121.223 -0.034 0.000 2.261 168 L HA 0.473 4.814 4.340 0.002 0.000 0.289 168 L C -0.310 176.520 176.870 -0.067 0.000 1.059 168 L CA 0.245 55.033 54.840 -0.085 0.000 0.816 168 L CB 0.300 42.307 42.059 -0.086 0.000 1.191 168 L HN 0.383 nan 8.230 nan 0.000 0.431 169 I N 4.778 125.292 120.570 -0.092 0.000 2.304 169 I HA 0.226 4.397 4.170 0.002 0.000 0.291 169 I C -0.111 175.969 176.117 -0.062 0.000 1.018 169 I CA -0.697 60.553 61.300 -0.084 0.000 1.260 169 I CB 1.238 39.171 38.000 -0.112 0.000 1.390 169 I HN 0.563 nan 8.210 nan 0.000 0.475 170 Q N 5.853 125.624 119.800 -0.049 0.000 2.472 170 Q HA 0.187 4.528 4.340 0.002 0.000 0.227 170 Q C 0.204 176.178 176.000 -0.043 0.000 1.156 170 Q CA 0.017 55.800 55.803 -0.033 0.000 0.924 170 Q CB 1.045 29.768 28.738 -0.025 0.000 1.354 170 Q HN 0.643 nan 8.270 nan 0.000 0.525 171 V N 2.224 122.120 119.914 -0.030 0.000 2.488 171 V HA 0.053 4.174 4.120 0.002 0.000 0.246 171 V C 0.503 176.582 176.094 -0.024 0.000 1.046 171 V CA 1.454 63.718 62.300 -0.060 0.000 1.053 171 V CB 0.240 32.029 31.823 -0.057 0.000 0.679 171 V HN 0.672 nan 8.190 nan 0.000 0.458 172 T N -1.304 113.255 114.554 0.008 0.000 3.041 172 T HA 0.593 4.944 4.350 0.002 0.000 0.321 172 T C -0.198 174.477 174.700 -0.042 0.000 1.184 172 T CA 0.198 62.304 62.100 0.011 0.000 1.050 172 T CB 1.562 70.476 68.868 0.077 0.000 1.159 172 T HN 0.769 nan 8.240 nan 0.000 0.469 173 G N 1.164 109.954 108.800 -0.016 0.000 2.627 173 G HA2 0.410 4.371 3.960 0.002 0.000 0.214 173 G HA3 0.410 4.371 3.960 0.002 0.000 0.214 173 G C -0.771 174.124 174.900 -0.008 0.000 1.331 173 G CA 0.012 45.099 45.100 -0.021 0.000 0.891 173 G HN 1.183 nan 8.290 nan 0.000 0.539 174 K N -0.333 120.067 120.400 0.001 0.000 2.501 174 K HA 0.884 5.205 4.320 0.002 0.000 0.252 174 K C -0.568 176.039 176.600 0.011 0.000 0.934 174 K CA -0.036 56.257 56.287 0.009 0.000 0.797 174 K CB 2.116 34.628 32.500 0.020 0.000 1.270 174 K HN 0.890 nan 8.250 nan 0.000 0.431 175 K N 1.508 121.915 120.400 0.011 0.000 2.426 175 K HA 0.410 4.731 4.320 0.002 0.000 0.254 175 K C -0.885 175.728 176.600 0.022 0.000 0.936 175 K CA -0.826 55.470 56.287 0.014 0.000 0.801 175 K CB 1.804 34.309 32.500 0.009 0.000 1.139 175 K HN 0.636 nan 8.250 nan 0.000 0.424 176 R N 3.181 123.698 120.500 0.029 0.000 2.297 176 R HA 0.384 4.725 4.340 0.002 0.000 0.308 176 R C -1.282 175.044 176.300 0.042 0.000 1.029 176 R CA -0.397 55.726 56.100 0.039 0.000 0.929 176 R CB 0.926 31.253 30.300 0.045 0.000 1.046 176 R HN 0.283 nan 8.270 nan 0.000 0.461 177 V N 5.991 125.932 119.914 0.045 0.000 2.447 177 V HA 0.246 4.367 4.120 0.002 0.000 0.292 177 V C -0.410 175.716 176.094 0.053 0.000 1.021 177 V CA -0.878 61.452 62.300 0.050 0.000 0.850 177 V CB 1.456 33.296 31.823 0.029 0.000 1.005 177 V HN 0.613 nan 8.190 nan 0.000 0.426 178 V N 6.778 126.726 119.914 0.056 0.000 2.483 178 V HA 0.816 4.937 4.120 0.002 0.000 0.295 178 V C -0.892 175.160 176.094 -0.071 0.000 1.035 178 V CA -0.259 62.036 62.300 -0.009 0.000 0.896 178 V CB 1.623 33.427 31.823 -0.032 0.000 0.986 178 V HN 0.694 nan 8.190 nan 0.000 0.447 179 L N 6.054 127.208 121.223 -0.115 0.000 2.341 179 L HA 0.739 5.080 4.340 0.002 0.000 0.267 179 L C -0.853 175.912 176.870 -0.175 0.000 1.009 179 L CA -0.235 54.612 54.840 0.011 0.000 0.819 179 L CB 2.072 44.234 42.059 0.171 0.000 1.323 179 L HN 0.640 nan 8.230 nan 0.000 0.425 180 F N -0.706 119.510 119.950 0.443 0.000 2.577 180 F HA 0.547 5.075 4.527 0.002 0.000 0.318 180 F C 0.517 176.386 175.800 0.115 0.000 1.065 180 F CA -0.744 57.450 58.000 0.323 0.000 0.929 180 F CB 2.112 41.221 39.000 0.183 0.000 1.237 180 F HN 0.396 nan 8.300 nan 0.000 0.468 181 S N 1.967 117.664 115.700 -0.006 0.000 2.593 181 S HA 0.251 4.722 4.470 0.002 0.000 0.269 181 S C -1.827 172.492 174.600 -0.470 0.000 1.334 181 S CA -0.998 56.715 58.200 -0.811 0.000 1.015 181 S CB 1.032 63.909 63.200 -0.538 0.000 0.912 181 S HN 0.377 nan 8.310 nan 0.000 0.541 182 P HA 0.018 nan 4.420 nan 0.000 0.221 182 P C 1.149 178.309 177.300 -0.233 0.000 1.150 182 P CA 0.925 63.802 63.100 -0.371 0.000 0.800 182 P CB 0.033 31.415 31.700 -0.530 0.000 0.787 183 R N -0.190 120.130 120.500 -0.300 0.000 2.193 183 R HA -0.101 4.240 4.340 0.002 0.000 0.229 183 R C 0.786 176.933 176.300 -0.255 0.000 1.110 183 R CA 1.132 57.075 56.100 -0.261 0.000 0.988 183 R CB -0.924 29.249 30.300 -0.213 0.000 0.871 183 R HN 0.235 nan 8.270 nan 0.000 0.458 184 D N 0.769 121.056 120.400 -0.188 0.000 2.371 184 D HA 0.020 4.661 4.640 0.002 0.000 0.234 184 D C 1.435 177.479 176.300 -0.426 0.000 1.049 184 D CA 0.364 54.240 54.000 -0.207 0.000 0.907 184 D CB 0.087 40.877 40.800 -0.016 0.000 0.891 184 D HN 0.195 nan 8.370 nan 0.000 0.531 185 A N 0.625 123.218 122.820 -0.379 0.000 1.948 185 A HA -0.306 4.015 4.320 0.002 0.000 0.220 185 A C 2.002 179.319 177.584 -0.445 0.000 1.177 185 A CA 1.482 53.277 52.037 -0.404 0.000 0.636 185 A CB -0.472 18.424 19.000 -0.173 0.000 0.815 185 A HN 0.341 nan 8.150 nan 0.000 0.449 186 Q N -1.566 117.907 