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 3d4o_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXLTGKHVVI IGGDARQLEI IRKLSTFDAK ISLVGFDQLD DGFIGVTKXR DATA SEQUENCE IDEVDWNTVD AILLPISGTN EAGKVDTIFS NESIVLTEEX IEKTPNHCVV DATA SEQUENCE YSGISNTYLN QCXKKTNRTL VKLXERDDIA IYNSIPTAEG TIXXAIQHTD DATA SEQUENCE FTIHGANVAV LGLGRVGXSV ARKFAALGAK VKVGARESDL LARIAEXGXE DATA SEQUENCE PFHISKAAQE LRDVDVCINT IPALVVTANV LAEXPSHTFV IDLASKPGGT DATA SEQUENCE DFRYAEKRGI KALLVPGLPG IVAPKTAGRI LADVLVKLLA E 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.907 174.900 0.011 0.000 0.946 0 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 3 T N 0.716 115.304 114.554 0.057 0.000 2.902 3 T HA 0.357 4.708 4.350 0.001 0.000 0.301 3 T C 1.265 175.986 174.700 0.034 0.000 1.012 3 T CA 1.454 63.576 62.100 0.036 0.000 1.151 3 T CB 1.149 70.028 68.868 0.019 0.000 0.946 3 T HN 0.621 nan 8.240 nan 0.000 0.542 4 G N 2.899 111.719 108.800 0.033 0.000 2.176 4 G HA2 -0.228 3.733 3.960 0.001 0.000 0.253 4 G HA3 -0.228 3.733 3.960 0.001 0.000 0.253 4 G C 0.099 175.036 174.900 0.061 0.000 0.979 4 G CA -0.090 45.031 45.100 0.035 0.000 0.641 4 G HN 0.646 nan 8.290 nan 0.000 0.530 5 K N 0.313 120.756 120.400 0.072 0.000 2.130 5 K HA 0.506 4.827 4.320 0.001 0.000 0.268 5 K C -0.747 175.945 176.600 0.152 0.000 0.983 5 K CA -0.780 55.569 56.287 0.103 0.000 0.893 5 K CB 1.254 33.801 32.500 0.079 0.000 1.066 5 K HN 0.290 nan 8.250 nan 0.000 0.450 6 H N 1.915 121.012 119.070 0.046 0.000 2.646 6 H HA 0.360 4.916 4.556 0.001 0.000 0.328 6 H C -1.396 173.952 175.328 0.033 0.000 0.998 6 H CA -0.943 55.121 56.048 0.027 0.000 1.225 6 H CB 0.759 30.534 29.762 0.022 0.000 1.457 6 H HN 0.329 nan 8.280 nan 0.000 0.505 7 V N 3.651 123.587 119.914 0.036 0.000 2.680 7 V HA 0.680 4.800 4.120 0.001 0.000 0.309 7 V C -1.135 174.880 176.094 -0.131 0.000 1.052 7 V CA -0.874 61.364 62.300 -0.103 0.000 0.908 7 V CB 1.558 33.367 31.823 -0.024 0.000 1.001 7 V HN 0.538 nan 8.190 nan 0.000 0.431 8 V N 6.467 126.293 119.914 -0.146 0.000 2.398 8 V HA 0.594 4.715 4.120 0.001 0.000 0.286 8 V C -0.292 175.806 176.094 0.007 0.000 1.026 8 V CA -0.510 61.743 62.300 -0.078 0.000 0.868 8 V CB 1.213 32.962 31.823 -0.124 0.000 0.982 8 V HN 0.857 nan 8.190 nan 0.000 0.443 9 I N 8.064 128.640 120.570 0.011 0.000 2.355 9 I HA 0.463 4.634 4.170 0.001 0.000 0.288 9 I C -0.534 175.675 176.117 0.153 0.000 0.999 9 I CA -0.340 60.986 61.300 0.044 0.000 1.163 9 I CB 1.489 39.446 38.000 -0.072 0.000 1.316 9 I HN 0.442 nan 8.210 nan 0.000 0.454 10 I N 5.942 126.632 120.570 0.200 0.000 2.382 10 I HA 0.493 4.664 4.170 0.001 0.000 0.285 10 I C 0.829 177.085 176.117 0.233 0.000 1.007 10 I CA -0.354 61.084 61.300 0.229 0.000 1.142 10 I CB 1.356 39.470 38.000 0.189 0.000 1.289 10 I HN 0.818 nan 8.210 nan 0.000 0.453 11 G N 4.307 113.251 108.800 0.240 0.000 2.740 11 G HA2 0.184 4.145 3.960 0.001 0.000 0.250 11 G HA3 0.184 4.145 3.960 0.001 0.000 0.250 11 G C 0.081 175.079 174.900 0.163 0.000 1.358 11 G CA -0.172 44.953 45.100 0.042 0.000 0.897 11 G HN 1.480 nan 8.290 nan 0.000 0.567 12 G N -1.479 107.358 108.800 0.063 0.000 2.250 12 G HA2 0.603 4.564 3.960 0.001 0.000 0.252 12 G HA3 0.603 4.564 3.960 0.001 0.000 0.252 12 G C -0.525 174.459 174.900 0.140 0.000 1.325 12 G CA 0.727 45.915 45.100 0.148 0.000 1.091 12 G HN 2.392 nan 8.290 nan 0.000 0.476 13 D N -1.832 118.699 120.400 0.219 0.000 2.961 13 D HA 0.736 5.377 4.640 0.001 0.000 0.257 13 D C 1.645 178.184 176.300 0.398 0.000 1.211 13 D CA 0.856 54.971 54.000 0.192 0.000 1.066 13 D CB 0.399 41.229 40.800 0.050 0.000 1.291 13 D HN 1.350 nan 8.370 nan 0.000 0.629 14 A N -0.652 122.325 122.820 0.263 0.000 2.015 14 A HA -0.088 4.232 4.320 0.001 0.000 0.219 14 A C 2.084 179.794 177.584 0.211 0.000 1.163 14 A CA 1.187 53.414 52.037 0.316 0.000 0.646 14 A CB -0.773 18.346 19.000 0.198 0.000 0.806 14 A HN 0.445 nan 8.150 nan 0.000 0.448 15 R N -0.934 119.658 120.500 0.154 0.000 2.103 15 R HA -0.203 4.138 4.340 0.001 0.000 0.242 15 R C 2.240 178.589 176.300 0.083 0.000 1.142 15 R CA 1.797 57.955 56.100 0.097 0.000 0.960 15 R CB -0.268 30.079 30.300 0.078 0.000 0.858 15 R HN 0.494 nan 8.270 nan 0.000 0.439 16 Q N 0.423 120.308 119.800 0.142 0.000 2.226 16 Q HA -0.064 4.277 4.340 0.001 0.000 0.204 16 Q C 1.936 177.908 176.000 -0.047 0.000 0.975 16 Q CA 1.034 56.891 55.803 0.091 0.000 0.866 16 Q CB -0.088 28.802 28.738 0.253 0.000 0.915 16 Q HN 0.365 nan 8.270 nan 0.000 0.440 17 L N 0.190 121.413 121.223 0.001 0.000 2.131 17 L HA -0.184 4.157 4.340 0.001 0.000 0.210 17 L C 1.942 178.729 176.870 -0.138 0.000 1.092 17 L CA 0.901 55.677 54.840 -0.106 0.000 0.759 17 L CB -0.330 41.748 42.059 0.032 0.000 0.903 17 L HN 0.203 nan 8.230 nan 0.000 0.435 18 E N 0.210 120.368 120.200 -0.069 0.000 2.107 18 E HA -0.092 4.259 4.350 0.001 0.000 0.191 18 E C 2.282 178.805 176.600 -0.129 0.000 0.982 18 E CA 1.002 57.358 56.400 -0.073 0.000 0.809 18 E CB -0.021 29.657 29.700 -0.037 0.000 0.756 18 E HN 0.534 nan 8.360 nan 0.000 0.459 19 I N 0.755 121.240 120.570 -0.142 0.000 2.233 19 I HA -0.208 3.963 4.170 0.001 0.000 0.243 19 I C 2.399 178.367 176.117 -0.249 0.000 1.093 19 I CA 0.805 62.000 61.300 -0.175 0.000 1.380 19 I CB -0.260 37.656 38.000 -0.140 0.000 1.067 19 I HN 0.002 nan 8.210 nan 0.000 0.413 20 I N 0.931 121.294 120.570 -0.346 0.000 2.208 20 I HA -0.335 3.836 4.170 0.001 0.000 0.245 20 I C 3.292 179.089 176.117 -0.533 0.000 1.097 20 I CA 1.687 62.672 61.300 -0.525 0.000 1.363 20 I CB -0.660 36.836 38.000 -0.840 0.000 1.051 20 I HN 0.224 nan 8.210 nan 0.000 0.413 21 R N 1.147 121.373 120.500 -0.457 0.000 2.066 21 R HA -0.177 4.164 4.340 0.001 0.000 0.232 21 R C 2.150 178.391 176.300 -0.098 0.000 1.131 21 R CA 1.953 57.903 56.100 -0.251 0.000 0.955 21 R CB -1.137 29.112 30.300 -0.086 0.000 0.851 21 R HN 0.372 nan 8.270 nan 0.000 0.432 22 K N -0.415 119.918 120.400 -0.111 0.000 2.025 22 K HA -0.021 4.300 4.320 0.001 0.000 0.207 22 K C 2.091 178.654 176.600 -0.063 0.000 1.049 22 K CA 1.247 57.493 56.287 -0.069 0.000 0.933 22 K CB -0.176 32.218 32.500 -0.177 0.000 0.714 22 K HN 0.218 nan 8.250 nan 0.000 0.438 23 L N 0.992 122.126 121.223 -0.149 0.000 2.079 23 L HA -0.152 4.189 4.340 0.001 0.000 0.210 23 L C 2.464 179.336 176.870 0.005 0.000 1.081 23 L CA 1.570 56.345 54.840 -0.109 0.000 0.752 23 L CB -1.139 40.832 42.059 -0.147 0.000 0.896 23 L HN 0.212 nan 8.230 nan 0.000 0.433 24 S N -0.966 114.719 115.700 -0.025 0.000 2.356 24 S HA -0.209 4.262 4.470 0.001 0.000 0.223 24 S C 2.120 176.775 174.600 0.093 0.000 1.032 24 S CA 1.977 60.192 58.200 0.025 0.000 1.005 24 S CB -0.308 62.908 63.200 0.026 0.000 0.867 24 S HN 0.692 nan 8.310 nan 0.000 0.449 25 T N -1.541 113.099 114.554 0.144 0.000 2.962 25 T HA 0.014 4.365 4.350 0.001 0.000 0.270 25 T C 1.118 175.901 174.700 0.138 0.000 1.088 25 T CA 0.809 62.997 62.100 0.146 0.000 1.127 25 T CB -0.592 68.378 68.868 0.170 0.000 0.883 25 T HN 0.351 nan 8.240 nan 0.000 0.493 26 F N 1.689 121.622 119.950 -0.027 0.000 2.692 26 F HA 0.326 4.854 4.527 0.002 0.000 0.303 26 F C 0.895 176.683 175.800 -0.020 0.000 1.114 26 F CA -1.013 56.972 58.000 -0.025 0.000 1.361 26 F CB -0.642 38.339 39.000 -0.033 0.000 1.063 26 F HN 0.160 nan 8.300 nan 0.000 0.550 27 D N 0.027 120.494 120.400 0.113 0.000 2.907 27 D HA -0.181 4.460 4.640 0.001 0.000 0.226 27 D C 0.147 176.482 176.300 0.058 0.000 1.141 27 D CA 0.611 54.645 54.000 0.057 0.000 0.779 27 D CB -0.943 39.871 40.800 0.024 0.000 1.095 27 D HN 0.277 nan 8.370 nan 0.000 0.430 28 A N 0.548 123.408 122.820 0.066 0.000 2.322 28 A HA 0.491 4.812 4.320 0.001 0.000 0.269 28 A C 0.458 178.065 177.584 0.037 0.000 1.094 28 A CA -0.285 51.782 52.037 0.050 0.000 0.807 28 A CB 0.779 19.800 19.000 0.034 0.000 1.047 28 A HN 0.258 nan 8.150 nan 0.000 0.487 29 K N 1.763 122.194 120.400 0.052 0.000 2.258 29 K HA 0.532 4.853 4.320 0.001 0.000 0.284 29 K C -1.386 175.284 176.600 0.116 0.000 1.051 29 K CA -0.061 56.245 56.287 0.030 0.000 0.923 29 K CB 0.227 32.696 32.500 -0.051 0.000 