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 3ith_1_C DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLC KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWYQLE KEPIVGAETF YVDGAANRET DATA SEQUENCE KLGKAGYVTN KGRQKVVPLT NTTNQKTQLQ AIYLALQDSG LEVNIVTDSQ DATA SEQUENCE YALGIIQAQP DKSESELVNQ IIEQLIKKEK VYLAWVPAHK GIGGNEQVDK DATA SEQUENCE LVSAGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.346 177.300 0.077 0.000 1.155 1 P CA 0.000 63.132 63.100 0.053 0.000 0.800 1 P CB 0.000 31.726 31.700 0.043 0.000 0.726 2 I N 0.775 121.389 120.570 0.074 0.000 2.342 2 I HA 0.236 4.413 4.170 0.011 0.000 0.291 2 I C 1.077 177.253 176.117 0.099 0.000 1.010 2 I CA -0.474 60.882 61.300 0.093 0.000 1.308 2 I CB 1.499 39.549 38.000 0.082 0.000 1.400 2 I HN 0.398 nan 8.210 nan 0.000 0.488 3 S N 7.379 123.159 115.700 0.133 0.000 2.552 3 S HA 0.122 4.599 4.470 0.011 0.000 0.289 3 S C -1.433 173.259 174.600 0.153 0.000 1.304 3 S CA -0.892 57.409 58.200 0.169 0.000 1.063 3 S CB 0.720 64.048 63.200 0.213 0.000 0.848 3 S HN 0.397 nan 8.310 nan 0.000 0.499 4 P HA 0.060 nan 4.420 nan 0.000 0.230 4 P C 0.466 177.878 177.300 0.187 0.000 1.158 4 P CA -0.014 63.153 63.100 0.111 0.000 0.769 4 P CB -0.058 31.644 31.700 0.003 0.000 0.807 5 I N 0.673 121.412 120.570 0.282 0.000 3.094 5 I HA -0.128 4.049 4.170 0.011 0.000 0.291 5 I C 0.544 176.761 176.117 0.168 0.000 1.250 5 I CA -0.172 61.292 61.300 0.274 0.000 1.401 5 I CB 0.042 38.161 38.000 0.200 0.000 1.343 5 I HN -0.047 nan 8.210 nan 0.000 0.599 6 E N 4.086 124.371 120.200 0.142 0.000 2.259 6 E HA 0.191 4.548 4.350 0.011 0.000 0.281 6 E C -0.296 176.356 176.600 0.087 0.000 1.037 6 E CA -0.331 56.132 56.400 0.104 0.000 0.854 6 E CB 0.235 29.990 29.700 0.092 0.000 1.051 6 E HN 0.670 nan 8.360 nan 0.000 0.409 7 T N -0.580 114.024 114.554 0.083 0.000 2.867 7 T HA 0.065 4.421 4.350 0.011 0.000 0.297 7 T C 0.516 175.261 174.700 0.075 0.000 0.989 7 T CA -0.848 61.301 62.100 0.081 0.000 1.159 7 T CB 0.384 69.300 68.868 0.079 0.000 0.928 7 T HN 0.097 nan 8.240 nan 0.000 0.538 8 V N 7.366 127.329 119.914 0.081 0.000 2.540 8 V HA 0.181 4.308 4.120 0.011 0.000 0.297 8 V C -1.424 174.719 176.094 0.082 0.000 1.024 8 V CA -1.277 61.074 62.300 0.084 0.000 1.105 8 V CB -0.144 31.746 31.823 0.110 0.000 0.938 8 V HN 0.852 nan 8.190 nan 0.000 0.482 9 P HA 0.285 nan 4.420 nan 0.000 0.282 9 P C -0.860 176.449 177.300 0.016 0.000 1.262 9 P CA -0.025 63.103 63.100 0.047 0.000 0.773 9 P CB 1.287 33.009 31.700 0.035 0.000 0.879 10 V N 4.317 124.221 119.914 -0.018 0.000 2.715 10 V HA 0.507 4.634 4.120 0.011 0.000 0.310 10 V C 0.341 176.337 176.094 -0.163 0.000 1.054 10 V CA -0.624 61.590 62.300 -0.143 0.000 0.928 10 V CB 2.233 33.888 31.823 -0.280 0.000 1.007 10 V HN 0.471 nan 8.190 nan 0.000 0.437 11 K N 2.445 122.733 120.400 -0.186 0.000 2.443 11 K HA 0.713 5.039 4.320 0.011 0.000 0.251 11 K C -1.462 175.123 176.600 -0.025 0.000 0.972 11 K CA -0.872 55.386 56.287 -0.048 0.000 0.833 11 K CB 2.587 35.050 32.500 -0.062 0.000 1.317 11 K HN 0.434 nan 8.250 nan 0.000 0.441 12 L N 2.035 123.267 121.223 0.015 0.000 2.399 12 L HA 0.327 4.674 4.340 0.011 0.000 0.266 12 L C 0.476 177.323 176.870 -0.039 0.000 1.114 12 L CA -0.620 54.206 54.840 -0.023 0.000 0.804 12 L CB 0.456 42.424 42.059 -0.151 0.000 1.146 12 L HN 0.399 nan 8.230 nan 0.000 0.451 13 K N 2.048 122.428 120.400 -0.033 0.000 2.457 13 K HA 0.008 4.335 4.320 0.011 0.000 0.269 13 K C -2.179 174.408 176.600 -0.022 0.000 0.969 13 K CA -0.948 55.320 56.287 -0.032 0.000 0.921 13 K CB -0.273 32.216 32.500 -0.018 0.000 0.940 13 K HN 0.372 nan 8.250 nan 0.000 0.517 14 P HA -0.013 nan 4.420 nan 0.000 0.275 14 P C 0.194 177.495 177.300 0.003 0.000 1.227 14 P CA 0.165 63.260 63.100 -0.008 0.000 0.781 14 P CB 0.624 32.318 31.700 -0.010 0.000 0.906 15 G N 2.041 110.848 108.800 0.012 0.000 2.283 15 G HA2 -0.235 3.732 3.960 0.011 0.000 0.280 15 G HA3 -0.235 3.732 3.960 0.011 0.000 0.280 15 G C 0.186 175.100 174.900 0.023 0.000 1.029 15 G CA 0.102 45.215 45.100 0.020 0.000 0.840 15 G HN 0.445 nan 8.290 nan 0.000 0.505 16 M N -1.184 118.427 119.600 0.019 0.000 2.852 16 M HA 0.674 5.161 4.480 0.011 0.000 0.301 16 M C -0.200 176.118 176.300 0.030 0.000 1.229 16 M CA -0.584 54.728 55.300 0.020 0.000 0.832 16 M CB 1.905 34.506 32.600 0.003 0.000 1.726 16 M HN 0.217 nan 8.290 nan 0.000 0.497 17 D N -1.147 119.276 120.400 0.038 0.000 2.609 17 D HA 0.534 5.181 4.640 0.011 0.000 0.239 17 D C -0.491 175.845 176.300 0.061 0.000 1.229 17 D CA -0.294 53.758 54.000 0.087 0.000 0.808 17 D CB 1.855 42.754 40.800 0.164 0.000 1.448 17 D HN 0.720 nan 8.370 nan 0.000 0.433 18 G N 0.925 109.771 108.800 0.077 0.000 2.664 18 G HA2 0.358 4.325 3.960 0.011 0.000 0.242 18 G HA3 0.358 4.325 3.960 0.011 0.000 0.242 18 G C -2.181 172.845 174.900 0.210 0.000 1.225 18 G CA -0.807 44.259 45.100 -0.057 0.000 0.849 18 G HN 0.408 nan 8.290 nan 0.000 0.581 19 P HA 0.208 nan 4.420 nan 0.000 0.271 19 P C -0.780 176.675 177.300 0.258 0.000 1.218 19 P CA 0.001 63.215 63.100 0.191 0.000 0.780 19 P CB 1.027 32.822 31.700 0.159 0.000 0.901 20 K N 1.479 121.975 120.400 0.159 0.000 3.146 20 K HA 0.309 4.636 4.320 0.011 0.000 0.168 20 K C -0.541 176.082 176.600 0.038 0.000 1.075 20 K CA -0.450 55.898 56.287 0.102 0.000 0.843 20 K CB 0.965 33.510 32.500 0.076 0.000 1.002 20 K HN 0.202 nan 8.250 nan 0.000 0.597 21 V N 1.252 121.176 119.914 0.017 0.000 2.904 21 V HA 0.320 4.447 4.120 0.011 0.000 0.305 21 V C 0.083 176.116 176.094 -0.102 0.000 1.067 21 V CA -0.590 61.681 62.300 -0.049 0.000 1.044 21 V CB 1.397 33.176 31.823 -0.073 0.000 1.050 21 V HN 0.322 nan 8.190 nan 0.000 0.475 22 K N 1.384 121.678 120.400 -0.176 0.000 2.340 22 K HA 0.650 4.976 4.320 0.011 0.000 0.244 22 K C -0.793 175.552 176.600 -0.424 0.000 0.973 22 K CA -0.610 55.550 56.287 -0.213 0.000 0.828 22 K CB 1.706 34.127 32.500 -0.133 0.000 1.226 22 K HN 0.690 nan 8.250 nan 0.000 0.437 23 Q N 0.791 120.377 119.800 -0.357 0.000 2.348 23 Q HA 0.576 4.923 4.340 0.011 0.000 0.271 23 Q C -1.526 174.319 176.000 -0.258 0.000 1.067 23 Q CA -0.920 54.590 55.803 -0.490 0.000 0.839 23 Q CB 1.124 29.702 28.738 -0.267 0.000 1.354 23 Q HN 0.597 nan 8.270 nan 0.000 0.447 24 W N 3.130 124.493 121.300 0.106 0.000 2.278 24 W HA 0.475 5.142 4.660 0.011 0.000 0.317 24 W C -2.315 174.254 176.519 0.084 0.000 1.030 24 W CA -2.792 54.606 57.345 0.088 0.000 1.334 24 W CB -0.064 29.449 29.460 0.089 0.000 1.215 24 W HN 0.418 nan 8.180 nan 0.000 0.405 25 P HA 0.011 nan 4.420 nan 0.000 0.262 25 P C -0.590 176.803 177.300 0.155 0.000 1.455 25 P CA 0.332 63.528 63.100 0.160 0.000 1.217 25 P CB 0.641 32.400 31.700 0.098 0.000 1.625 26 L N 2.606 123.938 121.223 0.182 0.000 2.309 26 L HA 0.308 4.655 4.340 0.011 0.000 0.282 26 L C 0.478 177.404 176.870 0.092 0.000 1.036 26 L CA -0.398 54.519 54.840 0.128 0.000 0.806 26 L CB 1.305 43.444 42.059 0.133 0.000 1.220 26 L HN 0.357 nan 8.230 nan 0.000 0.429 27 T N 2.335 116.925 114.554 0.060 0.000 1.972 27 T HA -0.167 4.189 4.350 0.011 0.000 0.577 27 T C 1.092 175.812 174.700 0.035 0.000 0.896 27 T CA 0.833 62.960 62.100 0.044 0.000 3.068 27 T CB -0.458 68.439 68.868 0.049 0.000 1.801 27 T HN 0.902 nan 8.240 nan 0.000 0.401 28 E N 2.330 122.543 120.200 0.022 0.000 2.396 28 E HA -0.167 4.190 4.350 0.011 0.000 0.200 28 E C 1.761 178.352 176.600 -0.015 0.000 1.023 28 E CA 1.282 57.685 56.400 0.007 0.000 0.857 28 E CB 0.088 29.790 29.700 0.003 0.000 0.775 28 E HN 0.958 nan 8.360 nan 0.000 0.525 29 E N 0.962 121.153 120.200 -0.015 0.000 2.285 29 E HA -0.133 4.223 4.350 0.011 0.000 0.194 29 E C 1.553 178.094 176.600 -0.098 0.000 0.997 29 E CA 0.540 56.913 56.400 -0.045 0.000 0.845 29 E CB 0.291 29.981 29.700 -0.018 0.000 0.782 29 E HN -0.035 nan 8.360 nan 0.000 0.491 30 K N 0.695 121.058 120.400 -0.061 0.000 2.243 30 K HA 0.021 4.348 4.320 0.011 0.000 0.201 30 K C 1.724 178.265 176.600 -0.099 0.000 1.051 30 K CA 0.214 56.442 56.287 -0.099 0.000 0.970 30 K CB 0.050 32.559 32.500 0.015 0.000 0.755 30 K HN 0.265 nan 8.250 nan 0.000 0.465 31 I N 1.670 122.211 120.570 -0.048 0.000 3.384 31 I HA -0.162 4.015 4.170 0.011 0.000 0.310 31 I C 0.725 176.799 176.117 -0.072 0.000 1.279 31 I CA 0.991 62.269 61.300 -0.037 0.000 1.283 31 I CB -0.755 37.234 38.000 -0.018 0.000 1.011 31 I HN -0.091 nan 8.210 nan 0.000 0.566 32 K N 0.259 120.580 120.400 -0.133 0.000 2.478 32 K HA 0.407 4.733 4.320 0.011 0.000 0.205 32 K C 1.170 177.630 176.600 -0.233 0.000 1.033 32 K CA 0.181 56.371 56.287 -0.162 0.000 1.091 32 K CB 1.332 33.725 32.500 -0.178 0.000 0.844 32 K HN 0.246 nan 8.250 nan 0.000 0.507 33 A N 0.098 122.784 122.820 -0.224 0.000 2.048 33 A HA 0.300 4.627 4.320 0.011 0.000 0.197 33 A C 0.487 178.036 177.584 -0.057 0.000 1.486 33 A CA -0.102 51.818 52.037 -0.196 0.000 1.029 33 A CB 0.326 19.133 19.000 -0.322 0.000 1.101 33 A HN 0.125 nan 8.150 nan 0.000 0.470 34 L N 0.811 122.019 121.223 -0.025 0.000 2.319 34 L HA 0.448 4.795 4.340 0.011 0.000 0.280 34 L C 0.861 177.747 176.870 0.026 0.000 1.099 34 L CA -0.282 54.585 54.840 0.045 0.000 0.828 34 L CB 1.273 43.376 42.059 0.073 0.000 1.150 34 L HN 0.125 nan 8.230 nan 0.000 0.442 35 V N 0.705 120.658 119.914 0.066 0.000 0.373 35 V HA -0.333 3.793 4.120 0.011 0.000 0.092 35 V C 1.774 177.885 176.094 0.028 0.000 2.775 35 V CA 1.825 64.153 62.300 0.046 0.000 3.831 35 V CB -0.871 30.950 31.823 -0.003 0.000 1.082 35 V HN 0.974 nan 8.190 nan 0.000 1.140 36 E N -0.278 119.918 120.200 -0.007 0.000 2.318 36 E HA 0.098 4.455 4.350 0.011 0.000 0.193 36 E C 1.834 178.427 176.600 -0.012 0.000 0.998 36 E CA 1.169 57.557 56.400 -0.021 0.000 0.859 36 E CB 0.136 29.801 29.700 -0.058 0.000 0.812 36 E HN 0.792 nan 8.360 nan 0.000 0.492 37 I N -0.239 120.332 120.570 0.002 0.000 2.810 37 I HA -0.147 4.030 4.170 0.011 0.000 0.262 37 I C 2.174 178.295 176.117 0.007 0.000 1.131 37 I CA -0.026 61.273 61.300 -0.003 0.000 1.453 37 I CB -0.067 37.934 38.000 0.001 0.000 1.161 37 I HN 0.247 nan 8.210 nan 0.000 0.444 38 C N 1.204 120.551 119.300 0.079 0.000 2.413 38 C HA -0.202 4.265 4.460 0.011 0.000 0.276 38 C C 3.177 178.174 174.990 0.013 0.000 1.236 38 C CA 2.021 61.111 59.018 0.120 0.000 1.735 38 C CB -1.279 26.738 27.740 0.462 0.000 2.031 38 C HN 0.618 nan 8.230 nan 0.000 0.474 39 T N 0.013 114.612 114.554 0.074 0.000 2.684 39 T HA -0.266 4.091 4.350 0.011 0.000 0.267 39 T C 1.513 176.195 174.700 -0.031 0.000 1.036 39 T CA 2.006 64.124 62.100 0.031 0.000 1.148 39 T CB -0.466 68.425 68.868 0.039 0.000 0.863 39 T HN 0.554 nan 8.240 nan 0.000 0.436 40 E N 1.038 121.219 120.200 -0.032 0.000 2.153 40 E HA -0.013 4.344 4.350 0.011 0.000 0.194 40 E C 2.164 178.717 176.600 -0.078 0.000 0.988 40 E CA 1.089 57.461 56.400 -0.048 0.000 0.811 40 E CB -0.515 29.159 29.700 -0.043 0.000 0.746 40 E HN 0.618 nan 8.360 nan 0.000 0.466 41 M N -0.275 119.262 119.600 -0.106 0.000 2.156 41 M HA -0.093 4.394 4.480 0.011 0.000 0.264 41 M C 2.332 178.536 176.300 -0.161 0.000 1.067 41 M CA 1.671 56.885 55.300 -0.145 0.000 1.131 41 M CB -0.197 32.296 32.600 -0.178 0.000 1.368 41 M HN 0.133 nan 8.290 nan 0.000 0.416 42 E N 0.968 121.038 120.200 -0.217 0.000 2.160 42 E HA -0.263 4.094 4.350 0.011 0.000 0.195 42 E C 1.956 178.491 176.600 -0.108 0.000 0.991 42 E CA 1.380 57.651 56.400 -0.216 0.000 0.810 42 E CB 0.005 29.566 29.700 -0.232 0.000 0.742 42 E HN 0.347 nan 8.360 nan 0.000 0.466 43 K N 0.292 120.646 120.400 -0.077 0.000 2.057 43 K HA -0.174 4.152 4.320 0.011 0.000 0.207 43 K C 1.756 178.334 176.600 -0.038 0.000 1.049 43 K CA 1.595 57.855 56.287 -0.046 0.000 0.931 43 K CB 0.056 32.534 32.500 -0.036 0.000 0.714 43 K HN 0.162 nan 8.250 nan 0.000 0.440 44 E N -1.005 119.169 120.200 -0.043 0.000 2.285 44 E HA -0.029 4.328 4.350 0.011 0.000 0.194 44 E C 1.046 177.641 176.600 -0.008 0.000 0.997 44 E CA 0.947 57.334 56.400 -0.022 0.000 0.845 44 E CB 0.432 30.117 29.700 -0.026 0.000 0.782 44 E HN 0.638 nan 8.360 nan 0.000 0.491 45 G N 1.783 110.568 108.800 -0.026 0.000 2.148 45 G HA2 -0.204 3.763 3.960 0.011 0.000 0.203 45 G HA3 -0.204 3.763 3.960 0.011 0.000 0.203 45 G C 0.947 175.852 174.900 0.008 0.000 0.993 45 G CA 0.260 45.352 45.100 -0.013 0.000 0.661 45 G HN 0.034 nan 8.290 nan 0.000 0.518 46 K N 0.103 120.508 120.400 0.007 0.000 2.217 46 K HA 0.209 4.536 4.320 0.011 0.000 0.202 46 K C 1.579 178.172 176.600 -0.012 0.000 1.051 46 K CA 1.658 57.996 56.287 0.086 0.000 0.952 46 K CB -0.140 32.440 32.500 0.133 0.000 0.736 46 K HN 0.937 nan 8.250 nan 0.000 0.453 47 I N -4.211 116.259 120.570 -0.168 0.000 3.279 47 I HA 0.454 4.631 4.170 0.011 0.000 0.315 47 I C -1.035 174.913 176.117 -0.283 0.000 1.187 47 I CA -1.066 60.066 61.300 -0.280 0.000 0.953 47 I CB 2.532 40.213 38.000 -0.533 0.000 1.279 47 I HN -0.362 nan 8.210 nan 0.000 0.465 48 S N 1.609 117.166 115.700 -0.238 0.000 2.572 48 S HA 0.323 4.800 4.470 0.011 0.000 0.274 48 S C -0.943 173.700 174.600 0.071 0.000 1.150 48 S CA -0.774 57.359 58.200 -0.111 0.000 0.944 48 S CB 1.720 64.896 63.200 -0.041 0.000 1.071 48 S HN 0.687 nan 8.310 nan 0.000 0.479 49 K N 3.819 124.353 120.400 0.222 0.000 2.436 49 K HA 0.247 4.574 4.320 0.011 0.000 0.275 49 K C -0.420 176.223 176.600 0.071 0.000 0.999 49 K CA 0.146 56.594 56.287 0.269 0.000 0.980 49 K CB -0.009 32.608 32.500 0.195 0.000 0.919 49 K HN 0.775 nan 8.250 nan 0.000 0.484 50 I N -0.855 119.716 120.570 0.001 0.000 2.828 50 I HA 0.447 4.624 4.170 0.011 0.000 0.302 50 I C 0.275 176.361 176.117 -0.051 0.000 1.101 50 I CA -1.399 59.886 61.300 -0.026 0.000 1.031 50 I CB 1.989 39.972 38.000 -0.029 0.000 1.231 50 I HN 0.566 nan 8.210 nan 0.000 0.427 51 G N 3.703 112.477 108.800 -0.043 0.000 2.299 51 G HA2 0.277 4.243 3.960 0.011 0.000 0.256 51 G HA3 0.277 4.243 3.960 0.011 0.000 0.256 51 G C -1.548 173.316 174.900 -0.059 0.000 1.259 51 G CA -0.770 44.301 45.100 -0.048 0.000 0.943 51 G HN 0.646 nan 8.290 nan 0.000 0.479 52 P HA -0.193 nan 4.420 nan 0.000 0.221 52 P C 0.965 178.219 177.300 -0.076 0.000 1.153 52 P CA 1.293 64.348 63.100 -0.075 0.000 0.858 52 P CB 0.227 31.886 31.700 -0.067 0.000 0.783 53 E N -1.066 119.092 120.200 -0.071 0.000 2.296 53 E HA 0.026 4.383 4.350 0.011 0.000 0.196 53 E C 0.390 176.931 176.600 -0.097 0.000 1.143 53 E CA -0.226 56.126 56.400 -0.080 0.000 1.145 53 E CB -0.788 28.872 29.700 -0.066 0.000 1.215 53 E HN 0.183 nan 8.360 nan 0.000 0.447 54 N N 1.962 120.604 118.700 -0.096 0.000 2.767 54 N HA 0.088 4.835 4.740 0.011 0.000 0.238 54 N C -2.097 173.315 175.510 -0.164 0.000 1.083 54 N CA -1.999 50.993 53.050 -0.097 0.000 0.964 54 N CB 0.848 39.307 38.487 -0.046 0.000 1.252 54 N HN -0.094 nan 8.380 nan 0.000 0.512 55 P HA -0.030 nan 4.420 nan 0.000 0.261 55 P C -0.984 175.913 177.300 -0.672 0.000 1.277 55 P CA 1.017 63.796 63.100 -0.537 0.000 0.748 55 P CB -0.424 30.863 31.700 -0.689 0.000 1.062 56 Y N -1.789 118.488 120.300 -0.038 0.000 2.633 56 Y HA 0.667 5.224 4.550 0.012 0.000 0.339 56 Y C 0.621 176.517 175.900 -0.006 0.000 1.045 56 Y CA -1.096 57.000 58.100 -0.006 0.000 1.098 56 Y CB 1.540 40.007 38.460 0.013 0.000 1.296 56 Y HN -0.303 nan 8.280 nan 0.000 0.494 57 N N -0.692 118.124 118.700 0.193 0.000 4.107 57 N HA 0.300 5.047 4.740 0.011 0.000 0.213 57 N C -1.767 173.791 175.510 0.079 0.000 1.216 57 N CA -0.145 52.969 53.050 0.107 0.000 0.925 57 N CB 2.077 40.579 38.487 0.025 0.000 1.541 57 N HN 0.831 nan 8.380 nan 0.000 0.524 58 T N -1.282 113.303 114.554 0.051 0.000 2.838 58 T HA 0.712 5.069 4.350 0.011 0.000 0.292 58 T C -3.056 171.539 174.700 -0.174 0.000 1.113 58 T CA -1.512 60.559 62.100 -0.049 0.000 1.008 58 T CB 2.034 70.879 68.868 -0.037 0.000 1.259 58 T HN 0.120 nan 8.240 nan 0.000 0.520 59 P HA 0.475 nan 4.420 nan 0.000 0.272 59 P C -1.130 175.787 177.300 -0.639 0.000 1.230 59 P CA -0.469 62.316 63.100 -0.526 0.000 0.788 59 P CB 0.538 31.877 31.700 -0.602 0.000 0.949 60 V N 2.116 121.590 119.914 -0.734 0.000 2.733 60 V HA 0.524 4.650 4.120 0.011 0.000 0.306 60 V C -0.752 175.091 176.094 -0.419 0.000 1.084 60 V CA -0.378 61.607 62.300 -0.525 0.000 0.905 60 V CB 1.366 33.088 31.823 -0.168 0.000 1.010 60 V HN 0.328 nan 8.190 nan 0.000 0.424 61 F N 1.419 121.379 119.950 0.018 0.000 2.620 61 F HA 0.931 5.465 4.527 0.012 0.000 0.320 61 F C 0.255 176.103 175.800 0.079 0.000 1.069 61 F CA -1.393 56.650 58.000 0.071 0.000 0.953 61 F CB 2.178 41.230 39.000 0.087 0.000 1.322 61 F HN 0.624 nan 8.300 nan 0.000 0.479 62 A N 1.597 124.616 122.820 0.332 0.000 2.343 62 A HA 0.726 5.053 4.320 0.011 0.000 0.308 62 A C -0.365 177.365 177.584 0.243 0.000 1.092 62 A CA -0.280 51.920 52.037 0.271 0.000 0.751 62 A CB 1.042 20.200 19.000 0.263 0.000 1.203 62 A HN 0.889 nan 8.150 nan 0.000 0.452 63 I N 0.948 121.637 120.570 0.199 0.000 3.904 63 I HA 0.323 4.500 4.170 0.011 0.000 0.235 63 I C 0.529 176.655 176.117 0.015 0.000 1.062 63 I CA -0.054 61.305 61.300 0.099 0.000 1.574 63 I CB 0.190 38.236 38.000 0.077 0.000 1.503 63 I HN 0.548 nan 8.210 nan 0.000 0.463 64 K N 3.024 123.398 120.400 -0.043 0.000 2.436 64 K HA 0.029 4.356 4.320 0.011 0.000 0.282 64 K C -0.271 176.037 176.600 -0.486 0.000 1.044 64 K CA 0.409 56.583 56.287 -0.188 0.000 1.028 64 K CB 0.310 32.721 32.500 -0.148 0.000 0.919 64 K HN 0.118 nan 8.250 nan 0.000 0.474 65 K N 2.547 122.655 120.400 -0.486 0.000 2.181 65 K HA -0.054 4.273 4.320 0.011 0.000 0.239 65 K C 0.067 176.057 176.600 -1.016 0.000 1.073 65 K CA 0.095 55.921 56.287 -0.769 0.000 0.839 65 K CB 0.212 32.478 32.500 -0.391 0.000 1.116 65 K HN 0.368 nan 8.250 nan 0.000 0.518 66 K N 1.821 121.579 120.400 -1.070 0.000 2.333 66 K HA 0.059 4.385 4.320 0.011 0.000 0.241 66 K C -1.336 175.079 176.600 -0.309 0.000 1.193 66 K CA 0.033 55.919 56.287 -0.668 0.000 1.142 66 K CB -0.280 31.929 32.500 -0.484 0.000 1.731 66 K HN 0.374 nan 8.250 nan 0.000 0.344 67 D N 1.500 121.745 120.400 -0.259 0.000 2.502 67 D HA 0.080 4.727 4.640 0.011 0.000 0.301 67 D C -0.591 175.639 176.300 -0.116 0.000 1.202 67 D CA -0.196 53.710 54.000 -0.157 0.000 0.878 67 D CB 1.170 41.881 40.800 -0.148 0.000 1.062 67 D HN 0.320 nan 8.370 nan 0.000 0.499 68 S N 0.251 115.897 115.700 -0.090 0.000 3.490 68 S HA -0.170 4.306 4.470 0.011 0.000 0.301 68 S C -0.178 174.385 174.600 -0.062 0.000 1.233 68 S CA 1.033 59.197 58.200 -0.059 0.000 0.914 68 S CB -0.982 62.191 63.200 -0.046 0.000 1.047 68 S HN 0.486 nan 8.310 nan 0.000 0.602 69 T N 1.210 115.710 114.554 -0.090 0.000 2.993 69 T HA 0.320 4.677 4.350 0.011 0.000 0.312 69 T C -0.968 173.679 174.700 -0.090 0.000 1.115 69 T CA -0.648 61.405 62.100 -0.079 0.000 1.027 69 T CB 1.724 70.538 68.868 -0.091 0.000 1.116 69 T HN 0.230 nan 8.240 nan 0.000 0.464 70 K N 3.251 123.640 120.400 -0.018 0.000 2.231 70 K HA 0.105 4.432 4.320 0.011 0.000 0.275 70 K C 0.854 177.536 176.600 0.137 0.000 1.105 70 K CA -0.569 55.755 56.287 0.062 0.000 0.931 70 K CB 0.196 32.746 32.500 0.083 0.000 1.296 70 K HN 0.585 nan 8.250 nan 0.000 0.446 71 W N 2.453 123.752 121.300 -0.001 0.000 2.480 71 W HA -0.478 4.188 4.660 0.011 0.000 0.345 71 W C 0.949 177.473 176.519 0.008 0.000 1.666 71 W CA 1.970 59.318 57.345 0.005 0.000 1.644 71 W CB -0.695 28.770 29.460 0.009 0.000 0.922 71 W HN 0.743 nan 8.180 nan 0.000 0.483 72 R N -0.224 120.453 120.500 0.295 