119.800 -0.545 0.000 2.224 186 Q HA -0.147 4.194 4.340 0.002 0.000 0.203 186 Q C 1.052 176.689 176.000 -0.605 0.000 0.970 186 Q CA 1.554 57.010 55.803 -0.577 0.000 0.865 186 Q CB -0.453 27.883 28.738 -0.671 0.000 0.922 186 Q HN 0.807 nan 8.270 nan 0.000 0.445 187 Y N -0.630 119.478 120.300 -0.320 0.000 2.490 187 Y HA 0.152 4.703 4.550 0.002 0.000 0.281 187 Y C 0.929 176.651 175.900 -0.297 0.000 1.174 187 Y CA -0.117 57.790 58.100 -0.321 0.000 1.295 187 Y CB 0.423 38.722 38.460 -0.268 0.000 1.062 187 Y HN 0.076 nan 8.280 nan 0.000 0.522 188 L N -2.071 118.994 121.223 -0.264 0.000 2.766 188 L HA 0.203 4.543 4.340 0.002 0.000 0.242 188 L C -0.454 176.457 176.870 0.069 0.000 1.136 188 L CA -0.479 54.287 54.840 -0.124 0.000 0.933 188 L CB -0.851 40.920 42.059 -0.479 0.000 1.241 188 L HN 0.200 nan 8.230 nan 0.000 0.522 189 Y N -1.173 119.105 120.300 -0.037 0.000 3.305 189 Y HA -0.262 4.289 4.550 0.002 0.000 0.209 189 Y C 0.489 176.410 175.900 0.036 0.000 1.354 189 Y CA -0.215 57.901 58.100 0.027 0.000 1.392 189 Y CB -2.254 36.251 38.460 0.075 0.000 1.446 189 Y HN 0.008 nan 8.280 nan 0.000 0.553 190 L N 0.156 121.432 121.223 0.089 0.000 2.473 190 L HA 0.499 4.840 4.340 0.002 0.000 0.268 190 L C 0.682 177.645 176.870 0.155 0.000 1.215 190 L CA 0.522 55.442 54.840 0.134 0.000 0.823 190 L CB 0.463 42.602 42.059 0.132 0.000 1.099 190 L HN 0.316 nan 8.230 nan 0.000 0.483 191 K N 2.014 122.509 120.400 0.158 0.000 2.705 191 K HA 0.592 4.913 4.320 0.002 0.000 0.238 191 K C 0.105 176.701 176.600 -0.006 0.000 0.996 191 K CA -0.006 56.348 56.287 0.112 0.000 1.007 191 K CB 0.820 33.451 32.500 0.219 0.000 1.206 191 K HN 1.073 nan 8.250 nan 0.000 0.488 192 G N 0.558 109.372 108.800 0.024 0.000 2.525 192 G HA2 -0.229 3.732 3.960 0.002 0.000 0.248 192 G HA3 -0.229 3.732 3.960 0.002 0.000 0.248 192 G C 1.238 176.186 174.900 0.080 0.000 1.238 192 G CA 1.245 46.343 45.100 -0.003 0.000 0.926 192 G HN 1.953 nan 8.290 nan 0.000 0.574 193 T N -1.323 113.219 114.554 -0.019 0.000 3.194 193 T HA 0.447 4.798 4.350 0.002 0.000 0.251 193 T C 0.872 175.658 174.700 0.144 0.000 1.132 193 T CA 1.596 63.683 62.100 -0.022 0.000 1.028 193 T CB 0.065 68.567 68.868 -0.610 0.000 0.976 193 T HN 0.528 nan 8.240 nan 0.000 0.535 194 K N 1.686 122.105 120.400 0.032 0.000 2.139 194 K HA 0.653 4.974 4.320 0.002 0.000 0.243 194 K C -0.170 176.563 176.600 0.221 0.000 0.983 194 K CA -0.609 55.704 56.287 0.044 0.000 0.890 194 K CB 1.725 33.837 32.500 -0.647 0.000 1.090 194 K HN 0.177 nan 8.250 nan 0.000 0.445 195 S N 0.030 115.925 115.700 0.325 0.000 2.532 195 S HA 0.244 4.715 4.470 0.002 0.000 0.301 195 S C 0.192 174.946 174.600 0.257 0.000 1.083 195 S CA -0.544 57.801 58.200 0.241 0.000 1.025 195 S CB 1.031 64.294 63.200 0.104 0.000 1.056 195 S HN 0.585 nan 8.310 nan 0.000 0.494 196 E N 1.668 121.926 120.200 0.097 0.000 2.216 196 E HA 0.026 4.377 4.350 0.002 0.000 0.192 196 E C 0.031 176.362 176.600 -0.449 0.000 0.988 196 E CA 0.561 56.889 56.400 -0.121 0.000 0.834 196 E CB -0.000 29.698 29.700 -0.002 0.000 0.772 196 E HN 0.502 nan 8.360 nan 0.000 0.479 197 V N 3.175 122.681 119.914 -0.680 0.000 2.400 197 V HA -0.072 4.049 4.120 0.002 0.000 0.263 197 V C 1.273 177.092 176.094 -0.459 0.000 1.026 197 V CA 0.473 62.191 62.300 -0.971 0.000 1.077 197 V CB 0.022 31.177 31.823 -1.113 0.000 1.054 197 V HN 0.214 nan 8.190 nan 0.000 0.477 198 L N 2.908 123.935 121.223 -0.326 0.000 2.116 198 L HA 0.139 4.480 4.340 0.002 0.000 0.200 198 L C 1.498 178.307 176.870 -0.101 0.000 1.084 198 L CA 0.432 55.197 54.840 -0.124 0.000 0.766 198 L CB -0.224 41.791 42.059 -0.074 0.000 0.930 198 L HN 0.617 nan 8.230 nan 0.000 0.453 199 N N 1.714 120.343 118.700 -0.118 0.000 2.406 199 N HA -0.027 4.714 4.740 0.002 0.000 0.274 199 N C 0.716 176.138 175.510 -0.147 0.000 1.249 199 N CA 0.205 53.204 53.050 -0.085 0.000 0.951 199 N CB 0.751 39.203 38.487 -0.058 0.000 1.241 199 N HN 0.350 nan 8.380 nan 0.000 0.485 200 I N -0.355 120.186 120.570 -0.049 0.000 3.427 200 I HA 0.156 4.327 4.170 0.002 0.000 0.288 200 I C 0.282 176.488 176.117 0.148 0.000 1.249 200 I CA 0.290 61.610 61.300 0.034 0.000 1.421 200 I CB 0.248 38.413 38.000 0.276 0.000 1.086 200 I HN 0.081 nan 8.210 nan 0.000 0.448 201 D N 1.252 121.698 120.400 0.077 0.000 2.216 201 D HA -0.046 4.595 4.640 0.002 0.000 0.208 201 D C 0.773 177.104 176.300 0.052 0.000 0.960 201 D CA 0.882 54.923 54.000 0.067 0.000 0.861 201 D CB -0.012 40.811 40.800 0.039 0.000 0.985 201 D HN 0.480 nan 8.370 nan 0.000 0.493 202 N N 1.157 119.873 118.700 0.027 0.000 2.818 202 N HA 0.137 4.878 4.740 0.002 0.000 0.301 202 N C -2.675 172.838 175.510 0.005 0.000 1.821 202 N CA -1.264 51.799 53.050 0.021 0.000 0.930 202 N CB 1.174 39.667 38.487 0.011 0.000 1.263 202 N HN -0.120 nan 8.380 nan 0.000 0.487 203 P HA 0.052 nan 4.420 nan 0.000 0.271 203 P C -0.654 176.656 177.300 0.015 0.000 1.216 203 P CA -0.020 63.051 63.100 -0.049 0.000 0.776 203 P CB 0.954 32.600 31.700 -0.091 0.000 0.881 204 D N 2.980 123.398 