1.046 29 K HN 0.593 nan 8.250 nan 0.000 0.474 30 I N 3.253 123.854 120.570 0.053 0.000 2.439 30 I HA 0.120 4.291 4.170 0.001 0.000 0.283 30 I C -0.611 175.530 176.117 0.039 0.000 1.023 30 I CA -0.622 60.708 61.300 0.050 0.000 1.100 30 I CB 2.075 40.046 38.000 -0.048 0.000 1.238 30 I HN 0.475 nan 8.210 nan 0.000 0.445 31 S N 6.560 122.327 115.700 0.112 0.000 2.465 31 S HA 0.460 4.931 4.470 0.001 0.000 0.279 31 S C -0.462 174.138 174.600 0.000 0.000 1.201 31 S CA -0.360 57.875 58.200 0.057 0.000 1.053 31 S CB 0.896 64.156 63.200 0.099 0.000 0.953 31 S HN 0.353 nan 8.310 nan 0.000 0.488 32 L N 6.153 127.371 121.223 -0.008 0.000 2.295 32 L HA 0.539 4.880 4.340 0.001 0.000 0.281 32 L C -1.016 175.932 176.870 0.129 0.000 1.018 32 L CA -0.311 54.526 54.840 -0.005 0.000 0.841 32 L CB 1.062 43.043 42.059 -0.130 0.000 1.218 32 L HN 0.403 nan 8.230 nan 0.000 0.424 33 V N 4.583 124.623 119.914 0.211 0.000 2.398 33 V HA 0.723 4.843 4.120 0.001 0.000 0.286 33 V C 0.939 177.218 176.094 0.308 0.000 1.026 33 V CA 0.179 62.610 62.300 0.219 0.000 0.868 33 V CB 0.958 32.867 31.823 0.143 0.000 0.982 33 V HN 0.919 nan 8.190 nan 0.000 0.443 34 G N 3.911 112.827 108.800 0.194 0.000 2.144 34 G HA2 -0.236 3.725 3.960 0.001 0.000 0.218 34 G HA3 -0.236 3.725 3.960 0.001 0.000 0.218 34 G C -0.105 174.705 174.900 -0.149 0.000 0.988 34 G CA -0.078 45.025 45.100 0.005 0.000 0.659 34 G HN 0.624 nan 8.290 nan 0.000 0.522 35 F N 1.473 121.473 119.950 0.084 0.000 2.855 35 F HA 0.275 4.803 4.527 0.002 0.000 0.317 35 F C 1.548 177.389 175.800 0.069 0.000 1.169 35 F CA -0.208 57.831 58.000 0.067 0.000 1.299 35 F CB 0.390 39.341 39.000 -0.081 0.000 0.962 35 F HN 0.188 nan 8.300 nan 0.000 0.506 36 D N -0.835 119.678 120.400 0.189 0.000 2.218 36 D HA -0.218 4.423 4.640 0.001 0.000 0.204 36 D C 1.528 177.908 176.300 0.134 0.000 0.976 36 D CA 1.259 55.340 54.000 0.135 0.000 0.853 36 D CB -0.228 40.627 40.800 0.092 0.000 0.939 36 D HN 0.387 nan 8.370 nan 0.000 0.481 37 Q N -0.702 119.200 119.800 0.171 0.000 2.432 37 Q HA 0.094 4.435 4.340 0.001 0.000 0.205 37 Q C 0.102 176.228 176.000 0.210 0.000 0.945 37 Q CA -0.249 55.658 55.803 0.174 0.000 0.924 37 Q CB 0.175 29.021 28.738 0.180 0.000 1.016 37 Q HN 0.291 nan 8.270 nan 0.000 0.503 38 L N 2.117 123.477 121.223 0.228 0.000 2.485 38 L HA -0.024 4.316 4.340 0.001 0.000 0.279 38 L C 0.661 177.589 176.870 0.096 0.000 1.124 38 L CA 0.519 55.456 54.840 0.161 0.000 0.888 38 L CB 0.520 42.631 42.059 0.088 0.000 1.217 38 L HN -0.044 nan 8.230 nan 0.000 0.464 39 D N 1.765 122.211 120.400 0.076 0.000 2.178 39 D HA -0.124 4.517 4.640 0.001 0.000 0.202 39 D C 0.104 176.382 176.300 -0.036 0.000 0.974 39 D CA 0.759 54.774 54.000 0.026 0.000 0.841 39 D CB 0.224 41.039 40.800 0.026 0.000 0.953 39 D HN 0.608 nan 8.370 nan 0.000 0.478 40 D N -0.392 119.966 120.400 -0.071 0.000 2.382 40 D HA 0.348 4.989 4.640 0.001 0.000 0.240 40 D C 0.511 176.602 176.300 -0.348 0.000 1.146 40 D CA 0.414 54.260 54.000 -0.257 0.000 0.897 40 D CB 1.175 41.753 40.800 -0.371 0.000 1.197 40 D HN 0.102 nan 8.370 nan 0.000 0.432 41 G N 0.008 108.475 108.800 -0.555 0.000 2.453 41 G HA2 0.640 4.601 3.960 0.001 0.000 0.323 41 G HA3 0.640 4.601 3.960 0.001 0.000 0.323 41 G C -1.364 173.038 174.900 -0.830 0.000 1.198 41 G CA -0.568 44.261 45.100 -0.452 0.000 0.959 41 G HN 0.292 nan 8.290 nan 0.000 0.482 42 F N 0.255 120.168 119.950 -0.061 0.000 2.608 42 F HA 0.382 4.910 4.527 0.001 0.000 0.309 42 F C 0.106 175.877 175.800 -0.049 0.000 1.103 42 F CA -1.216 56.749 58.000 -0.058 0.000 0.954 42 F CB 1.691 40.643 39.000 -0.080 0.000 1.267 42 F HN 0.159 nan 8.300 nan 0.000 0.444 43 I N 2.345 122.999 120.570 0.139 0.000 2.775 43 I HA 0.116 4.287 4.170 0.001 0.000 0.290 43 I C 1.389 177.548 176.117 0.069 0.000 1.203 43 I CA 1.299 62.641 61.300 0.070 0.000 1.433 43 I CB -0.342 37.688 38.000 0.050 0.000 1.354 43 I HN 0.954 nan 8.210 nan 0.000 0.579 44 G N 4.990 113.810 108.800 0.033 0.000 2.205 44 G HA2 -0.221 3.740 3.960 0.001 0.000 0.261 44 G HA3 -0.221 3.740 3.960 0.001 0.000 0.261 44 G C 0.227 175.131 174.900 0.006 0.000 0.980 44 G CA 0.139 45.246 45.100 0.013 0.000 0.632 44 G HN 0.481 nan 8.290 nan 0.000 0.533 45 V N 1.764 121.698 119.914 0.033 0.000 2.432 45 V HA 0.622 4.743 4.120 0.001 0.000 0.275 45 V C 0.346 176.450 176.094 0.016 0.000 1.043 45 V CA 0.351 62.664 62.300 0.022 0.000 0.925 45 V CB 1.586 33.454 31.823 0.075 0.000 0.985 45 V HN 0.290 nan 8.190 nan 0.000 0.466 46 T N 5.725 120.276 114.554 -0.005 0.000 2.815 46 T HA 0.407 4.757 4.350 0.001 0.000 0.289 46 T C -0.080 174.621 174.700 0.002 0.000 1.000 46 T CA -0.755 61.342 62.100 -0.006 0.000 0.958 46 T CB 1.173 70.025 68.868 -0.026 0.000 0.944 46 T HN 0.564 nan 8.240 nan 0.000 0.442 50 I N 1.476 122.101 120.570 0.092 0.000 2.423 50 I HA -0.270 3.901 4.170 0.001 0.000 0.254 50 I C 1.297 177.525 176.117 0.185 0.000 1.151 50 I CA 2.413 63.804 61.300 0.152 0.000 1.421 50 I CB 0.012 38.142 38.000 0.215 0.000 1.079 50 I HN 0.711 nan 8.210 nan 0.000 0.431 51 D N -0.892 119.592 120.400 0.139 0.000 2.363 51 D HA -0.156 4.485 4.640 0.001 0.000 0.226 51 D C 1.427 177.779 176.300 0.087 0.000 1.020 51 D CA 0.566 54.653 54.000 0.145 0.000 0.892 51 D CB -0.098 40.765 40.800 0.106 0.000 0.900 51 D HN 0.429 nan 8.370 nan 0.000 0.531 52 E N 0.075 120.289 120.200 0.023 0.000 2.498 52 E HA 0.115 4.466 4.350 0.001 0.000 0.203 52 E C -0.069 176.457 176.600 -0.123 0.000 1.013 52 E CA -0.222 56.163 56.400 -0.026 0.000 0.927 52 E CB 1.136 30.825 29.700 -0.018 0.000 1.012 52 E HN 0.141 nan 8.360 nan 0.000 0.482 53 V N 2.494 122.252 119.914 -0.261 0.000 2.655 53 V HA -0.055 4.066 4.120 0.001 0.000 0.300 53 V C 0.281 175.996 176.094 -0.631 0.000 1.044 53 V CA 0.236 62.170 62.300 -0.610 0.000 1.095 53 V CB 0.755 31.822 31.823 -1.261 0.000 0.952 53 V HN 0.099 nan 8.190 nan 0.000 0.485 54 D N 3.532 123.690 120.400 -0.403 0.000 2.564 54 D HA 0.169 4.810 4.640 0.001 0.000 0.226 54 D C 0.670 176.902 176.300 -0.114 0.000 1.149 54 D CA -0.322 53.579 54.000 -0.166 0.000 0.994 54 D CB 0.053 40.830 40.800 -0.039 0.000 1.029 54 D HN 0.527 nan 8.370 nan 0.000 0.517 55 W N 1.557 122.889 121.300 0.053 0.000 2.342 55 W HA -0.198 4.463 4.660 0.002 0.000 0.297 55 W C 1.929 178.453 176.519 0.008 0.000 1.213 55 W CA 0.894 58.249 57.345 0.017 0.000 1.251 55 W CB -0.422 29.040 29.460 0.003 0.000 1.136 55 W HN 0.409 nan 8.180 nan 0.000 0.526 56 N N 0.190 119.021 118.700 0.219 0.000 2.515 56 N HA -0.056 4.685 4.740 0.001 0.000 0.191 56 N C 0.723 176.301 175.510 0.114 0.000 1.182 56 N CA 1.490 54.622 53.050 0.136 0.000 0.879 56 N CB -1.102 37.449 38.487 0.107 0.000 0.984 56 N HN 0.213 nan 8.380 nan 0.000 0.453 57 T N -4.828 109.811 114.554 0.141 0.000 3.058 57 T HA 0.270 4.621 4.350 0.001 0.000 0.278 57 T C 0.030 174.873 174.700 0.238 0.000 0.974 57 T CA -0.441 61.773 62.100 0.190 0.000 0.893 57 T CB -0.311 68.674 68.868 0.195 0.000 1.138 57 T HN -0.105 nan 8.240 nan 0.000 0.529 58 V N 3.030 122.985 119.914 0.069 0.000 2.408 58 V HA 0.256 4.377 4.120 0.001 0.000 0.267 58 V C 0.442 176.511 176.094 -0.042 0.000 1.047 58 V CA -0.142 62.056 62.300 -0.171 0.000 0.937 58 V CB 0.890 32.599 31.823 -0.189 0.000 0.999 58 V HN 0.393 nan 8.190 nan 0.000 0.472 59 D N 3.184 123.597 120.400 0.021 0.000 2.333 59 D HA 0.398 5.039 4.640 0.001 0.000 0.208 59 D C 0.556 176.922 176.300 0.109 0.000 0.984 59 D CA 0.979 55.070 54.000 0.153 0.000 0.873 59 D CB 0.395 41.335 40.800 0.235 0.000 0.935 59 D HN 0.712 nan 8.370 nan 0.000 0.521 60 A N 0.261 123.111 122.820 0.049 0.000 2.582 60 A HA 0.539 4.859 4.320 0.001 0.000 0.297 60 A C -1.664 175.971 177.584 0.086 0.000 1.059 60 A CA -0.666 51.439 52.037 0.113 0.000 0.705 60 A CB 0.914 20.045 19.000 0.219 0.000 1.279 60 A HN 0.047 nan 8.150 nan 0.000 0.404 61 I N 2.208 122.863 120.570 0.142 0.000 2.362 61 I HA 0.357 4.528 4.170 0.001 0.000 0.289 61 I C -1.214 175.015 176.117 0.185 0.000 0.994 61 I CA -0.728 60.661 61.300 0.149 0.000 1.158 61 I CB 1.561 39.659 38.000 0.163 0.000 1.315 61 I HN 0.402 nan 