0.000 3.824 72 R HA -0.250 4.097 4.340 0.011 0.000 0.502 72 R C -0.023 176.385 176.300 0.179 0.000 0.241 72 R CA 1.801 57.996 56.100 0.159 0.000 1.568 72 R CB -1.464 28.892 30.300 0.093 0.000 1.045 72 R HN 0.541 nan 8.270 nan 0.000 0.545 73 K N -0.415 120.060 120.400 0.124 0.000 2.466 73 K HA 0.704 5.031 4.320 0.011 0.000 0.260 73 K C -1.232 175.440 176.600 0.121 0.000 1.011 73 K CA -0.994 55.371 56.287 0.130 0.000 0.871 73 K CB 1.292 33.845 32.500 0.089 0.000 1.404 73 K HN 0.173 nan 8.250 nan 0.000 0.450 74 L N 1.778 123.073 121.223 0.120 0.000 2.415 74 L HA 0.305 4.652 4.340 0.011 0.000 0.268 74 L C -1.009 175.865 176.870 0.007 0.000 0.984 74 L CA -0.572 54.333 54.840 0.108 0.000 0.853 74 L CB 1.792 43.940 42.059 0.149 0.000 1.215 74 L HN 0.529 nan 8.230 nan 0.000 0.419 75 V N 1.161 121.035 119.914 -0.066 0.000 2.583 75 V HA 0.277 4.404 4.120 0.011 0.000 0.287 75 V C -0.006 175.849 176.094 -0.398 0.000 1.051 75 V CA -0.521 61.571 62.300 -0.347 0.000 1.010 75 V CB 1.500 33.061 31.823 -0.437 0.000 0.988 75 V HN 0.653 nan 8.190 nan 0.000 0.478 76 D N 2.376 122.450 120.400 -0.543 0.000 2.454 76 D HA 0.413 5.060 4.640 0.011 0.000 0.225 76 D C -0.030 176.052 176.300 -0.363 0.000 1.081 76 D CA -0.290 53.523 54.000 -0.312 0.000 0.864 76 D CB 0.637 41.331 40.800 -0.177 0.000 1.040 76 D HN 0.368 nan 8.370 nan 0.000 0.517 77 F N 2.075 122.043 119.950 0.031 0.000 2.695 77 F HA 0.261 4.795 4.527 0.012 0.000 0.303 77 F C 2.342 178.189 175.800 0.077 0.000 1.091 77 F CA -0.370 57.669 58.000 0.065 0.000 1.300 77 F CB -0.094 38.971 39.000 0.107 0.000 1.071 77 F HN 0.360 nan 8.300 nan 0.000 0.578 78 R N 0.936 121.548 120.500 0.186 0.000 2.261 78 R HA -0.333 4.014 4.340 0.011 0.000 0.252 78 R C 2.125 178.508 176.300 0.139 0.000 1.116 78 R CA 2.513 58.695 56.100 0.137 0.000 0.942 78 R CB -0.459 29.907 30.300 0.109 0.000 0.932 78 R HN 0.177 nan 8.270 nan 0.000 0.441 79 E N 0.521 120.799 120.200 0.130 0.000 2.012 79 E HA -0.192 4.164 4.350 0.011 0.000 0.197 79 E C 2.044 178.741 176.600 0.161 0.000 1.007 79 E CA 1.519 57.993 56.400 0.124 0.000 0.816 79 E CB -0.643 29.116 29.700 0.099 0.000 0.762 79 E HN 0.343 nan 8.360 nan 0.000 0.451 80 L N 1.982 123.347 121.223 0.236 0.000 2.021 80 L HA -0.251 4.096 4.340 0.011 0.000 0.215 80 L C 1.726 178.749 176.870 0.255 0.000 1.074 80 L CA 1.989 56.991 54.840 0.269 0.000 0.760 80 L CB -0.905 41.399 42.059 0.408 0.000 0.889 80 L HN 0.088 nan 8.230 nan 0.000 0.433 81 N N 0.377 119.229 118.700 0.253 0.000 2.060 81 N HA -0.236 4.510 4.740 0.011 0.000 0.195 81 N C 1.646 177.211 175.510 0.092 0.000 1.028 81 N CA 1.763 54.900 53.050 0.144 0.000 0.861 81 N CB -0.420 38.121 38.487 0.089 0.000 1.029 81 N HN 0.493 nan 8.380 nan 0.000 0.428 82 K N 0.582 121.037 120.400 0.092 0.000 2.442 82 K HA -0.049 4.277 4.320 0.011 0.000 0.199 82 K C 1.029 177.663 176.600 0.057 0.000 1.044 82 K CA 0.754 57.079 56.287 0.063 0.000 0.941 82 K CB 0.035 32.573 32.500 0.064 0.000 0.759 82 K HN 0.334 nan 8.250 nan 0.000 0.472 83 R N 0.401 120.947 120.500 0.077 0.000 2.476 83 R HA 0.039 4.386 4.340 0.011 0.000 0.276 83 R C 0.396 176.733 176.300 0.062 0.000 0.941 83 R CA 0.047 56.180 56.100 0.055 0.000 1.088 83 R CB 0.849 31.174 30.300 0.041 0.000 1.216 83 R HN 0.082 nan 8.270 nan 0.000 0.533 84 T N -0.688 113.929 114.554 0.106 0.000 2.928 84 T HA 0.242 4.599 4.350 0.011 0.000 0.284 84 T C 0.291 174.983 174.700 -0.014 0.000 1.008 84 T CA -0.973 61.200 62.100 0.121 0.000 1.057 84 T CB 1.609 70.632 68.868 0.258 0.000 1.018 84 T HN 0.151 nan 8.240 nan 0.000 0.493 85 Q N 1.561 121.286 119.800 -0.125 0.000 2.469 85 Q HA 0.173 4.519 4.340 0.011 0.000 0.279 85 Q C -0.726 175.089 176.000 -0.309 0.000 1.097 85 Q CA -0.313 55.344 55.803 -0.243 0.000 0.951 85 Q CB 0.135 28.655 28.738 -0.364 0.000 1.297 85 Q HN 0.573 nan 8.270 nan 0.000 0.465 86 D N 0.663 120.923 120.400 -0.233 0.000 2.304 86 D HA 0.256 4.903 4.640 0.011 0.000 0.247 86 D C -0.656 175.489 176.300 -0.258 0.000 1.089 86 D CA 0.057 53.979 54.000 -0.130 0.000 0.910 86 D CB 0.526 41.309 40.800 -0.028 0.000 1.199 86 D HN 0.309 nan 8.370 nan 0.000 0.426 87 F N 0.242 120.141 119.950 -0.085 0.000 2.509 87 F HA 0.339 4.872 4.527 0.010 0.000 0.334 87 F C 0.332 176.168 175.800 0.061 0.000 1.060 87 F CA -1.072 56.901 58.000 -0.044 0.000 0.997 87 F CB 1.368 40.277 39.000 -0.152 0.000 1.271 87 F HN 0.227 nan 8.300 nan 0.000 0.488 88 W N 3.012 124.362 121.300 0.083 0.000 2.329 88 W HA 0.274 4.941 4.660 0.011 0.000 0.312 88 W C -0.773 175.755 176.519 0.014 0.000 1.054 88 W CA -0.754 56.604 57.345 0.021 0.000 1.245 88 W CB 1.118 30.574 29.460 -0.006 0.000 1.255 88 W HN 0.485 nan 8.180 nan 0.000 0.436 89 E N 4.362 124.224 120.200 -0.565 0.000 2.159 89 E HA -0.054 4.303 4.350 0.011 0.000 0.272 89 E C 1.164 177.547 176.600 -0.362 0.000 1.138 89 E CA 0.068 56.225 56.400 -0.406 0.000 0.915 89 E CB 1.264 30.717 29.700 -0.412 0.000 1.028 89 E HN 0.503 nan 8.360 nan 0.000 0.423 90 V N 0.710 120.588 119.914 -0.059 0.000 3.592 90 V HA -0.033 4.093 4.120 0.011 0.000 0.272 90 V C 0.333 176.451 176.094 0.039 0.000 1.228 90 V CA 0.665 63.020 62.300 0.092 0.000 1.173 90 V CB -0.261 31.636 31.823 0.123 0.000 0.873 90 V HN 0.274 nan 8.190 nan 0.000 0.476 91 Q N -0.741 119.041 119.800 -0.030 0.000 2.351 91 Q HA 0.657 5.004 4.340 0.011 0.000 0.273 91 Q C 0.570 176.540 176.000 -0.050 0.000 1.077 91 Q CA -0.536 55.255 55.803 -0.019 0.000 0.843 91 Q CB 2.026 30.765 28.738 0.002 0.000 1.367 91 Q HN 0.293 nan 8.270 nan 0.000 0.449 92 L N -0.653 120.545 121.223 -0.040 0.000 2.095 92 L HA 0.343 4.690 4.340 0.011 0.000 0.204 92 L C 1.051 177.882 176.870 -0.065 0.000 1.080 92 L CA 0.947 55.754 54.840 -0.054 0.000 0.759 92 L CB -0.179 41.847 42.059 -0.055 0.000 0.914 92 L HN 0.667 nan 8.230 nan 0.000 0.439 93 G N -0.975 107.789 108.800 -0.060 0.000 2.561 93 G HA2 0.321 4.288 3.960 0.011 0.000 0.310 93 G HA3 0.321 4.288 3.960 0.011 0.000 0.310 93 G C -1.879 172.995 174.900 -0.043 0.000 1.292 93 G CA -0.516 44.551 45.100 -0.054 0.000 0.811 93 G HN -0.125 nan 8.290 nan 0.000 0.482 94 I N 1.433 121.966 120.570 -0.063 0.000 2.365 94 I HA 0.532 4.709 4.170 0.011 0.000 0.291 94 I C -2.228 173.747 176.117 -0.235 0.000 1.004 94 I CA -2.047 59.169 61.300 -0.140 0.000 1.311 94 I CB 1.333 39.291 38.000 -0.069 0.000 1.401 94 I HN 0.150 nan 8.210 nan 0.000 0.491 95 P HA 0.086 nan 4.420 nan 0.000 0.267 95 P C -0.938 176.204 177.300 -0.264 0.000 1.200 95 P CA 0.332 63.280 63.100 -0.254 0.000 0.772 95 P CB 0.224 31.805 31.700 -0.199 0.000 0.855 96 H N 3.317 122.136 119.070 -0.419 0.000 2.469 96 H HA 0.238 4.800 4.556 0.011 0.000 0.342 96 H C -1.922 172.982 175.328 -0.706 0.000 1.115 96 H CA -2.283 53.401 56.048 -0.607 0.000 1.204 96 H CB 1.866 31.324 29.762 -0.508 0.000 1.492 96 H HN 0.174 nan 8.280 nan 0.000 0.499 97 P HA -0.080 nan 4.420 nan 0.000 0.218 97 P C 0.919 177.865 177.300 -0.589 0.000 1.148 97 P CA 1.544 63.854 63.100 -1.316 0.000 0.822 97 P CB 0.043 30.212 31.700 -2.553 0.000 0.784 98 A N -0.517 122.174 122.820 -0.216 0.000 2.239 98 A HA 0.116 4.443 4.320 0.011 0.000 0.209 98 A C 2.184 180.124 177.584 0.594 0.000 1.171 98 A CA 1.324 53.666 52.037 0.507 0.000 0.768 98 A CB -1.458 18.043 19.000 0.835 0.000 0.790 98 A HN 0.297 nan 8.150 nan 0.000 0.478 99 G N -0.538 108.389 108.800 0.212 0.000 2.539 99 G HA2 0.245 4.211 3.960 0.011 0.000 0.215 99 G HA3 0.245 4.211 3.960 0.011 0.000 0.215 99 G C 0.642 175.674 174.900 0.220 0.000 1.141 99 G CA -0.266 44.895 45.100 0.102 0.000 0.806 99 G HN 0.415 nan 8.290 nan 0.000 0.533 100 L N 0.917 122.254 121.223 0.191 0.000 2.543 100 L HA 0.145 4.491 4.340 0.011 0.000 0.285 100 L C 0.378 177.407 176.870 0.264 0.000 1.236 100 L CA 0.416 55.345 54.840 0.148 0.000 0.871 100 L CB 0.510 42.574 42.059 0.009 0.000 1.121 100 L HN 0.070 nan 8.230 nan 0.000 0.501 101 K N 2.363 122.867 120.400 0.173 0.000 2.123 101 K HA 0.357 4.684 4.320 0.011 0.000 0.248 101 K C -0.497 176.097 176.600 -0.011 0.000 0.969 101 K CA -1.021 55.369 56.287 0.172 0.000 0.882 101 K CB 1.386 33.997 32.500 0.185 0.000 1.080 101 K HN 0.342 nan 8.250 nan 0.000 0.441 102 K N 2.134 122.545 120.400 0.018 0.000 2.412 102 K HA 0.030 4.357 4.320 0.011 0.000 0.281 102 K C -0.486 176.097 176.600 -0.029 0.000 1.027 102 K CA 0.446 56.709 56.287 -0.039 0.000 0.989 102 K CB 0.452 33.000 32.500 0.079 0.000 0.935 102 K HN 0.265 nan 8.250 nan 0.000 0.475 103 K N 2.861 123.227 120.400 -0.058 0.000 2.395 103 K HA 0.153 4.479 4.320 0.011 0.000 0.247 103 K C 0.371 176.932 176.600 -0.064 0.000 0.973 103 K CA -0.651 55.606 56.287 -0.049 0.000 0.828 103 K CB 1.700 34.162 32.500 -0.064 0.000 1.272 103 K HN 0.422 nan 8.250 nan 0.000 0.439 104 K N 0.529 120.885 120.400 -0.073 0.000 2.002 104 K HA 0.016 4.343 4.320 0.011 0.000 0.209 104 K C 0.002 176.508 176.600 -0.156 0.000 1.048 104 K CA 1.243 57.480 56.287 -0.084 0.000 0.930 104 K CB 0.195 32.653 32.500 -0.069 0.000 0.714 104 K HN 0.443 nan 8.250 nan 0.000 0.438 105 S N -0.196 115.340 115.700 -0.272 0.000 2.526 105 S HA 0.502 4.978 4.470 0.011 0.000 0.293 105 S C -1.336 172.901 174.600 -0.605 0.000 1.092 105 S CA -0.881 57.009 58.200 -0.517 0.000 0.980 105 S CB 2.679 65.384 63.200 -0.825 0.000 1.048 105 S HN -0.024 nan 8.310 nan 0.000 0.483 106 V N 2.789 122.414 119.914 -0.482 0.000 2.610 106 V HA 0.476 4.602 4.120 0.011 0.000 0.298 106 V C -0.642 175.428 176.094 -0.040 0.000 1.067 106 V CA -0.552 61.585 62.300 -0.271 0.000 0.894 106 V CB 2.077 33.840 31.823 -0.100 0.000 1.015 106 V HN 0.965 nan 8.190 nan 0.000 0.432 107 T N 3.610 118.207 114.554 0.071 0.000 2.885 107 T HA 0.680 5.036 4.350 0.011 0.000 0.285 107 T C -0.604 174.189 174.700 0.155 0.000 1.019 107 T CA -0.655 61.572 62.100 0.211 0.000 1.010 107 T CB 2.317 71.284 68.868 0.166 0.000 1.022 107 T HN 0.281 nan 8.240 nan 0.000 0.466 108 V N 3.587 123.675 119.914 0.290 0.000 2.326 108 V HA 0.350 4.476 4.120 0.011 0.000 0.281 108 V C 0.010 176.207 176.094 0.171 0.000 1.015 108 V CA -0.716 61.687 62.300 0.171 0.000 0.823 108 V CB 0.743 32.657 31.823 0.153 0.000 1.009 108 V HN 0.709 nan 8.190 nan 0.000 0.436 109 L N 3.470 124.765 121.223 0.121 0.000 2.472 109 L HA 0.442 4.789 4.340 0.011 0.000 0.260 109 L C 0.129 177.072 176.870 0.122 0.000 1.209 109 L CA -0.059 54.842 54.840 0.102 0.000 0.817 109 L CB 0.610 42.705 42.059 0.059 0.000 1.106 109 L HN 0.623 nan 8.230 nan 0.000 0.479 110 D N -0.213 120.243 120.400 0.093 0.000 2.342 110 D HA 0.414 5.061 4.640 0.011 0.000 0.243 110 D C -1.143 175.196 176.300 0.064 0.000 1.019 110 D CA -0.445 53.603 54.000 0.079 0.000 0.864 110 D CB 2.108 42.942 40.800 0.056 0.000 1.315 110 D HN 0.083 nan 8.370 nan 0.000 0.468 111 V N 4.032 123.979 119.914 0.055 0.000 2.250 111 V HA 0.437 4.564 4.120 0.011 0.000 0.268 111 V C 1.378 177.456 176.094 -0.026 0.000 1.043 111 V CA -0.189 62.143 62.300 0.052 0.000 0.814 111 V CB 0.786 32.695 31.823 0.145 0.000 1.072 111 V HN 0.829 nan 8.190 nan 0.000 0.451 112 G N 2.043 110.834 108.800 -0.015 0.000 2.421 112 G HA2 -0.105 3.862 3.960 0.011 0.000 0.217 112 G HA3 -0.105 3.862 3.960 0.011 0.000 0.217 112 G C 0.635 175.515 174.900 -0.033 0.000 1.143 112 G CA 0.175 45.254 45.100 -0.035 0.000 0.784 112 G HN 0.630 nan 8.290 nan 0.000 0.541 113 D N 1.659 122.058 120.400 -0.001 0.000 2.813 113 D HA 0.349 4.995 4.640 0.011 0.000 0.248 113 D C 1.815 178.071 176.300 -0.073 0.000 1.254 113 D CA 0.457 54.471 54.000 0.024 0.000 0.921 113 D CB -0.069 40.776 40.800 0.075 0.000 1.118 113 D HN 0.274 nan 8.370 nan 0.000 0.450 114 A N 0.445 123.134 122.820 -0.218 0.000 2.673 114 A HA -0.261 4.066 4.320 0.011 0.000 0.193 114 A C 1.159 178.284 177.584 -0.765 0.000 1.078 114 A CA 1.275 52.930 52.037 -0.638 0.000 0.969 114 A CB -0.792 17.818 19.000 -0.651 0.000 0.792 114 A HN 0.362 nan 8.150 nan 0.000 0.564 115 Y N -2.166 117.877 120.300 -0.429 0.000 2.457 115 Y HA 0.283 4.839 4.550 0.010 0.000 0.263 115 Y C 0.912 176.606 175.900 -0.344 0.000 1.164 115 Y CA -0.612 57.231 58.100 -0.430 0.000 1.274 115 Y CB -0.279 37.908 38.460 -0.456 0.000 1.097 115 Y HN 0.287 nan 8.280 nan 0.000 0.523 116 F N -0.363 119.605 119.950 0.031 0.000 2.777 116 F HA 0.263 4.797 4.527 0.012 0.000 0.291 116 F C 0.781 176.619 175.800 0.063 0.000 1.187 116 F CA -0.114 57.929 58.000 0.071 0.000 1.406 116 F CB -0.109 38.932 39.000 0.067 0.000 0.982 116 F HN -0.199 nan 8.300 nan 0.000 0.509 117 S N -1.575 114.228 115.700 0.172 0.000 2.971 117 S HA 0.671 5.148 4.470 0.011 0.000 0.320 117 S C -0.574 174.127 174.600 0.168 0.000 1.111 117 S CA -0.794 57.506 58.200 0.166 0.000 0.870 117 S CB 1.702 64.997 63.200 0.158 0.000 1.331 117 S HN -0.240 nan 8.310 nan 0.000 0.635 118 V N 2.687 122.708 119.914 0.179 0.000 3.625 118 V HA -0.099 4.028 4.120 0.011 0.000 0.501 118 V C -2.433 173.740 176.094 0.131 0.000 0.682 118 V CA -0.212 62.192 62.300 0.173 0.000 2.035 118 V CB -1.310 30.648 31.823 0.224 0.000 2.457 118 V HN 0.712 nan 8.190 nan 0.000 0.508 119 P HA 0.413 nan 4.420 nan 0.000 0.274 119 P C -0.544 176.801 177.300 0.075 0.000 1.237 119 P CA -0.476 62.680 63.100 0.094 0.000 0.793 119 P CB 1.278 33.033 31.700 0.091 0.000 0.977 120 L N 2.045 123.300 121.223 0.053 0.000 2.289 120 L HA 0.341 4.688 4.340 0.011 0.000 0.285 120 L C 0.090 176.996 176.870 0.061 0.000 1.049 120 L CA -0.499 54.355 54.840 0.023 0.000 0.804 120 L CB 0.114 42.146 42.059 -0.046 0.000 1.195 120 L HN 0.246 nan 8.230 nan 0.000 0.428 121 D N 2.974 123.419 120.400 0.076 0.000 2.819 121 D HA -0.155 4.492 4.640 0.011 0.000 0.236 121 D C 1.166 177.541 176.300 0.125 0.000 1.181 121 D CA 0.657 54.718 54.000 0.102 0.000 0.855 121 D CB 0.696 41.560 40.800 0.108 0.000 1.146 121 D HN 0.729 nan 8.370 nan 0.000 0.540 122 E N 3.066 123.322 120.200 0.094 0.000 2.095 122 E HA -0.283 4.074 4.350 0.011 0.000 0.212 122 E C 1.028 177.685 176.600 0.095 0.000 1.044 122 E CA 2.221 58.669 56.400 0.080 0.000 0.857 122 E CB -0.026 29.711 29.700 0.062 0.000 0.764 122 E HN 0.593 nan 8.360 nan 0.000 0.462 123 D N -1.144 119.329 120.400 0.122 0.000 2.271 123 D HA -0.183 4.464 4.640 0.011 0.000 0.207 123 D C 1.511 177.936 176.300 0.208 0.000 0.983 123 D CA 0.943 55.027 54.000 0.140 0.000 0.878 123 D CB -0.248 40.647 40.800 0.159 0.000 0.920 123 D HN 0.300 nan 8.370 nan 0.000 0.479 124 F N 0.763 120.768 119.950 0.091 0.000 2.721 124 F HA 0.191 4.726 4.527 0.013 0.000 0.301 124 F C 1.979 177.822 175.800 0.072 0.000 1.096 124 F CA -0.273 57.842 58.000 0.191 0.000 1.308 124 F CB 0.295 39.375 39.000 0.134 0.000 1.086 124 F HN -0.291 nan 8.300 nan 0.000 0.587 125 R N 1.351 121.880 120.500 0.047 0.000 2.083 125 R HA -0.217 4.130 4.340 0.011 0.000 0.237 125 R C 2.288 178.496 176.300 -0.153 0.000 1.137 125 R CA 2.112 58.188 56.100 -0.040 0.000 0.951 125 R CB -0.637 29.670 30.300 0.012 0.000 0.851 125 R HN 0.370 nan 8.270 nan 0.000 0.434 126 K N 0.565 120.827 120.400 -0.230 0.000 2.044 126 K HA -0.295 4.031 4.320 0.011 0.000 0.224 126 K C 1.852 178.237 176.600 -0.358 0.000 1.056 126 K CA 2.500 58.605 56.287 -0.303 0.000 0.962 126 K CB -1.240 31.006 32.500 -0.423 0.000 0.730 126 K HN 0.178 nan 8.250 nan 0.000 0.453 127 Y N 2.269 122.288 120.300 -0.468 0.000 2.271 127 Y HA -0.197 4.359 4.550 0.011 0.000 0.284 127 Y C 2.450 178.180 175.900 -0.282 0.000 1.189 127 Y CA 1.637 59.378 58.100 -0.598 0.000 1.229 127 Y CB -1.151 36.734 38.460 -0.958 0.000 0.973 127 Y HN 0.519 nan 8.280 nan 0.000 0.537 128 T N -1.915 112.589 114.554 -0.083 0.000 3.312 128 T HA 0.579 4.936 4.350 0.011 0.000 0.251 128 T C 0.525 175.450 174.700 0.375 0.000 1.012 128 T CA -0.122 62.068 62.100 0.150 0.000 0.925 128 T CB -0.805 68.071 68.868 0.014 0.000 1.049 128 T HN 0.285 nan 8.240 nan 0.000 0.583 129 A N 1.856 124.819 122.820 0.238 0.000 2.477 129 A HA 0.582 4.909 4.320 0.011 0.000 0.246 129 A C -0.048 177.724 177.584 0.315 0.000 1.078 129 A CA -0.645 51.520 52.037 0.213 0.000 0.770 129 A CB -0.323 18.736 19.000 0.099 0.000 1.011 129 A HN 0.759 nan 8.150 nan 0.000 0.494 130 F N 0.207 120.218 119.950 0.103 0.000 2.631 130 F HA 0.891 5.425 4.527 0.011 0.000 0.328 130 F C 0.013 175.807 175.800 -0.010 0.000 1.067 130 F CA -0.644 57.371 58.000 0.024 0.000 0.969 130 F CB 1.315 40.321 39.000 0.010 0.000 1.332 130 F HN 0.568 nan 8.300 nan 0.000 0.490 131 T N -0.521 114.016 114.554 -0.028 0.000 2.906 131 T HA 0.731 5.088 4.350 0.011 0.000 0.295 131 T C -0.890 173.769 174.700 -0.068 0.000 1.075 131 T CA -0.734 61.265 62.100 -0.169 0.000 1.005 131 T CB 1.929 70.718 68.868 -0.132 0.000 1.136 131 T HN 0.734 nan 8.240 nan 0.000 0.498 132 I N 2.619 123.105 120.570 -0.140 0.000 2.377 132 I HA 0.356 4.533 4.170 0.011 0.000 0.293 132 I C -2.172 173.904 176.117 -0.067 0.000 0.987 132 I CA -2.815 58.445 61.300 -0.067 0.000 1.185 132 I CB 2.210 40.157 38.000 -0.089 0.000 1.341 132 I HN 0.427 nan 8.210 nan 0.000 0.455 133 P HA 0.056 nan 4.420 nan 0.000 0.269 133 P C -0.047 177.239 177.300 -0.022 0.000 1.263 133 P CA -0.174 62.917 63.100 -0.015 0.000 0.813 133 P CB 0.326 32.041 31.700 0.025 0.000 0.868 134 S N 4.928 120.605 115.700 -0.038 0.000 2.580 134 S HA 0.087 4.564 4.470 0.011 0.000 0.261 134 S C 1.082 175.668 174.600 -0.022 0.000 1.366 134 S CA -0.814 57.362 58.200 -0.040 0.000 0.996 134 S CB 0.115 63.287 63.200 -0.047 0.000 0.902 134 S HN 0.520 nan 8.310 nan 0.000 0.566 135 I N -0.622 119.934 120.570 -0.023 0.000 2.505 135 I HA 0.208 4.384 4.170 0.011 0.000 0.287 135 I C -0.531 175.580 176.117 -0.011 0.000 1.104 135 I CA -0.366 60.925 61.300 -0.014 0.000 1.387 135 I CB -1.714 36.276 38.000 -0.017 0.000 1.404 135 I HN 0.746 nan 8.210 nan 0.000 0.528 136 N N 6.464 125.162 118.700 -0.003 0.000 2.780 136 N HA -0.290 4.457 4.740 0.011 0.000 0.296 136 N C -0.146 175.362 175.510 -0.004 0.000 1.074 136 N CA 1.197 54.247 53.050 0.000 0.000 0.806 136 N CB -1.352 37.136 38.487 0.001 0.000 0.966 136 N HN 0.746 nan 8.380 nan 0.000 0.585 137 N N -0.835 117.862 118.700 -0.006 0.000 2.722 137 N HA -0.259 4.488 4.740 0.011 0.000 0.274 137 N C 0.328 175.830 175.510 -0.012 0.000 0.987 137 N CA 1.156 54.201 53.050 -0.009 0.000 0.817 137 N CB -0.292 38.194 38.487 -0.003 0.000 0.921 137 N HN 0.789 nan 8.380 nan 0.000 0.565 138 E N -1.129 119.061 120.200 -0.016 0.000 2.603 138 E HA 0.069 4.426 4.350 0.011 0.000 0.218 138 E C -0.222 176.365 176.600 -0.023 0.000 0.878 138 E CA 0.707 57.097 56.400 -0.017 0.000 1.348 138 E CB 0.810 30.501 29.700 -0.015 0.000 1.318 138 E HN 0.566 nan 8.360 nan 0.000 0.673 139 T N -1.405 113.132 114.554 -0.028 0.000 2.864 139 T HA 0.585 4.942 4.350 0.011 0.000 0.299 139 T C -2.809 171.865 174.700 -0.044 0.000 1.166 139 T CA -1.887 60.191 62.100 -0.036 0.000 1.007 139 T CB 1.616 70.461 68.868 -0.037 0.000 1.219 139 T HN -0.212 nan 8.240 nan 0.000 0.506 140 P HA 0.372 nan 4.420 nan 0.000 0.273 140 P C 0.438 177.689 177.300 -0.081 0.000 1.250 140 P CA -0.103 62.957 63.100 -0.066 0.000 0.793 140 P CB 0.198 31.854 31.700 -0.072 0.000 1.011 141 G N 0.201 108.944 108.800 -0.096 0.000 2.543 141 G HA2 0.439 4.406 3.960 0.011 0.000 0.290 141 G HA3 0.439 4.406 3.960 0.011 0.000 0.290 141 G C -0.284 174.507 174.900 -0.181 0.000 1.310 141 G CA -0.647 44.380 45.100 -0.121 0.000 1.025 141 G HN 0.374 nan 8.290 nan 0.000 0.502 142 I N 0.739 121.160 120.570 -0.248 0.000 