120.400 0.030 0.000 2.441 204 D HA 0.032 4.673 4.640 0.002 0.000 0.243 204 D C 1.158 177.464 176.300 0.009 0.000 1.257 204 D CA 0.052 54.059 54.000 0.011 0.000 1.027 204 D CB -0.297 40.488 40.800 -0.025 0.000 1.084 204 D HN 0.264 nan 8.370 nan 0.000 0.514 205 L N 2.452 123.691 121.223 0.026 0.000 2.362 205 L HA -0.095 4.246 4.340 0.002 0.000 0.219 205 L C 2.320 179.181 176.870 -0.015 0.000 1.134 205 L CA 0.630 55.497 54.840 0.045 0.000 0.807 205 L CB -0.145 41.954 42.059 0.066 0.000 0.927 205 L HN 0.382 nan 8.230 nan 0.000 0.447 206 A N 0.137 122.922 122.820 -0.059 0.000 1.902 206 A HA -0.243 4.078 4.320 0.002 0.000 0.217 206 A C 2.399 179.882 177.584 -0.169 0.000 1.181 206 A CA 1.845 53.829 52.037 -0.089 0.000 0.623 206 A CB -0.219 18.727 19.000 -0.089 0.000 0.818 206 A HN 0.306 nan 8.150 nan 0.000 0.443 207 K N -2.357 117.862 120.400 -0.303 0.000 2.168 207 K HA 0.046 4.367 4.320 0.002 0.000 0.201 207 K C -0.659 175.460 176.600 -0.803 0.000 1.049 207 K CA 0.474 56.394 56.287 -0.611 0.000 0.974 207 K CB 0.164 32.122 32.500 -0.904 0.000 0.792 207 K HN 0.483 nan 8.250 nan 0.000 0.463 208 Y N 0.092 120.208 120.300 -0.307 0.000 2.837 208 Y HA 0.289 4.840 4.550 0.002 0.000 0.356 208 Y C -2.254 173.643 175.900 -0.006 0.000 1.035 208 Y CA -2.631 55.157 58.100 -0.519 0.000 1.165 208 Y CB 1.317 39.365 38.460 -0.687 0.000 1.147 208 Y HN 0.098 nan 8.280 nan 0.000 0.628 209 P HA -0.115 nan 4.420 nan 0.000 0.217 209 P C 1.485 178.967 177.300 0.302 0.000 1.151 209 P CA 1.312 64.550 63.100 0.230 0.000 0.828 209 P CB 0.498 32.295 31.700 0.162 0.000 0.788 210 L N -2.395 119.110 121.223 0.469 0.000 2.291 210 L HA -0.074 4.267 4.340 0.002 0.000 0.214 210 L C 2.207 179.222 176.870 0.241 0.000 1.120 210 L CA 0.729 55.744 54.840 0.292 0.000 0.799 210 L CB -0.811 41.359 42.059 0.185 0.000 0.925 210 L HN -0.086 nan 8.230 nan 0.000 0.446 211 F N 0.679 120.825 119.950 0.327 0.000 2.411 211 F HA -0.278 4.250 4.527 0.002 0.000 0.299 211 F C 2.315 178.115 175.800 -0.001 0.000 1.077 211 F CA 1.323 59.415 58.000 0.153 0.000 1.439 211 F CB 0.032 39.124 39.000 0.153 0.000 1.085 211 F HN 0.044 nan 8.300 nan 0.000 0.564 212 S N -0.342 115.338 115.700 -0.034 0.000 2.395 212 S HA -0.112 4.359 4.470 0.002 0.000 0.225 212 S C 1.649 176.072 174.600 -0.295 0.000 1.027 212 S CA 0.776 58.908 58.200 -0.114 0.000 0.965 212 S CB -0.189 62.998 63.200 -0.021 0.000 0.812 212 S HN 0.384 nan 8.310 nan 0.000 0.482 213 K N 1.497 121.594 120.400 -0.504 0.000 2.525 213 K HA 0.228 4.549 4.320 0.002 0.000 0.192 213 K C 0.331 176.472 176.600 -0.764 0.000 1.029 213 K CA -0.001 55.828 56.287 -0.764 0.000 1.029 213 K CB 0.002 31.697 32.500 -1.341 0.000 0.814 213 K HN 0.278 nan 8.250 nan 0.000 0.503 214 A N 1.777 124.256 122.820 -0.568 0.000 2.354 214 A HA 0.443 4.764 4.320 0.002 0.000 0.281 214 A C 0.141 177.689 177.584 -0.060 0.000 1.174 214 A CA -0.424 51.445 52.037 -0.279 0.000 0.828 214 A CB 0.121 18.811 19.000 -0.516 0.000 1.099 214 A HN 0.381 nan 8.150 nan 0.000 0.516 215 R N 3.081 123.640 120.500 0.097 0.000 2.207 215 R HA 0.566 4.907 4.340 0.002 0.000 0.334 215 R C 0.204 176.614 176.300 0.184 0.000 1.013 215 R CA -0.340 55.814 56.100 0.089 0.000 0.858 215 R CB 0.098 30.423 30.300 0.042 0.000 1.094 215 R HN 1.025 nan 8.270 nan 0.000 0.457 216 R N 1.990 122.534 120.500 0.074 0.000 2.338 216 R HA 0.452 4.793 4.340 0.002 0.000 0.317 216 R C -1.301 174.967 176.300 -0.053 0.000 0.968 216 R CA -0.556 55.512 56.100 -0.055 0.000 0.849 216 R CB 0.944 31.180 30.300 -0.108 0.000 1.128 216 R HN 0.584 nan 8.270 nan 0.000 0.448 217 Y N 1.021 121.269 120.300 -0.087 0.000 2.299 217 Y HA 0.452 5.003 4.550 0.002 0.000 0.326 217 Y C 1.014 176.879 175.900 -0.057 0.000 1.164 217 Y CA 0.314 58.391 58.100 -0.038 0.000 1.234 217 Y CB 1.462 39.929 38.460 0.012 0.000 1.219 217 Y HN 0.854 nan 8.280 nan 0.000 0.497 218 E N 1.108 121.340 120.200 0.053 0.000 2.369 218 E HA 0.841 5.192 4.350 0.002 0.000 0.270 218 E C -1.244 175.370 176.600 0.023 0.000 0.909 218 E CA -0.507 55.931 56.400 0.063 0.000 0.775 218 E CB 1.582 31.402 29.700 0.201 0.000 1.270 218 E HN 1.061 nan 8.360 nan 0.000 0.445 219 C N -0.334 118.990 119.300 0.039 0.000 3.249 219 C HA 0.888 5.349 4.460 0.002 0.000 0.358 219 C C -0.538 174.470 174.990 0.030 0.000 1.187 219 C CA -0.209 58.823 59.018 0.023 0.000 1.170 219 C CB 1.017 28.768 27.740 0.017 0.000 1.478 219 C HN 1.579 nan 8.230 nan 0.000 0.508 220 S N 2.427 118.141 115.700 0.024 0.000 2.513 220 S HA 0.844 5.315 4.470 0.002 0.000 0.299 220 S C -1.365 173.244 174.600 0.015 0.000 1.087 220 S CA -0.540 57.675 58.200 0.024 0.000 1.012 220 S CB 1.445 64.661 63.200 0.027 0.000 1.044 220 S HN 1.059 nan 8.310 nan 0.000 0.485 221 L N 3.137 124.368 121.223 0.012 0.000 2.305 221 L HA 0.576 4.917 4.340 0.002 0.000 0.284 221 L C 0.212 177.083 176.870 0.002 0.000 1.013 221 L CA -0.001 54.842 54.840 0.004 0.000 0.819 221 L CB 1.206 43.265 42.059 -0.001 0.000 1.227 221 L HN 0.840 nan 8.230 nan 0.000 0.417 222 E N 1.582 121.781 120.200 -0.000 0.000 2.232 222 E HA 0.658 5.009 4.350 0.002 0.000 0.264 222 E C -0.487 176.106 176.600 -0.012 0.000 0.973 222 E CA -1.165 55.234 56.400 -0.002 0.000 0.849 222 E CB 1.719 31.420 29.700 0.001 0.000 1.198 222 E HN 0.639 nan 8.360 nan 0.000 0.407 223 A N 0.493 123.305 122.820 -0.013 0.000 2.567 223 A HA 0.312 4.633 4.320 0.002 0.000 0.240 223 A C 1.206 178.767 177.584 -0.039 0.000 1.053 223 A CA 1.166 53.187 52.037 -0.027 0.000 0.755 223 A CB -0.716 18.272 19.000 -0.021 0.000 0.978 223 A HN 0.851 nan 8.150 nan 0.000 0.507 224 G N 2.022 110.787 108.800 -0.059 0.000 2.241 224 G HA2 -0.207 3.754 3.960 0.002 0.000 0.244 224 G HA3 -0.207 3.754 3.960 0.002 0.000 0.244 224 G C 0.012 174.881 174.900 -0.052 0.000 0.998 224 G CA 0.405 45.465 45.100 -0.066 0.000 0.621 224 G HN 0.850 nan 8.290 nan 0.000 0.519 225 D N 0.338 120.716 120.400 -0.036 0.000 2.345 225 D HA 0.538 5.179 4.640 0.002 0.000 0.247 225 D C 0.200 176.484 176.300 -0.026 0.000 1.108 225 D CA 0.068 54.055 54.000 -0.021 0.000 0.894 225 D CB 1.862 42.657 40.800 -0.009 0.000 1.203 225 D HN 0.176 nan 8.370 nan 0.000 0.430 226 V N 3.004 122.911 119.914 -0.012 0.000 2.495 226 V HA 0.335 4.456 4.120 0.002 0.000 0.298 226 V C -0.568 175.548 176.094 0.035 0.000 1.031 226 V CA -0.853 61.442 62.300 -0.009 0.000 0.871 226 V CB 1.891 33.695 31.823 -0.032 0.000 0.988 226 V HN 0.304 nan 8.190 nan 0.000 0.432 227 L N 5.735 126.980 121.223 0.036 0.000 2.322 227 L HA 0.634 4.975 4.340 0.002 0.000 0.281 227 L C -0.987 175.968 176.870 0.141 0.000 1.014 227 L CA -0.266 54.610 54.840 0.059 0.000 0.815 227 L CB 1.360 43.413 42.059 -0.011 0.000 1.247 227 L HN 0.555 nan 8.230 nan 0.000 0.421 228 F N 6.693 126.668 119.950 0.042 0.000 2.405 228 F HA 0.593 5.121 4.527 0.002 0.000 0.355 228 F C -0.649 175.126 175.800 -0.042 0.000 1.121 228 F CA -1.002 57.063 58.000 0.107 0.000 1.112 228 F CB 0.508 39.690 39.000 0.304 0.000 1.126 228 F HN 0.345 nan 8.300 nan 0.000 0.481 229 I N 9.035 129.244 120.570 -0.601 0.000 2.428 229 I HA 0.272 4.443 4.170 0.002 0.000 0.279 229 I C -2.353 173.265 176.117 -0.832 0.000 1.040 229 I CA -2.141 58.728 61.300 -0.719 0.000 1.171 229 I CB 1.161 38.907 38.000 -0.423 0.000 1.312 229 I HN 0.408 nan 8.210 nan 0.000 0.470 230 P HA 0.034 nan 4.420 nan 0.000 0.267 230 P C 0.062 177.259 177.300 -0.172 0.000 1.200 230 P CA -0.171 62.539 63.100 -0.650 0.000 0.772 230 P CB 0.568 31.931 31.700 -0.562 0.000 0.855 231 A N 2.871 125.618 122.820 -0.121 0.000 2.613 231 A HA 0.101 4.422 4.320 0.002 0.000 0.230 231 A C 0.861 178.470 177.584 0.042 0.000 1.051 231 A CA 0.508 52.526 52.037 -0.032 0.000 0.754 231 A CB -0.924 18.037 19.000 -0.064 0.000 0.979 231 A HN 0.615 nan 8.150 nan 0.000 0.510 232 L N -1.233 120.006 121.223 0.026 0.000 4.029 232 L HA -0.186 4.155 4.340 0.002 0.000 0.394 232 L C 0.337 176.981 176.870 -0.378 0.000 0.733 232 L CA 1.679 56.386 54.840 -0.221 0.000 2.638 232 L CB -2.432 39.439 42.059 -0.314 0.000 1.037 232 L HN 0.874 nan 8.230 nan 0.000 0.655 233 W N 1.088 122.251 121.300 -0.228 0.000 2.489 233 W HA 0.337 4.998 4.660 0.002 0.000 0.327 233 W C 0.895 177.415 176.519 0.001 0.000 1.436 233 W CA -0.020 57.255 57.345 -0.117 0.000 1.315 233 W CB -0.292 29.090 29.460 -0.130 0.000 1.373 233 W HN -0.120 nan 8.180 nan 0.000 0.557 234 F N 4.390 124.525 119.950 0.309 0.000 2.496 234 F HA 0.163 4.691 4.527 0.002 0.000 0.344 234 F C 1.251 177.263 175.800 0.354 0.000 1.155 234 F CA 0.369 58.542 58.000 0.289 0.000 1.302 234 F CB 0.434 39.615 39.000 0.303 0.000 1.159 234 F HN 0.326 nan 8.300 nan 0.000 0.595 235 H N 0.460 119.693 119.070 0.272 0.000 3.064 235 H HA 0.359 4.916 4.556 0.002 0.000 0.352 235 H C -1.936 173.430 175.328 0.063 0.000 1.260 235 H CA -1.182 54.943 56.048 0.128 0.000 1.160 235 H CB 1.707 31.475 29.762 0.009 0.000 1.879 235 H HN 0.564 nan 8.280 nan 0.000 0.544 236 N N 1.793 120.609 118.700 0.194 0.000 2.519 236 N HA 0.268 5.009 4.740 0.002 0.000 0.286 236 N C -1.130 174.443 175.510 0.105 0.000 1.079 236 N CA -0.282 52.850 53.050 0.136 0.000 0.878 236 N CB 2.660 41.287 38.487 0.234 0.000 1.375 236 N HN 0.593 nan 8.380 nan 0.000 0.514 237 V N 2.549 122.499 119.914 0.059 0.000 2.630 237 V HA 0.723 4.844 4.120 0.002 0.000 0.305 237 V C -0.446 175.641 176.094 -0.011 0.000 1.046 237 V CA -0.423 61.897 62.300 0.034 0.000 0.934 237 V CB 1.459 33.304 31.823 0.037 0.000 1.003 237 V HN 0.508 nan 8.190 nan 0.000 0.451 238 I N 4.088 124.660 120.570 0.003 0.000 2.529 238 I HA 0.263 4.434 4.170 0.002 0.000 0.284 238 I C -0.007 176.115 176.117 0.008 0.000 1.088 238 I CA -0.249 61.049 61.300 -0.003 0.000 1.062 238 I CB 1.937 39.948 38.000 0.019 0.000 1.218 238 I HN 0.757 nan 8.210 nan 0.000 0.442 239 S N 4.462 120.164 115.700 0.004 0.000 2.510 239 S HA 0.147 4.618 4.470 0.002 0.000 0.279 239 S C 1.132 175.754 174.600 0.036 0.000 1.284 239 S CA -0.091 58.122 58.200 0.020 0.000 1.059 239 S CB 0.570 63.786 63.200 0.028 0.000 0.901 239 S HN 0.589 nan 8.310 nan 0.000 0.491 240 E N 2.759 122.981 120.200 0.037 