8.210 nan 0.000 0.451 62 L N 7.665 128.977 121.223 0.148 0.000 2.276 62 L HA 0.494 4.834 4.340 0.001 0.000 0.286 62 L C -0.094 176.858 176.870 0.135 0.000 1.024 62 L CA -0.052 54.874 54.840 0.144 0.000 0.826 62 L CB 1.013 43.108 42.059 0.061 0.000 1.211 62 L HN 0.414 nan 8.230 nan 0.000 0.422 63 L N 4.450 125.758 121.223 0.141 0.000 2.387 63 L HA 0.616 4.957 4.340 0.001 0.000 0.266 63 L C -1.905 175.034 176.870 0.115 0.000 1.059 63 L CA -1.967 52.948 54.840 0.126 0.000 0.801 63 L CB 1.113 43.239 42.059 0.111 0.000 1.223 63 L HN 0.356 nan 8.230 nan 0.000 0.456 64 P HA 0.036 nan 4.420 nan 0.000 0.272 64 P C 0.908 178.256 177.300 0.080 0.000 1.254 64 P CA -0.415 62.742 63.100 0.095 0.000 0.795 64 P CB 0.595 32.343 31.700 0.079 0.000 1.022 65 I N 0.178 120.790 120.570 0.070 0.000 2.264 65 I HA -0.194 3.977 4.170 0.001 0.000 0.248 65 I C 1.908 178.057 176.117 0.053 0.000 1.111 65 I CA 2.147 63.484 61.300 0.061 0.000 1.382 65 I CB -1.717 36.316 38.000 0.055 0.000 1.060 65 I HN 0.346 nan 8.210 nan 0.000 0.418 66 S N -0.248 115.480 115.700 0.047 0.000 2.555 66 S HA 0.156 4.627 4.470 0.001 0.000 0.230 66 S C 1.517 176.141 174.600 0.039 0.000 0.978 66 S CA 0.473 58.695 58.200 0.036 0.000 0.934 66 S CB -0.335 62.879 63.200 0.023 0.000 0.766 66 S HN 0.615 nan 8.310 nan 0.000 0.533 67 G N 1.430 110.261 108.800 0.052 0.000 2.536 67 G HA2 -0.275 3.686 3.960 0.001 0.000 0.280 67 G HA3 -0.275 3.686 3.960 0.001 0.000 0.280 67 G C 0.121 175.052 174.900 0.051 0.000 1.152 67 G CA 0.819 45.954 45.100 0.060 0.000 0.970 67 G HN 1.471 nan 8.290 nan 0.000 0.549 68 T N -0.702 113.881 114.554 0.049 0.000 2.910 68 T HA 0.657 5.008 4.350 0.001 0.000 0.287 68 T C 0.285 174.970 174.700 -0.024 0.000 1.050 68 T CA 0.345 62.452 62.100 0.011 0.000 1.011 68 T CB 1.953 70.831 68.868 0.017 0.000 1.195 68 T HN 1.574 nan 8.240 nan 0.000 0.540 69 N N 0.001 118.645 118.700 -0.093 0.000 2.495 69 N HA 0.239 4.980 4.740 0.001 0.000 0.294 69 N C 0.652 176.050 175.510 -0.186 0.000 1.276 69 N CA -0.722 52.267 53.050 -0.102 0.000 0.973 69 N CB -0.079 38.350 38.487 -0.097 0.000 1.143 69 N HN 0.622 nan 8.380 nan 0.000 0.589 70 E N -1.091 119.025 120.200 -0.141 0.000 2.472 70 E HA -0.017 4.334 4.350 0.001 0.000 0.200 70 E C 0.586 176.968 176.600 -0.364 0.000 1.046 70 E CA 0.722 57.047 56.400 -0.125 0.000 0.871 70 E CB -0.336 29.352 29.700 -0.020 0.000 0.806 70 E HN 0.676 nan 8.360 nan 0.000 0.533 71 A N -0.494 122.039 122.820 -0.477 0.000 2.390 71 A HA 0.443 4.764 4.320 0.001 0.000 0.232 71 A C 1.518 178.617 177.584 -0.808 0.000 1.233 71 A CA 0.624 52.354 52.037 -0.511 0.000 0.907 71 A CB 0.278 19.141 19.000 -0.229 0.000 0.967 71 A HN 0.191 nan 8.150 nan 0.000 0.512 72 G N -0.308 107.814 108.800 -1.130 0.000 2.141 72 G HA2 -0.242 3.719 3.960 0.001 0.000 0.242 72 G HA3 -0.242 3.719 3.960 0.001 0.000 0.242 72 G C 0.242 174.999 174.900 -0.237 0.000 0.982 72 G CA 0.374 45.021 45.100 -0.756 0.000 0.662 72 G HN 0.522 nan 8.290 nan 0.000 0.527 73 K N 0.908 121.178 120.400 -0.217 0.000 2.322 73 K HA 0.481 4.802 4.320 0.001 0.000 0.283 73 K C 0.099 176.666 176.600 -0.055 0.000 1.042 73 K CA -0.222 56.005 56.287 -0.100 0.000 0.958 73 K CB 1.005 33.449 32.500 -0.094 0.000 0.984 73 K HN 0.102 nan 8.250 nan 0.000 0.473 74 V N 4.669 124.574 119.914 -0.015 0.000 2.370 74 V HA 0.104 4.225 4.120 0.001 0.000 0.279 74 V C -0.144 175.946 176.094 -0.007 0.000 1.029 74 V CA -0.963 61.342 62.300 0.008 0.000 0.870 74 V CB 1.373 33.224 31.823 0.047 0.000 0.984 74 V HN 0.712 nan 8.190 nan 0.000 0.451 75 D N 2.613 123.006 120.400 -0.012 0.000 2.341 75 D HA 0.464 5.105 4.640 0.001 0.000 0.245 75 D C 0.190 176.463 176.300 -0.046 0.000 1.106 75 D CA 0.448 54.429 54.000 -0.032 0.000 0.905 75 D CB 1.662 42.443 40.800 -0.032 0.000 1.202 75 D HN 0.652 nan 8.370 nan 0.000 0.426 76 T N 0.018 114.521 114.554 -0.084 0.000 3.105 76 T HA 0.340 4.691 4.350 0.001 0.000 0.321 76 T C 0.644 175.232 174.700 -0.186 0.000 1.135 76 T CA -0.736 61.277 62.100 -0.145 0.000 1.053 76 T CB 0.471 69.222 68.868 -0.195 0.000 1.133 76 T HN 0.376 nan 8.240 nan 0.000 0.463 77 I N 0.926 121.312 120.570 -0.306 0.000 3.793 77 I HA 0.429 4.600 4.170 0.001 0.000 0.315 77 I C -0.138 175.638 176.117 -0.569 0.000 1.275 77 I CA 0.122 61.164 61.300 -0.431 0.000 1.214 77 I CB -0.159 37.526 38.000 -0.525 0.000 1.018 77 I HN 0.388 nan 8.210 nan 0.000 0.439 78 F N 1.123 120.949 119.950 -0.206 0.000 2.708 78 F HA 0.445 4.973 4.527 0.001 0.000 0.300 78 F C 0.622 176.346 175.800 -0.126 0.000 1.118 78 F CA -0.428 57.476 58.000 -0.160 0.000 1.307 78 F CB 0.295 39.158 39.000 -0.229 0.000 0.986 78 F HN 0.133 nan 8.300 nan 0.000 0.522 79 S N -0.487 115.204 115.700 -0.014 0.000 2.580 79 S HA 0.258 4.729 4.470 0.001 0.000 0.281 79 S C -0.230 174.351 174.600 -0.031 0.000 1.129 79 S CA -0.693 57.504 58.200 -0.005 0.000 0.862 79 S CB 0.726 63.924 63.200 -0.002 0.000 1.090 79 S HN 0.055 nan 8.310 nan 0.000 0.451 80 N N 1.598 120.290 118.700 -0.014 0.000 2.280 80 N HA 0.175 4.915 4.740 0.001 0.000 0.192 80 N C 0.363 175.866 175.510 -0.012 0.000 1.109 80 N CA 0.713 53.752 53.050 -0.018 0.000 0.855 80 N CB 0.528 39.008 38.487 -0.011 0.000 0.974 80 N HN 0.876 nan 8.380 nan 0.000 0.482 81 E N 0.566 120.764 120.200 -0.004 0.000 2.331 81 E HA 0.371 4.722 4.350 0.001 0.000 0.272 81 E C -0.263 176.337 176.600 -0.000 0.000 1.036 81 E CA -0.506 55.896 56.400 0.004 0.000 0.864 81 E CB 0.483 30.194 29.700 0.018 0.000 1.035 81 E HN 0.071 nan 8.360 nan 0.000 0.408 82 S N 0.576 116.278 115.700 0.003 0.000 2.528 82 S HA 0.509 4.980 4.470 0.001 0.000 0.277 82 S C 0.005 174.614 174.600 0.015 0.000 1.297 82 S CA -0.176 58.025 58.200 0.001 0.000 1.052 82 S CB -0.114 63.085 63.200 -0.002 0.000 0.917 82 S HN 0.522 nan 8.310 nan 0.000 0.492 83 I N 3.207 123.786 120.570 0.014 0.000 2.468 83 I HA 0.335 4.506 4.170 0.001 0.000 0.284 83 I C -1.008 175.128 176.117 0.031 0.000 1.038 83 I CA -0.642 60.681 61.300 0.039 0.000 1.083 83 I CB 1.674 39.704 38.000 0.050 0.000 1.223 83 I HN 0.257 nan 8.210 nan 0.000 0.443 84 V N 6.700 126.639 119.914 0.041 0.000 2.448 84 V HA 0.354 4.475 4.120 0.001 0.000 0.295 84 V C -0.338 175.793 176.094 0.061 0.000 1.025 84 V CA -0.698 61.616 62.300 0.024 0.000 0.859 84 V CB 2.144 33.968 31.823 0.001 0.000 0.988 84 V HN 0.420 nan 8.190 nan 0.000 0.431 85 L N 6.560 127.824 121.223 0.068 0.000 2.261 85 L HA 0.599 4.940 4.340 0.001 0.000 0.289 85 L C 0.675 177.599 176.870 0.091 0.000 1.059 85 L CA 0.622 55.507 54.840 0.075 0.000 0.816 85 L CB 1.131 43.248 42.059 0.097 0.000 1.191 85 L HN 0.919 nan 8.230 nan 0.000 0.431 86 T N 0.109 114.658 114.554 -0.008 0.000 2.897 86 T HA 0.393 4.744 4.350 0.001 0.000 0.278 86 T C 0.796 175.421 174.700 -0.126 0.000 0.981 86 T CA -0.525 61.568 62.100 -0.012 0.000 0.973 86 T CB 0.900 69.746 68.868 -0.037 0.000 1.092 86 T HN 0.634 nan 8.240 nan 0.000 0.543 87 E N 0.375 120.503 120.200 -0.120 0.000 2.158 87 E HA 0.096 4.447 4.350 0.001 0.000 0.191 87 E C 1.444 177.932 176.600 -0.188 0.000 0.982 87 E CA 0.832 57.133 56.400 -0.165 0.000 0.823 87 E CB -0.215 29.399 29.700 -0.143 0.000 0.766 87 E HN 0.874 nan 8.360 nan 0.000 0.468 91 E N 2.545 122.621 120.200 -0.207 0.000 2.358 91 E HA -0.094 4.256 4.350 0.001 0.000 0.195 91 E C 1.463 178.012 176.600 -0.085 0.000 1.010 91 E CA 0.875 57.201 56.400 -0.124 0.000 0.856 91 E CB 0.131 29.767 29.700 -0.107 0.000 0.795 91 E HN 0.284 nan 8.360 nan 0.000 0.504 92 K N 1.329 121.670 120.400 -0.099 0.000 2.432 92 K HA 0.007 4.328 4.320 0.001 0.000 0.196 92 K C 0.771 177.418 176.600 0.078 0.000 1.038 92 K CA 0.964 57.259 56.287 0.014 0.000 0.986 92 K CB 0.165 32.720 32.500 0.091 0.000 0.782 92 K HN 0.329 nan 8.250 nan 0.000 0.485 93 T N -0.285 114.290 114.554 0.036 0.000 2.813 93 T HA 0.255 4.606 4.350 0.001 0.000 0.297 93 T C -2.484 172.191 174.700 -0.042 0.000 1.036 93 T CA -1.888 60.238 62.100 0.044 0.000 1.044 93 T CB 1.010 69.893 68.868 0.026 0.000 0.993 93 T HN -0.217 nan 8.240 nan 0.000 0.535 94 P HA 0.286 nan 4.420 nan 0.000 0.274 94 P C 1.352 178.499 177.300 -0.254 0.000 1.237 94 P CA -0.118 62.859 63.100 -0.204 0.000 0.793 94 P CB -0.027 31.440 31.700 -0.389 0.000 0.977 95 N N 0.860 119.480 118.700 -0.134 0.000 2.137 95 N HA -0.266 4.475 4.740 0.001 0.000 0.190 95 N C 1.442 176.914 175.510 -0.064 0.000 1.017 95 N CA 2.409 55.423 53.050 -0.061 0.000 0.859 95 N CB -1.827 36.671 38.487 0.018 0.000 1.002 95 N HN 0.825 nan 8.380 nan 0.000 0.428 96 H N -2.236 116.843 119.070 0.014 0.000 2.551 96 H HA 0.305 4.862 4.556 0.002 0.000 0.266 96 H C 1.266 176.603 175.328 0.014 0.000 0.977 96 H CA 0.045 56.101 56.048 0.013 0.000 1.163 96 H CB -1.112 28.663 29.762 0.022 0.000 1.381 96 H HN 0.535 nan 8.280 nan 0.000 0.581 97 C N 2.018 121.144 119.300 -0.291 0.000 2.596 97 C HA 0.312 4.773 4.460 0.001 0.000 0.414 97 C C 0.383 175.345 174.990 -0.046 0.000 1.396 97 C CA -0.342 58.599 59.018 -0.129 0.000 1.698 97 C CB -1.057 26.602 27.740 -0.136 0.000 2.572 97 C HN 0.440 nan 8.230 nan 0.000 0.604 98 V N 7.236 127.145 119.914 -0.008 0.000 2.555 98 V HA 0.482 4.603 4.120 0.001 0.000 0.302 98 V C -0.146 175.878 176.094 -0.117 0.000 1.038 98 V CA -0.516 61.719 62.300 -0.109 0.000 0.887 98 V CB 1.815 33.528 31.823 -0.183 0.000 0.991 98 V HN 0.723 nan 8.190 nan 0.000 0.434 99 V N 4.558 124.357 119.914 -0.192 0.000 2.427 99 V HA 0.470 4.591 4.120 0.001 0.000 0.286 99 V C -1.036 174.919 176.094 -0.231 0.000 1.034 99 V CA -0.637 61.604 62.300 -0.099 0.000 0.893 99 V CB 1.251 33.042 31.823 -0.054 0.000 0.982 99 V HN 0.736 nan 8.190 nan 0.000 0.452 100 Y N 2.583 122.897 120.300 0.024 0.000 2.352 100 Y HA 0.675 5.226 4.550 0.001 0.000 0.339 100 Y C 0.502 176.419 175.900 0.029 0.000 0.992 100 Y CA -0.002 58.111 58.100 0.021 0.000 1.100 100 Y CB 2.214 40.683 38.460 0.014 0.000 1.192 100 Y HN 0.658 nan 8.280 nan 0.000 0.458 101 S N 0.625 116.421 115.700 0.161 0.000 2.806 101 S HA 0.696 5.167 4.470 0.001 0.000 0.306 101 S C 0.750 175.412 174.600 0.103 0.000 1.167 101 S CA -0.050 58.218 58.200 0.114 0.000 0.847 101 S CB 1.164 64.409 63.200 0.074 0.000 1.216 101 S HN 0.843 nan 8.310 nan 0.000 0.532 102 G N 0.791 109.638 108.800 0.079 0.000 2.564 102 G HA2 0.290 4.251 3.960 0.001 0.000 0.212 102 G HA3 0.290 4.251 3.960 0.001 0.000 0.212 102 G C 0.569 175.501 174.900 0.054 0.000 1.199 102 G CA 0.696 45.836 45.100 0.066 0.000 0.832 102 G HN 0.866 nan 8.290 nan 0.000 0.565 103 I N -2.940 117.658 120.570 0.048 0.000 3.264 103 I HA 0.822 4.993 4.170 0.001 0.000 0.309 103 I C -0.530 175.611 176.117 0.039 0.000 1.099 103 I CA -0.922 60.401 61.300 0.038 0.000 0.989 103 I CB 2.093 40.113 38.000 0.034 0.000 1.250 103 I HN 0.132 nan 8.210 nan 0.000 0.478 104 S N 0.508 116.228 115.700 0.034 0.000 2.900 104 S HA 0.738 5.209 4.470 0.001 0.000 0.320 104 S C -1.173 173.452 174.600 0.041 0.000 1.130 104 S CA -0.493 57.729 58.200 0.038 0.000 0.863 104 S CB 1.441 64.657 63.200 0.026 0.000 1.295 104 S HN 1.053 nan 8.310 nan 0.000 0.596 105 N N -1.370 117.361 118.700 0.051 0.000 3.277 105 N HA 0.219 4.960 4.740 0.001 0.000 0.278 105 N C 0.448 175.993 175.510 0.059 0.000 1.544 105 N CA 0.139 53.222 53.050 0.055 0.000 0.869 105 N CB -0.197 38.330 38.487 0.066 0.000 1.584 105 N HN 0.515 nan 8.380 nan 0.000 0.564 106 T N -3.231 111.361 114.554 0.063 0.000 2.746 106 T HA -0.191 4.160 4.350 0.001 0.000 0.267 106 T C 1.601 176.337 174.700 0.060 0.000 1.039 106 T CA 1.505 63.633 62.100 0.048 0.000 1.142 106 T CB -0.824 68.071 68.868 0.045 0.000 0.866 106 T HN 0.486 nan 8.240 nan 0.000 0.444 107 Y N 1.735 122.028 120.300 -0.012 0.000 2.114 107 Y HA -0.018 4.532 4.550 0.000 0.000 0.284 107 Y C 2.271 178.158 175.900 -0.021 0.000 1.143 107 Y CA 1.334 59.425 58.100 -0.016 0.000 1.135 107 Y CB -0.600 37.852 38.460 -0.013 0.000 0.980 107 Y HN 0.192 nan 8.280 nan 0.000 0.499 108 L N 1.091 122.422 121.223 0.179 0.000 2.056 108 L HA -0.199 4.142 4.340 0.001 0.000 0.207 108 L C 1.761 178.596 176.870 -0.058 0.000 1.078 108 L CA 2.174 57.057 54.840 0.072 0.000 0.749 108 L CB -1.143 40.995 42.059 0.131 0.000 0.901 108 L HN 0.330 nan 8.230 nan 0.000 0.433 109 N N -1.320 117.360 118.700 -0.032 0.000 2.223 109 N HA -0.227 4.514 4.740 0.001 0.000 0.185 109 N C 1.812 177.268 175.510 -0.089 0.000 1.016 109 N CA 1.145 54.166 53.050 -0.050 0.000 0.863 109 N CB -0.145 38.327 38.487 -0.025 0.000 0.983 109 N HN 0.624 nan 8.380 nan 0.000 0.429 110 Q N 0.516 120.238 119.800 -0.131 0.000 2.187 110 Q HA 0.038 4.379 4.340 0.001 0.000 0.199 110 Q C 1.504 177.379 176.000 -0.209 0.000 0.957 110 Q CA 0.798 56.505 55.803 -0.160 0.000 0.857 110 Q CB -0.883 27.751 28.738 -0.174 0.000 0.929 110 Q HN 0.387 nan 8.270 nan 0.000 0.453 114 K N 1.550 121.895 120.400 -0.091 0.000 2.211 114 K HA -0.009 4.312 4.320 0.001 0.000 0.203 114 K C 2.227 178.778 176.600 -0.082 0.000 1.050 114 K CA 2.519 58.755 56.287 -0.084 0.000 0.945 114 K CB -0.935 31.506 32.500 -0.097 0.000 0.732 114 K HN 1.023 nan 8.250 nan 0.000 0.451 115 T N -4.150 110.348 114.554 -0.093 0.000 3.060 115 T HA 0.222 4.573 4.350 0.001 0.000 0.249 115 T C 1.123 175.778 174.700 -0.075 0.000 1.079 115 T CA 0.988 63.034 62.100 -0.090 0.000 1.013 115 T CB -1.030 67.770 68.868 -0.112 0.000 0.975 115 T HN 1.363 nan 8.240 nan 0.000 0.518 116 N N 1.165 119.824 118.700 -0.068 0.000 2.758 116 N HA -0.160 4.581 4.740 0.001 0.000 0.248 116 N C -0.088 175.388 175.510 -0.057 0.000 1.076 116 N CA 0.988 54.005 53.050 -0.056 0.000 0.696 116 N CB -2.090 36.371 38.487 -0.044 0.000 0.979 116 N HN 0.487 nan 8.380 nan 0.000 0.550 117 R N -0.065 120.394 120.500 -0.069 0.000 2.532 117 R HA 0.601 4.942 4.340 0.001 0.000 0.295 117 R C 0.011 176.265 176.300 -0.076 0.000 0.968 117 R CA -0.443 55.614 56.100 -0.072 0.000 0.916 117 R CB 1.120 31.370 30.300 -0.082 0.000 1.124 117 R HN 0.425 nan 8.270 nan 0.000 0.463 118 T N 2.838 117.344 114.554 -0.080 0.000 2.884 118 T HA 0.264 4.615 4.350 0.001 0.000 0.298 118 T C -0.171 174.447 174.700 -0.137 0.000 0.998 118 T CA -0.138 61.904 62.100 -0.096 0.000 1.124 118 T CB 0.416 69.229 68.868 -0.092 0.000 0.931 118 T HN 0.213 nan 8.240 nan 0.000 0.531 119 L N 4.929 126.074 121.223 -0.129 0.000 2.356 119 L HA 0.640 4.981 4.340 0.001 0.000 0.277 119 L C -1.094 175.686 176.870 -0.150 0.000 0.996 119 L CA -0.565 54.189 54.840 -0.143 0.000 0.822 119 L CB 1.662 43.670 42.059 -0.084 0.000 1.256 119 L HN 0.411 nan 8.230 nan 0.000 0.413 120 V N 5.232 125.012 119.914 -0.224 0.000 2.357 120 V HA 0.426 4.547 4.120 0.001 0.000 0.284 120 V C -0.135 175.946 176.094 -0.022 0.000 1.018 120 V CA -0.687 61.524 62.300 -0.147 0.000 0.841 120 V CB 1.280 32.947 31.823 -0.261 0.000 0.991 120 V HN 0.645 nan 8.190 nan 0.000 0.437 121 K N 5.916 126.323 120.400 0.011 0.000 2.300 121 K HA 0.506 4.827 4.320 0.001 0.000 0.264 121 K C -0.188 176.448 176.600 0.061 0.000 1.083 121 K CA -0.316 55.995 56.287 0.039 0.000 0.958 121 K CB 0.955 33.468 32.500 0.022 0.000 1.318 121 K HN 0.539 nan 8.250 nan 0.000 0.448 125 R N 2.037 122.558 120.500 0.034 0.000 2.210 125 R HA 0.154 4.495 4.340 0.001 0.000 0.338 125 R C 0.018 176.334 176.300 0.026 0.000 1.062 125 R CA -0.159 55.962 56.100 0.035 0.000 0.902 125 R CB 0.672 31.003 30.300 0.052 0.000 1.050 125 R HN 0.059 nan 8.270 nan 0.000 0.461 126 D N 2.454 122.860 120.400 0.009 0.000 2.182 126 D HA -0.192 4.449 4.640 0.001 0.000 0.201 126 D C 1.348 177.629 176.300 -0.032 0.000 0.986 126 D CA 1.619 55.611 54.000 -0.013 0.000 0.847 126 D CB 0.115 40.902 40.800 -0.022 0.000 0.942 126 D HN 0.608 nan 8.370 nan 0.000 0.467 127 D N 0.962 121.354 120.400 -0.014 0.000 2.097 127 D HA -0.167 4.474 4.640 0.001 0.000 0.195 127 D C 2.054 178.376 176.300 0.037 0.000 0.989 127 D CA 0.526 54.503 54.000 -0.038 0.000 0.827 127 D CB -0.565 40.271 40.800 0.060 0.000 0.966 127 D HN 0.154 nan 8.370 nan 0.000 0.456 128 I N 1.632 122.274 120.570 0.121 0.000 2.252 128 I HA -0.120 4.050 4.170 0.001 0.000 0.245 128 I C 2.732 178.917 176.117 0.112 0.000 1.102 128 I CA 0.927 62.330 61.300 0.173 0.000 1.385 128 I CB -1.443 36.625 38.000 0.113 0.000 1.064 128 I HN 0.074 nan 8.210 nan 0.000 0.414 129 A N 