2.337 142 I HA 0.253 4.430 4.170 0.011 0.000 0.291 142 I C 0.454 176.262 176.117 -0.516 0.000 1.046 142 I CA -0.171 60.877 61.300 -0.419 0.000 1.324 142 I CB 0.674 38.353 38.000 -0.534 0.000 1.409 142 I HN 0.298 nan 8.210 nan 0.000 0.494 143 R N 6.429 126.651 120.500 -0.464 0.000 2.215 143 R HA 0.398 4.745 4.340 0.011 0.000 0.337 143 R C -1.313 174.765 176.300 -0.369 0.000 1.010 143 R CA -0.580 55.295 56.100 -0.375 0.000 0.871 143 R CB 0.968 31.143 30.300 -0.209 0.000 1.134 143 R HN 0.322 nan 8.270 nan 0.000 0.477 144 Y N 1.874 121.852 120.300 -0.536 0.000 2.429 144 Y HA 0.199 4.756 4.550 0.012 0.000 0.342 144 Y C 0.482 176.124 175.900 -0.430 0.000 1.004 144 Y CA -1.300 56.460 58.100 -0.566 0.000 1.075 144 Y CB 1.863 39.795 38.460 -0.880 0.000 1.214 144 Y HN 0.461 nan 8.280 nan 0.000 0.455 145 Q N 1.986 121.781 119.800 -0.007 0.000 2.297 145 Q HA 0.480 4.827 4.340 0.011 0.000 0.268 145 Q C -1.787 174.275 176.000 0.104 0.000 1.045 145 Q CA -0.843 55.006 55.803 0.077 0.000 0.861 145 Q CB 1.913 30.675 28.738 0.040 0.000 1.344 145 Q HN 0.685 nan 8.270 nan 0.000 0.452 146 Y N 1.320 121.704 120.300 0.139 0.000 2.320 146 Y HA 0.220 4.777 4.550 0.011 0.000 0.324 146 Y C 0.868 176.785 175.900 0.028 0.000 1.190 146 Y CA 0.040 58.209 58.100 0.116 0.000 1.215 146 Y CB 1.405 39.923 38.460 0.098 0.000 1.221 146 Y HN 0.756 nan 8.280 nan 0.000 0.486 147 N N 0.519 119.360 118.700 0.234 0.000 2.564 147 N HA 0.033 4.780 4.740 0.011 0.000 0.202 147 N C 0.002 175.587 175.510 0.126 0.000 1.052 147 N CA 0.616 53.744 53.050 0.130 0.000 0.872 147 N CB 0.312 38.850 38.487 0.085 0.000 1.303 147 N HN 0.393 nan 8.380 nan 0.000 0.440 148 V N -0.217 119.808 119.914 0.186 0.000 3.513 148 V HA 0.466 4.593 4.120 0.011 0.000 0.297 148 V C 0.458 176.554 176.094 0.003 0.000 1.058 148 V CA -0.961 61.412 62.300 0.121 0.000 1.003 148 V CB 0.251 32.180 31.823 0.177 0.000 1.236 148 V HN -0.062 nan 8.190 nan 0.000 0.436 149 L N 1.779 122.950 121.223 -0.086 0.000 2.385 149 L HA 0.367 4.714 4.340 0.011 0.000 0.281 149 L C -2.232 174.357 176.870 -0.469 0.000 1.106 149 L CA -1.333 53.372 54.840 -0.225 0.000 0.856 149 L CB -0.237 41.776 42.059 -0.076 0.000 1.186 149 L HN 0.451 nan 8.230 nan 0.000 0.453 150 P HA -0.101 nan 4.420 nan 0.000 0.264 150 P C 0.215 177.160 177.300 -0.592 0.000 1.179 150 P CA -0.011 62.465 63.100 -1.040 0.000 0.763 150 P CB 0.596 31.508 31.700 -1.313 0.000 0.806 151 Q N 2.487 121.978 119.800 -0.515 0.000 2.439 151 Q HA -0.069 4.278 4.340 0.011 0.000 0.211 151 Q C 1.624 177.618 176.000 -0.009 0.000 0.978 151 Q CA 2.223 57.875 55.803 -0.252 0.000 0.897 151 Q CB -0.723 28.018 28.738 0.006 0.000 0.956 151 Q HN 0.650 nan 8.270 nan 0.000 0.483 152 G N -1.764 107.079 108.800 0.071 0.000 2.828 152 G HA2 -0.071 3.896 3.960 0.011 0.000 0.201 152 G HA3 -0.071 3.896 3.960 0.011 0.000 0.201 152 G C -0.374 174.553 174.900 0.045 0.000 1.102 152 G CA -0.149 45.029 45.100 0.130 0.000 0.815 152 G HN 0.403 nan 8.290 nan 0.000 0.590 153 W N 2.339 123.473 121.300 -0.277 0.000 2.852 153 W HA -0.180 4.486 4.660 0.010 0.000 0.304 153 W C 1.716 178.047 176.519 -0.313 0.000 0.925 153 W CA 1.010 58.117 57.345 -0.396 0.000 1.187 153 W CB 0.647 29.716 29.460 -0.651 0.000 1.122 153 W HN 0.189 nan 8.180 nan 0.000 0.531 154 K N 2.788 122.639 120.400 -0.915 0.000 2.211 154 K HA -0.042 4.285 4.320 0.011 0.000 0.203 154 K C 1.979 177.790 176.600 -1.314 0.000 1.050 154 K CA 1.536 57.312 56.287 -0.853 0.000 0.945 154 K CB -0.547 31.626 32.500 -0.544 0.000 0.732 154 K HN 0.670 nan 8.250 nan 0.000 0.451 155 G N -0.485 106.840 108.800 -2.457 0.000 2.712 155 G HA2 -0.094 3.873 3.960 0.011 0.000 0.212 155 G HA3 -0.094 3.873 3.960 0.011 0.000 0.212 155 G C 1.188 175.246 174.900 -1.403 0.000 1.142 155 G CA 0.231 43.748 45.100 -2.639 0.000 0.789 155 G HN 0.213 nan 8.290 nan 0.000 0.535 156 S N 1.772 116.921 115.700 -0.918 0.000 2.343 156 S HA -0.078 4.399 4.470 0.011 0.000 0.219 156 S C 0.183 174.304 174.600 -0.798 0.000 1.033 156 S CA 1.482 59.301 58.200 -0.635 0.000 1.014 156 S CB -0.787 62.015 63.200 -0.663 0.000 0.915 156 S HN 0.366 nan 8.310 nan 0.000 0.435 157 P HA 0.049 nan 4.420 nan 0.000 0.217 157 P C 1.320 178.477 177.300 -0.238 0.000 1.151 157 P CA 1.343 64.186 63.100 -0.429 0.000 0.828 157 P CB -0.134 31.395 31.700 -0.285 0.000 0.788 158 A N 0.113 122.696 122.820 -0.394 0.000 1.877 158 A HA -0.149 4.178 4.320 0.011 0.000 0.216 158 A C 2.347 179.813 177.584 -0.197 0.000 1.186 158 A CA 1.471 53.331 52.037 -0.295 0.000 0.620 158 A CB -1.563 17.184 19.000 -0.421 0.000 0.822 158 A HN 0.115 nan 8.150 nan 0.000 0.443 159 I N -2.016 118.398 120.570 -0.260 0.000 2.286 159 I HA -0.143 4.033 4.170 0.011 0.000 0.245 159 I C 2.277 178.401 176.117 0.013 0.000 1.104 159 I CA 1.038 62.286 61.300 -0.086 0.000 1.397 159 I CB -0.259 37.713 38.000 -0.047 0.000 1.072 159 I HN 0.441 nan 8.210 nan 0.000 0.417 160 F N 1.757 121.644 119.950 -0.105 0.000 2.043 160 F HA -0.342 4.193 4.527 0.015 0.000 0.297 160 F C 2.683 178.495 175.800 0.020 0.000 1.121 160 F CA 2.261 60.274 58.000 0.021 0.000 1.199 160 F CB -0.766 38.353 39.000 0.199 0.000 0.968 160 F HN 0.062 nan 8.300 nan 0.000 0.478 161 Q N -0.370 119.316 119.800 -0.189 0.000 2.181 161 Q HA -0.225 4.122 4.340 0.011 0.000 0.205 161 Q C 2.346 178.209 176.000 -0.228 0.000 0.980 161 Q CA 1.876 57.504 55.803 -0.291 0.000 0.862 161 Q CB -0.376 28.305 28.738 -0.095 0.000 0.905 161 Q HN 0.533 nan 8.270 nan 0.000 0.429 162 S N -0.533 115.084 115.700 -0.138 0.000 2.338 162 S HA -0.113 4.364 4.470 0.011 0.000 0.218 162 S C 2.035 176.564 174.600 -0.119 0.000 1.032 162 S CA 1.515 59.663 58.200 -0.086 0.000 0.999 162 S CB -0.340 62.844 63.200 -0.027 0.000 0.905 162 S HN 0.518 nan 8.310 nan 0.000 0.439 163 S N 1.214 116.844 115.700 -0.117 0.000 2.387 163 S HA -0.144 4.333 4.470 0.011 0.000 0.230 163 S C 1.823 176.300 174.600 -0.206 0.000 1.035 163 S CA 1.795 59.929 58.200 -0.111 0.000 1.014 163 S CB -0.480 62.710 63.200 -0.017 0.000 0.836 163 S HN 0.563 nan 8.310 nan 0.000 0.466 164 M N 1.619 121.017 119.600 -0.338 0.000 2.175 164 M HA -0.052 4.435 4.480 0.011 0.000 0.264 164 M C 1.966 178.134 176.300 -0.219 0.000 1.063 164 M CA 1.551 56.642 55.300 -0.348 0.000 1.119 164 M CB -1.123 31.137 32.600 -0.568 0.000 1.377 164 M HN 0.171 nan 8.290 nan 0.000 0.415 165 T N 0.286 114.735 114.554 -0.175 0.000 2.746 165 T HA -0.136 4.221 4.350 0.011 0.000 0.267 165 T C 1.773 176.411 174.700 -0.104 0.000 1.039 165 T CA 1.586 63.627 62.100 -0.099 0.000 1.142 165 T CB -0.210 68.620 68.868 -0.063 0.000 0.866 165 T HN 0.427 nan 8.240 nan 0.000 0.444 166 K N 0.463 120.783 120.400 -0.134 0.000 2.209 166 K HA 0.085 4.412 4.320 0.011 0.000 0.204 166 K C 2.009 178.443 176.600 -0.276 0.000 1.048 166 K CA 0.944 57.139 56.287 -0.153 0.000 0.940 166 K CB -0.154 32.266 32.500 -0.134 0.000 0.729 166 K HN 0.373 nan 8.250 nan 0.000 0.451 167 I N 0.360 120.715 120.570 -0.359 0.000 2.852 167 I HA -0.132 4.045 4.170 0.011 0.000 0.264 167 I C 1.740 177.709 176.117 -0.247 0.000 1.179 167 I CA 0.592 61.531 61.300 -0.602 0.000 1.480 167 I CB 0.118 37.747 38.000 -0.620 0.000 1.111 167 I HN 0.077 nan 8.210 nan 0.000 0.441 168 L N 0.242 121.397 121.223 -0.113 0.000 2.270 168 L HA -0.063 4.284 4.340 0.011 0.000 0.210 168 L C 2.466 179.368 176.870 0.054 0.000 1.104 168 L CA 0.602 55.446 54.840 0.007 0.000 0.804 168 L CB -0.436 41.620 42.059 -0.005 0.000 0.937 168 L HN 0.242 nan 8.230 nan 0.000 0.450 169 E N 1.256 121.458 120.200 0.004 0.000 2.086 169 E HA -0.265 4.091 4.350 0.011 0.000 0.205 169 E C -0.614 176.013 176.600 0.045 0.000 1.027 169 E CA 2.090 58.504 56.400 0.022 0.000 0.830 169 E CB -0.755 28.941 29.700 -0.006 0.000 0.751 169 E HN 0.310 nan 8.360 nan 0.000 0.456 170 P HA -0.121 nan 4.420 nan 0.000 0.219 170 P C 0.986 178.288 177.300 0.004 0.000 1.146 170 P CA 1.028 64.171 63.100 0.070 0.000 0.808 170 P CB -0.181 31.634 31.700 0.191 0.000 0.779 171 F N 0.985 120.821 119.950 -0.190 0.000 2.123 171 F HA -0.002 4.532 4.527 0.011 0.000 0.289 171 F C 2.040 177.775 175.800 -0.108 0.000 1.099 171 F CA 1.298 59.157 58.000 -0.235 0.000 1.234 171 F CB -0.386 38.409 39.000 -0.341 0.000 1.034 171 F HN -0.340 nan 8.300 nan 0.000 0.479 172 K N 0.631 121.174 120.400 0.240 0.000 2.015 172 K HA -0.279 4.048 4.320 0.011 0.000 0.216 172 K C 2.076 178.681 176.600 0.009 0.000 1.052 172 K CA 2.172 58.547 56.287 0.148 0.000 0.937 172 K CB -0.524 32.055 32.500 0.133 0.000 0.719 172 K HN 0.293 nan 8.250 nan 0.000 0.446 173 K N 0.835 121.234 120.400 -0.001 0.000 2.059 173 K HA -0.221 4.106 4.320 0.011 0.000 0.212 173 K C 2.255 178.811 176.600 -0.074 0.000 1.050 173 K CA 1.445 57.718 56.287 -0.024 0.000 0.927 173 K CB -0.087 32.407 32.500 -0.009 0.000 0.714 173 K HN 0.239 nan 8.250 nan 0.000 0.447 174 Q N 0.624 120.339 119.800 -0.141 0.000 2.435 174 Q HA -0.033 4.314 4.340 0.011 0.000 0.207 174 Q C -0.475 175.376 176.000 -0.248 0.000 0.956 174 Q CA 0.684 56.374 55.803 -0.188 0.000 0.917 174 Q CB 0.246 28.847 28.738 -0.227 0.000 0.997 174 Q HN 0.350 nan 8.270 nan 0.000 0.497 175 N N 0.496 119.032 118.700 -0.274 0.000 2.790 175 N HA 0.163 4.909 4.740 0.011 0.000 0.256 175 N C -2.406 173.051 175.510 -0.088 0.000 1.409 175 N CA -1.213 51.697 53.050 -0.233 0.000 0.799 175 N CB 1.590 39.832 38.487 -0.409 0.000 1.170 175 N HN -0.003 nan 8.380 nan 0.000 0.507 176 P HA -0.180 nan 4.420 nan 0.000 0.215 176 P C 0.757 178.064 177.300 0.011 0.000 1.157 176 P CA 1.181 64.277 63.100 -0.007 0.000 0.874 176 P CB 0.270 31.965 31.700 -0.008 0.000 0.790 177 D N -0.378 120.022 120.400 0.000 0.000 2.220 177 D HA -0.148 4.499 4.640 0.011 0.000 0.198 177 D C 0.910 177.229 176.300 0.031 0.000 1.001 177 D CA 1.081 55.090 54.000 0.015 0.000 0.875 177 D CB -0.388 40.417 40.800 0.008 0.000 0.921 177 D HN 0.289 nan 8.370 nan 0.000 0.454 178 I N 1.117 121.711 120.570 0.039 0.000 2.359 178 I HA 0.179 4.355 4.170 0.011 0.000 0.294 178 I C 0.151 176.300 176.117 0.053 0.000 0.987 178 I CA -1.099 60.236 61.300 0.057 0.000 1.225 178 I CB 2.067 40.130 38.000 0.105 0.000 1.366 178 I HN -0.310 nan 8.210 nan 0.000 0.466 179 V N 5.104 125.017 119.914 -0.002 0.000 2.427 179 V HA 0.617 4.744 4.120 0.011 0.000 0.286 179 V C -0.345 175.646 176.094 -0.171 0.000 1.034 179 V CA -0.485 61.786 62.300 -0.047 0.000 0.893 179 V CB 1.400 33.170 31.823 -0.088 0.000 0.982 179 V HN 0.573 nan 8.190 nan 0.000 0.452 180 I N 5.646 126.191 120.570 -0.042 0.000 2.410 180 I HA 0.484 4.661 4.170 0.011 0.000 0.286 180 I C -1.295 174.944 176.117 0.203 0.000 1.009 180 I CA -0.530 60.768 61.300 -0.004 0.000 1.111 180 I CB 1.446 39.477 38.000 0.051 0.000 1.262 180 I HN 0.538 nan 8.210 nan 0.000 0.443 181 Y N 3.996 124.388 120.300 0.154 0.000 2.341 181 Y HA 0.405 4.960 4.550 0.009 0.000 0.337 181 Y C 0.317 176.412 175.900 0.324 0.000 1.014 181 Y CA -1.247 56.968 58.100 0.191 0.000 1.111 181 Y CB 1.048 39.584 38.460 0.126 0.000 1.194 181 Y HN 0.482 nan 8.280 nan 0.000 0.462 182 Q N 2.946 123.013 119.800 0.445 0.000 2.274 182 Q HA 0.196 4.543 4.340 0.011 0.000 0.256 182 Q C -1.819 174.457 176.000 0.459 0.000 0.927 182 Q CA -0.473 55.544 55.803 0.356 0.000 0.939 182 Q CB 0.968 29.800 28.738 0.157 0.000 1.201 182 Q HN 0.813 nan 8.270 nan 0.000 0.426 183 Y N 6.255 126.730 120.300 0.292 0.000 2.484 183 Y HA 0.213 4.769 4.550 0.010 0.000 0.348 183 Y C -0.040 175.905 175.900 0.075 0.000 1.103 183 Y CA -0.161 58.015 58.100 0.125 0.000 1.317 183 Y CB 0.176 38.607 38.460 -0.050 0.000 1.096 183 Y HN 0.900 nan 8.280 nan 0.000 0.568 184 M N 0.344 119.817 119.600 -0.211 0.000 7.319 184 M HA -0.429 4.058 4.480 0.011 0.000 0.114 184 M C 1.295 177.646 176.300 0.085 0.000 0.480 184 M CA 2.011 57.256 55.300 -0.092 0.000 1.311 184 M CB -0.695 31.704 32.600 -0.334 0.000 0.421 184 M HN 0.671 nan 8.290 nan 0.000 0.204 185 D N 0.380 120.749 120.400 -0.051 0.000 2.172 185 D HA -0.123 4.523 4.640 0.011 0.000 0.196 185 D C 0.164 176.520 176.300 0.092 0.000 0.999 185 D CA 2.036 56.021 54.000 -0.025 0.000 0.856 185 D CB -0.325 40.404 40.800 -0.118 0.000 0.934 185 D HN 0.393 nan 8.370 nan 0.000 0.453 186 D N -0.017 120.452 120.400 0.115 0.000 2.304 186 D HA 0.265 4.912 4.640 0.011 0.000 0.250 186 D C -0.594 175.959 176.300 0.421 0.000 1.107 186 D CA -0.291 53.858 54.000 0.247 0.000 0.885 186 D CB 1.727 42.654 40.800 0.212 0.000 1.192 186 D HN 0.144 nan 8.370 nan 0.000 0.436 187 L N 4.518 125.981 121.223 0.398 0.000 2.457 187 L HA 0.180 4.527 4.340 0.011 0.000 0.252 187 L C -1.133 175.885 176.870 0.245 0.000 1.132 187 L CA -0.896 54.150 54.840 0.343 0.000 0.938 187 L CB 0.336 42.504 42.059 0.182 0.000 1.246 187 L HN 0.256 nan 8.230 nan 0.000 0.476 188 Y N 3.752 124.058 120.300 0.011 0.000 2.650 188 Y HA 0.396 4.952 4.550 0.010 0.000 0.331 188 Y C -0.872 174.812 175.900 -0.359 0.000 1.165 188 Y CA 0.037 57.849 58.100 -0.480 0.000 1.473 188 Y CB 0.582 38.064 38.460 -1.631 0.000 1.224 188 Y HN 0.210 nan 8.280 nan 0.000 0.533 189 V N 7.258 126.845 119.914 -0.544 0.000 2.409 189 V HA 0.650 4.777 4.120 0.011 0.000 0.290 189 V C 0.295 176.118 176.094 -0.452 0.000 1.017 189 V CA -0.239 61.834 62.300 -0.380 0.000 0.841 189 V CB 1.055 32.781 31.823 -0.161 0.000 1.003 189 V HN 1.052 nan 8.190 nan 0.000 0.426 190 G N 2.848 111.373 108.800 -0.457 0.000 2.533 190 G HA2 0.885 4.852 3.960 0.011 0.000 0.304 190 G HA3 0.885 4.852 3.960 0.011 0.000 0.304 190 G C -0.690 174.160 174.900 -0.083 0.000 1.263 190 G CA -0.149 44.757 45.100 -0.323 0.000 0.964 190 G HN 1.033 nan 8.290 nan 0.000 0.479 191 S N -0.819 114.846 115.700 -0.059 0.000 2.636 191 S HA 0.410 4.887 4.470 0.011 0.000 0.266 191 S C -0.784 173.796 174.600 -0.034 0.000 1.147 191 S CA -0.656 57.553 58.200 0.013 0.000 0.815 191 S CB 1.787 65.072 63.200 0.142 0.000 1.119 191 S HN 0.320 nan 8.310 nan 0.000 0.470 192 D N 0.385 120.784 120.400 -0.002 0.000 2.367 192 D HA 0.273 4.920 4.640 0.011 0.000 0.207 192 D C 0.740 177.039 176.300 -0.002 0.000 1.034 192 D CA 0.138 54.130 54.000 -0.014 0.000 0.861 192 D CB -0.087 40.712 40.800 -0.002 0.000 0.943 192 D HN 0.460 nan 8.370 nan 0.000 0.515 193 L N 1.300 122.541 121.223 0.031 0.000 2.517 193 L HA -0.083 4.264 4.340 0.011 0.000 0.294 193 L C 1.082 177.974 176.870 0.037 0.000 1.264 193 L CA 0.245 55.113 54.840 0.048 0.000 0.839 193 L CB 0.114 42.226 42.059 0.088 0.000 1.098 193 L HN -0.117 nan 8.230 nan 0.000 0.525 194 E N 0.776 120.997 120.200 0.035 0.000 2.371 194 E HA 0.105 4.462 4.350 0.011 0.000 0.257 194 E C 0.773 177.391 176.600 0.030 0.000 1.134 194 E CA 0.082 56.492 56.400 0.016 0.000 0.919 194 E CB 0.729 30.436 29.700 0.012 0.000 1.025 194 E HN 0.363 nan 8.360 nan 0.000 0.438 195 I N 1.331 121.901 120.570 -0.000 0.000 2.800 195 I HA -0.167 4.009 4.170 0.011 0.000 0.266 195 I C 1.538 177.681 176.117 0.043 0.000 1.249 195 I CA 1.505 62.804 61.300 -0.002 0.000 1.458 195 I CB -0.144 37.840 38.000 -0.026 0.000 1.093 195 I HN 0.604 nan 8.210 nan 0.000 0.466 196 G N -1.033 107.794 108.800 0.044 0.000 2.768 196 G HA2 -0.012 3.955 3.960 0.011 0.000 0.201 196 G HA3 -0.012 3.955 3.960 0.011 0.000 0.201 196 G C 1.448 176.378 174.900 0.049 0.000 1.089 196 G CA -0.132 44.994 45.100 0.042 0.000 0.787 196 G HN 0.219 nan 8.290 nan 0.000 0.547 197 Q N -0.166 119.664 119.800 0.050 0.000 2.050 197 Q HA -0.134 4.212 4.340 0.011 0.000 0.202 197 Q C 2.220 178.255 176.000 0.057 0.000 0.980 197 Q CA 1.294 57.123 55.803 0.044 0.000 0.840 197 Q CB -0.405 28.355 28.738 0.037 0.000 0.898 197 Q HN 0.606 nan 8.270 nan 0.000 0.424 198 H N 1.254 120.320 119.070 -0.006 0.000 2.265 198 H HA -0.168 4.395 4.556 0.011 0.000 0.295 198 H C 2.093 177.420 175.328 -0.002 0.000 1.084 198 H CA 1.783 57.826 56.048 -0.008 0.000 1.261 198 H CB -0.092 29.652 29.762 -0.029 0.000 1.360 198 H HN 0.056 nan 8.280 nan 0.000 0.487 199 R N 0.336 120.902 120.500 0.111 0.000 2.226 199 R HA -0.115 4.232 4.340 0.011 0.000 0.246 199 R C 1.745 178.018 176.300 -0.046 0.000 1.161 199 R CA 1.835 57.958 56.100 0.038 0.000 0.997 199 R CB -0.485 29.864 30.300 0.082 0.000 0.870 199 R HN 0.465 nan 8.270 nan 0.000 0.465 200 T N 0.523 115.057 114.554 -0.034 0.000 2.976 200 T HA 0.071 4.427 4.350 0.011 0.000 0.257 200 T C 1.635 176.324 174.700 -0.017 0.000 1.051 200 T CA 0.314 62.405 62.100 -0.015 0.000 1.141 200 T CB 0.136 69.007 68.868 0.005 0.000 0.881 200 T HN 0.161 nan 8.240 nan 0.000 0.461 201 K N 1.423 121.798 120.400 -0.042 0.000 2.152 201 K HA -0.013 4.314 4.320 0.011 0.000 0.206 201 K C 2.151 178.767 176.600 0.027 0.000 1.048 201 K CA 0.799 57.097 56.287 0.018 0.000 0.933 201 K CB -0.449 32.050 32.500 -0.002 0.000 0.721 201 K HN 0.340 nan 8.250 nan 0.000 0.447 202 I N 1.565 122.060 120.570 -0.124 0.000 2.099 202 I HA -0.286 3.891 4.170 0.011 0.000 0.239 202 I C 2.101 178.197 176.117 -0.036 0.000 1.066 202 I CA 1.579 62.806 61.300 -0.121 0.000 1.324 202 I CB -1.192 36.716 38.000 -0.154 0.000 1.037 202 I HN 0.277 nan 8.210 nan 0.000 0.401 203 E N 0.951 121.145 120.200 -0.009 0.000 2.086 203 E HA -0.272 4.085 4.350 0.011 0.000 0.200 203 E C 2.013 178.648 176.600 0.058 0.000 1.012 203 E CA 1.754 58.167 56.400 0.022 0.000 0.812 203 E CB -0.274 29.441 29.700 0.026 0.000 0.743 203 E HN 0.597 nan 8.360 nan 0.000 0.453 204 E N 0.750 121.007 120.200 0.096 0.000 2.023 204 E HA -0.231 4.126 4.350 0.011 0.000 0.196 204 E C 2.248 178.979 176.600 0.218 0.000 1.003 204 E CA 1.174 57.682 56.400 0.180 0.000 0.809 204 E CB -0.313 29.523 29.700 0.226 0.000 0.755 204 E HN 0.112 nan 8.360 nan 0.000 0.449 205 L N 1.717 123.020 121.223 0.132 0.000 2.064 205 L HA -0.270 4.076 4.340 0.011 0.000 0.216 205 L C 2.164 178.991 176.870 -0.072 0.000 1.077 205 L CA 1.892 56.557 54.840 -0.291 0.000 0.766 205 L CB -0.274 41.447 42.059 -0.562 0.000 0.890 205 L HN -0.015 nan 8.230 nan 0.000 0.435 206 R N -1.106 119.388 120.500 -0.010 0.000 2.066 206 R HA -0.142 4.205 4.340 0.011 0.000 0.232 206 R C 2.307 178.651 176.300 0.074 0.000 1.131 206 R CA 1.719 57.834 56.100 0.025 0.000 0.955 206 R CB -0.513 29.798 30.300 0.019 0.000 0.851 206 R HN 0.550 nan 8.270 nan 0.000 0.432 207 Q N -0.366 119.493 119.800 0.098 0.000 2.014 207 Q HA -0.273 4.074 4.340 0.011 0.000 0.207 207 Q C 2.059 178.154 176.000 0.158 0.000 0.993 207 Q CA 2.102 57.971 55.803 0.111 0.000 0.850 207 Q CB -0.338 28.468 28.738 0.113 0.000 0.916 207 Q HN 0.421 nan 8.270 nan 0.000 0.417 208 H N 0.660 119.811 119.070 0.136 0.000 2.261 208 H HA -0.211 4.351 4.556 0.010 0.000 0.290 208 H C 1.901 177.392 175.328 0.272 0.000 1.081 208 H CA 2.321 58.504 56.048 0.225 0.000 1.196 208 H CB -0.553 29.363 29.762 0.256 0.000 1.350 208 H HN 0.158 nan 8.280 nan 0.000 0.498 209 L N -0.434 120.879 121.223 0.149 0.000 2.064 209 L HA -0.260 4.087 4.340 0.011 0.000 0.216 209 L C 2.891 179.824 176.870 0.105 0.000 1.077 209 L CA 1.602 56.493 54.840 0.086 0.000 0.766 209 L CB -0.592 41.503 42.059 0.061 0.000 0.890 209 L HN 0.383 nan 8.230 nan 0.000 0.435 210 L N -0.533 120.737 121.223 0.079 0.000 2.027 210 L HA -0.216 4.131 4.340 0.011 0.000 0.206 210 L C 2.849 179.733 176.870 0.022 0.000 1.074 210 L CA 1.194 56.068 54.840 0.056 0.000 0.745 210 L CB -0.204 41.880 42.059 0.041 0.000 0.898 210 L HN 0.166 nan 8.230 nan 0.000 0.433 211 R N -1.051 119.436 120.500 -0.021 0.000 2.174 211 R HA -0.245 4.101 4.340 0.011 0.000 0.253 211 R C 1.411 177.539 176.300 -0.286 0.000 1.165 211 R CA 2.216 58.212 56.100 -0.173 0.000 0.984 211 R CB -0.373 29.775 30.300 -0.253 0.000 0.873 211 R HN 0.459 nan 8.270 nan 0.000 0.456 212 W N -0.777 120.451 121.300 -0.120 0.000 3.316 212 W HA 0.291 4.955 4.660 0.007 0.000 0.327 212 W C 0.988 177.489 176.519 -0.029 0.000 1.232 212 W CA 0.433 57.726 57.345 -0.085 0.000 1.805 212 W CB 0.488 29.869 29.460 -0.131 0.000 1.090 212 W HN 0.213 nan 8.180 nan 0.000 0.654 213 G N 0.705 109.581 108.800 0.126 0.000 2.147 213 G HA2 -0.247 3.720 3.960 0.011 0.000 0.244 213 G HA3 -0.247 3.720 3.960 0.011 0.000 0.244 213 G C -0.341 174.629 174.900 0.117 0.000 1.005 213 G CA -0.511 44.649 45.100 0.099 0.000 0.713 213 G HN 0.039 nan 8.290 nan 0.000 0.515 214 L N 2.049 123.348 121.223 0.126 0.000 2.272 214 L HA 0.507 4.853 4.340 0.011 0.000 0.289 214 L C 1.140 178.059 176.870 0.082 0.000 1.032 214 L CA 0.200 55.108 54.840 0.114 0.000 0.810 214 L CB 0.797 42.930 42.059 0.123 0.000 1.205 214 L HN 0.413 nan 8.230 nan 0.000 0.422 215 T N -0.617 113.977 114.554 0.068 0.000 2.780 215 T HA 0.437 4.794 4.350 0.011 0.000 0.294 215 T C 0.403 175.129 174.700 0.044 0.000 0.949 215 T CA -0.649 61.479 62.100 0.048 0.000 1.074 215 T CB 0.636 69.525 68.868 0.035 0.000 0.910 215 T HN 0.627 nan 8.240 nan 0.000 0.501 216 T N 1.871 116.448 114.554 0.038 0.000 2.801 216 T HA 0.504 4.860 4.350 0.011 0.000 0.306 216 T C -2.609 172.107 174.700 0.027 0.000 1.020 216 T CA -1.750 60.370 62.100 0.034 0.000 0.948 216 T CB 0.209 69.096 68.868 0.031 0.000 0.962 216 T HN 0.413 nan 8.240 nan 0.000 0.465 217 P HA 0.076 nan 4.420 nan 0.000 0.267 217 P C 0.171 177.482 177.300 0.019 0.000 1.200 217 P CA -0.294 62.812 63.100 0.010 0.000 0.772 217 P CB 0.418 32.116 31.700 -0.003 0.000 0.855 218 D N 2.508 122.916 120.400 0.014 0.000 2.433 218 D HA -0.098 4.549 4.640 0.011 0.000 0.274 218 D C 0.681 177.006 176.300 0.041 0.000 1.344 218 D CA 0.347 54.362 54.000 0.025 0.000 0.989 218 D CB 0.410 41.221 40.800 0.020 0.000 1.116 218 D HN 0.263 nan 8.370 nan 0.000 0.533 219 K N 2.476 122.909 120.400 0.056 0.000 2.520 219 K HA -0.124 4.203 4.320 0.011 0.000 0.197 219 K C 0.534 177.196 176.600 0.104 0.000 1.044 219 K CA 0.713 57.051 56.287 0.084 0.000 0.938 219 K CB 0.169 32.720 32.500 0.086 0.000 0.767 219 K HN 0.353 nan 8.250 nan 0.000 0.481 220 K N -0.004 120.450 120.400 0.089 0.000 2.270 220 K HA 0.094 4.420 4.320 0.011 0.000 0.276 220 K C 0.243 176.945 176.600 0.170 0.000 1.023 220 K CA 0.055 56.406 56.287 0.106 0.000 0.955 220 K CB 1.097 33.641 32.500 0.073 0.000 0.975 220 K HN 0.202 nan 8.250 nan 0.000 0.471 221 H N 1.187 120.281 119.070 0.040 0.000 3.912 221 H HA -0.079 4.484 4.556 0.011 0.000 0.113 221 H C -0.398 174.953 175.328 0.038 0.000 1.260 221 H CA 0.328 56.398 56.048 0.038 0.000 1.104 221 H CB 0.789 30.577 29.762 0.043 0.000 0.915 221 H HN 0.697 nan 8.280 nan 0.000 0.186 222 Q N 0.226 119.976 119.800 -0.082 0.000 1.248 222 Q HA -0.019 4.328 4.340 0.011 0.000 0.121 222 Q C 0.085 175.999 176.000 -0.144 0.000 0.731 222 Q CA 0.246 55.966 55.803 -0.138 0.000 0.586 222 Q CB -0.554 28.075 28.738 -0.181 0.000 1.056 222 Q HN 0.316 nan 8.270 nan 0.000 0.317 223 K N 1.747 122.077 120.400 -0.117 0.000 2.354 223 K HA 0.019 4.346 4.320 0.011 0.000 0.194 223 K C 1.570 178.227 176.600 0.095 0.000 1.038 223 K CA 0.869 57.144 56.287 -0.020 0.000 1.052 223 K CB 0.490 33.000 32.500 0.016 0.000 0.861 223 K HN 0.312 nan 8.250 nan 0.000 0.535 224 E N 0.769 121.036 120.200 0.112 0.000 2.333 224 E HA -0.099 4.258 4.350 0.011 0.000 0.198 224 E C -1.352 175.338 176.600 0.150 0.000 1.007 224 E CA 0.328 56.824 56.400 0.160 0.000 0.845 224 E CB -1.009 28.759 29.700 0.113 0.000 0.766 224 E HN 0.304 nan 8.360 nan 0.000 0.507 225 P HA -0.074 nan 4.420 nan 0.000 0.211 225 P C -1.017 176.402 177.300 0.198 0.000 1.179 225 P CA 1.545 64.717 63.100 0.121 0.000 0.910 225 P CB -1.172 30.579 31.700 0.086 0.000 0.785 226 P HA -0.114 nan 4.420 nan 0.000 0.210 226 P C 0.004 177.533 177.300 0.381 0.000 1.189 226 P CA 1.132 64.396 63.100 0.274 0.000 0.920 226 P CB -0.035 31.788 31.700 0.205 0.000 0.782 227 F N -2.093 117.931 119.950 0.123 0.000 2.165 227 F HA -0.021 4.512 4.527 0.011 0.000 0.529 227 F C -1.991 173.907 175.800 0.164 0.000 1.298 227 F CA -0.976 57.103 58.000 0.131 0.000 1.694 227 F CB -1.614 37.465 39.000 0.131 0.000 2.714 227 F HN -0.199 nan 8.300 nan 0.000 0.723 228 L N 6.232 127.357 121.223 -0.163 0.000 2.341 228 L HA 0.670 5.016 4.340 0.011 0.000 0.278 228 L C -1.187 175.663 176.870 -0.033 0.000 1.005 228 L CA -0.606 54.183 54.840 -0.086 0.000 0.818 228 L CB 1.645 43.715 42.059 0.018 0.000 1.259 228 L HN 0.581 nan 8.230 nan 0.000 0.418 229 W N 6.022 127.242 121.300 -0.133 0.000 2.715 229 W HA 0.519 5.185 4.660 0.011 0.000 0.331 229 W C 0.095 176.621 176.519 0.012 0.000 1.031 229 W CA -0.983 56.353 57.345 -0.014 0.000 1.237 229 W CB 1.240 30.747 29.460 0.078 0.000 1.378 229 W HN 0.557 nan 8.180 nan 0.000 0.454 230 M N 5.118 124.464 119.600 -0.424 0.000 2.835 230 M HA -0.287 4.199 4.480 0.011 0.000 0.177 230 M C 1.298 177.236 176.300 -0.604 0.000 0.640 230 M CA 1.903 56.856 55.300 -0.578 0.000 0.635 230 M CB -1.876 30.214 32.600 -0.850 0.000 2.307 230 M HN 1.232 nan 8.290 nan 0.000 0.400 231 G N -1.477 107.091 108.800 -0.387 0.000 2.176 231 G HA2 -0.266 3.700 3.960 0.011 0.000 0.232 231 G HA3 -0.266 3.700 3.960 0.011 0.000 0.232 231 G C -0.353 174.524 174.900 -0.038 0.000 0.986 231 G CA 0.128 45.036 45.100 -0.318 0.000 0.643 231 G HN 0.503 nan 8.290 nan 0.000 0.522 232 Y N 1.342 121.750 120.300 0.180 0.000 2.365 232 Y HA 0.546 5.102 4.550 0.011 0.000 0.340 232 Y C 0.756 176.740 175.900 0.140 0.000 1.016 232 Y CA -1.351 56.841 58.100 0.153 0.000 1.196 232 Y CB 0.930 39.410 38.460 0.033 0.000 1.167 232 Y HN 0.252 nan 8.280 nan 0.000 0.509 233 E N 4.543 124.923 120.200 0.300 0.000 2.129 233 E HA 0.260 4.617 4.350 0.011 0.000 0.283 233 E C -1.277 175.390 176.600 0.111 0.000 1.080 233 E CA -0.248 56.244 56.400 0.152 0.000 0.867 233 E CB 0.252 30.031 29.700 0.133 0.000 1.056 233 E HN 0.623 nan 8.360 nan 0.000 0.404 234 L N 5.819 127.113 121.223 0.118 0.000 2.264 234 L HA 0.335 4.682 4.340 0.011 0.000 0.287 234 L C 0.006 177.077 176.870 0.335 0.000 1.039 234 L CA -0.550 54.471 54.840 0.302 0.000 0.829 234 L CB 0.595 42.860 42.059 0.344 0.000 1.211 234 L HN 0.646 nan 8.230 nan 0.000 0.427 235 H N 3.273 122.652 119.070 0.516 0.000 2.523 235 H HA 0.307 4.870 4.556 0.011 0.000 0.317 235 H C -1.415 174.156 175.328 0.405 0.000 1.511 235 H CA -1.379 54.901 56.048 0.388 0.000 1.499 235 H CB 0.425 30.344 29.762 0.262 0.000 1.742 235 H HN 0.360 nan 8.280 nan 0.000 0.750 236 P HA -0.020 nan 4.420 nan 0.000 0.220 236 P C 0.306 177.836 177.300 0.383 0.000 1.154 236 P CA 0.951 64.237 63.100 0.310 0.000 0.837 236 P CB 0.556 32.355 31.700 0.164 0.000 0.815 237 D N 0.686 121.271 120.400 0.308 0.000 2.103 237 D HA -0.027 4.619 4.640 0.011 0.000 0.199 237 D C 1.170 177.607 176.300 0.228 0.000 0.978 237 D CA 1.360 55.499 54.000 0.231 0.000 0.829 237 D CB 0.173 41.035 40.800 0.104 0.000 0.981 237 D HN 0.424 nan 8.370 nan 0.000 0.464 238 K N -1.409 119.105 120.400 0.191 0.000 2.367 238 K HA 0.448 4.775 4.320 0.011 0.000 0.272 238 K C -1.077 175.545 176.600 0.036 0.000 1.046 238 K CA -1.132 55.068 56.287 -0.144 0.000 0.895 238 K CB 1.484 33.854 32.500 -0.218 0.000 1.512 238 K HN 0.078 nan 8.250 nan 0.000 0.433 239 W N -0.003 121.216 121.300 -0.134 0.000 2.936 239 W HA 0.607 5.274 4.660 0.012 0.000 0.338 239 W C -1.553 175.025 176.519 0.097 0.000 1.121 239 W CA -0.901 56.443 57.345 -0.001 0.000 1.209 239 W CB 1.381 30.815 29.460 -0.042 0.000 1.420 239 W HN 0.466 nan 8.180 nan 0.000 0.516 240 T N 1.386 116.198 114.554 0.429 0.000 2.930 240 T HA 0.573 4.930 4.350 0.011 0.000 0.290 240 T C -0.918 174.048 174.700 0.443 0.000 1.052 240 T CA -0.544 61.768 62.100 0.353 0.000 1.017 240 T CB 2.396 71.485 68.868 0.368 0.000 1.137 240 T HN 0.292 nan 8.240 nan 0.000 0.511 241 V N 2.697 122.785 119.914 0.290 0.000 2.443 241 V HA 0.341 4.468 4.120 0.011 0.000 0.293 241 V C -0.385 175.836 176.094 0.212 0.000 1.021 241 V CA -0.997 61.487 62.300 0.307 0.000 0.848 241 V CB 1.694 33.717 31.823 0.333 0.000 0.998 241 V HN 0.732 nan 8.190 nan 0.000 0.424 242 Q N 5.443 125.371 119.800 0.213 0.000 2.373 242 Q HA 0.296 4.643 4.340 0.011 0.000 0.255 242 Q C -2.228 173.889 176.000 0.195 0.000 0.980 242 Q CA -1.748 54.158 55.803 0.172 0.000 0.882 242 Q CB 0.659 29.485 28.738 0.146 0.000 1.249 242 Q HN 0.442 nan 8.270 nan 0.000 0.438 243 P HA -0.032 nan 4.420 nan 0.000 0.264 243 P C -0.440 176.927 177.300 0.113 0.000 1.179 243 P CA 0.238 63.422 63.100 0.139 0.000 0.763 243 P CB 0.368 32.115 31.700 0.079 0.000 0.806 244 I N 2.899 123.517 120.570 0.079 0.000 2.365 244 I HA 0.081 4.258 4.170 0.011 0.000 0.291 244 I C 0.382 176.512 176.117 0.022 0.000 1.004 244 I CA -0.348 60.997 61.300 0.074 0.000 1.311 244 I CB 1.082 39.152 38.000 0.116 0.000 1.401 244 I HN 0.109 nan 8.210 nan 0.000 0.491 245 V N 5.536 125.469 119.914 0.031 0.000 2.328 245 V HA 0.507 4.634 4.120 0.011 0.000 0.278 245 V C -0.327 175.790 176.094 0.037 0.000 1.021 245 V CA -0.874 61.441 62.300 0.026 0.000 0.838 245 V CB 0.834 32.672 31.823 0.025 0.000 0.999 245 V HN 0.326 nan 8.190 nan 0.000 0.447 246 L N 8.150 129.400 121.223 0.046 0.000 2.305 246 L HA 0.543 4.890 4.340 0.011 0.000 0.281 246 L C -1.509 175.435 176.870 0.123 0.000 1.085 246 L CA -1.565 53.327 54.840 0.088 0.000 0.813 246 L CB 0.332 42.438 42.059 0.078 0.000 1.157 246 L HN 0.538 nan 8.230 nan 0.000 0.436 247 P HA 0.053 nan 4.420 nan 0.000 0.269 247 P C -0.969 176.462 177.300 0.220 0.000 1.211 247 P CA -0.156 63.018 63.100 0.123 0.000 0.781 247 P CB 0.557 32.283 31.700 0.043 0.000 0.877 248 E N 1.699 121.960 120.200 0.101 0.000 2.238 248 E HA 0.595 4.951 4.350 0.011 0.000 0.267 248 E C -0.062 176.570 176.600 0.054 0.000 0.887 248 E CA -0.861 55.629 56.400 0.150 0.000 0.769 248 E CB 2.232 31.980 29.700 0.081 0.000 1.187 248 E HN 0.475 nan 8.360 nan 0.000 0.416 249 K N 0.589 121.095 120.400 0.177 0.000 5.100 249 K HA 0.098 4.425 4.320 0.011 0.000 0.676 249 K C -0.879 175.888 176.600 0.278 0.000 0.951 249 K CA -0.650 55.670 56.287 0.055 0.000 0.981 249 K CB -0.083 32.257 32.500 -0.267 0.000 1.889 249 K HN 0.439 nan 8.250 nan 0.000 0.903 250 D N 0.052 120.537 120.400 0.141 0.000 2.449 250 D HA 0.064 4.711 4.640 0.011 0.000 0.255 250 D C -0.502 175.936 176.300 0.230 0.000 1.121 250 D CA 0.492 54.655 54.000 0.272 0.000 0.830 250 D CB 0.693 41.577 40.800 0.139 0.000 1.280 250 D HN 0.509 nan 8.370 nan 0.000 0.522 251 S N 0.586 116.262 115.700 -0.039 0.000 3.530 251 S HA 0.343 4.820 4.470 0.011 0.000 0.279 251 S C -0.660 173.805 174.600 -0.225 0.000 1.280 251 S CA -0.762 57.381 58.200 -0.095 0.000 0.946 251 S CB -0.929 62.187 63.200 -0.139 0.000 1.501 251 S HN 0.168 nan 8.310 nan 0.000 0.498 252 W N 2.514 123.807 121.300 -0.013 0.000 2.336 252 W HA 0.382 5.049 4.660 0.011 0.000 0.315 252 W C 0.835 177.350 176.519 -0.007 0.000 1.016 252 W CA -0.694 56.645 57.345 -0.009 0.000 1.318 252 W CB 0.988 30.445 29.460 -0.006 0.000 1.247 252 W HN 0.617 nan 8.180 nan 0.000 0.414 253 T N -1.707 112.941 114.554 0.157 0.000 2.701 253 T HA 0.072 4.429 4.350 0.011 0.000 0.303 253 T C 1.091 175.880 174.700 0.148 0.000 1.030 253 T CA -0.592 61.575 62.100 0.111 0.000 1.010 253 T CB 0.920 69.820 68.868 0.053 0.000 1.007 253 T HN 0.190 nan 8.240 nan 0.000 0.532 254 V N 1.332 121.309 119.914 0.106 0.000 2.343 254 V HA -0.180 3.947 4.120 0.011 0.000 0.247 254 V C 2.842 179.002 176.094 0.109 0.000 1.051 254 V CA 2.172 64.533 62.300 0.102 0.000 1.036 254 V CB -1.236 30.642 31.823 0.092 0.000 0.654 254 V HN 0.961 nan 8.190 nan 0.000 0.451 255 N N -0.065 118.700 118.700 0.107 0.000 2.120 255 N HA -0.208 4.538 4.740 0.011 0.000 0.188 255 N C 1.492 177.074 175.510 0.121 0.000 1.024 255 N CA 1.436 54.548 53.050 0.103 0.000 0.852 255 N CB -0.040 38.502 38.487 0.091 0.000 1.003 255 N HN 0.470 nan 8.380 nan 0.000 0.424 256 D N 0.654 121.148 120.400 0.156 0.000 2.218 256 D HA -0.105 4.541 4.640 0.011 0.000 0.204 256 D C 1.876 178.382 176.300 0.344 0.000 0.976 256 D CA 0.721 54.877 54.000 0.261 0.000 0.853 256 D CB -0.024 40.955 40.800 0.299 0.000 0.939 256 D HN 0.464 nan 8.370 nan 0.000 0.481 257 I N 0.448 121.156 120.570 0.229 0.000 2.400 257 I HA -0.189 3.988 4.170 0.011 0.000 0.248 257 I C 2.495 178.652 176.117 0.067 0.000 1.109 257 I CA 0.595 61.960 61.300 0.109 0.000 1.425 257 I CB -0.164 37.873 38.000 0.062 0.000 1.094 257 I HN -0.116 nan 8.210 nan 0.000 0.425 258 Q N 1.173 121.019 119.800 0.076 0.000 2.002 258 Q HA -0.247 4.100 4.340 0.011 0.000 0.204 258 Q C 2.243 178.276 176.000 0.055 0.000 0.988 258 Q CA 1.751 57.588 55.803 0.056 0.000 0.843 258 Q CB -0.141 28.633 28.738 0.060 0.000 0.908 258 Q HN 0.404 nan 8.270 nan 0.000 0.420 259 K N 0.291 120.735 120.400 0.073 0.000 2.044 259 K HA -0.217 4.110 4.320 0.011 0.000 0.210 259 K C 2.115 178.756 176.600 0.068 0.000 1.049 259 K CA 1.205 57.531 56.287 0.064 0.000 0.927 259 K CB -0.332 32.213 32.500 0.075 0.000 0.713 259 K HN 0.097 nan 8.250 nan 0.000 0.443 260 L N 1.081 122.361 121.223 0.096 0.000 2.046 260 L HA -0.158 4.189 4.340 0.011 0.000 0.208 260 L C 2.060 178.948 176.870 0.031 0.000 1.077 260 L CA 1.454 56.338 54.840 0.073 0.000 0.747 260 L CB -0.280 41.799 42.059 0.034 0.000 0.896 260 L HN -0.089 nan 8.230 nan 0.000 0.432 261 V N -0.135 119.790 119.914 0.019 0.000 2.720 261 V HA -0.166 3.961 4.120 0.011 0.000 0.256 261 V C 2.506 178.621 176.094 0.036 0.000 1.082 261 V CA 1.410 63.719 62.300 0.015 0.000 1.101 261 V CB -1.561 30.265 31.823 0.006 0.000 0.693 261 V HN 0.627 nan 8.190 nan 0.000 0.479 262 G N -0.079 108.744 108.800 0.039 0.000 2.434 262 G HA2 -0.276 3.691 3.960 0.011 0.000 0.214 262 G HA3 -0.276 3.691 3.960 0.011 0.000 0.214 262 G C 1.618 176.563 174.900 0.074 0.000 1.202 262 G CA 0.950 46.077 45.100 0.044 0.000 0.788 262 G HN 0.474 nan 8.290 nan 0.000 0.539 263 K N 0.004 120.442 120.400 0.062 0.000 2.148 263 K HA 0.095 4.421 4.320 0.011 0.000 0.204 263 K C 2.555 179.266 176.600 0.185 0.000 1.050 263 K CA 0.545 56.892 56.287 0.099 0.000 0.942 263 K CB -0.216 32.308 32.500 0.041 0.000 0.724 263 K HN 0.324 nan 8.250 nan 0.000 0.446 264 L N 1.247 122.540 121.223 0.116 0.000 2.083 264 L HA -0.223 4.123 4.340 0.011 0.000 0.209 264 L C 2.248 179.192 176.870 0.123 0.000 1.083 264 L CA 1.071 55.971 54.840 0.100 0.000 0.752 264 L CB -0.502 41.583 42.059 0.043 0.000 0.899 264 L HN 0.236 nan 8.230 nan 0.000 0.433 265 N N -0.642 118.132 118.700 0.125 0.000 2.062 265 N HA -0.249 4.498 4.740 0.011 0.000 0.191 265 N C 1.501 177.103 175.510 0.154 0.000 1.042 265 N CA 1.413 54.532 53.050 0.114 0.000 0.845 265 N CB -0.533 38.011 38.487 0.095 0.000 1.024 265 N HN 0.420 nan 8.380 nan 0.000 0.424 266 W N 2.180 123.489 121.300 0.015 0.000 2.313 266 W HA -0.202 4.464 4.660 0.010 0.000 0.293 266 W C 2.108 178.649 176.519 0.037 0.000 1.216 266 W CA 2.242 59.590 57.345 0.006 0.000 1.223 266 W CB -0.266 29.177 29.460 -0.028 0.000 1.138 266 W HN 0.111 nan 8.180 nan 0.000 0.535 267 A N -0.297 122.625 122.820 0.169 0.000 2.015 267 A HA -0.147 4.180 4.320 0.011 0.000 0.219 267 A C 2.027 179.618 177.584 0.012 0.000 1.163 267 A CA 1.870 53.949 52.037 0.070 0.000 0.646 267 A CB -1.091 18.044 19.000 0.225 0.000 0.806 267 A HN 0.289 nan 8.150 nan 0.000 0.448 268 S N 0.557 116.265 115.700 0.013 0.000 2.365 268 S HA -0.241 4.236 4.470 0.011 0.000 0.225 268 S C 2.009 176.596 174.600 -0.022 0.000 1.039 268 S CA 1.557 59.770 58.200 0.021 0.000 1.033 268 S CB -0.414 62.800 63.200 0.023 0.000 0.887 268 S HN 0.680 nan 8.310 nan 0.000 0.447 269 Q N 0.643 120.382 119.800 -0.102 0.000 2.135 269 Q HA -0.053 4.294 4.340 0.011 0.000 0.204 269 Q C 2.192 178.162 176.000 -0.051 0.000 0.981 269 Q CA 1.134 56.880 55.803 -0.095 0.000 0.856 269 Q CB -0.627 28.025 28.738 -0.143 0.000 0.902 269 Q HN 0.572 nan 8.270 nan 0.000 0.425 270 I N -1.352 119.127 120.570 -0.151 0.000 2.364 270 I HA -0.129 4.048 4.170 0.011 0.000 0.241 270 I C 0.516 176.503 176.117 -0.216 0.000 1.082 270 I CA 0.597 61.780 61.300 -0.194 0.000 1.401 270 I CB -0.344 37.420 38.000 -0.392 0.000 1.126 270 I HN -0.049 nan 8.210 nan 0.000 0.429 271 Y N 2.869 123.143 120.300 -0.043 0.000 2.316 271 Y HA 0.303 4.860 4.550 0.011 0.000 0.331 271 Y C -2.009 173.882 175.900 -0.016 0.000 1.083 271 Y CA -2.893 55.196 58.100 -0.018 0.000 1.206 271 Y CB -0.021 38.434 38.460 -0.008 0.000 1.195 271 Y HN 0.009 nan 8.280 nan 0.000 0.497 272 P HA 0.188 nan 4.420 nan 0.000 0.273 272 P C 0.191 177.542 177.300 0.084 0.000 1.428 272 P CA 0.232 63.370 63.100 0.065 0.000 0.995 272 P CB 0.478 32.177 31.700 -0.001 0.000 1.286 273 G N 3.483 112.334 108.800 0.085 0.000 2.468 273 G HA2 -0.111 3.855 3.960 0.011 0.000 0.143 273 G HA3 -0.111 3.855 3.960 0.011 0.000 0.143 273 G C -0.301 174.632 174.900 0.053 0.000 1.065 273 G CA -0.692 44.451 45.100 0.071 0.000 0.776 273 G HN 0.483 nan 8.290 nan 0.000 0.486 274 I N 1.378 121.980 120.570 0.055 0.000 2.479 274 I HA 0.233 4.410 4.170 0.011 0.000 0.279 274 I C 0.187 176.321 176.117 0.027 0.000 1.102 274 I CA -0.970 60.351 61.300 0.035 0.000 1.196 274 I CB 0.647 38.674 38.000 0.045 0.000 1.427 274 I HN -0.116 nan 8.210 nan 0.000 0.503 275 K N 3.651 124.062 120.400 0.019 0.000 2.436 275 K HA 0.199 4.526 4.320 0.011 0.000 0.275 275 K C 0.164 176.765 176.600 0.001 0.000 0.999 275 K CA -0.105 56.189 56.287 0.012 0.000 0.980 275 K CB 1.596 34.101 32.500 0.007 0.000 0.919 275 K HN 0.272 nan 8.250 nan 0.000 0.484 276 V N 3.685 123.599 119.914 0.001 0.000 2.575 276 V HA 0.204 4.331 4.120 0.011 0.000 0.281 276 V C 1.056 177.144 176.094 -0.010 0.000 1.087 276 V CA -0.415 61.880 62.300 -0.008 0.000 1.193 276 V CB 0.010 31.832 31.823 -0.001 0.000 1.426 276 V HN 0.770 nan 8.190 nan 0.000 0.623 277 R N 0.152 120.645 120.500 -0.011 0.000 2.446 277 R HA 0.251 4.598 4.340 0.011 0.000 0.254 277 R C 0.897 177.188 176.300 -0.015 0.000 0.918 277 R CA 0.197 56.292 56.100 -0.009 0.000 1.069 277 R CB 0.646 30.944 30.300 -0.003 0.000 1.194 277 R HN 0.424 nan 8.270 nan 0.000 0.534 278 Q N 0.030 119.816 119.800 -0.024 0.000 2.322 278 Q HA 0.083 4.430 4.340 0.011 0.000 0.250 278 Q C 1.437 177.410 176.000 -0.045 0.000 0.853 278 Q CA 0.283 56.068 55.803 -0.030 0.000 0.951 278 Q CB 0.666 29.385 28.738 -0.031 0.000 1.114 278 Q HN 0.226 nan 8.270 nan 0.000 0.523 279 L N -0.199 120.991 121.223 -0.055 0.000 2.416 279 L HA 0.131 4.478 4.340 0.011 0.000 0.216 279 L C 1.828 178.666 176.870 -0.054 0.000 1.098 279 L CA 0.930 55.724 54.840 -0.077 0.000 0.840 279 L CB -0.238 41.753 42.059 -0.113 0.000 0.981 279 L HN 0.053 nan 8.230 nan 0.000 0.462 280 C N -0.061 119.218 119.300 -0.034 0.000 2.422 280 C HA -0.157 4.310 4.460 0.011 0.000 0.279 280 C C 2.749 177.730 174.990 -0.015 0.000 1.305 280 C CA 1.092 60.099 59.018 -0.019 0.000 1.757 280 C CB -0.750 26.982 27.740 -0.012 0.000 1.962 280 C HN 0.572 nan 8.230 nan 0.000 0.499 281 K N 0.493 120.882 120.400 -0.018 0.000 2.113 281 K HA -0.137 4.190 4.320 0.011 0.000 0.208 281 K C 1.372 177.966 176.600 -0.009 0.000 1.047 281 