0.000 2.190 240 E HA 0.023 4.374 4.350 0.002 0.000 0.191 240 E C 0.515 177.152 176.600 0.061 0.000 0.978 240 E CA 0.517 56.944 56.400 0.045 0.000 0.839 240 E CB 0.277 30.000 29.700 0.039 0.000 0.787 240 E HN 0.873 nan 8.360 nan 0.000 0.473 241 E N -0.035 120.206 120.200 0.069 0.000 2.433 241 E HA 0.213 4.564 4.350 0.002 0.000 0.273 241 E C -0.752 175.929 176.600 0.134 0.000 0.950 241 E CA -0.980 55.485 56.400 0.108 0.000 0.796 241 E CB 0.898 30.660 29.700 0.102 0.000 1.330 241 E HN -0.108 nan 8.360 nan 0.000 0.455 242 F N 1.318 121.307 119.950 0.064 0.000 2.580 242 F HA 0.333 4.861 4.527 0.002 0.000 0.398 242 F C -0.024 175.824 175.800 0.080 0.000 1.023 242 F CA 1.121 59.167 58.000 0.076 0.000 1.188 242 F CB 0.308 39.348 39.000 0.068 0.000 1.005 242 F HN 0.568 nan 8.300 nan 0.000 0.546 243 G N 4.596 112.921 108.800 -0.792 0.000 2.690 243 G HA2 0.573 4.534 3.960 0.002 0.000 0.293 243 G HA3 0.573 4.534 3.960 0.002 0.000 0.293 243 G C -2.178 172.398 174.900 -0.541 0.000 1.399 243 G CA -0.872 43.853 45.100 -0.626 0.000 0.890 243 G HN 0.597 nan 8.290 nan 0.000 0.485 244 V N 1.052 120.815 119.914 -0.252 0.000 2.326 244 V HA 0.700 4.821 4.120 0.002 0.000 0.281 244 V C 0.821 176.989 176.094 0.123 0.000 1.015 244 V CA -0.147 62.166 62.300 0.021 0.000 0.823 244 V CB 0.894 32.853 31.823 0.227 0.000 1.009 244 V HN 1.014 nan 8.190 nan 0.000 0.436 245 G N 2.956 111.821 108.800 0.107 0.000 2.461 245 G HA2 0.752 4.713 3.960 0.002 0.000 0.329 245 G HA3 0.752 4.713 3.960 0.002 0.000 0.329 245 G C -0.743 174.172 174.900 0.025 0.000 1.170 245 G CA -0.473 44.665 45.100 0.063 0.000 0.935 245 G HN 1.003 nan 8.290 nan 0.000 0.492 246 V N -0.464 119.401 119.914 -0.081 0.000 3.007 246 V HA 0.852 4.973 4.120 0.002 0.000 0.311 246 V C -0.976 174.994 176.094 -0.206 0.000 1.120 246 V CA -1.060 61.113 62.300 -0.212 0.000 0.980 246 V CB 2.008 33.635 31.823 -0.328 0.000 1.033 246 V HN 1.082 nan 8.190 nan 0.000 0.429 247 N N 3.228 121.767 118.700 -0.268 0.000 2.329 247 N HA 0.576 5.317 4.740 0.002 0.000 0.282 247 N C -1.718 173.520 175.510 -0.454 0.000 1.198 247 N CA -0.867 51.981 53.050 -0.337 0.000 0.790 247 N CB 2.804 41.088 38.487 -0.339 0.000 1.579 247 N HN 0.794 nan 8.380 nan 0.000 0.475 248 I N 1.772 122.083 120.570 -0.432 0.000 2.439 248 I HA 0.352 4.523 4.170 0.002 0.000 0.283 248 I C -0.953 175.042 176.117 -0.204 0.000 1.023 248 I CA -0.654 60.432 61.300 -0.357 0.000 1.100 248 I CB 0.871 38.684 38.000 -0.311 0.000 1.238 248 I HN 0.365 nan 8.210 nan 0.000 0.445 249 F N 5.171 125.080 119.950 -0.068 0.000 2.378 249 F HA 0.583 5.111 4.527 0.002 0.000 0.325 249 F C -0.012 175.776 175.800 -0.020 0.000 1.097 249 F CA -0.614 57.380 58.000 -0.010 0.000 1.079 249 F CB 1.304 40.359 39.000 0.091 0.000 1.240 249 F HN 0.542 nan 8.300 nan 0.000 0.519 250 W N 0.562 121.828 121.300 -0.056 0.000 3.153 250 W HA 0.584 5.245 4.660 0.002 0.000 0.316 250 W C -2.217 174.251 176.519 -0.085 0.000 1.255 250 W CA -1.460 55.764 57.345 -0.201 0.000 1.192 250 W CB 0.652 29.779 29.460 -0.555 0.000 1.400 250 W HN 0.343 nan 8.180 nan 0.000 0.568 251 K N 1.932 122.342 120.400 0.018 0.000 2.322 251 K HA 0.106 4.427 4.320 0.002 0.000 0.283 251 K C 0.248 176.967 176.600 0.198 0.000 1.042 251 K CA -0.247 55.975 56.287 -0.108 0.000 0.958 251 K CB 0.969 33.354 32.500 -0.192 0.000 0.984 251 K HN 0.694 nan 8.250 nan 0.000 0.473 252 H N 2.935 122.093 119.070 0.146 0.000 2.582 252 H HA 0.213 4.770 4.556 0.002 0.000 0.269 252 H C -0.183 175.299 175.328 0.255 0.000 0.962 252 H CA 0.491 56.674 56.048 0.226 0.000 1.230 252 H CB 0.414 30.252 29.762 0.125 0.000 1.445 252 H HN 0.362 nan 8.280 nan 0.000 0.528 253 L N 1.099 122.463 121.223 0.235 0.000 2.332 253 L HA 0.435 4.776 4.340 0.002 0.000 0.269 253 L C -2.023 174.993 176.870 0.244 0.000 1.016 253 L CA -2.699 52.204 54.840 0.105 0.000 0.809 253 L CB 1.108 43.163 42.059 -0.007 0.000 1.280 253 L HN -0.004 nan 8.230 nan 0.000 0.447 254 P HA -0.079 nan 4.420 nan 0.000 0.257 254 P C 0.341 177.790 177.300 0.248 0.000 1.144 254 P CA 0.538 63.721 63.100 0.138 0.000 0.761 254 P CB 0.373 32.111 31.700 0.063 0.000 0.734 255 S N 2.743 118.583 115.700 0.234 0.000 2.440 255 S HA -0.186 4.285 4.470 0.002 0.000 0.238 255 S C 1.550 176.311 174.600 0.269 0.000 1.010 255 S CA 1.142 59.499 58.200 0.261 0.000 0.972 255 S CB -0.388 62.906 63.200 0.155 0.000 0.774 255 S HN 0.619 nan 8.310 nan 0.000 0.501 256 E N 0.879 121.181 120.200 0.170 0.000 2.110 256 E HA -0.144 4.207 4.350 0.002 0.000 0.193 256 E C 1.933 178.582 176.600 0.082 0.000 0.988 256 E CA 1.160 57.625 56.400 0.109 0.000 0.804 256 E CB -0.908 28.832 29.700 0.066 0.000 0.745 256 E HN 0.552 nan 8.360 nan 0.000 0.458 257 C N 0.500 119.822 119.300 0.036 0.000 2.432 257 C HA -0.007 4.454 4.460 0.002 0.000 0.282 257 C C 1.249 176.105 174.990 -0.223 0.000 1.388 257 C CA -0.139 58.794 59.018 -0.142 0.000 1.777 257 C CB -1.433 26.130 27.740 -0.295 0.000 1.882 257 C HN 0.266 nan 8.230 nan 0.000 0.520 258 Y N 0.666 120.951 120.300 -0.025 0.000 2.334 