1.102 123.952 122.820 0.050 0.000 1.908 129 A HA -0.186 4.134 4.320 0.001 0.000 0.218 129 A C 2.397 179.982 177.584 0.003 0.000 1.181 129 A CA 1.529 53.583 52.037 0.027 0.000 0.627 129 A CB -0.787 18.219 19.000 0.011 0.000 0.818 129 A HN 0.370 nan 8.150 nan 0.000 0.445 130 I N -2.020 118.513 120.570 -0.061 0.000 2.179 130 I HA -0.264 3.907 4.170 0.001 0.000 0.242 130 I C 2.343 178.389 176.117 -0.118 0.000 1.088 130 I CA 1.344 62.566 61.300 -0.131 0.000 1.357 130 I CB -0.412 37.449 38.000 -0.233 0.000 1.051 130 I HN 0.379 nan 8.210 nan 0.000 0.409 131 Y N 0.443 120.750 120.300 0.011 0.000 2.207 131 Y HA -0.269 4.282 4.550 0.001 0.000 0.287 131 Y C 2.380 178.288 175.900 0.013 0.000 1.156 131 Y CA 1.756 59.862 58.100 0.010 0.000 1.182 131 Y CB -0.825 37.639 38.460 0.008 0.000 0.979 131 Y HN 0.263 nan 8.280 nan 0.000 0.521 132 N N -0.274 118.519 118.700 0.154 0.000 2.457 132 N HA -0.124 4.617 4.740 0.001 0.000 0.180 132 N C 1.730 177.281 175.510 0.069 0.000 1.050 132 N CA 0.931 54.042 53.050 0.101 0.000 0.906 132 N CB -0.190 38.346 38.487 0.082 0.000 0.968 132 N HN 0.248 nan 8.380 nan 0.000 0.445 133 S N -0.495 115.235 115.700 0.051 0.000 2.447 133 S HA -0.050 4.421 4.470 0.001 0.000 0.233 133 S C 1.842 176.468 174.600 0.044 0.000 1.006 133 S CA 0.470 58.692 58.200 0.037 0.000 0.957 133 S CB -0.488 62.721 63.200 0.016 0.000 0.773 133 S HN 0.342 nan 8.310 nan 0.000 0.507 134 I N 2.648 123.251 120.570 0.055 0.000 2.133 134 I HA -0.041 4.130 4.170 0.001 0.000 0.238 134 I C -0.384 175.760 176.117 0.046 0.000 1.074 134 I CA 0.893 62.225 61.300 0.053 0.000 1.342 134 I CB -1.304 36.740 38.000 0.073 0.000 1.053 134 I HN 0.252 nan 8.210 nan 0.000 0.404 135 P HA -0.104 nan 4.420 nan 0.000 0.220 135 P C 1.534 178.860 177.300 0.044 0.000 1.148 135 P CA 1.504 64.630 63.100 0.043 0.000 0.803 135 P CB -0.251 31.476 31.700 0.045 0.000 0.782 136 T N 0.319 114.902 114.554 0.049 0.000 2.746 136 T HA -0.106 4.245 4.350 0.001 0.000 0.267 136 T C 2.057 176.793 174.700 0.060 0.000 1.039 136 T CA 1.809 63.940 62.100 0.052 0.000 1.142 136 T CB -0.742 68.156 68.868 0.050 0.000 0.866 136 T HN 0.102 nan 8.240 nan 0.000 0.444 137 A N 1.469 124.323 122.820 0.055 0.000 1.898 137 A HA -0.109 4.212 4.320 0.001 0.000 0.216 137 A C 2.211 179.808 177.584 0.022 0.000 1.181 137 A CA 1.471 53.543 52.037 0.059 0.000 0.620 137 A CB -0.487 18.539 19.000 0.044 0.000 0.819 137 A HN 0.547 nan 8.150 nan 0.000 0.442 138 E N -0.700 119.507 120.200 0.012 0.000 2.051 138 E HA -0.147 4.204 4.350 0.001 0.000 0.192 138 E C 2.145 178.754 176.600 0.014 0.000 0.991 138 E CA 0.912 57.310 56.400 -0.004 0.000 0.799 138 E CB -0.371 29.333 29.700 0.006 0.000 0.748 138 E HN 0.613 nan 8.360 nan 0.000 0.449 139 G N 0.449 109.272 108.800 0.040 0.000 2.408 139 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 139 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 139 G C 1.611 176.566 174.900 0.091 0.000 1.150 139 G CA 1.219 46.354 45.100 0.060 0.000 0.776 139 G HN 0.181 nan 8.290 nan 0.000 0.542 140 T N 1.171 115.788 114.554 0.106 0.000 2.777 140 T HA 0.069 4.420 4.350 0.001 0.000 0.266 140 T C 1.500 176.338 174.700 0.229 0.000 1.040 140 T CA 0.271 62.479 62.100 0.179 0.000 1.141 140 T CB -0.028 68.977 68.868 0.228 0.000 0.868 140 T HN 0.151 nan 8.240 nan 0.000 0.444 145 I N 0.808 121.476 120.570 0.163 0.000 2.202 145 I HA -0.261 3.909 4.170 0.001 0.000 0.242 145 I C 2.645 178.741 176.117 -0.035 0.000 1.091 145 I CA 1.731 63.056 61.300 0.042 0.000 1.368 145 I CB -0.285 37.729 38.000 0.023 0.000 1.058 145 I HN 0.444 nan 8.210 nan 0.000 0.410 146 Q N -0.135 119.644 119.800 -0.035 0.000 2.135 146 Q HA -0.199 4.142 4.340 0.001 0.000 0.204 146 Q C 1.683 177.480 176.000 -0.339 0.000 0.981 146 Q CA 1.234 56.919 55.803 -0.197 0.000 0.856 146 Q CB -0.021 28.538 28.738 -0.298 0.000 0.902 146 Q HN 0.607 nan 8.270 nan 0.000 0.425 147 H N -0.653 118.319 119.070 -0.163 0.000 2.551 147 H HA 0.121 4.678 4.556 0.002 0.000 0.271 147 H C 0.335 175.399 175.328 -0.439 0.000 0.984 147 H CA 0.667 56.489 56.048 -0.377 0.000 1.164 147 H CB 0.478 29.770 29.762 -0.784 0.000 1.437 147 H HN 0.205 nan 8.280 nan 0.000 0.550 148 T N -0.599 113.780 114.554 -0.291 0.000 2.918 148 T HA 0.160 4.510 4.350 0.001 0.000 0.286 148 T C 0.691 175.131 174.700 -0.433 0.000 1.026 148 T CA -0.904 60.877 62.100 -0.532 0.000 1.031 148 T CB 2.326 70.596 68.868 -0.996 0.000 1.046 148 T HN 0.082 nan 8.240 nan 0.000 0.479 149 D N 0.249 120.423 120.400 -0.376 0.000 2.368 149 D HA 0.157 4.798 4.640 0.001 0.000 0.218 149 D C 0.081 176.362 176.300 -0.032 0.000 1.112 149 D CA -0.493 53.426 54.000 -0.135 0.000 0.834 149 D CB -0.489 40.299 40.800 -0.021 0.000 0.953 149 D HN 0.573 nan 8.370 nan 0.000 0.505 150 F N -0.546 119.411 119.950 0.012 0.000 2.620 150 F HA 0.658 5.186 4.527 0.001 0.000 0.320 150 F C 0.127 175.959 175.800 0.054 0.000 1.069 150 F CA -1.488 56.522 58.000 0.017 0.000 0.953 150 F CB 0.391 39.389 39.000 -0.003 0.000 1.322 150 F HN -0.195 nan 8.300 nan 0.000 0.479 151 T N 0.017 114.753 114.554 0.304 0.000 2.907 151 T HA 0.255 4.606 4.350 0.001 0.000 0.298 151 T C 1.087 176.014 174.700 0.380 0.000 1.017 151 T CA -0.628 61.615 62.100 0.239 0.000 1.118 151 T CB 0.755 69.733 68.868 0.184 0.000 0.948 151 T HN 0.554 nan 8.240 nan 0.000 0.531 152 I N 0.626 121.373 120.570 0.294 0.000 2.394 152 I HA -0.081 4.090 4.170 0.001 0.000 0.251 152 I C 1.607 177.911 176.117 0.311 0.000 1.136 152 I CA 1.018 62.526 61.300 0.347 0.000 1.425 152 I CB -1.616 36.572 38.000 0.314 0.000 1.079 152 I HN 0.815 nan 8.210 nan 0.000 0.425 153 H N 2.143 121.312 119.070 0.165 0.000 3.046 153 H HA 0.171 4.727 4.556 0.001 0.000 0.303 153 H C 1.337 176.738 175.328 0.121 0.000 1.002 153 H CA 1.120 57.241 56.048 0.122 0.000 1.460 153 H CB 0.390 30.203 29.762 0.084 0.000 1.493 153 H HN 0.457 nan 8.280 nan 0.000 0.559 154 G N 3.071 111.970 108.800 0.165 0.000 2.205 154 G HA2 -0.263 3.698 3.960 0.001 0.000 0.261 154 G HA3 -0.263 3.698 3.960 0.001 0.000 0.261 154 G C 0.445 175.415 174.900 0.116 0.000 0.980 154 G CA 0.384 45.585 45.100 0.168 0.000 0.632 154 G HN 0.950 nan 8.290 nan 0.000 0.533 155 A N -0.185 122.725 122.820 0.150 0.000 2.304 155 A HA 0.644 4.965 4.320 0.001 0.000 0.271 155 A C 0.304 177.939 177.584 0.084 0.000 1.091 155 A CA -0.233 51.874 52.037 0.116 0.000 0.812 155 A CB 0.308 19.465 19.000 0.263 0.000 1.056 155 A HN 0.308 nan 8.150 nan 0.000 0.489 156 N N 0.389 119.114 118.700 0.042 0.000 2.408 156 N HA 0.421 5.162 4.740 0.001 0.000 0.257 156 N C -1.145 174.383 175.510 0.030 0.000 1.064 156 N CA 0.020 53.084 53.050 0.024 0.000 0.952 156 N CB 1.283 39.765 38.487 -0.008 0.000 1.093 156 N HN 0.282 nan 8.380 nan 0.000 0.490 157 V N 1.169 121.092 119.914 0.015 0.000 2.487 157 V HA 0.709 4.830 4.120 0.001 0.000 0.298 157 V C -0.096 175.966 176.094 -0.054 0.000 1.028 157 V CA -1.027 61.242 62.300 -0.051 0.000 0.860 157 V CB 1.546 33.297 31.823 -0.119 0.000 0.991 157 V HN 0.685 nan 8.190 nan 0.000 0.427 158 A N 4.645 127.427 122.820 -0.064 0.000 2.330 158 A HA 0.887 5.208 4.320 0.001 0.000 0.327 158 A C -0.807 176.752 177.584 -0.042 0.000 1.155 158 A CA -0.544 51.502 52.037 0.015 0.000 0.803 158 A CB 1.523 20.562 19.000 0.066 0.000 1.208 158 A HN 0.667 nan 8.150 nan 0.000 0.477 159 V N 3.338 123.250 119.914 -0.003 0.000 2.495 159 V HA 0.384 4.505 4.120 0.001 0.000 0.298 159 V C -0.387 175.685 176.094 -0.036 0.000 1.031 159 V CA -0.343 61.929 62.300 -0.046 0.000 0.871 159 V CB 1.492 33.287 31.823 -0.046 0.000 0.988 159 V HN 0.751 nan 8.190 nan 0.000 0.432 160 L N 4.716 125.907 121.223 -0.054 0.000 2.276 160 L HA 0.838 5.179 4.340 0.001 0.000 0.286 160 L C 0.592 177.402 176.870 -0.101 0.000 1.024 160 L CA -0.185 54.601 54.840 -0.089 0.000 0.826 160 L CB 1.127 43.153 42.059 -0.055 0.000 1.211 160 L HN 0.956 nan 8.230 nan 0.000 0.422 161 G N 2.955 111.671 108.800 -0.140 0.000 2.906 161 G HA2 -0.113 3.848 3.960 0.001 0.000 0.686 161 G HA3 -0.113 3.848 3.960 0.001 0.000 0.686 161 G C -1.139 173.705 174.900 -0.094 0.000 1.170 161 G