K CA 1.255 57.535 56.287 -0.012 0.000 0.928 281 K CB -0.236 32.255 32.500 -0.015 0.000 0.716 281 K HN 0.476 nan 8.250 nan 0.000 0.446 282 L N 1.469 122.681 121.223 -0.018 0.000 2.711 282 L HA -0.039 4.308 4.340 0.011 0.000 0.242 282 L C 1.354 178.227 176.870 0.005 0.000 1.153 282 L CA -0.118 54.715 54.840 -0.011 0.000 0.898 282 L CB -0.103 41.939 42.059 -0.029 0.000 1.044 282 L HN 0.227 nan 8.230 nan 0.000 0.437 283 L N -0.974 120.254 121.223 0.008 0.000 2.255 283 L HA 0.107 4.454 4.340 0.011 0.000 0.196 283 L C 1.054 177.940 176.870 0.027 0.000 1.202 283 L CA -0.101 54.752 54.840 0.021 0.000 0.819 283 L CB -0.173 41.897 42.059 0.017 0.000 1.006 283 L HN 0.059 nan 8.230 nan 0.000 0.480 284 R N 0.291 120.805 120.500 0.023 0.000 2.522 284 R HA 0.249 4.596 4.340 0.011 0.000 0.284 284 R C 0.564 176.881 176.300 0.029 0.000 1.032 284 R CA 0.948 57.065 56.100 0.028 0.000 1.049 284 R CB 0.275 30.589 30.300 0.023 0.000 0.956 284 R HN 0.621 nan 8.270 nan 0.000 0.422 285 G N 1.230 110.053 108.800 0.037 0.000 2.617 285 G HA2 -0.284 3.683 3.960 0.011 0.000 0.197 285 G HA3 -0.284 3.683 3.960 0.011 0.000 0.197 285 G C 0.429 175.358 174.900 0.049 0.000 1.017 285 G CA -0.107 45.016 45.100 0.038 0.000 0.713 285 G HN 0.716 nan 8.290 nan 0.000 0.481 286 T N -0.708 113.878 114.554 0.053 0.000 2.625 286 T HA 0.472 4.829 4.350 0.011 0.000 0.357 286 T C 0.070 174.822 174.700 0.086 0.000 1.053 286 T CA 0.985 63.124 62.100 0.065 0.000 1.037 286 T CB 1.294 70.203 68.868 0.069 0.000 1.123 286 T HN 0.577 nan 8.240 nan 0.000 0.520 287 K N 0.277 120.741 120.400 0.105 0.000 2.575 287 K HA 0.479 4.805 4.320 0.011 0.000 0.271 287 K C -0.890 175.821 176.600 0.185 0.000 1.013 287 K CA 0.422 56.799 56.287 0.150 0.000 0.939 287 K CB 1.043 33.637 32.500 0.157 0.000 1.328 287 K HN 1.652 nan 8.250 nan 0.000 0.450 288 A N 2.671 125.640 122.820 0.248 0.000 2.435 288 A HA -0.191 4.136 4.320 0.011 0.000 0.686 288 A C 0.305 178.010 177.584 0.202 0.000 0.138 288 A CA 0.677 52.915 52.037 0.335 0.000 0.025 288 A CB -1.311 17.923 19.000 0.391 0.000 3.974 288 A HN 0.988 nan 8.150 nan 0.000 0.548 289 L N 0.256 121.615 121.223 0.227 0.000 2.737 289 L HA 0.479 4.826 4.340 0.011 0.000 0.236 289 L C 0.779 177.702 176.870 0.088 0.000 1.219 289 L CA 0.569 55.498 54.840 0.149 0.000 1.021 289 L CB -0.446 41.710 42.059 0.161 0.000 1.291 289 L HN 0.685 nan 8.230 nan 0.000 0.470 290 T N -2.027 112.542 114.554 0.024 0.000 3.209 290 T HA 0.046 4.403 4.350 0.011 0.000 0.295 290 T C 0.523 175.205 174.700 -0.030 0.000 0.977 290 T CA -0.286 61.799 62.100 -0.024 0.000 0.922 290 T CB 0.226 69.035 68.868 -0.098 0.000 1.152 290 T HN 0.429 nan 8.240 nan 0.000 0.527 291 E N 3.209 123.408 120.200 -0.001 0.000 1.954 291 E HA 0.090 4.447 4.350 0.011 0.000 0.272 291 E C -0.269 176.346 176.600 0.025 0.000 1.170 291 E CA -0.234 56.168 56.400 0.004 0.000 1.101 291 E CB -0.275 29.441 29.700 0.027 0.000 1.076 291 E HN 0.137 nan 8.360 nan 0.000 0.449 292 V N 6.422 126.346 119.914 0.016 0.000 2.486 292 V HA -0.101 4.026 4.120 0.011 0.000 0.290 292 V C 0.636 176.763 176.094 0.055 0.000 0.991 292 V CA 0.820 63.148 62.300 0.046 0.000 1.142 292 V CB -0.558 31.280 31.823 0.025 0.000 0.926 292 V HN 0.482 nan 8.190 nan 0.000 0.472 293 I N 8.151 128.770 120.570 0.081 0.000 2.359 293 I HA 0.347 4.524 4.170 0.011 0.000 0.294 293 I C -1.830 174.331 176.117 0.073 0.000 0.987 293 I CA -2.106 59.231 61.300 0.061 0.000 1.225 293 I CB 1.826 39.854 38.000 0.048 0.000 1.366 293 I HN 0.431 nan 8.210 nan 0.000 0.466 294 P HA 0.087 nan 4.420 nan 0.000 0.265 294 P C -0.411 176.901 177.300 0.020 0.000 1.222 294 P CA -0.085 63.043 63.100 0.047 0.000 0.767 294 P CB 0.438 32.155 31.700 0.029 0.000 0.801 295 L N 3.666 124.896 121.223 0.012 0.000 2.584 295 L HA -0.025 4.322 4.340 0.011 0.000 0.272 295 L C 2.043 178.886 176.870 -0.046 0.000 1.195 295 L CA 0.169 54.968 54.840 -0.068 0.000 0.920 295 L CB -0.167 41.805 42.059 -0.145 0.000 1.173 295 L HN 0.516 nan 8.230 nan 0.000 0.489 296 T N 0.113 114.635 114.554 -0.053 0.000 4.169 296 T HA -0.038 4.319 4.350 0.011 0.000 0.413 296 T C 1.185 175.864 174.700 -0.035 0.000 1.164 296 T CA 0.295 62.374 62.100 -0.035 0.000 0.996 296 T CB 0.333 69.181 68.868 -0.033 0.000 1.636 296 T HN 0.719 nan 8.240 nan 0.000 0.511 297 E N 0.399 120.582 120.200 -0.029 0.000 2.099 297 E HA -0.043 4.313 4.350 0.011 0.000 0.191 297 E C 1.881 178.463 176.600 -0.030 0.000 0.962 297 E CA 0.672 57.058 56.400 -0.023 0.000 0.826 297 E CB -0.449 29.242 29.700 -0.015 0.000 0.788 297 E HN 0.603 nan 8.360 nan 0.000 0.461 298 E N 1.177 121.357 120.200 -0.033 0.000 2.170 298 E HA 0.144 4.501 4.350 0.011 0.000 0.191 298 E C 1.952 178.520 176.600 -0.053 0.000 0.981 298 E CA 1.033 57.412 56.400 -0.035 0.000 0.830 298 E CB -0.143 29.541 29.700 -0.027 0.000 0.775 298 E HN 0.381 nan 8.360 nan 0.000 0.470 299 A N 0.928 123.706 122.820 -0.070 0.000 2.178 299 A HA -0.175 4.152 4.320 0.011 0.000 0.218 299 A C 1.939 179.449 177.584 -0.125 0.000 1.157 299 A CA 1.478 53.448 52.037 -0.111 0.000 0.689 299 A CB -0.193 18.726 19.000 -0.135 0.000 0.787 299 A HN 0.046 nan 8.150 nan 0.000 0.465 300 E N -1.323 118.826 120.200 -0.084 0.000 2.364 300 E HA 0.088 4.444 4.350 0.011 0.000 0.196 300 E C 1.633 178.205 176.600 -0.046 0.000 0.990 300 E CA 0.292 56.653 56.400 -0.065 0.000 0.886 300 E CB -0.018 29.658 29.700 -0.040 0.000 0.866 300 E HN 0.454 nan 8.360 nan 0.000 0.493 301 L N 0.445 121.643 121.223 -0.041 0.000 2.168 301 L HA 0.133 4.480 4.340 0.011 0.000 0.203 301 L C 1.627 178.477 176.870 -0.034 0.000 1.078 301 L CA 1.577 56.398 54.840 -0.030 0.000 0.780 301 L CB -0.288 41.757 42.059 -0.022 0.000 0.939 301 L HN 0.022 nan 8.230 nan 0.000 0.451 302 E N 0.030 120.203 120.200 -0.045 0.000 2.000 302 E HA -0.278 4.079 4.350 0.011 0.000 0.199 302 E C 2.200 178.765 176.600 -0.057 0.000 1.011 302 E CA 1.767 58.138 56.400 -0.048 0.000 0.836 302 E CB -0.565 29.101 29.700 -0.058 0.000 0.778 302 E HN 0.494 nan 8.360 nan 0.000 0.462 303 L N 0.283 121.454 121.223 -0.087 0.000 2.197 303 L HA -0.244 4.103 4.340 0.011 0.000 0.215 303 L C 2.005 178.845 176.870 -0.051 0.000 1.095 303 L CA 1.399 56.183 54.840 -0.093 0.000 0.764 303 L CB -0.095 41.866 42.059 -0.163 0.000 0.897 303 L HN 0.144 nan 8.230 nan 0.000 0.436 304 A N -1.794 121.002 122.820 -0.040 0.000 2.303 304 A HA -0.028 4.299 4.320 0.011 0.000 0.217 304 A C 1.900 179.472 177.584 -0.021 0.000 1.205 304 A CA 0.599 52.623 52.037 -0.021 0.000 0.875 304 A CB 0.007 18.999 19.000 -0.014 0.000 0.910 304 A HN 0.446 nan 8.150 nan 0.000 0.501 305 E N 1.086 121.271 120.200 -0.025 0.000 2.075 305 E HA -0.035 4.322 4.350 0.011 0.000 0.190 305 E C 1.486 178.070 176.600 -0.027 0.000 0.969 305 E CA 1.540 57.928 56.400 -0.020 0.000 0.815 305 E CB -0.572 29.118 29.700 -0.016 0.000 0.776 305 E HN 0.659 nan 8.360 nan 0.000 0.457 306 N N 0.138 118.818 118.700 -0.035 0.000 2.272 306 N HA -0.153 4.594 4.740 0.011 0.000 0.185 306 N C 1.835 177.303 175.510 -0.070 0.000 1.014 306 N CA 0.800 53.821 53.050 -0.049 0.000 0.870 306 N CB -0.097 38.363 38.487 -0.046 0.000 0.975 306 N HN 0.098 nan 8.380 nan 0.000 0.433 307 R N 0.998 121.469 120.500 -0.050 0.000 2.083 307 R HA -0.151 4.196 4.340 0.011 0.000 0.237 307 R C 2.027 178.294 176.300 -0.055 0.000 1.137 307 R CA 1.188 57.260 56.100 -0.048 0.000 0.951 307 R CB -0.196 30.091 30.300 -0.020 0.000 0.851 307 R HN 0.178 nan 8.270 nan 0.000 0.434 308 E N 0.760 120.937 120.200 -0.038 0.000 2.204 308 E HA -0.134 4.223 4.350 0.011 0.000 0.195 308 E C 1.605 178.182 176.600 -0.038 0.000 0.990 308 E CA 1.033 57.417 56.400 -0.028 0.000 0.821 308 E CB -0.013 29.679 29.700 -0.014 0.000 0.750 308 E HN 0.304 nan 8.360 nan 0.000 0.477 309 I N -0.213 120.319 120.570 -0.064 0.000 2.130 309 I HA -0.224 3.952 4.170 0.011 0.000 0.232 309 I C 1.822 177.783 176.117 -0.260 0.000 1.064 309 I CA 0.840 62.084 61.300 -0.094 0.000 1.338 309 I CB -0.425 37.522 38.000 -0.088 0.000 1.084 309 I HN 0.020 nan 8.210 nan 0.000 0.404 310 L N 1.172 122.156 121.223 -0.399 0.000 2.784 310 L HA -0.111 4.236 4.340 0.011 0.000 0.247 310 L C 2.228 178.933 176.870 -0.275 0.000 1.162 310 L CA 0.538 55.014 54.840 -0.607 0.000 0.881 310 L CB -0.772 41.052 42.059 -0.391 0.000 1.032 310 L HN 0.272 nan 8.230 nan 0.000 0.446 311 K N 0.585 120.899 120.400 -0.144 0.000 2.025 311 K HA -0.030 4.297 4.320 0.011 0.000 0.207 311 K C 0.645 177.252 176.600 0.011 0.000 1.049 311 K CA 1.000 57.262 56.287 -0.043 0.000 0.933 311 K CB 0.317 32.806 32.500 -0.019 0.000 0.714 311 K HN 0.311 nan 8.250 nan 0.000 0.438 312 E N 0.585 120.816 120.200 0.053 0.000 2.235 312 E HA 0.256 4.613 4.350 0.011 0.000 0.265 312 E C -2.477 174.229 176.600 0.177 0.000 0.940 312 E CA -2.559 53.901 56.400 0.100 0.000 0.819 312 E CB 1.567 31.317 29.700 0.083 0.000 1.206 312 E HN 0.123 nan 8.360 nan 0.000 0.409 313 P HA -0.002 nan 4.420 nan 0.000 0.272 313 P C -0.661 176.581 177.300 -0.097 0.000 1.248 313 P CA -0.066 63.041 63.100 0.012 0.000 0.799 313 P CB 0.625 32.285 31.700 -0.065 0.000 0.997 314 V N 0.568 120.292 119.914 -0.317 0.000 2.668 314 V HA 0.286 4.413 4.120 0.011 0.000 0.304 314 V C -0.600 175.159 176.094 -0.559 0.000 1.071 314 V CA -0.414 61.682 62.300 -0.341 0.000 0.894 314 V CB 1.708 33.360 31.823 -0.284 0.000 1.008 314 V HN 0.633 nan 8.190 nan 0.000 0.425 315 H N 1.760 120.670 119.070 -0.267 0.000 2.731 315 H HA 0.928 5.491 4.556 0.011 0.000 0.368 315 H C 0.259 175.045 175.328 -0.903 0.000 1.168 315 H CA -0.118 55.583 56.048 -0.577 0.000 1.181 315 H CB 2.346 31.905 29.762 -0.339 0.000 1.743 315 H HN 0.987 nan 8.280 nan 0.000 0.547 316 G N -0.080 107.928 108.800 -1.319 0.000 2.523 316 G HA2 0.415 4.382 3.960 0.011 0.000 0.291 316 G HA3 0.415 4.382 3.960 0.011 0.000 0.291 316 G C -1.548 172.770 174.900 -0.969 0.000 1.450 316 G CA -0.624 43.903 45.100 -0.956 0.000 0.790 316 G HN 0.501 nan 8.290 nan 0.000 0.496 317 V N -0.313 119.405 119.914 -0.325 0.000 3.369 317 V HA 0.591 4.717 4.120 0.011 0.000 0.309 317 V C -0.142 175.979 176.094 0.045 0.000 1.069 317 V CA -0.529 61.648 62.300 -0.205 0.000 1.042 317 V CB 1.189 32.992 31.823 -0.035 0.000 1.192 317 V HN 0.627 nan 8.190 nan 0.000 0.447 318 Y N -0.725 119.774 120.300 0.331 0.000 2.496 318 Y HA 0.446 5.003 4.550 0.012 0.000 0.325 318 Y C -0.280 175.813 175.900 0.322 0.000 1.271 318 Y CA -0.673 57.659 58.100 0.387 0.000 1.368 318 Y CB 0.409 39.060 38.460 0.318 0.000 1.415 318 Y HN 0.524 nan 8.280 nan 0.000 0.527 319 Y N 1.281 121.818 120.300 0.394 0.000 2.330 319 Y HA 0.339 4.895 4.550 0.010 0.000 0.336 319 Y C -0.896 175.089 175.900 0.142 0.000 1.036 319 Y CA -1.397 56.825 58.100 0.203 0.000 1.125 319 Y CB 0.935 39.558 38.460 0.271 0.000 1.194 319 Y HN 0.522 nan 8.280 nan 0.000 0.469 320 D N 8.708 128.820 120.400 -0.481 0.000 2.472 320 D HA 0.298 4.945 4.640 0.011 0.000 0.234 320 D C -2.217 173.663 176.300 -0.699 0.000 1.088 320 D CA -2.659 51.087 54.000 -0.423 0.000 0.882 320 D CB 1.475 42.163 40.800 -0.187 0.000 1.037 320 D HN 0.377 nan 8.370 nan 0.000 0.520 321 P HA -0.050 nan 4.420 nan 0.000 0.250 321 P C 0.686 177.854 177.300 -0.220 0.000 1.239 321 P CA 0.343 63.131 63.100 -0.520 0.000 0.756 321 P CB 0.342 31.959 31.700 -0.137 0.000 1.013 322 S N -1.477 114.095 115.700 -0.213 0.000 2.523 322 S HA 0.146 4.623 4.470 0.011 0.000 0.217 322 S C 0.617 175.159 174.600 -0.097 0.000 0.996 322 S CA -0.227 57.907 58.200 -0.111 0.000 0.921 322 S CB 0.018 63.165 63.200 -0.088 0.000 0.829 322 S HN 0.082 nan 8.310 nan 0.000 0.495 323 K N 1.075 121.394 120.400 -0.135 0.000 2.350 323 K HA 0.457 4.784 4.320 0.011 0.000 0.241 323 K C -1.447 175.095 176.600 -0.097 0.000 0.994 323 K CA -0.927 55.299 56.287 -0.101 0.000 0.839 323 K CB 0.849 33.291 32.500 -0.097 0.000 1.244 323 K HN -0.006 nan 8.250 nan 0.000 0.443 324 D N 0.853 121.206 120.400 -0.079 0.000 2.363 324 D HA 0.160 4.807 4.640 0.011 0.000 0.240 324 D C -0.489 175.733 176.300 -0.129 0.000 1.236 324 D CA 0.086 54.035 54.000 -0.085 0.000 0.927 324 D CB 0.540 41.288 40.800 -0.086 0.000 1.150 324 D HN 0.183 nan 8.370 nan 0.000 0.458 325 L N 1.815 122.938 121.223 -0.166 0.000 2.272 325 L HA 0.416 4.763 4.340 0.011 0.000 0.289 325 L C -0.327 176.324 176.870 -0.365 0.000 1.032 325 L CA -0.510 54.155 54.840 -0.291 0.000 0.810 325 L CB 0.751 42.611 42.059 -0.333 0.000 1.205 325 L HN 0.179 nan 8.230 nan 0.000 0.422 326 I N 2.984 123.262 120.570 -0.485 0.000 2.412 326 I HA 0.611 4.788 4.170 0.011 0.000 0.296 326 I C 0.122 175.791 176.117 -0.747 0.000 0.987 326 I CA -0.386 60.548 61.300 -0.611 0.000 1.180 326 I CB 1.914 39.492 38.000 -0.704 0.000 1.340 326 I HN 0.594 nan 8.210 nan 0.000 0.455 327 A N 5.257 127.695 122.820 -0.637 0.000 2.371 327 A HA 0.673 5.000 4.320 0.011 0.000 0.311 327 A C -0.861 176.601 177.584 -0.204 0.000 1.068 327 A CA -0.484 51.279 52.037 -0.457 0.000 0.744 327 A CB 1.470 20.146 19.000 -0.539 0.000 1.239 327 A HN 0.761 nan 8.150 nan 0.000 0.435 328 E N 2.313 122.501 120.200 -0.020 0.000 2.234 328 E HA 0.656 5.013 4.350 0.011 0.000 0.266 328 E C -1.381 175.345 176.600 0.210 0.000 0.877 328 E CA -0.429 56.040 56.400 0.115 0.000 0.758 328 E CB 1.312 31.105 29.700 0.156 0.000 1.170 328 E HN 0.652 nan 8.360 nan 0.000 0.415 329 I N 2.698 123.403 120.570 0.225 0.000 2.693 329 I HA 0.381 4.558 4.170 0.011 0.000 0.303 329 I C -0.702 175.571 176.117 0.260 0.000 1.025 329 I CA -0.912 60.559 61.300 0.286 0.000 1.086 329 I CB 2.099 40.257 38.000 0.262 0.000 1.268 329 I HN 0.523 nan 8.210 nan 0.000 0.440 330 Q N 2.761 122.737 119.800 0.294 0.000 2.377 330 Q HA 0.346 4.693 4.340 0.011 0.000 0.279 330 Q C -1.038 175.029 176.000 0.112 0.000 1.049 330 Q CA -0.861 55.054 55.803 0.186 0.000 0.825 330 Q CB 2.627 31.417 28.738 0.087 0.000 1.401 330 Q HN 0.329 nan 8.270 nan 0.000 0.404 331 K N 1.322 121.640 120.400 -0.137 0.000 2.349 331 K HA 0.065 4.392 4.320 0.011 0.000 0.288 331 K C 0.090 176.450 176.600 -0.400 0.000 1.058 331 K CA 0.102 55.989 56.287 -0.667 0.000 0.953 331 K CB 0.714 32.815 32.500 -0.664 0.000 0.997 331 K HN 0.523 nan 8.250 nan 0.000 0.477 332 Q N 3.040 122.575 119.800 -0.441 0.000 2.280 332 Q HA 0.155 4.502 4.340 0.011 0.000 0.201 332 Q C -0.362 175.512 176.000 -0.210 0.000 0.890 332 Q CA 0.547 56.215 55.803 -0.226 0.000 0.947 332 Q CB 0.390 29.042 28.738 -0.143 0.000 1.081 332 Q HN 0.898 nan 8.270 nan 0.000 0.502 333 G N 1.939 110.568 108.800 -0.286 0.000 3.081 333 G HA2 -0.106 3.861 3.960 0.011 0.000 0.603 333 G HA3 -0.106 3.861 3.960 0.011 0.000 0.603 333 G C -1.261 173.536 174.900 -0.172 0.000 1.106 333 G CA -0.342 44.642 45.100 -0.192 0.000 1.001 333 G HN 0.304 nan 8.290 nan 0.000 0.445 334 Q N -1.116 118.581 119.800 -0.173 0.000 2.422 334 Q HA -0.036 4.311 4.340 0.011 0.000 0.313 334 Q C 1.453 177.425 176.000 -0.046 0.000 1.308 334 Q CA 2.286 58.038 55.803 -0.086 0.000 0.841 334 Q CB -1.598 27.102 28.738 -0.063 0.000 0.948 334 Q HN 2.877 nan 8.270 nan 0.000 0.307 335 G N 0.932 109.744 108.800 0.021 0.000 2.189 335 G HA2 -0.314 3.653 3.960 0.011 0.000 0.267 335 G HA3 -0.314 3.653 3.960 0.011 0.000 0.267 335 G C -0.001 174.989 174.900 0.149 0.000 0.975 335 G CA 0.781 45.953 45.100 0.120 0.000 0.644 335 G HN 0.450 nan 8.290 nan 0.000 0.537 336 Q N -1.030 118.747 119.800 -0.038 0.000 2.333 336 Q HA 0.642 4.989 4.340 0.011 0.000 0.267 336 Q C -1.072 174.756 176.000 -0.287 0.000 1.012 336 Q CA -0.364 55.418 55.803 -0.035 0.000 0.824 336 Q CB 1.598 30.286 28.738 -0.083 0.000 1.290 336 Q HN 0.387 nan 8.270 nan 0.000 0.449 337 W N 0.775 122.138 121.300 0.106 0.000 2.998 337 W HA 0.413 5.080 4.660 0.012 0.000 0.335 337 W C 0.001 176.586 176.519 0.110 0.000 1.110 337 W CA -0.487 56.930 57.345 0.119 0.000 1.230 337 W CB 1.733 31.291 29.460 0.163 0.000 1.405 337 W HN 0.485 nan 8.180 nan 0.000 0.493 338 T N -0.414 114.299 114.554 0.265 0.000 2.940 338 T HA 0.879 5.236 4.350 0.011 0.000 0.288 338 T C -1.131 173.718 174.700 0.248 0.000 1.045 338 T CA -0.669 61.515 62.100 0.139 0.000 1.018 338 T CB 2.104 70.973 68.868 0.001 0.000 1.151 338 T HN 0.564 nan 8.240 nan 0.000 0.529 339 Y N -1.549 118.774 120.300 0.039 0.000 2.624 339 Y HA 0.756 5.313 4.550 0.011 0.000 0.334 339 Y C -1.789 174.137 175.900 0.044 0.000 1.155 339 Y CA -1.401 56.734 58.100 0.059 0.000 1.046 339 Y CB 1.181 39.679 38.460 0.063 0.000 1.316 339 Y HN 0.661 nan 8.280 nan 0.000 0.457 340 Q N 2.105 122.012 119.800 0.178 0.000 2.372 340 Q HA 0.698 5.045 4.340 0.011 0.000 0.273 340 Q C -1.522 174.578 176.000 0.168 0.000 1.078 340 Q CA -0.582 55.304 55.803 0.139 0.000 0.806 340 Q CB 3.249 32.105 28.738 0.196 0.000 1.332 340 Q HN 0.735 nan 8.270 nan 0.000 0.435 341 I N 3.678 124.335 120.570 0.145 0.000 2.382 341 I HA 0.506 4.683 4.170 0.011 0.000 0.286 341 I C -1.114 174.986 176.117 -0.028 0.000 1.002 341 I CA -0.870 60.414 61.300 -0.026 0.000 1.135 341 I CB 0.517 38.574 38.000 0.096 0.000 1.288 341 I HN 0.677 nan 8.210 nan 0.000 0.448 342 Y N 3.394 123.610 120.300 -0.140 0.000 2.689 342 Y HA 0.536 5.093 4.550 0.011 0.000 0.333 342 Y C -0.127 175.672 175.900 -0.168 0.000 1.190 342 Y CA -0.828 57.190 58.100 -0.136 0.000 1.063 342 Y CB 1.211 39.603 38.460 -0.114 0.000 1.294 342 Y HN 0.387 nan 8.280 nan 0.000 0.466 343 Q N -0.034 119.868 119.800 0.170 0.000 2.586 343 Q HA 0.248 4.595 4.340 0.011 0.000 0.243 343 Q C -0.828 175.251 176.000 0.132 0.000 0.846 343 Q CA 0.073 55.910 55.803 0.057 0.000 0.959 343 Q CB 1.286 30.003 28.738 -0.036 0.000 1.227 343 Q HN 0.733 nan 8.270 nan 0.000 0.611 344 E N 3.047 123.305 120.200 0.096 0.000 2.166 344 E HA 0.265 4.621 4.350 0.011 0.000 0.275 344 E C -2.562 173.955 176.600 -0.137 0.000 0.941 344 E CA -2.427 53.978 56.400 0.009 0.000 0.784 344 E CB 1.363 31.060 29.700 -0.005 0.000 1.115 344 E HN -0.026 nan 8.360 nan 0.000 0.399 345 P HA -0.137 nan 4.420 nan 0.000 0.256 345 P C -0.391 176.589 177.300 -0.534 0.000 1.173 345 P CA 0.777 63.438 63.100 -0.732 0.000 0.768 345 P CB 0.001 31.363 31.700 -0.564 0.000 0.758 346 F N 0.580 120.268 119.950 -0.437 0.000 2.397 346 F HA -0.190 4.344 4.527 0.011 0.000 0.438 346 F C 0.789 176.473 175.800 -0.194 0.000 0.555 346 F CA 0.885 58.723 58.000 -0.270 0.000 1.561 346 F CB -1.847 37.040 39.000 -0.188 0.000 2.188 346 F HN 0.319 nan 8.300 nan 0.000 0.267 347 K N 1.683 122.051 120.400 -0.054 0.000 2.403 347 K HA 0.240 4.567 4.320 0.011 0.000 0.235 347 K C -0.011 176.582 176.600 -0.012 0.000 1.142 347 K CA -0.497 55.771 56.287 -0.031 0.000 1.114 347 K CB 0.066 32.555 32.500 -0.017 0.000 1.777 347 K HN 0.035 nan 8.250 nan 0.000 0.424 348 N N 1.764 120.458 118.700 -0.009 0.000 2.356 348 N HA -0.062 4.685 4.740 0.011 0.000 0.252 348 N C 1.008 176.574 175.510 0.095 0.000 1.241 348 N CA 0.309 53.400 53.050 0.069 0.000 0.861 348 N CB 0.725 39.238 38.487 0.043 0.000 1.075 348 N HN 0.308 nan 8.380 nan 0.000 0.461 349 L N 1.436 122.762 121.223 0.172 0.000 2.071 349 L HA 0.079 4.426 4.340 0.011 0.000 0.201 349 L C 0.968 178.098 176.870 0.433 0.000 1.076 349 L CA 1.007 56.026 54.840 0.299 0.000 0.755 349 L CB -0.007 42.199 42.059 0.245 0.000 0.915 349 L HN 0.529 nan 8.230 nan 0.000 0.445 350 K N -0.555 120.044 120.400 0.331 0.000 2.498 350 K HA 0.418 4.745 4.320 0.011 0.000 0.254 350 K C -1.170 175.492 176.600 0.103 0.000 0.933 350 K CA -0.552 55.902 56.287 0.279 0.000 0.806 350 K CB 2.000 34.618 32.500 0.198 0.000 1.301 350 K HN 0.024 nan 8.250 nan 0.000 0.432 351 T N -0.591 113.952 114.554 -0.019 0.000 2.906 351 T HA 0.918 5.274 4.350 0.011 0.000 0.295 351 T C -0.079 174.370 174.700 -0.418 0.000 1.075 351 T CA -0.612 61.334 62.100 -0.256 0.000 1.005 351 T CB 1.878 70.644 68.868 -0.170 0.000 1.136 351 T HN 0.811 nan 8.240 nan 0.000 0.498 352 G N 0.501 108.817 108.800 -0.807 0.000 2.495 352 G HA2 0.634 4.601 3.960 0.011 0.000 0.294 352 G HA3 0.634 4.601 3.960 0.011 0.000 0.294 352 G C -2.096 172.441 174.900 -0.606 0.000 1.397 352 G CA -1.148 43.570 45.100 -0.636 0.000 0.790 352 G HN 0.995 nan 8.290 nan 0.000 0.486 353 K N -1.171 119.060 120.400 -0.281 0.000 2.477 353 K HA 0.753 5.080 4.320 0.011 0.000 0.255 353 K C -1.955 174.600 176.600 -0.075 0.000 0.952 353 K CA -1.058 55.159 56.287 -0.116 0.000 0.826 353 K CB 2.379 34.870 32.500 -0.014 0.000 1.331 353 K HN 0.347 nan 8.250 nan 0.000 0.437 354 Y N 0.362 120.839 120.300 0.295 0.000 2.335 354 Y HA 0.535 5.092 4.550 0.011 0.000 0.338 354 Y C -0.513 175.528 175.900 0.234 0.000 0.977 354 Y CA -1.196 57.044 58.100 0.233 0.000 1.114 354 Y CB 2.339 40.911 38.460 0.186 0.000 1.182 354 Y HN 0.844 nan 8.280 nan 0.000 0.463 355 A N 5.898 128.926 122.820 0.347 0.000 2.664 355 A HA 0.796 5.123 4.320 0.011 0.000 0.338 355 A C -0.039 177.646 177.584 0.169 0.000 1.280 355 A CA -0.534 51.641 52.037 0.230 0.000 0.809 355 A CB 0.234 19.325 19.000 0.153 0.000 1.114 355 A HN 0.882 nan 8.150 nan 0.000 0.479 356 R N 0.601 121.196 120.500 0.158 0.000 3.132 356 R HA 0.849 5.196 4.340 0.011 0.000 0.257 356 R C -0.914 175.428 176.300 0.071 0.000 1.203 356 R CA -0.718 55.426 56.100 0.074 0.000 1.008 356 R CB 1.345 31.645 30.300 0.000 0.000 1.378 356 R HN 0.850 nan 8.270 nan 0.000 0.448 357 M N -1.431 118.183 119.600 0.023 0.000 2.755 357 M HA 0.384 4.871 4.480 0.011 0.000 0.276 357 M C -0.367 175.929 176.300 -0.007 0.000 1.129 357 M CA -0.763 54.551 55.300 0.023 0.000 0.832 357 M CB 2.389 35.015 32.600 0.044 0.000 1.700 357 M HN 0.467 nan 8.290 nan 0.000 0.518 358 R N 0.641 121.138 120.500 -0.006 0.000 2.237 358 R HA 0.333 4.680 4.340 0.011 0.000 0.219 358 R C 0.711 177.012 176.300 0.002 0.000 1.080 358 R CA 2.143 58.239 56.100 -0.007 0.000 0.995 358 R CB 0.077 30.381 30.300 0.006 0.000 0.875 358 R HN 1.043 nan 8.270 nan 0.000 0.462 359 G N -2.264 106.535 108.800 -0.002 0.000 2.384 359 G HA2 -0.015 3.952 3.960 0.011 0.000 0.113 359 G HA3 -0.015 3.952 3.960 0.011 0.000 0.113 359 G C 0.245 175.107 174.900 -0.063 0.000 1.224 359 G CA -0.110 44.975 45.100 -0.026 0.000 1.126 359 G HN 0.124 nan 8.290 nan 0.000 0.461 360 A N -0.392 122.329 122.820 -0.166 0.000 1.902 360 A HA 0.278 4.605 4.320 0.011 0.000 0.217 360 A C 0.990 178.365 177.584 -0.349 0.000 1.181 360 A CA 2.161 53.987 52.037 -0.352 0.000 0.623 360 A CB -0.651 17.969 19.000 -0.633 0.000 0.818 360 A HN 0.891 nan 8.150 nan 0.000 0.443 361 H N -1.938 117.170 119.070 0.065 0.000 2.823 361 H HA 0.552 5.115 4.556 0.011 0.000 0.332 361 H C -0.482 174.892 175.328 0.076 0.000 0.980 361 H CA -0.094 55.996 56.048 0.071 0.000 1.286 361 H CB 1.622 31.430 29.762 0.078 0.000 1.541 361 H HN 0.184 nan 8.280 nan 0.000 0.521 362 T N 2.047 116.698 114.554 0.162 0.000 2.888 362 T HA 0.469 4.825 4.350 0.011 0.000 0.288 362 T C -0.890 173.850 174.700 0.067 0.000 1.063 362 T CA -0.818 61.334 62.100 0.087 0.000 1.010 362 T CB 1.142 70.044 68.868 0.056 0.000 1.214 362 T HN 0.837 nan 8.240 nan 0.000 0.533 363 N N 0.374 119.062 118.700 -0.021 0.000 2.774 363 N HA 0.415 5.162 4.740 0.011 0.000 0.264 363 N C -0.019 175.466 175.510 -0.041 0.000 1.415 363 N CA -0.708 52.327 53.050 -0.025 0.000 0.815 363 N CB 0.207 38.628 38.487 -0.110 0.000 1.514 363 N HN 0.352 nan 8.380 nan 0.000 0.523 364 D N -0.428 120.001 120.400 0.049 0.000 2.117 364 D HA -0.127 4.520 4.640 0.011 0.000 0.197 364 D C 1.537 177.809 176.300 -0.047 0.000 0.987 364 D CA 1.160 55.264 54.000 0.174 0.000 0.829 364 D CB -0.049 40.932 40.800 0.301 0.000 0.961 364 D HN 0.348 nan 8.370 nan 0.000 0.460 365 V N 0.465 120.206 119.914 -0.288 0.000 2.809 365 V HA -0.154 3.973 4.120 0.011 0.000 0.256 365 V C 1.881 177.679 176.094 -0.494 0.000 1.080 365 V CA 1.379 63.412 62.300 -0.445 0.000 1.102 365 V CB -0.149 31.240 31.823 -0.722 0.000 0.705 365 V HN 0.049 nan 8.190 nan 0.000 0.475 366 K N -0.322 119.779 120.400 -0.497 0.000 1.984 366 K HA -0.152 4.175 4.320 0.011 0.000 0.209 366 K C 2.272 178.713 176.600 -0.265 0.000 1.046 366 K CA 2.064 58.162 56.287 -0.315 0.000 0.934 366 K CB -0.295 32.071 32.500 -0.224 0.000 0.717 366 K HN 0.557 nan 8.250 nan 0.000 0.438 367 Q N 0.666 120.320 119.800 -0.244 0.000 2.135 367 Q HA -0.195 4.152 4.340 0.011 0.000 0.204 367 Q C 2.168 177.750 176.000 -0.697 0.000 0.981 367 Q CA 1.071 56.671 55.803 -0.339 0.000 0.856 367 Q CB -0.210 28.456 28.738 -0.120 0.000 0.902 367 Q HN 0.165 nan 8.270 nan 0.000 0.425 368 L N 0.696 121.446 121.223 -0.788 0.000 2.012 368 L HA -0.186 4.161 4.340 0.011 0.000 0.210 368 L C 2.150 178.638 176.870 -0.637 0.000 1.073 368 L CA 2.029 56.316 54.840 -0.922 0.000 0.748 368 L CB -0.954 40.717 42.059 -0.648 0.000 0.891 368 L HN 0.119 nan 8.230 nan 0.000 0.431 369 T N -0.414 113.872 114.554 -0.446 0.000 2.665 369 T HA -0.231 4.126 4.350 0.011 0.000 0.268 369 T C 1.684 176.177 174.700 -0.346 0.000 1.035 369 T CA 1.952 63.846 62.100 -0.344 0.000 1.151 369 T CB -0.243 68.562 68.868 -0.106 0.000 0.862 369 T HN 0.491 nan 8.240 nan 0.000 0.438 370 E N 0.961 120.965 120.200 -0.326 0.000 2.077 370 E HA -0.034 4.323 4.350 0.011 0.000 0.193 370 E C 2.580 178.953 176.600 -0.379 0.000 0.989 370 E CA 0.903 57.117 56.400 -0.310 0.000 0.800 370 E CB -0.279 29.253 29.700 -0.280 0.000 0.746 370 E HN 0.475 nan 8.360 nan 0.000 0.452 371 A N 1.064 123.613 122.820 -0.451 0.000 1.859 371 A HA -0.216 4.110 4.320 0.011 0.000 0.217 371 A C 2.546 179.951 177.584 -0.299 0.000 1.198 371 A CA 1.663 53.493 52.037 -0.345 0.000 0.629 371 A CB -1.028 17.718 19.000 -0.423 0.000 0.830 371 A HN 0.154 nan 8.150 nan 0.000 0.446 372 V N -0.336 119.322 119.914 -0.428 0.000 2.392 372 V HA -0.342 3.785 4.120 0.011 0.000 0.249 372 V C 2.710 178.584 176.094 -0.366 0.000 1.059 372 V CA 2.488 64.457 62.300 -0.552 0.000 1.051 372 V CB -0.810 30.460 31.823 -0.921 0.000 0.658 372 V HN 0.674 nan 8.190 nan 0.000 0.455 373 Q N -0.882 118.731 119.800 -0.312 0.000 2.079 373 Q HA -0.184 4.163 4.340 0.011 0.000 0.200 373 Q C 2.461 178.366 176.000 -0.158 0.000 0.974 373 Q CA 1.356 57.039 55.803 -0.200 0.000 0.840 373 Q CB -0.159 28.473 28.738 -0.177 0.000 0.898 373 Q HN 0.309 nan 8.270 nan 0.000 0.430 374 K N 0.623 120.889 120.400 -0.224 0.000 2.103 374 K HA -0.041 4.285 4.320 0.011 0.000 0.204 374 K C 1.827 178.378 176.600 -0.081 0.000 1.052 374 K CA 0.998 57.150 56.287 -0.226 0.000 0.945 374 K CB -0.165 31.997 32.500 -0.565 0.000 0.722 374 K HN 0.243 nan 8.250 nan 0.000 0.443 375 I N 0.525 121.063 120.570 -0.053 0.000 2.315 375 I HA -0.232 3.945 4.170 0.011 0.000 0.248 375 I C 1.916 178.070 176.117 0.061 0.000 1.117 375 I CA 1.155 62.431 61.300 -0.040 0.000 1.404 375 I CB -0.334 37.624 38.000 -0.070 0.000 1.071 375 I HN 0.054 nan 8.210 nan 0.000 0.419 376 T N -0.303 114.319 114.554 0.113 0.000 2.833 376 T HA -0.142 4.215 4.350 0.011 0.000 0.269 376 T C 1.891 176.620 174.700 0.048 0.000 1.054 376 T CA 1.834 64.012 62.100 0.129 0.000 1.135 376 T CB -0.221 68.721 68.868 0.122 0.000 0.869 376 T HN 0.346 nan 8.240 nan 0.000 0.466 377 T N 1.505 116.059 114.554 0.000 0.000 3.014 377 T HA 0.037 4.394 4.350 0.011 0.000 0.263 377 T C 1.896 176.562 174.700 -0.055 0.000 1.078 377 T CA 0.649 62.733 62.100 -0.027 0.000 1.135 377 T CB -0.021 68.820 68.868 -0.045 0.000 0.895 377 T HN 0.488 nan 8.240 nan 0.000 0.480 378 E N 1.114 121.280 120.200 -0.057 0.000 2.031 378 E HA -0.089 4.268 4.350 0.011 0.000 0.193 378 E C 2.529 179.017 176.600 -0.186 0.000 0.994 378 E CA 1.249 57.575 56.400 -0.124 0.000 0.800 378 E CB -0.097 29.551 29.700 -0.087 0.000 0.752 378 E HN 0.288 nan 8.360 nan 0.000 0.447 379 S N 0.841 116.527 115.700 -0.024 0.000 2.374 379 S HA -0.166 4.311 4.470 0.011 0.000 0.227 379 S C 2.019 176.647 174.600 0.046 0.000 1.037 379 S CA 0.891 59.182 58.200 0.152 0.000 1.024 379 S CB -0.222 63.148 63.200 0.283 0.000 0.861 379 S HN 0.220 nan 8.310 nan 0.000 0.456 380 I N 0.882 121.452 120.570 -0.000 0.000 2.226 380 I HA -0.145 4.032 4.170 0.011 0.000 0.245 380 I C 2.182 178.244 176.117 -0.091 0.000 1.100 380 I CA 0.907 62.199 61.300 -0.014 0.000 1.374 380 I CB -0.516 37.482 38.000 -0.003 0.000 1.057 380 I HN 0.171 nan 8.210 nan 0.000 0.413 381 V N 1.415 121.238 119.914 -0.152 0.000 2.237 381 V HA -0.287 3.840 4.120 0.011 0.000 0.245 381 V C 2.297 178.204 176.094 -0.311 0.000 1.046 381 V CA 2.002 64.183 62.300 -0.199 0.000 1.007 381 V CB -0.380 31.323 31.823 -0.201 0.000 0.638 381 V HN 0.311 nan 8.190 nan 0.000 0.445 382 I N -1.590 118.657 120.570 -0.539 0.000 2.252 382 I HA -0.194 3.982 4.170 0.011 0.000 0.245 382 I C 2.129 177.750 176.117 -0.827 0.000 1.102 382 I CA 1.646 62.429 61.300 -0.862 0.000 1.385 382 I CB -0.270 36.771 38.000 -1.597 0.000 1.064 382 I HN 0.432 nan 8.210 nan 0.000 0.414 383 W N -0.160 120.971 121.300 -0.282 0.000 2.865 383 W HA 0.376 5.043 4.660 0.011 0.000 0.300 383 W C 1.425 177.805 176.519 -0.232 0.000 1.096 383 W CA 0.622 57.703 57.345 -0.440 0.000 1.524 383 W CB -0.273 28.738 29.460 -0.749 0.000 0.991 383 W HN 0.273 nan 8.180 nan 0.000 0.571 384 G N 2.554 111.364 108.800 0.017 0.000 2.160 384 G HA2 -0.290 3.677 3.960 0.011 0.000 0.244 384 G HA3 -0.290 3.677 3.960 0.011 0.000 0.244 384 G C 0.078 175.022 174.900 0.073 0.000 1.022 384 G CA 0.882 46.000 45.100 0.030 0.000 0.741 384 G HN 0.381 nan 8.290 nan 0.000 0.508 385 K N -1.689 118.773 120.400 0.103 0.000 2.548 385 K HA 0.761 5.088 4.320 0.011 0.000 0.282 385 K C -0.270 176.385 176.600 0.090 0.000 1.006 385 K CA -0.379 55.964 56.287 0.093 0.000 0.892 385 K CB 0.971 33.531 32.500 0.100 0.000 1.499 385 K HN 0.609 nan 8.250 nan 0.000 0.433 386 T N -0.618 113.974 114.554 0.065 0.000 2.928 386 T HA 0.590 4.947 4.350 0.011 0.000 0.284 386 T C -2.324 172.353 174.700 -0.038 0.000 1.008 386 T CA -1.576 60.553 62.100 0.048 0.000 1.057 386 T CB 1.267 70.190 68.868 0.093 0.000 1.018 386 T HN 0.534 nan 8.240 nan 0.000 0.493 387 P HA 0.399 nan 4.420 nan 0.000 0.287 387 P C -0.961 176.077 177.300 -0.437 0.000 1.270 387 P CA -0.888 61.986 63.100 -0.377 0.000 0.844 387 P CB 0.952 32.293 31.700 -0.599 0.000 1.068 388 K N 2.013 122.221 120.400 -0.321 0.000 2.350 388 K HA 0.308 4.635 4.320 0.011 0.000 0.279 388 K C -0.045 176.364 176.600 -0.318 0.000 1.027 388 K CA 0.134 56.308 56.287 -0.188 0.000 0.969 388 K CB -0.063 32.364 32.500 -0.123 0.000 0.954 388 K HN 0.422 nan 8.250 nan 0.000 0.474 389 F N 1.568 121.496 119.950 -0.036 0.000 2.458 389 F HA 0.300 4.833 4.527 0.011 0.000 0.330 389 F C 0.861 176.685 175.800 0.040 0.000 1.082 389 F CA -0.657 57.329 58.000 -0.023 0.000 0.995 389 F CB 1.436 40.414 39.000 -0.037 0.000 1.170 389 F HN 0.050 nan 8.300 nan 0.000 0.478 390 K N 5.180 125.694 120.400 0.190 0.000 2.425 390 K HA 0.549 4.876 4.320 0.011 0.000 0.259 390 K C -1.209 175.513 176.600 0.202 0.000 0.978 390 K CA -0.351 56.036 56.287 0.166 0.000 0.883 390 K CB 1.908 34.452 32.500 0.073 0.000 1.110 390 K HN 0.570 nan 8.250 nan 0.000 0.436 391 L N 3.864 125.249 121.223 0.270 0.000 2.342 391 L HA 0.425 4.771 4.340 0.011 0.000 0.271 391 L C -1.961 175.053 176.870 0.240 0.000 1.008 391 L CA -2.154 52.806 54.840 0.201 0.000 0.818 391 L CB 2.347 44.431 42.059 0.042 0.000 1.296 391 L HN 0.312 nan 8.230 nan 0.000 0.427 392 P HA 0.199 nan 4.420 nan 0.000 0.214 392 P C -0.594 176.911 177.300 0.340 0.000 1.807 392 P CA 0.381 63.617 63.100 0.228 0.000 0.921 392 P CB 0.225 32.035 31.700 0.183 0.000 1.835 393 I N 0.123 120.965 120.570 0.454 0.000 2.571 393 I HA 0.262 4.438 4.170 0.011 0.000 0.289 393 I C -0.470 175.838 176.117 0.318 0.000 1.115 393 I CA -1.075 60.400 61.300 0.291 0.000 1.045 393 I CB 2.650 40.645 38.000 -0.008 0.000 1.238 393 I HN -0.190 nan 8.210 nan 0.000 0.424 394 Q N 5.449 125.222 119.800 -0.045 0.000 2.386 394 Q HA 0.040 4.387 4.340 0.011 0.000 0.282 394 Q C 0.799 176.839 176.000 0.067 0.000 1.050 394 Q CA 0.436 55.987 55.803 -0.420 0.000 0.918 394 Q CB 0.918 29.449 28.738 -0.345 0.000 1.266 394 Q HN 0.463 nan 8.270 nan 0.000 0.423 395 K N 2.621 123.025 120.400 0.006 0.000 1.978 395 K HA -0.198 4.129 4.320 0.011 0.000 0.214 395 K C 1.560 178.310 176.600 0.250 0.000 1.049 395 K CA 2.066 58.487 56.287 0.223 0.000 0.939 395 K CB -0.298 32.193 32.500 -0.014 0.000 0.721 395 K HN 0.635 nan 8.250 nan 0.000 0.441 396 E N 0.258 120.501 120.200 0.071 0.000 2.086 396 E HA -0.201 4.156 4.350 0.011 0.000 0.205 396 E C 2.063 178.697 176.600 0.058 0.000 1.027 396 E CA 2.220 58.642 56.400 0.037 0.000 0.830 396 E CB -0.897 28.787 29.700 -0.026 0.000 0.751 396 E HN 0.275 nan 8.360 nan 0.000 0.456 397 T N 0.133 114.717 114.554 0.051 0.000 2.721 397 T HA -0.219 4.137 4.350 0.011 0.000 0.268 397 T C 1.184 175.970 174.700 0.143 0.000 1.038 397 T CA 1.408 63.535 62.100 0.046 0.000 1.145 397 T CB -0.360 68.513 68.868 0.008 0.000 0.858 397 T HN 0.422 nan 8.240 nan 0.000 0.459 398 W N 1.496 122.837 121.300 0.068 0.000 2.518 398 W HA -0.023 4.644 4.660 0.011 0.000 0.273 398 W C 1.814 178.417 176.519 0.140 0.000 1.247 398 W CA 0.500 57.932 57.345 0.146 0.000 1.288 398 W CB 0.001 29.584 29.460 0.205 0.000 1.107 398 W HN 0.218 nan 8.180 nan 0.000 0.586 399 E N 0.019 120.256 120.200 0.062 0.000 2.017 399 E HA -0.228 4.129 4.350 0.011 0.000 0.193 399 E C 2.242 178.608 176.600 -0.390 0.000 0.997 399 E CA 2.653 58.919 56.400 -0.223 0.000 0.804 399 E CB -1.030 28.609 29.700 -0.103 0.000 0.757 399 E HN 0.286 nan 8.360 nan 0.000 0.448 400 T N -0.666 113.769 114.554 -0.200 0.000 2.881 400 T HA -0.151 4.205 4.350 0.011 0.000 0.270 400 T C 1.704 176.294 174.700 -0.184 0.000 1.068 400 T CA 1.064 63.052 62.100 -0.187 0.000 1.131 400 T CB -0.375 68.436 68.868 -0.094 0.000 0.871 400 T HN 0.375 nan 8.240 nan 0.000 0.479 401 W N 1.570 122.657 121.300 -0.354 0.000 2.381 401 W HA -0.053 4.613 4.660 0.011 0.000 0.321 401 W C 2.368 178.668 176.519 -0.364 0.000 1.196 401 W CA 1.166 58.286 57.345 -0.373 0.000 1.304 401 W CB -0.794 28.403 29.460 -0.437 0.000 1.166 401 W HN 0.532 nan 8.180 nan 0.000 0.473 402 W N 2.244 123.080 121.300 -0.772 0.000 2.392 402 W HA -0.139 4.528 4.660 0.012 0.000 0.279 402 W C 1.576 177.831 176.519 -0.439 0.000 1.225 402 W CA 1.449 58.350 57.345 -0.740 0.000 1.233 402 W CB -1.205 27.865 29.460 -0.651 0.000 1.122 402 W HN -0.197 nan 8.180 nan 0.000 0.561 403 T N 1.995 116.132 114.554 -0.694 0.000 2.545 403 T HA -0.231 4.125 4.350 0.011 0.000 0.261 403 T C 1.320 175.844 174.700 -0.293 0.000 1.097 403 T CA 2.064 63.824 62.100 -0.567 0.000 1.189 403 T CB -0.494 68.023 68.868 -0.585 0.000 0.863 403 T HN 0.158 nan 8.240 nan 0.000 0.405 404 E N -0.005 120.016 120.200 -0.298 0.000 2.505 404 E HA 0.010 4.367 4.350 0.011 0.000 0.197 404 E C -0.571 175.886 176.600 -0.239 0.000 1.111 404 E CA -0.004 56.272 56.400 -0.207 0.000 0.887 404 E CB 0.011 29.626 29.700 -0.141 0.000 0.913 404 E HN 0.437 nan 8.360 nan 0.000 0.517 405 Y N 0.597 120.544 120.300 -0.587 0.000 2.420 405 Y HA 0.055 4.611 4.550 0.011 0.000 0.334 405 Y C 0.828 176.514 175.900 -0.357 0.000 1.094 405 Y CA -1.640 56.024 58.100 -0.727 0.000 1.126 405 Y CB 0.515 38.113 38.460 -1.438 0.000 1.217 405 Y HN 0.004 nan 8.280 nan 0.000 0.462 406 W N 2.867 123.704 121.300 -0.772 0.000 2.539 406 W HA 0.140 4.807 4.660 0.011 0.000 0.281 406 W C -0.281 175.915 176.519 -0.537 0.000 1.220 406 W CA 0.067 57.098 57.345 -0.524 0.000 1.332 406 W CB -0.253 28.966 29.460 -0.401 0.000 1.095 406 W HN 0.483 nan 8.180 nan 0.000 0.571 407 Q N 0.979 119.761 119.800 -1.698 0.000 2.500 407 Q HA 0.372 4.718 4.340 0.011 0.000 0.215 407 Q C -0.168 175.535 176.000 -0.494 0.000 1.062 407 Q CA -0.068 55.074 55.803 -1.102 0.000 0.996 407 Q CB 0.862 28.788 28.738 -1.353 0.000 1.239 407 Q HN 0.057 nan 8.270 nan 0.000 0.578 408 A N 1.723 124.385 122.820 -0.264 0.000 2.650 408 A HA 0.308 4.635 4.320 0.011 0.000 0.320 408 A C -0.417 177.140 177.584 -0.045 0.000 1.466 408 A CA -0.456 51.498 52.037 -0.138 0.000 1.099 408 A CB -0.243 18.683 19.000 -0.122 0.000 1.136 408 A HN 0.530 nan 8.150 nan 0.000 0.532 409 T N 1.137 115.712 114.554 0.035 0.000 2.909 409 T HA 0.546 4.903 4.350 0.011 0.000 0.286 409 T C -0.710 174.142 174.700 0.254 0.000 1.002 409 T CA -0.127 62.082 62.100 0.183 0.000 1.074 409 T CB 0.949 69.990 68.868 0.289 0.000 0.984 409 T HN 0.751 nan 8.240 nan 0.000 0.495 410 W N 1.874 123.240 121.300 0.110 0.000 3.248 410 W HA 0.650 5.316 4.660 0.011 0.000 0.311 410 W C -2.552 173.976 176.519 0.016 0.000 1.258 410 W CA -0.940 56.462 57.345 0.094 0.000 1.191 410 W CB 1.074 30.476 29.460 -0.098 0.000 1.389 410 W HN 0.606 nan 8.180 nan 0.000 0.561 411 I N 5.691 125.587 120.570 -1.123 0.000 2.582 411 I HA 0.357 4.534 4.170 0.011 0.000 0.292 411 I C -1.828 173.254 176.117 -1.725 0.000 1.066 411 I CA -2.179 58.306 61.300 -1.359 0.000 1.053 411 I CB 2.429 39.571 38.000 -1.430 0.000 1.241 411 I HN 0.188 nan 8.210 nan 0.000 0.421 412 P HA 0.033 nan 4.420 nan 0.000 0.339 412 P C -0.510 176.728 177.300 -0.105 0.000 1.413 412 P CA -0.258 62.452 63.100 -0.650 0.000 0.833 412 P CB 0.311 31.887 31.700 -0.206 0.000 2.004 413 E N 1.051 121.306 120.200 0.093 0.000 2.104 413 E HA 0.075 4.432 4.350 0.011 0.000 0.278 413 E C -0.903 175.839 176.600 0.236 0.000 1.127 413 E CA 0.168 56.643 56.400 0.125 0.000 0.897 413 E CB -0.106 29.645 29.700 0.086 0.000 1.043 413 E HN 0.398 nan 8.360 nan 0.000 0.410 414 W N 4.117 125.387 121.300 -0.050 0.000 3.042 414 W HA 0.398 5.065 4.660 0.011 0.000 0.337 414 W C -0.741 175.771 176.519 -0.011 0.000 1.086 414 W CA -0.970 56.359 57.345 -0.027 0.000 1.236 414 W CB 0.022 29.393 29.460 -0.147 0.000 1.381 414 W HN 0.361 nan 8.180 nan 0.000 0.472 415 E N 3.324 123.541 120.200 0.028 0.000 2.212 415 E HA 0.480 4.837 4.350 0.011 0.000 0.270 415 E C -1.263 175.431 176.600 0.157 0.000 0.956 415 E CA -0.768 55.584 56.400 -0.081 0.000 0.825 415 E CB 2.181 31.855 29.700 -0.043 0.000 1.167 415 E HN 0.203 nan 8.360 nan 0.000 0.400 416 F N 2.640 122.558 119.950 -0.053 0.000 2.496 416 F HA 0.266 4.800 4.527 0.011 0.000 0.344 416 F C -0.358 175.499 175.800 0.095 0.000 1.155 416 F CA -0.511 57.549 58.000 0.100 0.000 1.302 416 F CB 1.364 40.392 39.000 0.047 0.000 1.159 416 F HN 0.250 nan 8.300 nan 0.000 0.595 417 V N 7.118 126.636 119.914 -0.659 0.000 2.670 417 V HA 0.185 4.312 4.120 0.011 0.000 0.258 417 V C -0.306 175.320 176.094 -0.780 0.000 0.906 417 V CA -0.761 61.184 62.300 -0.591 0.000 0.887 417 V CB 0.194 31.913 31.823 -0.172 0.000 1.059 417 V HN 0.834 nan 8.190 nan 0.000 0.484 418 N N 3.966 121.997 118.700 -1.115 0.000 2.377 418 N HA -0.043 4.704 4.740 0.011 0.000 0.299 418 N C 0.407 175.804 175.510 -0.189 0.000 1.251 418 N CA 1.207 53.927 53.050 -0.550 0.000 1.130 418 N CB 0.073 38.431 38.487 -0.216 0.000 1.487 418 N HN 0.921 nan 8.380 nan 0.000 0.490 419 T N -0.365 114.118 114.554 -0.118 0.000 