258 Y HA 0.320 4.871 4.550 0.002 0.000 0.325 258 Y C 0.514 176.399 175.900 -0.025 0.000 1.308 258 Y CA -0.531 57.538 58.100 -0.052 0.000 1.389 258 Y CB 0.207 38.607 38.460 -0.100 0.000 1.328 258 Y HN -0.039 nan 8.280 nan 0.000 0.532 259 D N 1.132 121.604 120.400 0.119 0.000 2.365 259 D HA 0.128 4.769 4.640 0.002 0.000 0.237 259 D C 0.854 177.217 176.300 0.104 0.000 1.190 259 D CA -0.005 54.042 54.000 0.078 0.000 0.867 259 D CB 1.147 41.975 40.800 0.046 0.000 1.050 259 D HN 0.690 nan 8.370 nan 0.000 0.491 260 K N 2.256 122.716 120.400 0.100 0.000 2.218 260 K HA -0.154 4.167 4.320 0.002 0.000 0.205 260 K C 1.754 178.418 176.600 0.107 0.000 1.046 260 K CA 2.074 58.427 56.287 0.109 0.000 0.933 260 K CB -1.354 31.199 32.500 0.088 0.000 0.728 260 K HN 0.694 nan 8.250 nan 0.000 0.454 261 T N -1.630 112.978 114.554 0.090 0.000 3.113 261 T HA 0.040 4.391 4.350 0.002 0.000 0.256 261 T C 0.480 175.249 174.700 0.114 0.000 1.131 261 T CA 0.453 62.605 62.100 0.087 0.000 1.074 261 T CB -0.183 68.724 68.868 0.065 0.000 0.944 261 T HN 0.448 nan 8.240 nan 0.000 0.516 262 D N 2.206 122.688 120.400 0.135 0.000 2.316 262 D HA 0.253 4.894 4.640 0.002 0.000 0.245 262 D C 1.231 177.702 176.300 0.285 0.000 1.171 262 D CA -0.003 54.102 54.000 0.174 0.000 0.856 262 D CB 1.419 42.283 40.800 0.107 0.000 1.090 262 D HN 0.277 nan 8.370 nan 0.000 0.476 263 T N 0.416 115.135 114.554 0.276 0.000 3.001 263 T HA 0.049 4.400 4.350 0.002 0.000 0.251 263 T C 1.325 176.143 174.700 0.195 0.000 1.040 263 T CA 0.116 62.335 62.100 0.200 0.000 0.985 263 T CB -0.331 68.553 68.868 0.027 0.000 1.011 263 T HN 0.350 nan 8.240 nan 0.000 0.509 264 Y N 2.007 122.430 120.300 0.206 0.000 2.262 264 Y HA 0.435 4.986 4.550 0.002 0.000 0.295 264 Y C 2.323 178.301 175.900 0.130 0.000 1.121 264 Y CA 0.900 59.102 58.100 0.170 0.000 1.144 264 Y CB 0.052 38.561 38.460 0.082 0.000 1.043 264 Y HN 0.414 nan 8.280 nan 0.000 0.528 265 G N -0.919 107.952 108.800 0.119 0.000 2.175 265 G HA2 -0.242 3.719 3.960 0.002 0.000 0.182 265 G HA3 -0.242 3.719 3.960 0.002 0.000 0.182 265 G C 0.821 175.555 174.900 -0.276 0.000 1.003 265 G CA 0.371 45.279 45.100 -0.320 0.000 0.666 265 G HN 0.299 nan 8.290 nan 0.000 0.506 266 N N 0.620 119.241 118.700 -0.131 0.000 2.182 266 N HA 0.021 4.762 4.740 0.002 0.000 0.186 266 N C 0.906 176.323 175.510 -0.155 0.000 1.036 266 N CA 0.576 53.511 53.050 -0.193 0.000 0.850 266 N CB -0.137 38.242 38.487 -0.180 0.000 1.010 266 N HN 0.427 nan 8.380 nan 0.000 0.432 267 K N 2.406 122.757 120.400 -0.082 0.000 2.524 267 K HA -0.008 4.313 4.320 0.002 0.000 0.279 267 K C -0.295 176.279 176.600 -0.043 0.000 0.993 267 K CA 0.477 56.734 56.287 -0.049 0.000 1.030 267 K CB 0.403 32.897 32.500 -0.010 0.000 0.891 267 K HN 0.212 nan 8.250 nan 0.000 0.488 268 D N 3.552 123.936 120.400 -0.027 0.000 2.339 268 D HA 0.132 4.773 4.640 0.002 0.000 0.245 268 D C -2.250 174.019 176.300 -0.051 0.000 1.115 268 D CA -1.411 52.577 54.000 -0.019 0.000 0.917 268 D CB 0.647 41.454 40.800 0.013 0.000 1.192 268 D HN 0.190 nan 8.370 nan 0.000 0.428 269 P HA -0.089 nan 4.420 nan 0.000 0.261 269 P C 1.251 178.486 177.300 -0.108 0.000 1.165 269 P CA 0.305 63.299 63.100 -0.178 0.000 0.759 269 P CB 0.288 31.846 31.700 -0.236 0.000 0.772 270 T N 1.468 115.970 114.554 -0.088 0.000 2.653 270 T HA -0.327 4.024 4.350 0.002 0.000 0.268 270 T C 1.705 176.376 174.700 -0.049 0.000 1.035 270 T CA 1.574 63.645 62.100 -0.047 0.000 1.154 270 T CB -1.077 67.775 68.868 -0.026 0.000 0.862 270 T HN 0.341 nan 8.240 nan 0.000 0.441 271 A N 2.537 125.317 122.820 -0.065 0.000 1.859 271 A HA 0.133 4.454 4.320 0.002 0.000 0.217 271 A C 2.973 180.528 177.584 -0.049 0.000 1.198 271 A CA 2.930 54.934 52.037 -0.055 0.000 0.629 271 A CB -1.680 17.282 19.000 -0.064 0.000 0.830 271 A HN 0.979 nan 8.150 nan 0.000 0.446 272 A N -0.941 121.843 122.820 -0.061 0.000 1.892 272 A HA -0.196 4.125 4.320 0.002 0.000 0.218 272 A C 2.519 180.083 177.584 -0.034 0.000 1.188 272 A CA 2.625 54.631 52.037 -0.051 0.000 0.631 272 A CB -1.239 17.726 19.000 -0.060 0.000 0.822 272 A HN 0.693 nan 8.150 nan 0.000 0.447 273 S N -1.065 114.617 115.700 -0.031 0.000 2.374 273 S HA -0.257 4.214 4.470 0.002 0.000 0.227 273 S C 2.194 176.785 174.600 -0.015 0.000 1.037 273 S CA 1.957 60.146 58.200 -0.019 0.000 1.024 273 S CB -0.341 62.849 63.200 -0.017 0.000 0.861 273 S HN 0.544 nan 8.310 nan 0.000 0.456 274 R N 1.122 121.611 120.500 -0.019 0.000 2.097 274 R HA -0.006 4.335 4.340 0.002 0.000 0.236 274 R C 2.569 178.861 176.300 -0.013 0.000 1.135 274 R CA 1.789 57.880 56.100 -0.014 0.000 0.934 274 R CB -1.138 29.152 30.300 -0.017 0.000 0.846 274 R HN 0.468 nan 8.270 nan 0.000 0.431 275 A N -0.056 122.753 122.820 -0.018 0.000 1.997 275 A HA -0.218 4.103 4.320 0.002 0.000 0.221 275 A C 2.258 179.835 177.584 -0.010 0.000 1.172 275 A CA 2.106 54.134 52.037 -0.016 0.000 0.645 275 A CB -0.940 18.046 19.000 -0.023 0.000 0.813 275 A HN 0.498 nan 8.150 nan 0.000 0.454 276 A N -1.796 121.019 122.820 -0.009 0.000 