CA -0.882 44.148 45.100 -0.116 0.000 0.775 161 G HN 0.513 nan 8.290 nan 0.000 0.630 162 L N 2.786 123.954 121.223 -0.092 0.000 3.168 162 L HA 0.615 4.956 4.340 0.001 0.000 0.277 162 L C 1.324 178.163 176.870 -0.052 0.000 1.308 162 L CA 0.783 55.583 54.840 -0.067 0.000 0.976 162 L CB 0.034 42.049 42.059 -0.072 0.000 1.383 162 L HN 1.086 nan 8.230 nan 0.000 0.572 163 G N -0.531 108.241 108.800 -0.047 0.000 2.485 163 G HA2 0.118 4.079 3.960 0.001 0.000 0.260 163 G HA3 0.118 4.079 3.960 0.001 0.000 0.260 163 G C 0.737 175.619 174.900 -0.029 0.000 1.459 163 G CA -0.396 44.682 45.100 -0.037 0.000 1.060 163 G HN 0.383 nan 8.290 nan 0.000 0.546 164 R N -1.641 118.844 120.500 -0.025 0.000 2.096 164 R HA -0.064 4.277 4.340 0.001 0.000 0.235 164 R C 2.399 178.690 176.300 -0.016 0.000 1.127 164 R CA 1.115 57.200 56.100 -0.026 0.000 0.968 164 R CB -0.449 29.835 30.300 -0.026 0.000 0.861 164 R HN 0.255 nan 8.270 nan 0.000 0.440 165 V N 0.158 120.067 119.914 -0.007 0.000 2.500 165 V HA 0.055 4.176 4.120 0.001 0.000 0.243 165 V C 1.631 177.732 176.094 0.012 0.000 1.039 165 V CA 1.081 63.385 62.300 0.007 0.000 1.053 165 V CB -0.585 31.245 31.823 0.012 0.000 0.695 165 V HN 0.414 nan 8.190 nan 0.000 0.463 169 V N 2.847 122.813 119.914 0.087 0.000 2.323 169 V HA -0.046 4.074 4.120 0.001 0.000 0.244 169 V C 2.745 178.987 176.094 0.247 0.000 1.041 169 V CA 2.250 64.653 62.300 0.172 0.000 1.025 169 V CB -0.902 31.015 31.823 0.156 0.000 0.656 169 V HN 0.587 nan 8.190 nan 0.000 0.451 170 A N -0.239 122.670 122.820 0.148 0.000 1.902 170 A HA -0.244 4.077 4.320 0.001 0.000 0.217 170 A C 2.396 180.066 177.584 0.144 0.000 1.181 170 A CA 1.974 54.096 52.037 0.141 0.000 0.623 170 A CB -0.574 18.464 19.000 0.063 0.000 0.818 170 A HN 0.450 nan 8.150 nan 0.000 0.443 171 R N -0.199 120.357 120.500 0.093 0.000 2.081 171 R HA -0.127 4.214 4.340 0.001 0.000 0.235 171 R C 2.047 178.383 176.300 0.060 0.000 1.131 171 R CA 1.810 57.948 56.100 0.063 0.000 0.960 171 R CB -0.185 30.136 30.300 0.035 0.000 0.856 171 R HN 0.519 nan 8.270 nan 0.000 0.436 172 K N -0.869 119.566 120.400 0.057 0.000 2.103 172 K HA -0.084 4.237 4.320 0.001 0.000 0.204 172 K C 1.861 178.425 176.600 -0.061 0.000 1.052 172 K CA 1.150 57.425 56.287 -0.020 0.000 0.945 172 K CB -0.057 32.401 32.500 -0.071 0.000 0.722 172 K HN 0.109 nan 8.250 nan 0.000 0.443 173 F N 1.024 120.988 119.950 0.024 0.000 2.186 173 F HA -0.155 4.373 4.527 0.001 0.000 0.299 173 F C 2.413 178.223 175.800 0.016 0.000 1.090 173 F CA 1.181 59.199 58.000 0.031 0.000 1.307 173 F CB -0.280 38.744 39.000 0.040 0.000 1.019 173 F HN 0.026 nan 8.300 nan 0.000 0.489 174 A N -0.188 122.733 122.820 0.169 0.000 1.898 174 A HA -0.023 4.298 4.320 0.001 0.000 0.216 174 A C 2.324 179.927 177.584 0.032 0.000 1.181 174 A CA 1.485 53.574 52.037 0.087 0.000 0.620 174 A CB -1.239 17.803 19.000 0.070 0.000 0.819 174 A HN 0.274 nan 8.150 nan 0.000 0.442 175 A N -0.696 122.136 122.820 0.021 0.000 2.121 175 A HA 0.137 4.457 4.320 0.001 0.000 0.218 175 A C 1.807 179.383 177.584 -0.014 0.000 1.154 175 A CA 0.971 53.008 52.037 -0.000 0.000 0.679 175 A CB -0.413 18.586 19.000 -0.002 0.000 0.795 175 A HN 0.446 nan 8.150 nan 0.000 0.458 176 L N -1.356 119.854 121.223 -0.022 0.000 2.612 176 L HA 0.181 4.522 4.340 0.001 0.000 0.230 176 L C 1.591 178.434 176.870 -0.044 0.000 1.140 176 L CA 0.615 55.441 54.840 -0.023 0.000 0.896 176 L CB -0.188 41.834 42.059 -0.062 0.000 1.065 176 L HN 0.589 nan 8.230 nan 0.000 0.447 177 G N 0.044 108.780 108.800 -0.107 0.000 2.157 177 G HA2 -0.252 3.709 3.960 0.001 0.000 0.239 177 G HA3 -0.252 3.709 3.960 0.001 0.000 0.239 177 G C 0.428 175.203 174.900 -0.210 0.000 0.982 177 G CA 0.049 44.954 45.100 -0.326 0.000 0.650 177 G HN 0.479 nan 8.290 nan 0.000 0.527 178 A N -0.128 122.695 122.820 0.004 0.000 2.366 178 A HA 0.651 4.972 4.320 0.001 0.000 0.249 178 A C 0.546 178.161 177.584 0.050 0.000 1.084 178 A CA 0.294 52.386 52.037 0.091 0.000 0.794 178 A CB 0.367 19.510 19.000 0.239 0.000 1.034 178 A HN 0.387 nan 8.150 nan 0.000 0.491 179 K N 1.309 121.739 120.400 0.050 0.000 2.266 179 K HA 0.424 4.745 4.320 0.001 0.000 0.274 179 K C -1.187 175.439 176.600 0.043 0.000 1.090 179 K CA -0.198 56.109 56.287 0.034 0.000 0.925 179 K CB 1.095 33.608 32.500 0.022 0.000 1.225 179 K HN 0.388 nan 8.250 nan 0.000 0.458 180 V N 4.348 124.293 119.914 0.052 0.000 2.439 180 V HA 0.243 4.364 4.120 0.001 0.000 0.282 180 V C -0.120 176.013 176.094 0.065 0.000 1.039 180 V CA -0.666 61.668 62.300 0.057 0.000 0.913 180 V CB 1.022 32.891 31.823 0.077 0.000 0.983 180 V HN 0.680 nan 8.190 nan 0.000 0.460 181 K N 3.621 124.071 120.400 0.084 0.000 2.316 181 K HA 0.874 5.195 4.320 0.001 0.000 0.251 181 K C -1.680 175.055 176.600 0.224 0.000 0.934 181 K CA -0.839 55.548 56.287 0.166 0.000 0.802 181 K CB 2.356 34.956 32.500 0.167 0.000 1.171 181 K HN 0.287 nan 8.250 nan 0.000 0.426 182 V N 1.517 121.539 119.914 0.180 0.000 2.487 182 V HA 0.557 4.677 4.120 0.001 0.000 0.298 182 V C 0.099 175.938 176.094 -0.425 0.000 1.028 182 V CA -0.779 61.511 62.300 -0.016 0.000 0.860 182 V CB 1.757 33.549 31.823 -0.052 0.000 0.991 182 V HN 0.966 nan 8.190 nan 0.000 0.427 183 G N 2.665 110.993 108.800 -0.787 0.000 2.343 183 G HA2 0.798 4.759 3.960 0.001 0.000 0.319 183 G HA3 0.798 4.759 3.960 0.001 0.000 0.319 183 G C -0.456 174.041 174.900 -0.672 0.000 1.126 183 G CA 0.122 44.325 45.100 -1.495 0.000 0.889 183 G HN 1.278 nan 8.290 nan 0.000 0.457 184 A N 2.345 124.806 122.820 -0.598 0.000 2.601 184 A HA 0.719 5.040 4.320 0.001 0.000 0.291 184 A C 0.634 177.939 177.584 -0.465 0.000 1.075 184 A CA -0.623 51.179 52.037 -0.391 0.000 0.671 184 A CB 1.236 20.078 19.000 -0.263 0.000 1.277 184 A HN 0.668 nan 8.150 nan 0.000 0.417 185 R N -0.354 119.909 120.500 -0.395 0.000 2.128 185 R HA 0.113 4.453 4.340 0.001 0.000 0.211 185 R C -0.464 175.724 176.300 -0.187 0.000 1.067 185 R CA 0.763 56.577 56.100 -0.477 0.000 1.010 185 R CB 0.034 30.165 30.300 -0.282 0.000 0.922 185 R HN 0.792 nan 8.270 nan 0.000 0.457 186 E N 0.353 120.480 120.200 -0.121 0.000 2.316 186 E HA -0.020 4.331 4.350 0.001 0.000 0.275 186 E C 0.858 177.440 176.600 -0.029 0.000 1.029 186 E CA 0.134 56.505 56.400 -0.048 0.000 0.871 186 E CB 1.617 31.288 29.700 -0.049 0.000 1.022 186 E HN 0.209 nan 8.360 nan 0.000 0.418 187 S N 2.682 118.384 115.700 0.004 0.000 2.399 187 S HA -0.231 4.240 4.470 0.001 0.000 0.231 187 S C 1.371 175.969 174.600 -0.005 0.000 1.022 187 S CA 1.346 59.552 58.200 0.011 0.000 0.983 187 S CB -0.216 62.995 63.200 0.019 0.000 0.803 187 S HN 0.684 nan 8.310 nan 0.000 0.480 188 D N 2.245 122.638 120.400 -0.012 0.000 2.144 188 D HA -0.093 4.548 4.640 0.001 0.000 0.200 188 D C 2.051 178.337 176.300 -0.023 0.000 0.978 188 D CA 0.810 54.801 54.000 -0.014 0.000 0.833 188 D CB -0.679 40.112 40.800 -0.015 0.000 0.961 188 D HN 0.482 nan 8.370 nan 0.000 0.470 189 L N -0.100 121.102 121.223 -0.036 0.000 2.093 189 L HA -0.046 4.294 4.340 0.001 0.000 0.208 189 L C 2.789 179.628 176.870 -0.051 0.000 1.085 189 L CA 0.550 55.360 54.840 -0.049 0.000 0.755 189 L CB -0.340 41.676 42.059 -0.071 0.000 0.904 189 L HN -0.014 nan 8.230 nan 0.000 0.435 190 L N -0.456 120.738 121.223 -0.048 0.000 2.141 190 L HA -0.134 4.207 4.340 0.001 0.000 0.209 190 L C 2.859 179.720 176.870 -0.015 0.000 1.094 190 L CA 0.915 55.732 54.840 -0.039 0.000 0.763 190 L CB -0.669 41.379 42.059 -0.019 0.000 0.908 190 L HN 0.213 nan 8.230 nan 0.000 0.437 191 A N 0.221 123.034 122.820 -0.010 0.000 1.898 191 A HA -0.234 4.087 4.320 0.001 0.000 0.216 191 A C 2.363 179.943 177.584 -0.005 0.000 1.181 191 A CA 1.684 53.719 52.037 -0.003 0.000 0.620 191 A CB -0.432 18.567 19.000 -0.003 0.000 0.819 191 A HN 0.262 nan 8.150 nan 0.000 0.442 192 R N 0.341 120.834 120.500 -0.012 0.000 2.081 192 R HA -0.033 4.308 4.340 0.001 0.000 0.235 192 R C 1.715 178.009 176.300 -0.009 0.000 1.131 192 R CA 1.836 57.928 56.100 -0.012 0.000 0.960 192 R CB -0.973 29.316 30.300 -0.018 0.000 0.856 192 R HN 0.545 nan 8.270 nan 0.000 0.436 193 