2.804 419 T HA 0.523 4.880 4.350 0.011 0.000 0.272 419 T C -1.656 173.049 174.700 0.008 0.000 0.986 419 T CA -1.386 60.690 62.100 -0.040 0.000 0.999 419 T CB 0.937 69.786 68.868 -0.033 0.000 1.307 419 T HN -0.022 nan 8.240 nan 0.000 0.586 420 P HA -0.134 nan 4.420 nan 0.000 0.249 420 P C -2.213 175.107 177.300 0.032 0.000 0.857 420 P CA 1.051 64.160 63.100 0.015 0.000 1.100 420 P CB -1.551 30.150 31.700 0.002 0.000 0.761 421 P HA 0.251 nan 4.420 nan 0.000 0.291 421 P C -0.329 177.019 177.300 0.080 0.000 1.378 421 P CA -0.091 63.045 63.100 0.060 0.000 0.853 421 P CB 0.033 31.766 31.700 0.054 0.000 1.002 422 L N 2.386 123.672 121.223 0.105 0.000 2.529 422 L HA 0.049 4.395 4.340 0.011 0.000 0.287 422 L C 0.735 177.663 176.870 0.096 0.000 1.241 422 L CA -0.132 54.792 54.840 0.140 0.000 0.857 422 L CB -0.018 42.144 42.059 0.172 0.000 1.113 422 L HN 0.123 nan 8.230 nan 0.000 0.504 423 V N 3.567 123.551 119.914 0.116 0.000 2.555 423 V HA 0.193 4.320 4.120 0.011 0.000 0.286 423 V C 0.358 176.409 176.094 -0.072 0.000 1.044 423 V CA -0.015 62.336 62.300 0.084 0.000 1.026 423 V CB 1.002 32.910 31.823 0.142 0.000 0.981 423 V HN 0.680 nan 8.190 nan 0.000 0.480 424 K N 4.300 124.566 120.400 -0.223 0.000 2.477 424 K HA 0.590 4.917 4.320 0.011 0.000 0.255 424 K C -1.306 174.942 176.600 -0.587 0.000 0.952 424 K CA -0.917 55.078 56.287 -0.487 0.000 0.826 424 K CB 2.442 34.479 32.500 -0.772 0.000 1.331 424 K HN 0.442 nan 8.250 nan 0.000 0.437 425 L N 1.783 122.740 121.223 -0.444 0.000 2.367 425 L HA 0.163 4.510 4.340 0.011 0.000 0.275 425 L C 0.172 176.814 176.870 -0.380 0.000 1.129 425 L CA -0.011 54.623 54.840 -0.342 0.000 0.839 425 L CB 0.283 42.208 42.059 -0.222 0.000 1.133 425 L HN 0.670 nan 8.230 nan 0.000 0.453 426 W N 3.423 124.693 121.300 -0.051 0.000 3.278 426 W HA 0.158 4.825 4.660 0.011 0.000 0.308 426 W C -0.319 176.351 176.519 0.252 0.000 1.253 426 W CA -0.307 57.098 57.345 0.100 0.000 1.759 426 W CB 0.106 29.656 29.460 0.151 0.000 1.093 426 W HN 0.503 nan 8.180 nan 0.000 0.648 427 Y N -0.958 119.434 120.300 0.153 0.000 2.721 427 Y HA 0.318 4.874 4.550 0.011 0.000 0.357 427 Y C -1.338 174.613 175.900 0.086 0.000 1.183 427 Y CA -2.402 55.765 58.100 0.110 0.000 1.231 427 Y CB 0.045 38.575 38.460 0.118 0.000 1.390 427 Y HN 0.043 nan 8.280 nan 0.000 0.488 428 Q N 3.247 123.130 119.800 0.139 0.000 2.323 428 Q HA 0.739 5.086 4.340 0.011 0.000 0.271 428 Q C -1.612 174.487 176.000 0.166 0.000 1.048 428 Q CA -1.099 54.743 55.803 0.064 0.000 0.792 428 Q CB 2.984 31.738 28.738 0.028 0.000 1.280 428 Q HN 0.760 nan 8.270 nan 0.000 0.441 429 L N 1.801 123.121 121.223 0.162 0.000 2.426 429 L HA 0.244 4.591 4.340 0.011 0.000 0.271 429 L C 0.639 177.583 176.870 0.124 0.000 1.169 429 L CA -0.702 54.227 54.840 0.148 0.000 0.836 429 L CB 0.292 42.416 42.059 0.109 0.000 1.112 429 L HN 0.606 nan 8.230 nan 0.000 0.465 430 E N 2.092 122.391 120.200 0.164 0.000 2.404 430 E HA 0.040 4.397 4.350 0.011 0.000 0.261 430 E C 0.194 176.968 176.600 0.289 0.000 1.074 430 E CA 0.033 56.559 56.400 0.210 0.000 0.917 430 E CB 1.030 30.874 29.700 0.240 0.000 0.965 430 E HN 0.472 nan 8.360 nan 0.000 0.433 431 K N 0.819 121.353 120.400 0.223 0.000 2.354 431 K HA 0.123 4.450 4.320 0.011 0.000 0.194 431 K C 0.175 176.944 176.600 0.282 0.000 1.045 431 K CA 0.241 56.662 56.287 0.224 0.000 1.026 431 K CB 0.751 33.313 32.500 0.103 0.000 0.866 431 K HN 0.272 nan 8.250 nan 0.000 0.530 432 E N 1.323 121.597 120.200 0.122 0.000 2.272 432 E HA 0.265 4.622 4.350 0.011 0.000 0.269 432 E C -2.722 173.528 176.600 -0.583 0.000 0.877 432 E CA -2.475 53.822 56.400 -0.170 0.000 0.755 432 E CB 2.025 31.669 29.700 -0.093 0.000 1.192 432 E HN -0.110 nan 8.360 nan 0.000 0.422 433 P HA 0.009 nan 4.420 nan 0.000 0.266 433 P C -0.068 177.004 177.300 -0.380 0.000 1.180 433 P CA 0.448 62.961 63.100 -0.977 0.000 0.765 433 P CB 0.547 31.893 31.700 -0.590 0.000 0.806 434 I N 2.458 122.900 120.570 -0.212 0.000 2.291 434 I HA 0.094 4.271 4.170 0.011 0.000 0.290 434 I C 0.493 176.577 176.117 -0.056 0.000 1.050 434 I CA -1.032 60.216 61.300 -0.086 0.000 1.245 434 I CB 0.931 38.921 38.000 -0.017 0.000 1.405 434 I HN 0.030 nan 8.210 nan 0.000 0.478 435 V N 6.392 126.274 119.914 -0.053 0.000 2.617 435 V HA 0.054 4.181 4.120 0.011 0.000 0.304 435 V C 1.461 177.546 176.094 -0.014 0.000 1.040 435 V CA 1.171 63.451 62.300 -0.034 0.000 1.149 435 V CB 0.249 32.053 31.823 -0.030 0.000 0.914 435 V HN 1.152 nan 8.190 nan 0.000 0.487 436 G N 3.398 112.194 108.800 -0.006 0.000 2.155 436 G HA2 -0.107 3.859 3.960 0.011 0.000 0.257 436 G HA3 -0.107 3.859 3.960 0.011 0.000 0.257 436 G C 0.296 175.203 174.900 0.013 0.000 0.983 436 G CA 0.260 45.362 45.100 0.003 0.000 0.676 436 G HN 1.564 nan 8.290 nan 0.000 0.528 437 A N -0.400 122.429 122.820 0.016 0.000 2.303 437 A HA 0.730 5.057 4.320 0.011 0.000 0.317 437 A C 0.354 177.971 177.584 0.054 0.000 1.149 437 A CA -0.075 51.984 52.037 0.036 0.000 0.822 437 A CB 0.725 19.747 19.000 0.035 0.000 1.131 437 A HN 0.469 nan 8.150 nan 0.000 0.493 438 E N 0.782 121.035 120.200 0.087 0.000 2.324 438 E HA 0.187 4.544 4.350 0.011 0.000 0.271 438 E C -0.644 176.042 176.600 0.143 0.000 1.028 438 E CA 0.144 56.600 56.400 0.093 0.000 0.890 438 E CB 0.445 30.217 29.700 0.120 0.000 1.004 438 E HN 0.537 nan 8.360 nan 0.000 0.431 439 T N 5.244 119.836 114.554 0.063 0.000 2.727 439 T HA 0.223 4.580 4.350 0.011 0.000 0.298 439 T C -0.714 173.995 174.700 0.015 0.000 0.942 439 T CA -0.218 61.917 62.100 0.059 0.000 0.997 439 T CB -0.136 68.761 68.868 0.049 0.000 0.917 439 T HN 0.226 nan 8.240 nan 0.000 0.487 440 F N 3.321 123.196 119.950 -0.126 0.000 2.391 440 F HA 0.366 4.899 4.527 0.011 0.000 0.359 440 F C -0.110 175.600 175.800 -0.150 0.000 1.122 440 F CA -0.984 56.953 58.000 -0.106 0.000 1.120 440 F CB 0.643 39.532 39.000 -0.186 0.000 1.142 440 F HN 0.520 nan 8.300 nan 0.000 0.483 441 Y N 3.920 124.298 120.300 0.130 0.000 2.518 441 Y HA 0.430 4.986 4.550 0.011 0.000 0.344 441 Y C 0.264 176.271 175.900 0.179 0.000 0.982 441 Y CA -1.032 57.140 58.100 0.119 0.000 1.234 441 Y CB 0.510 39.004 38.460 0.056 0.000 1.114 441 Y HN 0.374 nan 8.280 nan 0.000 0.515 442 V N -0.375 119.694 119.914 0.257 0.000 3.109 442 V HA 0.797 4.924 4.120 0.011 0.000 0.317 442 V C -0.415 175.790 176.094 0.186 0.000 1.074 442 V CA -0.439 62.014 62.300 0.256 0.000 1.033 442 V CB 2.065 34.013 31.823 0.209 0.000 1.111 442 V HN 0.608 nan 8.190 nan 0.000 0.458 443 D N -0.987 119.511 120.400 0.163 0.000 2.926 443 D HA 0.605 5.251 4.640 0.011 0.000 0.272 443 D C -0.632 175.731 176.300 0.104 0.000 1.172 443 D CA 0.540 54.613 54.000 0.122 0.000 0.731 443 D CB 1.623 42.484 40.800 0.102 0.000 1.282 443 D HN 1.217 nan 8.370 nan 0.000 0.430 444 G N -0.628 108.226 108.800 0.090 0.000 2.684 444 G HA2 0.956 4.923 3.960 0.011 0.000 0.290 444 G HA3 0.956 4.923 3.960 0.011 0.000 0.290 444 G C -1.654 173.284 174.900 0.062 0.000 1.425 444 G CA -0.025 45.120 45.100 0.074 0.000 0.822 444 G HN 0.797 nan 8.290 nan 0.000 0.482 445 A N -1.211 121.638 122.820 0.047 0.000 2.608 445 A HA 1.040 5.367 4.320 0.011 0.000 0.292 445 A C -0.748 176.853 177.584 0.029 0.000 1.066 445 A CA 0.140 52.201 52.037 0.040 0.000 0.676 445 A CB 1.282 20.303 19.000 0.034 0.000 1.277 445 A HN 2.524 nan 8.150 nan 0.000 0.413 446 A N 0.586 123.421 122.820 0.025 0.000 2.594 446 A HA 0.772 5.099 4.320 0.011 0.000 0.295 446 A C -1.057 176.536 177.584 0.014 0.000 1.071 446 A CA -0.537 51.510 52.037 0.017 0.000 0.685 446 A CB 1.336 20.343 19.000 0.012 0.000 1.285 446 A HN 1.057 nan 8.150 nan 0.000 0.405 447 N N 0.347 119.053 118.700 0.010 0.000 2.437 447 N HA 0.335 5.082 4.740 0.011 0.000 0.259 447 N C 1.165 176.678 175.510 0.006 0.000 0.983 447 N CA -0.664 52.391 53.050 0.009 0.000 0.937 447 N CB 0.858 39.349 38.487 0.007 0.000 1.122 447 N HN 0.536 nan 8.380 nan 0.000 0.499 448 R N 2.555 123.058 120.500 0.006 0.000 2.083 448 R HA -0.149 4.197 4.340 0.011 0.000 0.237 448 R C 0.905 177.207 176.300 0.002 0.000 1.137 448 R CA 1.586 57.688 56.100 0.003 0.000 0.951 448 R CB -0.506 29.796 30.300 0.003 0.000 0.851 448 R HN 0.711 nan 8.270 nan 0.000 0.434 449 E N 0.215 120.418 120.200 0.004 0.000 2.012 449 E HA -0.159 4.198 4.350 0.011 0.000 0.197 449 E C 1.930 178.532 176.600 0.003 0.000 1.007 449 E CA 2.084 58.486 56.400 0.003 0.000 0.816 449 E CB -0.372 29.330 29.700 0.004 0.000 0.762 449 E HN 0.497 nan 8.360 nan 0.000 0.451 450 T N -2.214 112.342 114.554 0.004 0.000 3.081 450 T HA 0.159 4.516 4.350 0.011 0.000 0.255 450 T C 0.778 175.481 174.700 0.004 0.000 1.113 450 T CA 0.335 62.437 62.100 0.004 0.000 1.082 450 T CB -0.004 68.867 68.868 0.004 0.000 0.939 450 T HN 0.126 nan 8.240 nan 0.000 0.506 451 K N 0.002 120.405 120.400 0.004 0.000 3.407 451 K HA -0.108 4.219 4.320 0.011 0.000 0.312 451 K C -0.390 176.214 176.600 0.007 0.000 1.302 451 K CA 0.496 56.786 56.287 0.005 0.000 0.931 451 K CB -1.908 30.595 32.500 0.004 0.000 1.257 451 K HN 0.482 nan 8.250 nan 0.000 0.454 452 L N 0.207 121.434 121.223 0.007 0.000 2.343 452 L HA 0.662 5.009 4.340 0.011 0.000 0.275 452 L C 0.855 177.731 176.870 0.010 0.000 1.056 452 L CA -0.230 54.615 54.840 0.008 0.000 0.804 452 L CB 1.663 43.726 42.059 0.006 0.000 1.203 452 L HN 0.211 nan 8.230 nan 0.000 0.440 453 G N 1.617 110.425 108.800 0.012 0.000 2.600 453 G HA2 0.541 4.508 3.960 0.011 0.000 0.293 453 G HA3 0.541 4.508 3.960 0.011 0.000 0.293 453 G C -1.863 173.046 174.900 0.015 0.000 1.408 453 G CA -0.596 44.513 45.100 0.015 0.000 0.782 453 G HN 0.429 nan 8.290 nan 0.000 0.482 454 K N -0.780 119.630 120.400 0.018 0.000 2.469 454 K HA 0.741 5.067 4.320 0.011 0.000 0.254 454 K C -0.994 175.622 176.600 0.027 0.000 0.939 454 K CA -0.750 55.546 56.287 0.015 0.000 0.812 454 K CB 2.775 35.277 32.500 0.004 0.000 1.301 454 K HN 0.789 nan 8.250 nan 0.000 0.433 455 A N 1.157 123.994 122.820 0.029 0.000 2.356 455 A HA 0.877 5.204 4.320 0.011 0.000 0.310 455 A C -0.598 177.001 177.584 0.024 0.000 1.075 455 A CA -0.491 51.575 52.037 0.048 0.000 0.746 455 A CB 1.661 20.706 19.000 0.074 0.000 1.221 455 A HN 0.777 nan 8.150 nan 0.000 0.443 456 G N 0.037 108.858 108.800 0.036 0.000 2.645 456 G HA2 0.720 4.687 3.960 0.011 0.000 0.292 456 G HA3 0.720 4.687 3.960 0.011 0.000 0.292 456 G C -1.161 173.788 174.900 0.081 0.000 1.415 456 G CA -0.026 45.051 45.100 -0.038 0.000 0.785 456 G HN 1.592 nan 8.290 nan 0.000 0.483 457 Y N -3.256 117.107 120.300 0.104 0.000 2.829 457 Y HA 0.866 5.423 4.550 0.011 0.000 0.322 457 Y C -1.191 174.757 175.900 0.079 0.000 1.357 457 Y CA -1.590 56.595 58.100 0.141 0.000 1.081 457 Y CB 1.912 40.533 38.460 0.269 0.000 1.339 457 Y HN 0.744 nan 8.280 nan 0.000 0.469 458 V N 0.905 121.103 119.914 0.473 0.000 2.966 458 V HA 0.528 4.655 4.120 0.011 0.000 0.288 458 V C -0.820 175.338 176.094 0.107 0.000 1.380 458 V CA 0.144 62.580 62.300 0.227 0.000 0.966 458 V CB 2.299 34.185 31.823 0.105 0.000 1.115 458 V HN 1.254 nan 8.190 nan 0.000 0.436 459 T N 0.744 115.264 114.554 -0.057 0.000 2.888 459 T HA 0.410 4.766 4.350 0.011 0.000 0.288 459 T C 0.848 175.510 174.700 -0.064 0.000 1.063 459 T CA -0.012 61.984 62.100 -0.173 0.000 1.010 459 T CB 1.740 70.271 68.868 -0.561 0.000 1.214 459 T HN 0.800 nan 8.240 nan 0.000 0.533 460 N N 0.047 118.728 118.700 -0.032 0.000 2.300 460 N HA -0.017 4.729 4.740 0.011 0.000 0.179 460 N C 1.024 176.511 175.510 -0.039 0.000 1.016 460 N CA -0.048 52.994 53.050 -0.013 0.000 0.876 460 N CB -0.106 38.399 38.487 0.031 0.000 0.979 460 N HN 0.292 nan 8.380 nan 0.000 0.432 461 K N 0.599 120.960 120.400 -0.063 0.000 2.878 461 K HA 0.085 4.412 4.320 0.011 0.000 0.242 461 K C 0.989 177.559 176.600 -0.050 0.000 0.985 461 K CA 0.569 56.825 56.287 -0.051 0.000 1.168 461 K CB -0.559 31.910 32.500 -0.051 0.000 0.993 461 K HN 0.536 nan 8.250 nan 0.000 0.476 462 G N 1.705 110.475 108.800 -0.049 0.000 2.196 462 G HA2 -0.376 3.591 3.960 0.011 0.000 0.268 462 G HA3 -0.376 3.591 3.960 0.011 0.000 0.268 462 G C 0.319 175.206 174.900 -0.023 0.000 0.975 462 G CA 0.628 45.707 45.100 -0.034 0.000 0.648 462 G HN 0.492 nan 8.290 nan 0.000 0.538 463 R N 0.881 121.362 120.500 -0.033 0.000 2.442 463 R HA 0.444 4.791 4.340 0.011 0.000 0.291 463 R C 0.195 176.548 176.300 0.089 0.000 1.069 463 R CA 0.210 56.322 56.100 0.021 0.000 1.022 463 R CB 0.204 30.501 30.300 -0.005 0.000 0.976 463 R HN 0.513 nan 8.270 nan 0.000 0.443 464 Q N 2.826 122.677 119.800 0.085 0.000 2.496 464 Q HA 0.485 4.832 4.340 0.011 0.000 0.286 464 Q C -1.287 174.602 176.000 -0.185 0.000 1.103 464 Q CA -1.105 54.702 55.803 0.007 0.000 0.813 464 Q CB 2.847 31.562 28.738 -0.038 0.000 1.444 464 Q HN 0.535 nan 8.270 nan 0.000 0.443 465 K N -0.100 120.016 120.400 -0.473 0.000 2.610 465 K HA 0.565 4.891 4.320 0.011 0.000 0.278 465 K C -2.149 174.224 176.600 -0.380 0.000 0.964 465 K CA -0.499 55.477 56.287 -0.519 0.000 0.859 465 K CB 2.205 34.163 32.500 -0.904 0.000 1.434 465 K HN 0.377 nan 8.250 nan 0.000 0.410 466 V N 2.840 122.622 119.914 -0.219 0.000 2.716 466 V HA 0.239 4.365 4.120 0.011 0.000 0.284 466 V C -1.251 174.795 176.094 -0.080 0.000 1.129 466 V CA -0.867 61.356 62.300 -0.127 0.000 0.926 466 V CB 1.744 33.515 31.823 -0.088 0.000 1.051 466 V HN 0.528 nan 8.190 nan 0.000 0.458 467 V N 7.604 127.485 119.914 -0.055 0.000 2.398 467 V HA 0.518 4.645 4.120 0.011 0.000 0.286 467 V C -2.043 174.047 176.094 -0.006 0.000 1.026 467 V CA -1.724 60.562 62.300 -0.023 0.000 0.868 467 V CB 2.432 34.252 31.823 -0.004 0.000 0.982 467 V HN 0.686 nan 8.190 nan 0.000 0.443 468 P HA 0.411 nan 4.420 nan 0.000 0.287 468 P C -1.173 176.133 177.300 0.010 0.000 1.281 468 P CA -0.245 62.856 63.100 0.002 0.000 0.781 468 P CB 1.451 33.150 31.700 -0.001 0.000 0.903 469 L N 3.133 124.364 121.223 0.014 0.000 2.362 469 L HA 0.551 4.898 4.340 0.011 0.000 0.271 469 L C 0.701 177.580 176.870 0.016 0.000 1.002 469 L CA -0.556 54.296 54.840 0.019 0.000 0.818 469 L CB 2.482 44.558 42.059 0.028 0.000 1.298 469 L HN 0.408 nan 8.230 nan 0.000 0.420 470 T N -1.182 113.382 114.554 0.016 0.000 2.829 470 T HA 0.412 4.769 4.350 0.011 0.000 0.280 470 T C 0.064 174.772 174.700 0.013 0.000 0.999 470 T CA -0.592 61.516 62.100 0.012 0.000 0.983 470 T CB 1.468 70.342 68.868 0.011 0.000 0.968 470 T HN 0.631 nan 8.240 nan 0.000 0.446 471 N N 0.330 119.037 118.700 0.010 0.000 2.814 471 N HA -0.163 4.584 4.740 0.011 0.000 0.247 471 N C -0.128 175.388 175.510 0.010 0.000 1.089 471 N CA 1.451 54.507 53.050 0.009 0.000 0.682 471 N CB -1.284 37.209 38.487 0.010 0.000 0.970 471 N HN 1.316 nan 8.380 nan 0.000 0.554 472 T N -3.949 110.610 114.554 0.010 0.000 2.618 472 T HA 0.836 5.193 4.350 0.011 0.000 0.286 472 T C -0.170 174.531 174.700 0.002 0.000 1.027 472 T CA 0.115 62.220 62.100 0.009 0.000 1.063 472 T CB 1.877 70.756 68.868 0.017 0.000 1.440 472 T HN 0.549 nan 8.240 nan 0.000 0.505 473 T N -1.193 113.359 114.554 -0.003 0.000 2.916 473 T HA 0.439 4.796 4.350 0.011 0.000 0.305 473 T C 0.723 175.411 174.700 -0.019 0.000 1.119 473 T CA -0.854 61.235 62.100 -0.018 0.000 1.008 473 T CB 1.653 70.497 68.868 -0.040 0.000 1.129 473 T HN 0.602 nan 8.240 nan 0.000 0.480 474 N N 0.550 119.239 118.700 -0.019 0.000 2.182 474 N HA -0.225 4.521 4.740 0.011 0.000 0.192 474 N C 1.424 176.921 175.510 -0.022 0.000 1.007 474 N CA 1.964 55.010 53.050 -0.006 0.000 0.873 474 N CB -0.044 38.443 38.487 -0.000 0.000 0.998 474 N HN 0.667 nan 8.380 nan 0.000 0.436 475 Q N 0.383 120.127 119.800 -0.093 0.000 2.137 475 Q HA 0.074 4.421 4.340 0.011 0.000 0.198 475 Q C 1.971 177.924 176.000 -0.079 0.000 0.960 475 Q CA 0.909 56.593 55.803 -0.198 0.000 0.847 475 Q CB -0.027 28.407 28.738 -0.506 0.000 0.915 475 Q HN 0.243 nan 8.270 nan 0.000 0.448 476 K N 0.174 120.552 120.400 -0.037 0.000 2.026 476 K HA -0.124 4.202 4.320 0.011 0.000 0.208 476 K C 2.312 178.954 176.600 0.071 0.000 1.048 476 K CA 1.758 58.069 56.287 0.039 0.000 0.929 476 K CB -0.365 32.151 32.500 0.027 0.000 0.713 476 K HN 0.435 nan 8.250 nan 0.000 0.439 477 T N -0.331 114.256 114.554 0.055 0.000 2.803 477 T HA -0.177 4.179 4.350 0.011 0.000 0.269 477 T C 1.848 176.606 174.700 0.097 0.000 1.052 477 T CA 0.956 63.097 62.100 0.070 0.000 1.136 477 T CB -0.125 68.775 68.868 0.054 0.000 0.864 477 T HN 0.054 nan 8.240 nan 0.000 0.467 478 Q N 0.711 120.577 119.800 0.109 0.000 2.226 478 Q HA 0.112 4.458 4.340 0.011 0.000 0.204 478 Q C 2.360 178.453 176.000 0.154 0.000 0.975 478 Q CA 1.070 56.958 55.803 0.141 0.000 0.866 478 Q CB -0.328 28.513 28.738 0.172 0.000 0.915 478 Q HN 0.603 nan 8.270 nan 0.000 0.440 479 L N -0.534 120.784 121.223 0.158 0.000 2.298 479 L HA -0.069 4.278 4.340 0.011 0.000 0.209 479 L C 2.379 179.333 176.870 0.142 0.000 1.084 479 L CA 0.290 55.212 54.840 0.138 0.000 0.816 479 L CB -0.173 41.964 42.059 0.129 0.000 0.967 479 L HN 0.105 nan 8.230 nan 0.000 0.460 480 Q N 0.782 120.667 119.800 0.141 0.000 2.030 480 Q HA -0.197 4.150 4.340 0.011 0.000 0.204 480 Q C 2.315 178.429 176.000 0.189 0.000 0.986 480 Q CA 2.334 58.239 55.803 0.170 0.000 0.843 480 Q CB -0.296 28.519 28.738 0.128 0.000 0.904 480 Q HN 0.447 nan 8.270 nan 0.000 0.420 481 A N -0.048 122.867 122.820 0.159 0.000 1.908 481 A HA -0.192 4.135 4.320 0.011 0.000 0.218 481 A C 2.125 179.820 177.584 0.185 0.000 1.181 481 A CA 1.668 53.811 52.037 0.176 0.000 0.627 481 A CB -0.826 18.271 19.000 0.161 0.000 0.818 481 A HN 0.475 nan 8.150 nan 0.000 0.445 482 I N -2.093 118.566 120.570 0.148 0.000 2.286 482 I HA -0.246 3.931 4.170 0.011 0.000 0.248 482 I C 2.419 178.599 176.117 0.105 0.000 1.115 482 I CA 1.405 62.764 61.300 0.099 0.000 1.392 482 I CB -0.330 37.716 38.000 0.076 0.000 1.065 482 I HN 0.508 nan 8.210 nan 0.000 0.418 483 Y N 1.536 121.842 120.300 0.011 0.000 2.224 483 Y HA -0.218 4.339 4.550 0.011 0.000 0.289 483 Y C 2.165 178.069 175.900 0.007 0.000 1.146 483 Y CA 1.426 59.522 58.100 -0.008 0.000 1.182 483 Y CB -0.330 38.134 38.460 0.006 0.000 0.983 483 Y HN 0.044 nan 8.280 nan 0.000 0.524 484 L N -0.740 120.493 121.223 0.017 0.000 1.988 484 L HA -0.205 4.142 4.340 0.011 0.000 0.207 484 L C 2.809 179.663 176.870 -0.026 0.000 1.071 484 L CA 1.247 56.102 54.840 0.025 0.000 0.744 484 L CB -1.323 40.890 42.059 0.257 0.000 0.893 484 L HN 0.224 nan 8.230 nan 0.000 0.433 485 A N 0.393 123.184 122.820 -0.049 0.000 1.940 485 A HA -0.244 4.083 4.320 0.011 0.000 0.221 485 A C 2.265 179.386 177.584 -0.771 0.000 1.190 485 A CA 1.955 53.609 52.037 -0.638 0.000 0.647 485 A CB -0.930 17.791 19.000 -0.464 0.000 0.821 485 A HN 0.409 nan 8.150 nan 0.000 0.457 486 L N -1.551 119.423 121.223 -0.416 0.000 2.056 486 L HA -0.192 4.155 4.340 0.011 0.000 0.207 486 L C 2.755 179.430 176.870 -0.325 0.000 1.078 486 L CA 1.468 56.102 54.840 -0.345 0.000 0.749 486 L CB -0.523 41.432 42.059 -0.172 0.000 0.901 486 L HN 0.485 nan 8.230 nan 0.000 0.433 487 Q N -0.458 119.127 119.800 -0.358 0.000 2.488 487 Q HA -0.147 4.199 4.340 0.011 0.000 0.211 487 Q C 0.335 176.233 176.000 -0.171 0.000 0.967 487 Q CA 0.779 56.396 55.803 -0.310 0.000 0.926 487 Q CB 0.260 28.722 28.738 -0.461 0.000 0.992 487 Q HN 0.452 nan 8.270 nan 0.000 0.506 488 D N -1.141 119.155 120.400 -0.173 0.000 2.503 488 D HA 0.050 4.697 4.640 0.011 0.000 0.218 488 D C -0.126 176.162 