1.970 276 A HA 0.180 4.501 4.320 0.002 0.000 0.216 276 A C 2.350 179.934 177.584 0.000 0.000 1.170 276 A CA 1.946 53.981 52.037 -0.004 0.000 0.645 276 A CB -0.891 18.107 19.000 -0.002 0.000 0.816 276 A HN 0.806 nan 8.150 nan 0.000 0.447 277 Q N 0.225 120.024 119.800 -0.001 0.000 2.079 277 Q HA -0.019 4.322 4.340 0.002 0.000 0.200 277 Q C 2.044 178.045 176.000 0.002 0.000 0.974 277 Q CA 1.574 57.377 55.803 0.001 0.000 0.840 277 Q CB -0.950 27.789 28.738 0.000 0.000 0.898 277 Q HN 0.755 nan 8.270 nan 0.000 0.430 278 I N 0.202 120.772 120.570 -0.000 0.000 2.127 278 I HA -0.227 3.944 4.170 0.002 0.000 0.241 278 I C 2.578 178.697 176.117 0.003 0.000 1.075 278 I CA 1.312 62.613 61.300 0.000 0.000 1.334 278 I CB -0.244 37.755 38.000 -0.002 0.000 1.040 278 I HN 0.406 nan 8.210 nan 0.000 0.405 279 L N 0.860 122.085 121.223 0.003 0.000 2.042 279 L HA -0.269 4.072 4.340 0.002 0.000 0.210 279 L C 1.986 178.862 176.870 0.010 0.000 1.076 279 L CA 2.185 57.029 54.840 0.007 0.000 0.749 279 L CB -1.289 40.773 42.059 0.005 0.000 0.893 279 L HN 0.264 nan 8.230 nan 0.000 0.432 280 D N -0.078 120.327 120.400 0.009 0.000 2.263 280 D HA -0.149 4.492 4.640 0.002 0.000 0.208 280 D C 2.372 178.678 176.300 0.011 0.000 0.971 280 D CA 1.321 55.328 54.000 0.011 0.000 0.867 280 D CB 0.277 41.083 40.800 0.009 0.000 0.929 280 D HN 0.436 nan 8.370 nan 0.000 0.492 281 R N 0.761 121.266 120.500 0.008 0.000 2.057 281 R HA 0.201 4.542 4.340 0.002 0.000 0.229 281 R C 2.359 178.664 176.300 0.009 0.000 1.136 281 R CA 1.615 57.719 56.100 0.007 0.000 0.952 281 R CB -1.359 28.943 30.300 0.005 0.000 0.848 281 R HN 0.223 nan 8.270 nan 0.000 0.430 282 A N 1.267 124.093 122.820 0.010 0.000 1.859 282 A HA -0.066 4.255 4.320 0.002 0.000 0.217 282 A C 2.383 179.978 177.584 0.018 0.000 1.198 282 A CA 1.611 53.656 52.037 0.012 0.000 0.629 282 A CB -0.592 18.417 19.000 0.016 0.000 0.830 282 A HN 0.434 nan 8.150 nan 0.000 0.446 283 L N -1.131 120.105 121.223 0.021 0.000 2.551 283 L HA -0.225 4.116 4.340 0.002 0.000 0.230 283 L C 2.969 179.854 176.870 0.025 0.000 1.163 283 L CA 1.666 56.522 54.840 0.027 0.000 0.826 283 L CB -0.775 41.299 42.059 0.025 0.000 0.943 283 L HN 0.693 nan 8.230 nan 0.000 0.452 284 K N -0.230 120.181 120.400 0.018 0.000 2.202 284 K HA -0.058 4.263 4.320 0.002 0.000 0.201 284 K C 2.064 178.672 176.600 0.014 0.000 1.051 284 K CA 1.101 57.397 56.287 0.015 0.000 0.977 284 K CB -0.973 31.534 32.500 0.011 0.000 0.792 284 K HN 0.425 nan 8.250 nan 0.000 0.469 285 T N -0.253 114.308 114.554 0.011 0.000 2.698 285 T HA -0.106 4.245 4.350 0.002 0.000 0.260 285 T C 2.067 176.774 174.700 0.011 0.000 1.044 285 T CA 1.487 63.591 62.100 0.006 0.000 1.149 285 T CB -0.413 68.454 68.868 -0.002 0.000 0.864 285 T HN 0.369 nan 8.240 nan 0.000 0.419 286 L N 1.405 122.640 121.223 0.020 0.000 2.043 286 L HA -0.033 4.308 4.340 0.002 0.000 0.212 286 L C 2.876 179.777 176.870 0.052 0.000 1.075 286 L CA 1.931 56.795 54.840 0.040 0.000 0.752 286 L CB -0.977 41.118 42.059 0.059 0.000 0.891 286 L HN 0.435 nan 8.230 nan 0.000 0.432 287 A N -0.642 122.203 122.820 0.042 0.000 2.093 287 A HA -0.207 4.114 4.320 0.002 0.000 0.222 287 A C 1.807 179.411 177.584 0.034 0.000 1.162 287 A CA 1.791 53.853 52.037 0.042 0.000 0.655 287 A CB -0.464 18.555 19.000 0.031 0.000 0.805 287 A HN 0.608 nan 8.150 nan 0.000 0.461 288 E N -0.899 119.315 120.200 0.023 0.000 2.368 288 E HA 0.228 4.579 4.350 0.002 0.000 0.188 288 E C -0.793 175.808 176.600 0.002 0.000 1.061 288 E CA -0.122 56.284 56.400 0.010 0.000 0.933 288 E CB -0.032 29.668 29.700 0.000 0.000 1.091 288 E HN 0.363 nan 8.360 nan 0.000 0.458 289 L N 1.347 122.583 121.223 0.023 0.000 2.334 289 L HA 0.362 4.703 4.340 0.002 0.000 0.275 289 L C -2.212 174.681 176.870 0.037 0.000 1.036 289 L CA -2.205 52.643 54.840 0.014 0.000 0.807 289 L CB 0.843 42.955 42.059 0.089 0.000 1.231 289 L HN -0.178 nan 8.230 nan 0.000 0.438 290 P HA -0.014 nan 4.420 nan 0.000 0.266 290 P C 0.186 177.577 177.300 0.152 0.000 1.193 290 P CA 0.029 63.164 63.100 0.058 0.000 0.770 290 P CB 0.379 32.103 31.700 0.039 0.000 0.836 291 E N 1.706 121.978 120.200 0.120 0.000 2.150 291 E HA -0.244 4.107 4.350 0.002 0.000 0.193 291 E C 1.602 178.281 176.600 0.132 0.000 0.985 291 E CA 0.803 57.273 56.400 0.116 0.000 0.814 291 E CB -0.485 29.259 29.700 0.074 0.000 0.752 291 E HN 0.526 nan 8.360 nan 0.000 0.466 292 E N 0.393 120.677 120.200 0.141 0.000 2.086 292 E HA -0.260 4.091 4.350 0.002 0.000 0.200 292 E C 1.618 178.252 176.600 0.057 0.000 1.012 292 E CA 1.659 58.105 56.400 0.077 0.000 0.812 292 E CB -0.175 29.564 29.700 0.065 0.000 0.743 292 E HN 0.509 nan 8.360 nan 0.000 0.453 293 Y N 0.335 120.653 120.300 0.031 0.000 2.153 293 Y HA -0.140 4.411 4.550 0.002 0.000 0.289 293 Y C 2.770 178.771 175.900 0.168 0.000 1.119 293 Y CA 1.689 59.834 58.100 0.075 0.000 1.116 293 Y CB -0.307 38.233 38.460 0.134 0.000 1.004 293 Y HN 0.078 nan 8.280 nan 0.000 0.501 294 R N 0.753 121.465 120.500 0.354 0.000 2.133 294 R HA -0.244 