I N 0.415 120.977 120.570 -0.014 0.000 2.194 193 I HA -0.307 3.864 4.170 0.001 0.000 0.246 193 I C 2.318 178.440 176.117 0.007 0.000 1.093 193 I CA 1.608 62.903 61.300 -0.007 0.000 1.355 193 I CB -0.430 37.559 38.000 -0.019 0.000 1.046 193 I HN 0.303 nan 8.210 nan 0.000 0.413 194 A N -0.093 122.732 122.820 0.008 0.000 1.873 194 A HA -0.158 4.163 4.320 0.001 0.000 0.215 194 A C 1.649 179.240 177.584 0.012 0.000 1.186 194 A CA 0.926 52.971 52.037 0.015 0.000 0.616 194 A CB -0.445 18.564 19.000 0.014 0.000 0.823 194 A HN 0.401 nan 8.150 nan 0.000 0.442 200 P HA 0.435 nan 4.420 nan 0.000 0.282 200 P C -0.954 176.476 177.300 0.218 0.000 1.259 200 P CA -0.366 62.792 63.100 0.095 0.000 0.826 200 P CB 0.380 32.098 31.700 0.029 0.000 1.064 201 F N -1.950 118.002 119.950 0.003 0.000 2.619 201 F HA 0.423 4.951 4.527 0.001 0.000 0.308 201 F C -0.617 175.203 175.800 0.034 0.000 1.097 201 F CA -1.240 56.774 58.000 0.023 0.000 0.953 201 F CB 0.888 39.895 39.000 0.012 0.000 1.287 201 F HN 0.306 nan 8.300 nan 0.000 0.446 202 H N 3.509 122.629 119.070 0.084 0.000 2.803 202 H HA 0.162 4.719 4.556 0.001 0.000 0.330 202 H C 0.930 176.263 175.328 0.007 0.000 1.057 202 H CA 0.524 56.560 56.048 -0.020 0.000 1.458 202 H CB 1.523 31.297 29.762 0.019 0.000 1.470 202 H HN 0.962 nan 8.280 nan 0.000 0.560 203 I N 4.270 124.608 120.570 -0.388 0.000 2.502 203 I HA -0.274 3.897 4.170 0.001 0.000 0.258 203 I C 2.282 178.440 176.117 0.068 0.000 1.172 203 I CA 1.673 62.846 61.300 -0.211 0.000 1.430 203 I CB -0.364 37.450 38.000 -0.310 0.000 1.086 203 I HN 0.634 nan 8.210 nan 0.000 0.440 204 S N -0.839 115.010 115.700 0.249 0.000 2.515 204 S HA -0.014 4.457 4.470 0.001 0.000 0.231 204 S C 1.487 176.197 174.600 0.183 0.000 0.987 204 S CA 0.362 58.708 58.200 0.244 0.000 0.936 204 S CB -0.282 63.103 63.200 0.308 0.000 0.766 204 S HN 0.304 nan 8.310 nan 0.000 0.528 205 K N 1.043 121.586 120.400 0.239 0.000 2.440 205 K HA 0.499 4.819 4.320 0.001 0.000 0.206 205 K C 1.626 178.310 176.600 0.141 0.000 1.025 205 K CA 0.468 56.857 56.287 0.170 0.000 1.135 205 K CB -0.109 32.500 32.500 0.183 0.000 0.856 205 K HN 0.378 nan 8.250 nan 0.000 0.502 206 A N 1.588 124.525 122.820 0.196 0.000 1.927 206 A HA -0.236 4.085 4.320 0.001 0.000 0.220 206 A C 2.340 179.919 177.584 -0.009 0.000 1.185 206 A CA 2.357 54.485 52.037 0.151 0.000 0.639 206 A CB -0.465 18.627 19.000 0.153 0.000 0.820 206 A HN 0.327 nan 8.150 nan 0.000 0.451 207 A N -0.921 121.896 122.820 -0.005 0.000 1.908 207 A HA -0.245 4.076 4.320 0.001 0.000 0.218 207 A C 2.243 179.791 177.584 -0.059 0.000 1.181 207 A CA 1.967 53.984 52.037 -0.034 0.000 0.627 207 A CB -0.578 18.407 19.000 -0.026 0.000 0.818 207 A HN 0.733 nan 8.150 nan 0.000 0.445 208 Q N -0.933 118.831 119.800 -0.060 0.000 2.083 208 Q HA -0.156 4.184 4.340 0.001 0.000 0.198 208 Q C 1.534 177.448 176.000 -0.143 0.000 0.969 208 Q CA 1.394 57.150 55.803 -0.079 0.000 0.838 208 Q CB -0.117 28.589 28.738 -0.053 0.000 0.900 208 Q HN 0.589 nan 8.270 nan 0.000 0.436 209 E N 0.382 120.441 120.200 -0.235 0.000 2.285 209 E HA -0.031 4.320 4.350 0.001 0.000 0.194 209 E C 1.652 178.015 176.600 -0.396 0.000 0.997 209 E CA 0.516 56.653 56.400 -0.439 0.000 0.845 209 E CB 0.265 29.381 29.700 -0.973 0.000 0.782 209 E HN 0.452 nan 8.360 nan 0.000 0.491 210 L N 1.166 122.230 121.223 -0.266 0.000 2.628 210 L HA 0.171 4.512 4.340 0.001 0.000 0.229 210 L C 2.161 178.958 176.870 -0.122 0.000 1.137 210 L CA -0.049 54.683 54.840 -0.180 0.000 0.909 210 L CB -0.070 41.920 42.059 -0.115 0.000 1.137 210 L HN 0.037 nan 8.230 nan 0.000 0.470 211 R N 0.168 120.599 120.500 -0.115 0.000 2.285 211 R HA -0.108 4.233 4.340 0.001 0.000 0.213 211 R C 0.433 176.687 176.300 -0.076 0.000 1.068 211 R CA 1.429 57.480 56.100 -0.082 0.000 1.004 211 R CB -0.287 29.973 30.300 -0.066 0.000 0.873 211 R HN 0.345 nan 8.270 nan 0.000 0.467 212 D N 0.016 120.365 120.400 -0.084 0.000 2.513 212 D HA 0.088 4.729 4.640 0.001 0.000 0.222 212 D C -0.070 176.195 176.300 -0.058 0.000 1.210 212 D CA -0.468 53.495 54.000 -0.062 0.000 0.825 212 D CB 0.191 40.959 40.800 -0.053 0.000 1.037 212 D HN -0.042 nan 8.370 nan 0.000 0.506 213 V N 1.555 121.422 119.914 -0.078 0.000 2.530 213 V HA 0.089 4.210 4.120 0.001 0.000 0.282 213 V C 0.888 176.959 176.094 -0.038 0.000 1.048 213 V CA -0.073 62.193 62.300 -0.056 0.000 0.997 213 V CB 1.708 33.489 31.823 -0.070 0.000 0.987 213 V HN 0.033 nan 8.190 nan 0.000 0.477 214 D N 2.575 122.996 120.400 0.035 0.000 2.262 214 D HA 0.091 4.732 4.640 0.001 0.000 0.212 214 D C 0.112 176.575 176.300 0.272 0.000 0.964 214 D CA 1.053 55.145 54.000 0.153 0.000 0.875 214 D CB 0.893 41.747 40.800 0.090 0.000 0.996 214 D HN 0.353 nan 8.370 nan 0.000 0.497 215 V N 0.803 120.816 119.914 0.165 0.000 2.623 215 V HA 0.253 4.374 4.120 0.001 0.000 0.304 215 V C -0.800 175.257 176.094 -0.063 0.000 1.054 215 V CA -1.007 61.355 62.300 0.104 0.000 0.882 215 V CB 2.648 34.545 31.823 0.123 0.000 1.002 215 V HN 0.130 nan 8.190 nan 0.000 0.424 216 C N 7.104 126.343 119.300 -0.102 0.000 2.340 216 C HA 0.773 5.234 4.460 0.001 0.000 0.323 216 C C -0.412 174.469 174.990 -0.182 0.000 1.260 216 C CA -0.381 58.563 59.018 -0.124 0.000 1.464 216 C CB -0.397 27.299 27.740 -0.074 0.000 2.156 216 C HN 0.797 nan 8.230 nan 0.000 0.476 217 I N 5.904 126.362 120.570 -0.187 0.000 2.330 217 I HA 0.321 4.492 4.170 0.001 0.000 0.289 217 I C -0.048 176.009 176.117 -0.100 0.000 1.001 217 I CA 0.076 61.277 61.300 -0.166 0.000 1.193 217 I CB 0.988 38.877 38.000 -0.185 0.000 1.345 217 I HN 0.666 nan 8.210 nan 0.000 0.461 218 N N 3.385 122.037 118.700 -0.080 0.000 2.455 218 N HA 0.300 5.041 4.740 0.001 0.000 0.280 218 N C 0.688 176.176 175.510 -0.037 0.000 1.055 218 N CA -0.217 52.799 53.050 -0.057 0.000 0.961 218 N CB 1.112 39.565 38.487 -0.058 0.000 1.121 218 N HN 0.682 nan 8.380 nan 0.000 0.476 219 T N 0.310 114.842 114.554 -0.037 0.000 3.003 219 T HA 0.309 4.660 4.350 0.001 0.000 0.261 219 T C 0.716 175.399 174.700 -0.028 0.000 1.003 219 T CA -0.156 61.929 62.100 -0.024 0.000 0.917 219 T CB -0.318 68.537 68.868 -0.022 0.000 1.084 219 T HN 0.364 nan 8.240 nan 0.000 0.522 220 I N 4.047 124.592 120.570 -0.041 0.000 2.471 220 I HA 0.269 4.440 4.170 0.001 0.000 0.286 220 I C -2.112 173.987 176.117 -0.030 0.000 1.079 220 I CA -2.434 58.839 61.300 -0.044 0.000 1.398 220 I CB 1.099 39.062 38.000 -0.062 0.000 1.403 220 I HN -0.016 nan 8.210 nan 0.000 0.530 221 P HA 0.345 nan 4.420 nan 0.000 0.219 221 P C -0.781 176.512 177.300 -0.013 0.000 1.832 221 P CA 0.047 63.142 63.100 -0.009 0.000 1.014 221 P CB 0.285 31.983 31.700 -0.003 0.000 1.939 222 A N 1.790 124.598 122.820 -0.021 0.000 2.583 222 A HA 0.376 4.697 4.320 0.001 0.000 0.292 222 A C -1.477 176.085 177.584 -0.038 0.000 1.045 222 A CA -0.754 51.268 52.037 -0.024 0.000 0.672 222 A CB 0.482 19.466 19.000 -0.027 0.000 1.283 222 A HN 0.205 nan 8.150 nan 0.000 0.419 223 L N 2.322 123.522 121.223 -0.038 0.000 2.623 223 L HA 0.368 4.709 4.340 0.001 0.000 0.281 223 L C 0.994 177.830 176.870 -0.058 0.000 1.150 223 L CA 1.083 55.890 54.840 -0.056 0.000 0.965 223 L CB 0.190 42.220 42.059 -0.048 0.000 1.303 223 L HN 1.106 nan 8.230 nan 0.000 0.467 224 V N 2.312 122.185 119.914 -0.068 0.000 3.307 224 V HA 0.243 4.363 4.120 0.001 0.000 0.244 224 V C 0.661 176.721 176.094 -0.058 0.000 1.196 224 V CA 0.201 62.468 62.300 -0.054 0.000 1.132 224 V CB 0.247 32.041 31.823 -0.049 0.000 0.875 224 V HN 0.259 nan 8.190 nan 0.000 0.468 225 V N 4.346 124.206 119.914 -0.090 0.000 2.162 225 V HA 0.324 4.445 4.120 0.001 0.000 0.255 225 V C 0.971 176.999 176.094 -0.109 0.000 1.304 225 V CA 0.586 62.829 62.300 -0.095 0.000 1.198 225 V CB -0.887 30.861 31.823 -0.124 0.000 1.333 225 V HN 0.747 nan 8.190 nan 0.000 0.493 226 T N 0.501 115.002 114.554 -0.089 0.000 2.770 226 T HA 0.532 4.883 4.350 0.001 0.000 0.281 226 T C 1.612 176.231 174.700 -0.135 0.000 0.981 226 T CA 0.137 62.173 62.100 -0.107 0.000 0.955 226 T CB 1.578 70.385 68.868 -0.101 0.000 1.060 226 T HN 0.414 nan 8.240 nan 0.000 