176.300 -0.020 0.000 1.183 488 D CA 0.129 54.112 54.000 -0.029 0.000 0.827 488 D CB 0.648 41.542 40.800 0.158 0.000 1.034 488 D HN 0.065 nan 8.370 nan 0.000 0.510 489 S N -1.120 114.460 115.700 -0.199 0.000 2.758 489 S HA 0.760 5.237 4.470 0.011 0.000 0.292 489 S C 0.979 175.548 174.600 -0.052 0.000 1.131 489 S CA -0.641 57.479 58.200 -0.133 0.000 0.997 489 S CB 1.632 64.566 63.200 -0.443 0.000 1.111 489 S HN 0.025 nan 8.310 nan 0.000 0.552 490 G N -0.453 108.347 108.800 0.000 0.000 2.514 490 G HA2 0.372 4.339 3.960 0.011 0.000 0.245 490 G HA3 0.372 4.339 3.960 0.011 0.000 0.245 490 G C 0.423 175.312 174.900 -0.019 0.000 1.488 490 G CA -0.733 44.368 45.100 0.002 0.000 1.063 490 G HN 0.660 nan 8.290 nan 0.000 0.557 491 L N -0.373 120.848 121.223 -0.002 0.000 2.592 491 L HA 0.304 4.651 4.340 0.011 0.000 0.227 491 L C 0.501 177.373 176.870 0.004 0.000 1.127 491 L CA 0.555 55.394 54.840 -0.001 0.000 0.884 491 L CB -0.109 41.955 42.059 0.009 0.000 1.065 491 L HN 0.358 nan 8.230 nan 0.000 0.457 492 E N 0.109 120.314 120.200 0.008 0.000 2.275 492 E HA 0.557 4.914 4.350 0.011 0.000 0.270 492 E C -1.485 175.128 176.600 0.022 0.000 0.882 492 E CA -0.245 56.166 56.400 0.018 0.000 0.758 492 E CB 3.562 33.276 29.700 0.024 0.000 1.195 492 E HN -0.180 nan 8.360 nan 0.000 0.419 493 V N 2.815 122.743 119.914 0.023 0.000 3.048 493 V HA 0.422 4.549 4.120 0.011 0.000 0.303 493 V C -1.913 174.220 176.094 0.065 0.000 1.214 493 V CA -0.640 61.678 62.300 0.029 0.000 0.984 493 V CB 2.442 34.209 31.823 -0.094 0.000 1.054 493 V HN 0.720 nan 8.190 nan 0.000 0.430 494 N N 5.529 124.291 118.700 0.104 0.000 2.362 494 N HA 0.759 5.506 4.740 0.011 0.000 0.298 494 N C -1.018 174.542 175.510 0.083 0.000 1.048 494 N CA -0.626 52.501 53.050 0.129 0.000 0.858 494 N CB 1.873 40.428 38.487 0.113 0.000 1.218 494 N HN 0.612 nan 8.380 nan 0.000 0.488 495 I N 0.952 121.546 120.570 0.041 0.000 2.846 495 I HA 0.594 4.771 4.170 0.011 0.000 0.307 495 I C -0.758 175.318 176.117 -0.069 0.000 1.053 495 I CA -1.200 60.091 61.300 -0.016 0.000 1.050 495 I CB 2.053 40.028 38.000 -0.042 0.000 1.239 495 I HN 0.124 nan 8.210 nan 0.000 0.439 496 V N 2.462 122.310 119.914 -0.109 0.000 2.577 496 V HA 0.317 4.444 4.120 0.011 0.000 0.294 496 V C -0.185 175.892 176.094 -0.028 0.000 1.052 496 V CA -0.435 61.793 62.300 -0.120 0.000 0.891 496 V CB 1.968 33.601 31.823 -0.317 0.000 1.017 496 V HN 0.957 nan 8.190 nan 0.000 0.436 497 T N 0.215 114.777 114.554 0.014 0.000 2.948 497 T HA 0.542 4.898 4.350 0.011 0.000 0.285 497 T C 0.336 175.009 174.700 -0.045 0.000 1.019 497 T CA -0.413 61.719 62.100 0.053 0.000 1.013 497 T CB 1.954 70.902 68.868 0.133 0.000 1.117 497 T HN 0.700 nan 8.240 nan 0.000 0.533 498 D N -1.241 119.147 120.400 -0.020 0.000 2.398 498 D HA 0.106 4.753 4.640 0.011 0.000 0.210 498 D C 0.673 177.159 176.300 0.311 0.000 1.094 498 D CA -0.283 53.638 54.000 -0.133 0.000 0.839 498 D CB -0.026 40.707 40.800 -0.111 0.000 0.963 498 D HN 0.416 nan 8.370 nan 0.000 0.506 499 S N 0.821 116.707 115.700 0.311 0.000 2.416 499 S HA 0.031 4.507 4.470 0.011 0.000 0.302 499 S C 1.283 176.085 174.600 0.336 0.000 1.120 499 S CA -0.559 57.837 58.200 0.328 0.000 1.067 499 S CB 0.517 63.869 63.200 0.254 0.000 1.057 499 S HN 0.059 nan 8.310 nan 0.000 0.518 500 Q N 3.912 123.880 119.800 0.281 0.000 2.077 500 Q HA -0.224 4.122 4.340 0.011 0.000 0.206 500 Q C 1.418 177.448 176.000 0.050 0.000 0.989 500 Q CA 1.962 57.773 55.803 0.012 0.000 0.853 500 Q CB -0.709 27.970 28.738 -0.098 0.000 0.907 500 Q HN 1.006 nan 8.270 nan 0.000 0.418 501 Y N 1.568 121.883 120.300 0.025 0.000 2.030 501 Y HA -0.359 4.197 4.550 0.011 0.000 0.272 501 Y C 2.415 178.341 175.900 0.045 0.000 1.185 501 Y CA 2.285 60.404 58.100 0.033 0.000 1.120 501 Y CB -0.637 37.853 38.460 0.050 0.000 0.955 501 Y HN 0.127 nan 8.280 nan 0.000 0.495 502 A N 0.230 123.105 122.820 0.091 0.000 1.877 502 A HA -0.196 4.131 4.320 0.011 0.000 0.216 502 A C 2.202 179.756 177.584 -0.049 0.000 1.186 502 A CA 1.797 53.834 52.037 -0.000 0.000 0.620 502 A CB -1.324 17.767 19.000 0.151 0.000 0.822 502 A HN 0.583 nan 8.150 nan 0.000 0.443 503 L N 0.281 121.509 121.223 0.009 0.000 1.989 503 L HA -0.102 4.245 4.340 0.011 0.000 0.211 503 L C 2.403 179.230 176.870 -0.071 0.000 1.071 503 L CA 2.514 57.346 54.840 -0.014 0.000 0.749 503 L CB -1.446 40.603 42.059 -0.015 0.000 0.890 503 L HN 0.327 nan 8.230 nan 0.000 0.431 504 G N -0.114 108.615 108.800 -0.118 0.000 2.480 504 G HA2 -0.268 3.699 3.960 0.011 0.000 0.216 504 G HA3 -0.268 3.699 3.960 0.011 0.000 0.216 504 G C 1.663 176.536 174.900 -0.044 0.000 1.200 504 G CA 1.135 46.169 45.100 -0.111 0.000 0.782 504 G HN 0.493 nan 8.290 nan 0.000 0.554 505 I N 1.084 121.579 120.570 -0.124 0.000 2.229 505 I HA -0.241 3.936 4.170 0.011 0.000 0.250 505 I C 2.546 178.635 176.117 -0.046 0.000 1.096 505 I CA 0.996 62.227 61.300 -0.115 0.000 1.358 505 I CB -0.415 37.388 38.000 -0.328 0.000 1.047 505 I HN 0.150 nan 8.210 nan 0.000 0.422 506 I N 0.176 120.730 120.570 -0.027 0.000 2.277 506 I HA -0.176 4.001 4.170 0.011 0.000 0.243 506 I C 2.635 178.832 176.117 0.133 0.000 1.094 506 I CA 1.175 62.505 61.300 0.051 0.000 1.393 506 I CB -1.532 36.483 38.000 0.025 0.000 1.078 506 I HN 0.320 nan 8.210 nan 0.000 0.417 507 Q N 1.364 121.222 119.800 0.096 0.000 2.096 507 Q HA -0.217 4.129 4.340 0.011 0.000 0.208 507 Q C 2.420 178.570 176.000 0.249 0.000 0.993 507 Q CA 2.074 57.959 55.803 0.137 0.000 0.862 507 Q CB -0.728 28.055 28.738 0.076 0.000 0.915 507 Q HN 0.557 nan 8.270 nan 0.000 0.416 508 A N 0.836 123.839 122.820 0.306 0.000 2.009 508 A HA -0.263 4.064 4.320 0.011 0.000 0.222 508 A C 0.866 178.666 177.584 0.360 0.000 1.175 508 A CA 1.857 54.147 52.037 0.421 0.000 0.651 508 A CB -0.396 18.832 19.000 0.380 0.000 0.815 508 A HN 0.585 nan 8.150 nan 0.000 0.459 509 Q N -2.454 117.502 119.800 0.259 0.000 2.493 509 Q HA -0.125 4.222 4.340 0.011 0.000 0.278 509 Q C -2.244 173.812 176.000 0.094 0.000 1.216 509 Q CA 0.497 56.357 55.803 0.096 0.000 0.875 509 Q CB -2.303 26.410 28.738 -0.041 0.000 1.262 509 Q HN 0.710 nan 8.270 nan 0.000 0.468 510 P HA -0.027 nan 4.420 nan 0.000 0.270 510 P C -0.073 177.388 177.300 0.268 0.000 1.223 510 P CA 0.654 63.867 63.100 0.190 0.000 0.785 510 P CB 0.554 32.365 31.700 0.185 0.000 0.923 511 D N -1.047 119.475 120.400 0.203 0.000 2.469 511 D HA 0.188 4.834 4.640 0.011 0.000 0.215 511 D C 0.245 176.591 176.300 0.076 0.000 1.154 511 D CA -0.092 54.035 54.000 0.212 0.000 0.832 511 D CB 0.318 41.282 40.800 0.274 0.000 1.008 511 D HN 0.338 nan 8.370 nan 0.000 0.506 512 K N -0.261 120.192 120.400 0.088 0.000 2.569 512 K HA 0.494 4.820 4.320 0.011 0.000 0.259 512 K C -1.989 174.673 176.600 0.103 0.000 0.932 512 K CA -0.509 55.813 56.287 0.057 0.000 0.833 512 K CB 2.036 34.565 32.500 0.048 0.000 1.340 512 K HN -0.033 nan 8.250 nan 0.000 0.429 513 S N 1.224 116.981 115.700 0.094 0.000 2.651 513 S HA 0.251 4.727 4.470 0.011 0.000 0.279 513 S C -0.014 174.658 174.600 0.119 0.000 1.148 513 S CA -0.375 57.932 58.200 0.178 0.000 0.837 513 S CB 1.548 64.857 63.200 0.182 0.000 1.138 513 S HN 0.761 nan 8.310 nan 0.000 0.478 514 E N 0.257 120.542 120.200 0.143 0.000 2.447 514 E HA 0.224 4.581 4.350 0.011 0.000 0.195 514 E C 0.321 176.965 176.600 0.073 0.000 1.028 514 E CA -0.013 56.434 56.400 0.079 0.000 0.876 514 E CB 0.240 29.971 29.700 0.051 0.000 0.885 514 E HN 0.237 nan 8.360 nan 0.000 0.500 515 S N 0.849 116.610 115.700 0.103 0.000 2.429 515 S HA 0.071 4.547 4.470 0.011 0.000 0.302 515 S C 0.933 175.541 174.600 0.012 0.000 1.115 515 S CA -0.731 57.510 58.200 0.069 0.000 1.095 515 S CB 1.079 64.345 63.200 0.111 0.000 0.987 515 S HN 0.148 nan 8.310 nan 0.000 0.474 516 E N 3.810 124.004 120.200 -0.010 0.000 2.097 516 E HA -0.181 4.176 4.350 0.011 0.000 0.196 516 E C 1.759 178.295 176.600 -0.108 0.000 1.000 516 E CA 0.882 57.252 56.400 -0.050 0.000 0.804 516 E CB -0.442 29.233 29.700 -0.042 0.000 0.740 516 E HN 0.631 nan 8.360 nan 0.000 0.454 517 L N 1.065 122.226 121.223 -0.103 0.000 1.990 517 L HA -0.191 4.155 4.340 0.011 0.000 0.213 517 L C 2.503 179.249 176.870 -0.207 0.000 1.072 517 L CA 1.436 56.170 54.840 -0.177 0.000 0.755 517 L CB -0.625 41.384 42.059 -0.083 0.000 0.889 517 L HN -0.063 nan 8.230 nan 0.000 0.432 518 V N -0.170 119.673 119.914 -0.117 0.000 2.407 518 V HA -0.276 3.851 4.120 0.011 0.000 0.248 518 V C 2.358 178.370 176.094 -0.138 0.000 1.055 518 V CA 1.702 63.919 62.300 -0.137 0.000 1.049 518 V CB -0.965 30.760 31.823 -0.163 0.000 0.662 518 V HN 0.498 nan 8.190 nan 0.000 0.455 519 N N 0.231 118.865 118.700 -0.110 0.000 2.149 519 N HA -0.205 4.542 4.740 0.011 0.000 0.188 519 N C 1.966 177.392 175.510 -0.141 0.000 1.019 519 N CA 1.559 54.550 53.050 -0.099 0.000 0.857 519 N CB -0.257 38.184 38.487 -0.076 0.000 0.997 519 N HN 0.626 nan 8.380 nan 0.000 0.426 520 Q N 0.138 119.797 119.800 -0.234 0.000 2.083 520 Q HA 0.047 4.394 4.340 0.011 0.000 0.198 520 Q C 2.193 178.052 176.000 -0.235 0.000 0.969 520 Q CA 0.713 56.318 55.803 -0.330 0.000 0.838 520 Q CB 0.034 28.316 28.738 -0.759 0.000 0.900 520 Q HN 0.406 nan 8.270 nan 0.000 0.436 521 I N 0.921 121.340 120.570 -0.252 0.000 2.208 521 I HA -0.279 3.898 4.170 0.011 0.000 0.245 521 I C 2.162 178.204 176.117 -0.126 0.000 1.097 521 I CA 0.867 62.116 61.300 -0.085 0.000 1.363 521 I CB -0.456 37.489 38.000 -0.092 0.000 1.051 521 I HN 0.241 nan 8.210 nan 0.000 0.413 522 I N 1.448 121.923 120.570 -0.158 0.000 2.099 522 I HA -0.302 3.874 4.170 0.011 0.000 0.239 522 I C 2.713 178.729 176.117 -0.169 0.000 1.066 522 I CA 2.037 63.216 61.300 -0.202 0.000 1.324 522 I CB -1.555 36.391 38.000 -0.090 0.000 1.037 522 I HN 0.460 nan 8.210 nan 0.000 0.401 523 E N 1.104 121.247 120.200 -0.095 0.000 2.130 523 E HA -0.275 4.082 4.350 0.011 0.000 0.196 523 E C 1.944 178.520 176.600 -0.040 0.000 0.998 523 E CA 1.179 57.544 56.400 -0.059 0.000 0.806 523 E CB -0.437 29.239 29.700 -0.039 0.000 0.738 523 E HN 0.531 nan 8.360 nan 0.000 0.459 524 Q N 0.824 120.615 119.800 -0.016 0.000 2.061 524 Q HA -0.120 4.227 4.340 0.011 0.000 0.204 524 Q C 2.591 178.544 176.000 -0.077 0.000 0.984 524 Q CA 1.402 57.197 55.803 -0.012 0.000 0.846 524 Q CB -0.355 28.414 28.738 0.051 0.000 0.902 524 Q HN 0.443 nan 8.270 nan 0.000 0.421 525 L N 0.320 121.439 121.223 -0.175 0.000 2.131 525 L HA -0.164 4.183 4.340 0.011 0.000 0.210 525 L C 2.435 179.228 176.870 -0.128 0.000 1.092 525 L CA 0.675 55.367 54.840 -0.247 0.000 0.759 525 L CB -0.520 41.185 42.059 -0.591 0.000 0.903 525 L HN 0.171 nan 8.230 nan 0.000 0.435 526 I N 0.361 120.878 120.570 -0.088 0.000 2.118 526 I HA -0.364 3.812 4.170 0.011 0.000 0.241 526 I C 2.756 178.915 176.117 0.070 0.000 1.070 526 I CA 1.771 63.121 61.300 0.083 0.000 1.327 526 I CB -0.587 37.466 38.000 0.088 0.000 1.034 526 I HN 0.355 nan 8.210 nan 0.000 0.405 527 K N 1.714 122.128 120.400 0.024 0.000 2.103 527 K HA -0.164 4.163 4.320 0.011 0.000 0.207 527 K C 0.851 177.464 176.600 0.023 0.000 1.048 527 K CA 1.137 57.438 56.287 0.023 0.000 0.930 527 K CB 0.079 32.581 32.500 0.004 0.000 0.716 527 K HN 0.134 nan 8.250 nan 0.000 0.444 528 K N 1.175 121.581 120.400 0.010 0.000 2.180 528 K HA 0.011 4.338 4.320 0.011 0.000 0.251 528 K C 1.039 177.661 176.600 0.038 0.000 1.014 528 K CA 0.184 56.477 56.287 0.010 0.000 0.913 528 K CB 0.783 33.276 32.500 -0.011 0.000 1.008 528 K HN 0.219 nan 8.250 nan 0.000 0.490 529 E N 1.029 121.249 120.200 0.033 0.000 2.162 529 E HA 0.010 4.366 4.350 0.011 0.000 0.193 529 E C -0.244 176.387 176.600 0.052 0.000 0.953 529 E CA 0.809 57.235 56.400 0.043 0.000 0.849 529 E CB 0.472 30.191 29.700 0.032 0.000 0.810 529 E HN 0.369 nan 8.360 nan 0.000 0.470 530 K N 0.494 120.922 120.400 0.048 0.000 2.523 530 K HA 0.491 4.818 4.320 0.011 0.000 0.257 530 K C -1.429 175.209 176.600 0.063 0.000 0.932 530 K CA -0.474 55.851 56.287 0.064 0.000 0.812 530 K CB 3.324 35.858 32.500 0.057 0.000 1.326 530 K HN -0.214 nan 8.250 nan 0.000 0.433 531 V N 2.392 122.359 119.914 0.089 0.000 2.612 531 V HA 0.262 4.389 4.120 0.011 0.000 0.301 531 V C -1.670 174.507 176.094 0.140 0.000 1.059 531 V CA -0.912 61.435 62.300 0.079 0.000 0.886 531 V CB 1.414 33.257 31.823 0.033 0.000 1.007 531 V HN 0.762 nan 8.190 nan 0.000 0.426 532 Y N 5.399 125.704 120.300 0.009 0.000 2.342 532 Y HA 0.631 5.188 4.550 0.011 0.000 0.338 532 Y C -0.659 175.247 175.900 0.010 0.000 0.965 532 Y CA -0.807 57.303 58.100 0.016 0.000 1.159 532 Y CB 1.204 39.671 38.460 0.011 0.000 1.157 532 Y HN 0.495 nan 8.280 nan 0.000 0.486 533 L N 6.195 127.174 121.223 -0.408 0.000 2.264 533 L HA 0.665 5.011 4.340 0.011 0.000 0.289 533 L C -0.358 176.224 176.870 -0.480 0.000 1.044 533 L CA -0.204 54.455 54.840 -0.301 0.000 0.807 533 L CB 0.564 42.528 42.059 -0.159 0.000 1.192 533 L HN 0.854 nan 8.230 nan 0.000 0.425 534 A N 4.779 127.466 122.820 -0.222 0.000 2.374 534 A HA 0.618 4.945 4.320 0.011 0.000 0.317 534 A C -1.677 175.949 177.584 0.070 0.000 1.094 534 A CA -0.565 51.420 52.037 -0.086 0.000 0.765 534 A CB 1.253 20.298 19.000 0.075 0.000 1.268 534 A HN 0.748 nan 8.150 nan 0.000 0.438 535 W N 1.931 123.200 121.300 -0.051 0.000 2.627 535 W HA 0.617 5.284 4.660 0.012 0.000 0.339 535 W C -0.899 175.631 176.519 0.018 0.000 1.058 535 W CA -0.336 56.999 57.345 -0.016 0.000 1.223 535 W CB 1.920 31.363 29.460 -0.029 0.000 1.389 535 W HN 0.960 nan 8.180 nan 0.000 0.541 536 V N 2.986 122.259 119.914 -1.067 0.000 3.012 536 V HA 0.659 4.786 4.120 0.011 0.000 0.307 536 V C -2.677 172.401 176.094 -1.694 0.000 1.166 536 V CA -2.763 58.910 62.300 -1.044 0.000 0.974 536 V CB 1.747 33.333 31.823 -0.395 0.000 1.040 536 V HN 0.534 nan 8.190 nan 0.000 0.428 537 P HA 0.240 nan 4.420 nan 0.000 0.267 537 P C 0.278 177.394 177.300 -0.307 0.000 1.205 537 P CA 0.658 63.382 63.100 -0.627 0.000 0.765 537 P CB 0.896 32.484 31.700 -0.187 0.000 0.828 538 A N 4.176 126.908 122.820 -0.146 0.000 2.455 538 A HA 0.048 4.375 4.320 0.011 0.000 0.244 538 A C 0.878 178.549 177.584 0.145 0.000 1.099 538 A CA 0.494 52.552 52.037 0.035 0.000 0.786 538 A CB -0.990 18.080 19.000 0.117 0.000 1.051 538 A HN 0.846 nan 8.150 nan 0.000 0.508 539 H N -0.417 118.632 119.070 -0.035 0.000 1.452 539 H HA -0.258 4.305 4.556 0.011 0.000 0.090 539 H C 0.785 176.092 175.328 -0.034 0.000 0.910 539 H CA 0.749 56.783 56.048 -0.024 0.000 1.901 539 H CB -0.753 29.005 29.762 -0.007 0.000 2.257 539 H HN 0.812 nan 8.280 nan 0.000 0.961 540 K N 0.235 120.710 120.400 0.126 0.000 3.456 540 K HA -0.290 4.036 4.320 0.011 0.000 0.313 540 K C 1.131 177.740 176.600 0.015 0.000 1.252 540 K CA 2.014 58.328 56.287 0.046 0.000 0.991 540 K CB -1.608 30.902 32.500 0.017 0.000 1.259 540 K HN 1.250 nan 8.250 nan 0.000 0.420 541 G N 0.505 109.308 108.800 0.005 0.000 2.137 541 G HA2 -0.254 3.712 3.960 0.011 0.000 0.237 541 G HA3 -0.254 3.712 3.960 0.011 0.000 0.237 541 G C 0.102 174.986 174.900 -0.028 0.000 1.002 541 G CA 0.200 45.290 45.100 -0.016 0.000 0.702 541 G HN 0.204 nan 8.290 nan 0.000 0.515 542 I N 1.321 121.874 120.570 -0.029 0.000 2.529 542 I HA 0.354 4.531 4.170 0.011 0.000 0.284 542 I C 2.130 178.215 176.117 -0.053 0.000 1.082 542 I CA 0.693 61.977 61.300 -0.028 0.000 1.406 542 I CB 0.016 38.004 38.000 -0.020 0.000 1.405 542 I HN 0.337 nan 8.210 nan 0.000 0.548 543 G N 5.428 114.189 108.800 -0.065 0.000 3.725 543 G HA2 -0.364 3.603 3.960 0.011 0.000 0.331 543 G HA3 -0.364 3.603 3.960 0.011 0.000 0.331 543 G C 1.248 175.942 174.900 -0.344 0.000 0.871 543 G CA 1.182 46.186 45.100 -0.160 0.000 0.725 543 G HN 0.855 nan 8.290 nan 0.000 1.346 544 G N -0.030 108.269 108.800 -0.835 0.000 2.448 544 G HA2 -0.204 3.763 3.960 0.011 0.000 0.218 544 G HA3 -0.204 3.763 3.960 0.011 0.000 0.218 544 G C 1.615 176.274 174.900 -0.401 0.000 1.135 544 G CA 1.266 45.604 45.100 -1.270 0.000 0.784 544 G HN 0.715 nan 8.290 nan 0.000 0.543 545 N N 0.810 119.468 118.700 -0.069 0.000 2.036 545 N HA -0.178 4.569 4.740 0.011 0.000 0.195 545 N C 2.055 177.556 175.510 -0.016 0.000 1.037 545 N CA 1.670 54.759 53.050 0.065 0.000 0.855 545 N CB -0.289 38.233 38.487 0.059 0.000 1.033 545 N HN 0.502 nan 8.380 nan 0.000 0.423 546 E N 0.253 120.416 120.200 -0.062 0.000 2.058 546 E HA -0.258 4.099 4.350 0.011 0.000 0.194 546 E C 1.926 178.486 176.600 -0.068 0.000 0.997 546 E CA 1.445 57.805 56.400 -0.067 0.000 0.801 546 E CB 0.024 29.681 29.700 -0.072 0.000 0.746 546 E HN 0.416 nan 8.360 nan 0.000 0.450 547 Q N 0.004 119.752 119.800 -0.086 0.000 2.061 547 Q HA -0.160 4.187 4.340 0.011 0.000 0.204 547 Q C 2.310 178.288 176.000 -0.036 0.000 0.984 547 Q CA 2.056 57.817 55.803 -0.070 0.000 0.846 547 Q CB -0.255 28.429 28.738 -0.091 0.000 0.902 547 Q HN 0.284 nan 8.270 nan 0.000 0.421 548 V N 0.323 120.233 119.914 -0.007 0.000 2.358 548 V HA -0.245 3.882 4.120 0.011 0.000 0.246 548 V C 1.812 177.915 176.094 0.015 0.000 1.047 548 V CA 1.784 64.103 62.300 0.032 0.000 1.035 548 V CB -0.834 31.048 31.823 0.099 0.000 0.658 548 V HN 0.277 nan 8.190 nan 0.000 0.452 549 D N 0.759 121.161 120.400 0.003 0.000 2.156 549 D HA -0.260 4.387 4.640 0.011 0.000 0.190 549 D C 2.197 178.474 176.300 -0.038 0.000 0.998 549 D CA 2.128 56.116 54.000 -0.021 0.000 0.842 549 D CB -0.274 40.491 40.800 -0.058 0.000 0.974 549 D HN 0.379 nan 8.370 nan 0.000 0.447 550 K N -0.520 119.850 120.400 -0.051 0.000 2.052 550 K HA -0.189 4.138 4.320 0.011 0.000 0.215 550 K C 2.380 178.959 176.600 -0.036 0.000 1.053 550 K CA 1.420 57.677 56.287 -0.050 0.000 0.934 550 K CB -0.311 32.159 32.500 -0.051 0.000 0.717 550 K HN 0.209 nan 8.250 nan 0.000 0.450 551 L N -0.414 120.792 121.223 -0.028 0.000 2.093 551 L HA -0.139 4.207 4.340 0.011 0.000 0.208 551 L C 2.283 179.141 176.870 -0.021 0.000 1.085 551 L CA 0.738 55.562 54.840 -0.026 0.000 0.755 551 L CB -0.138 41.906 42.059 -0.026 0.000 0.904 551 L HN 0.099 nan 8.230 nan 0.000 0.435 552 V N -1.139 118.767 119.914 -0.012 0.000 3.471 552 V HA 0.003 4.130 4.120 0.011 0.000 0.258 552 V C 1.546 177.640 176.094 -0.001 0.000 1.192 552 V CA 0.993 63.292 62.300 -0.002 0.000 1.116 552 V CB 0.466 32.298 31.823 0.016 0.000 0.792 552 V HN 0.504 nan 8.190 nan 0.000 0.459 553 S N 0.110 115.804 115.700 -0.010 0.000 2.506 553 S HA 0.415 4.892 4.470 0.011 0.000 0.245 553 S C 1.031 175.622 174.600 -0.015 0.000 1.088 553 S CA 0.304 58.498 58.200 -0.010 0.000 1.099 553 S CB 0.789 63.977 63.200 -0.020 0.000 0.805 553 S HN 0.439 nan 8.310 nan 0.000 0.461 554 A N 0.854 123.665 122.820 -0.014 0.000 2.291 554 A HA 0.537 4.863 4.320 0.011 0.000 0.220 554 A C 1.362 178.941 177.584 -0.008 0.000 1.262 554 A CA 0.122 52.151 52.037 -0.014 0.000 0.867 554 A CB -0.725 18.266 19.000 -0.015 0.000 0.888 554 A HN 0.710 nan 8.150 nan 0.000 0.487 555 G N -0.028 108.769 108.800 -0.004 0.000 4.291 555 G HA2 0.494 4.461 3.960 0.011 0.000 0.304 555 G HA3 0.494 4.461 3.960 0.011 0.000 0.304 555 G C 0.272 175.173 174.900 0.002 0.000 1.264 555 G CA -0.362 44.738 45.100 -0.000 0.000 1.039 555 G HN 0.376 nan 8.290 nan 0.000 0.578 556 I N 0.000 120.569 120.570 -0.002 0.000 2.984 556 I HA 0.000 4.177 4.170 0.011 0.000 0.288 556 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 556 I CB 0.000 38.002 38.000 0.003 0.000 1.214 556 I HN 0.000 nan 8.210 nan 0.000 0.494