4.097 4.340 0.002 0.000 0.247 294 R C 1.807 178.231 176.300 0.206 0.000 1.151 294 R CA 2.117 58.386 56.100 0.282 0.000 0.971 294 R CB -0.921 29.486 30.300 0.180 0.000 0.866 294 R HN 0.358 nan 8.270 nan 0.000 0.447 295 D N -0.193 120.296 120.400 0.148 0.000 2.144 295 D HA -0.201 4.440 4.640 0.002 0.000 0.199 295 D C 1.567 177.911 176.300 0.073 0.000 0.984 295 D CA 1.017 55.072 54.000 0.093 0.000 0.834 295 D CB -0.087 40.756 40.800 0.071 0.000 0.955 295 D HN 0.345 nan 8.370 nan 0.000 0.465 296 F N 0.309 120.173 119.950 -0.143 0.000 2.206 296 F HA -0.154 4.374 4.527 0.002 0.000 0.298 296 F C 1.677 177.295 175.800 -0.303 0.000 1.090 296 F CA 1.087 58.903 58.000 -0.308 0.000 1.323 296 F CB -0.454 38.211 39.000 -0.559 0.000 1.028 296 F HN -0.077 nan 8.300 nan 0.000 0.492 297 Y N -0.075 120.263 120.300 0.064 0.000 2.420 297 Y HA 0.158 4.709 4.550 0.002 0.000 0.292 297 Y C 2.480 178.352 175.900 -0.048 0.000 1.119 297 Y CA 0.420 58.506 58.100 -0.024 0.000 1.229 297 Y CB -1.368 37.144 38.460 0.087 0.000 1.026 297 Y HN 0.121 nan 8.280 nan 0.000 0.554 298 A N 0.943 123.826 122.820 0.104 0.000 1.865 298 A HA -0.247 4.074 4.320 0.002 0.000 0.217 298 A C 2.276 179.847 177.584 -0.022 0.000 1.191 298 A CA 2.042 54.105 52.037 0.043 0.000 0.623 298 A CB -0.595 18.429 19.000 0.039 0.000 0.826 298 A HN 0.443 nan 8.150 nan 0.000 0.444 299 R N -1.032 119.416 120.500 -0.087 0.000 2.189 299 R HA -0.064 4.277 4.340 0.002 0.000 0.223 299 R C 2.314 178.511 176.300 -0.171 0.000 1.092 299 R CA 1.228 57.250 56.100 -0.130 0.000 0.989 299 R CB -0.271 29.933 30.300 -0.160 0.000 0.876 299 R HN 0.589 nan 8.270 nan 0.000 0.457 300 R N 1.452 121.828 120.500 -0.207 0.000 2.062 300 R HA -0.022 4.319 4.340 0.002 0.000 0.231 300 R C 2.163 178.434 176.300 -0.049 0.000 1.136 300 R CA 1.462 57.464 56.100 -0.164 0.000 0.948 300 R CB -0.245 29.992 30.300 -0.104 0.000 0.845 300 R HN 0.071 nan 8.270 nan 0.000 0.430 301 M N 0.341 119.942 119.600 0.002 0.000 2.089 301 M HA -0.213 4.268 4.480 0.002 0.000 0.257 301 M C 2.305 178.618 176.300 0.022 0.000 1.071 301 M CA 2.418 57.746 55.300 0.048 0.000 1.096 301 M CB -0.484 32.145 32.600 0.049 0.000 1.330 301 M HN 0.326 nan 8.290 nan 0.000 0.403 302 V N -1.041 118.857 119.914 -0.027 0.000 2.548 302 V HA -0.122 3.999 4.120 0.002 0.000 0.249 302 V C 2.495 178.519 176.094 -0.118 0.000 1.055 302 V CA 1.656 63.915 62.300 -0.069 0.000 1.065 302 V CB -1.477 30.305 31.823 -0.069 0.000 0.681 302 V HN 0.450 nan 8.190 nan 0.000 0.462 303 L N 0.198 121.367 121.223 -0.090 0.000 2.079 303 L HA -0.164 4.177 4.340 0.002 0.000 0.210 303 L C 2.736 179.575 176.870 -0.052 0.000 1.081 303 L CA 2.976 57.758 54.840 -0.098 0.000 0.752 303 L CB -2.239 39.766 42.059 -0.090 0.000 0.896 303 L HN 0.787 nan 8.230 nan 0.000 0.433 304 H N -0.843 118.152 119.070 -0.125 0.000 2.307 304 H HA -0.110 4.447 4.556 0.002 0.000 0.303 304 H C 2.410 177.671 175.328 -0.113 0.000 1.073 304 H CA 1.576 57.565 56.048 -0.098 0.000 1.338 304 H CB 0.202 29.925 29.762 -0.066 0.000 1.389 304 H HN 0.552 nan 8.280 nan 0.000 0.503 305 I N 1.148 121.607 120.570 -0.185 0.000 2.194 305 I HA -0.322 3.849 4.170 0.002 0.000 0.246 305 I C 2.261 178.175 176.117 -0.339 0.000 1.093 305 I CA 1.460 62.621 61.300 -0.231 0.000 1.355 305 I CB -0.350 37.580 38.000 -0.117 0.000 1.046 305 I HN 0.439 nan 8.210 nan 0.000 0.413 306 Q N 0.186 119.635 119.800 -0.585 0.000 2.437 306 Q HA -0.182 4.159 4.340 0.002 0.000 0.210 306 Q C 1.103 176.871 176.000 -0.386 0.000 0.972 306 Q CA 1.110 56.313 55.803 -1.000 0.000 0.903 306 Q CB -0.036 28.167 28.738 -0.892 0.000 0.967 306 Q HN 0.544 nan 8.270 nan 0.000 0.486 307 D N -0.099 120.174 120.400 -0.212 0.000 2.652 307 D HA -0.003 4.638 4.640 0.002 0.000 0.261 307 D C 2.051 178.316 176.300 -0.060 0.000 1.024 307 D CA 1.495 55.441 54.000 -0.090 0.000 0.958 307 D CB 0.018 40.797 40.800 -0.034 0.000 1.113 307 D HN 0.128 nan 8.370 nan 0.000 0.471 308 K N 0.234 120.569 120.400 -0.108 0.000 2.366 308 K HA 0.447 4.768 4.320 0.002 0.000 0.198 308 K C 1.546 178.099 176.600 -0.078 0.000 1.044 308 K CA 1.340 57.562 56.287 -0.109 0.000 0.973 308 K CB -0.181 32.184 32.500 -0.225 0.000 0.767 308 K HN 0.225 nan 8.250 nan 0.000 0.475 309 A N -1.783 121.011 122.820 -0.043 0.000 2.263 309 A HA 0.405 4.726 4.320 0.002 0.000 0.200 309 A C 0.860 178.532 177.584 0.145 0.000 1.428 309 A CA -0.398 51.654 52.037 0.025 0.000 1.050 309 A CB 0.152 19.153 19.000 0.002 0.000 1.226 309 A HN 0.435 nan 8.150 nan 0.000 0.501 310 Y N 1.813 122.064 120.300 -0.081 0.000 2.142 310 Y HA 0.177 4.727 4.550 0.002 0.000 0.367 310 Y C 1.825 177.688 175.900 -0.062 0.000 1.278 310 Y CA 0.086 58.142 58.100 -0.073 0.000 1.724 310 Y CB 0.404 38.823 38.460 -0.068 0.000 1.476 310 Y HN 0.425 nan 8.280 nan 0.000 0.685 311 S N 0.000 115.732 115.700 0.053 0.000 2.498 311 S HA 0.000 4.471 4.470 0.002 0.000 0.327 311 S CA 0.000 58.201 58.200 0.002 0.000 1.107 311 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 311 S HN 0.000 nan 8.310 nan 0.000 0.517