0.531 227 A N 1.045 123.717 122.820 -0.247 0.000 1.883 227 A HA -0.145 4.176 4.320 0.001 0.000 0.217 227 A C 2.399 179.700 177.584 -0.473 0.000 1.186 227 A CA 1.663 53.329 52.037 -0.617 0.000 0.624 227 A CB -1.213 17.225 19.000 -0.936 0.000 0.822 227 A HN 0.862 nan 8.150 nan 0.000 0.444 228 N N -0.092 118.438 118.700 -0.283 0.000 2.244 228 N HA -0.102 4.639 4.740 0.001 0.000 0.183 228 N C 1.743 177.199 175.510 -0.091 0.000 1.016 228 N CA 1.484 54.435 53.050 -0.166 0.000 0.866 228 N CB -0.256 38.162 38.487 -0.116 0.000 0.980 228 N HN 0.289 nan 8.380 nan 0.000 0.430 229 V N 1.694 121.561 119.914 -0.078 0.000 2.244 229 V HA -0.158 3.962 4.120 0.001 0.000 0.244 229 V C 2.490 178.576 176.094 -0.014 0.000 1.042 229 V CA 1.084 63.359 62.300 -0.041 0.000 1.006 229 V CB -0.532 31.269 31.823 -0.036 0.000 0.641 229 V HN 0.208 nan 8.190 nan 0.000 0.446 230 L N 0.347 121.577 121.223 0.013 0.000 2.043 230 L HA -0.243 4.098 4.340 0.001 0.000 0.212 230 L C 2.672 179.629 176.870 0.145 0.000 1.075 230 L CA 1.742 56.642 54.840 0.100 0.000 0.752 230 L CB -0.793 41.409 42.059 0.239 0.000 0.891 230 L HN 0.396 nan 8.230 nan 0.000 0.432 231 A N -1.255 121.661 122.820 0.159 0.000 2.019 231 A HA -0.102 4.219 4.320 0.001 0.000 0.219 231 A C 1.366 178.989 177.584 0.064 0.000 1.164 231 A CA 1.187 53.323 52.037 0.166 0.000 0.644 231 A CB -0.214 18.845 19.000 0.097 0.000 0.805 231 A HN 0.296 nan 8.150 nan 0.000 0.449 235 S N 0.158 115.798 115.700 -0.101 0.000 2.440 235 S HA -0.177 4.294 4.470 0.001 0.000 0.238 235 S C 1.284 175.889 174.600 0.008 0.000 1.010 235 S CA 1.696 59.882 58.200 -0.023 0.000 0.972 235 S CB -0.376 62.847 63.200 0.039 0.000 0.774 235 S HN 0.665 nan 8.310 nan 0.000 0.501 236 H N -0.836 118.275 119.070 0.069 0.000 2.551 236 H HA 0.255 4.812 4.556 0.002 0.000 0.271 236 H C -0.032 175.408 175.328 0.187 0.000 0.984 236 H CA 0.171 56.292 56.048 0.122 0.000 1.164 236 H CB -0.999 28.844 29.762 0.135 0.000 1.437 236 H HN 0.175 nan 8.280 nan 0.000 0.550 237 T N 2.559 116.992 114.554 -0.201 0.000 2.940 237 T HA 0.053 4.404 4.350 0.001 0.000 0.309 237 T C -0.575 174.265 174.700 0.232 0.000 1.056 237 T CA 0.024 62.118 62.100 -0.010 0.000 1.137 237 T CB 0.506 69.322 68.868 -0.085 0.000 0.976 237 T HN 0.233 nan 8.240 nan 0.000 0.547 238 F N 3.952 123.969 119.950 0.111 0.000 2.402 238 F HA 0.532 5.059 4.527 0.001 0.000 0.355 238 F C -0.838 174.990 175.800 0.047 0.000 1.123 238 F CA -1.837 56.215 58.000 0.086 0.000 1.021 238 F CB 0.728 39.799 39.000 0.118 0.000 1.160 238 F HN 0.235 nan 8.300 nan 0.000 0.451 239 V N 8.152 128.030 119.914 -0.060 0.000 2.350 239 V HA 0.357 4.478 4.120 0.001 0.000 0.276 239 V C 0.154 176.003 176.094 -0.409 0.000 1.028 239 V CA -0.565 61.611 62.300 -0.207 0.000 0.860 239 V CB 1.279 33.067 31.823 -0.058 0.000 0.990 239 V HN 0.564 nan 8.190 nan 0.000 0.453 240 I N 4.161 124.450 120.570 -0.468 0.000 2.328 240 I HA 0.338 4.508 4.170 0.001 0.000 0.287 240 I C -0.430 175.604 176.117 -0.138 0.000 1.012 240 I CA -0.267 60.808 61.300 -0.376 0.000 1.195 240 I CB 1.417 39.166 38.000 -0.418 0.000 1.350 240 I HN 0.493 nan 8.210 nan 0.000 0.464 241 D N 7.159 127.550 120.400 -0.016 0.000 2.412 241 D HA 0.279 4.920 4.640 0.001 0.000 0.224 241 D C 0.576 176.906 176.300 0.052 0.000 1.093 241 D CA -0.135 53.897 54.000 0.054 0.000 0.850 241 D CB 1.390 42.315 40.800 0.207 0.000 1.046 241 D HN 0.446 nan 8.370 nan 0.000 0.507 242 L N 2.009 123.245 121.223 0.022 0.000 2.529 242 L HA 0.282 4.622 4.340 0.001 0.000 0.223 242 L C 1.228 178.115 176.870 0.029 0.000 1.113 242 L CA -0.176 54.678 54.840 0.024 0.000 0.861 242 L CB -0.029 42.040 42.059 0.017 0.000 1.012 242 L HN 0.320 nan 8.230 nan 0.000 0.461 243 A N 0.223 123.063 122.820 0.033 0.000 2.445 243 A HA 0.245 4.566 4.320 0.001 0.000 0.242 243 A C 0.647 178.257 177.584 0.044 0.000 1.075 243 A CA -0.028 52.027 52.037 0.030 0.000 0.777 243 A CB 0.198 19.212 19.000 0.023 0.000 1.013 243 A HN 0.179 nan 8.150 nan 0.000 0.493 244 S N 1.195 116.915 115.700 0.033 0.000 2.560 244 S HA 0.427 4.898 4.470 0.001 0.000 0.284 244 S C 1.024 175.651 174.600 0.045 0.000 1.327 244 S CA 0.218 58.439 58.200 0.034 0.000 1.055 244 S CB 0.231 63.447 63.200 0.027 0.000 0.868 244 S HN 1.134 nan 8.310 nan 0.000 0.506 245 K N 3.599 124.023 120.400 0.040 0.000 2.569 245 K HA 0.003 4.324 4.320 0.001 0.000 0.280 245 K C -1.453 175.177 176.600 0.050 0.000 0.984 245 K CA -0.153 56.161 56.287 0.045 0.000 1.064 245 K CB -1.188 31.324 32.500 0.019 0.000 0.866 245 K HN 0.647 nan 8.250 nan 0.000 0.492 246 P HA 0.164 nan 4.420 nan 0.000 0.255 246 P C 0.855 178.281 177.300 0.211 0.000 1.301 246 P CA 0.979 64.150 63.100 0.117 0.000 0.817 246 P CB -0.284 31.483 31.700 0.110 0.000 1.259 247 G N 0.270 109.158 108.800 0.146 0.000 2.542 247 G HA2 -0.060 3.901 3.960 0.001 0.000 0.235 247 G HA3 -0.060 3.901 3.960 0.001 0.000 0.235 247 G C 0.312 175.249 174.900 0.061 0.000 1.286 247 G CA -0.357 44.832 45.100 0.148 0.000 0.904 247 G HN 0.455 nan 8.290 nan 0.000 0.577 248 G N -0.977 107.818 108.800 -0.009 0.000 4.424 248 G HA2 0.596 4.557 3.960 0.001 0.000 0.287 248 G HA3 0.596 4.557 3.960 0.001 0.000 0.287 248 G C -0.066 174.719 174.900 -0.190 0.000 1.023 248 G CA 1.305 46.357 45.100 -0.079 0.000 0.790 248 G HN 1.105 nan 8.290 nan 0.000 0.468 249 T N 0.071 114.391 114.554 -0.390 0.000 2.876 249 T HA 0.306 4.657 4.350 0.001 0.000 0.289 249 T C -1.310 173.002 174.700 -0.647 0.000 1.014 249 T CA -0.509 61.214 62.100 -0.628 0.000 0.986 249 T CB 2.444 70.684 68.868 -1.048 0.000 1.021 249 T HN -0.028 nan 8.240 nan 0.000 0.458 250 D N 1.905 122.093 120.400 -0.354 0.000 2.508 250 D HA 0.162 4.803 4.640 0.001 0.000 0.224 250 D C 0.453 176.695 176.300 -0.097 0.000 1.171 250 D CA -0.607 53.303 54.000 -0.150 0.000 1.006 250 D CB -0.296 40.483 40.800 -0.034 0.000 1.073 250 D HN 0.359 nan 8.370 nan 0.000 0.513 251 F N 1.625 121.607 119.950 0.053 0.000 2.269 251 F HA -0.130 4.398 4.527 0.001 0.000 0.301 251 F C 2.777 178.604 175.800 0.044 0.000 1.082 251 F CA 1.340 59.365 58.000 0.041 0.000 1.360 251 F CB -0.576 38.438 39.000 0.023 0.000 1.041 251 F HN 0.359 nan 8.300 nan 0.000 0.512 252 R N -0.528 120.100 120.500 0.214 0.000 2.073 252 R HA -0.144 4.197 4.340 0.001 0.000 0.229 252 R C 2.066 178.439 176.300 0.122 0.000 1.120 252 R CA 1.653 57.841 56.100 0.146 0.000 0.967 252 R CB -2.135 28.238 30.300 0.123 0.000 0.862 252 R HN 0.478 nan 8.270 nan 0.000 0.436 253 Y N 0.894 121.213 120.300 0.031 0.000 2.263 253 Y HA 0.113 4.663 4.550 0.001 0.000 0.292 253 Y C 2.774 178.685 175.900 0.017 0.000 1.130 253 Y CA 0.929 59.036 58.100 0.012 0.000 1.179 253 Y CB -0.387 38.067 38.460 -0.011 0.000 0.998 253 Y HN 0.376 nan 8.280 nan 0.000 0.532 254 A N 0.247 123.097 122.820 0.049 0.000 1.865 254 A HA -0.281 4.040 4.320 0.001 0.000 0.217 254 A C 2.214 179.763 177.584 -0.058 0.000 1.191 254 A CA 2.027 54.064 52.037 0.001 0.000 0.623 254 A CB -1.013 18.034 19.000 0.078 0.000 0.826 254 A HN 0.625 nan 8.150 nan 0.000 0.444 255 E N -0.189 120.011 120.200 -0.001 0.000 2.085 255 E HA -0.246 4.105 4.350 0.001 0.000 0.194 255 E C 2.334 178.888 176.600 -0.078 0.000 0.994 255 E CA 2.071 58.467 56.400 -0.007 0.000 0.801 255 E CB -0.260 29.462 29.700 0.035 0.000 0.743 255 E HN 0.554 nan 8.360 nan 0.000 0.453 256 K N 1.303 121.615 120.400 -0.146 0.000 2.097 256 K HA -0.166 4.154 4.320 0.001 0.000 0.206 256 K C 2.008 178.453 176.600 -0.259 0.000 1.049 256 K CA 1.788 57.958 56.287 -0.196 0.000 0.933 256 K CB -0.839 31.522 32.500 -0.232 0.000 0.717 256 K HN 0.433 nan 8.250 nan 0.000 0.442 257 R N -1.305 118.960 120.500 -0.391 0.000 2.388 257 R HA 0.318 4.658 4.340 0.001 0.000 0.247 257 R C 1.210 177.425 176.300 -0.141 0.000 0.931 257 R CA 0.538 56.459 56.100 -0.298 0.000 1.082 257 R CB -0.481 29.574 30.300 -0.409 0.000 1.135 257 R HN 0.465 nan 8.270 nan 0.000 0.525 258 G N 1.236 109.974 108.800 -0.104 0.000 2.160 258 G HA2 -0.212 3.748 3.960 0.001 0.000 0.251 258 G HA3 -0.212 3.748 3.960 0.001 0.000 0.251 258 G C -0.077 174.819 174.900 -0.007 0.000 1.008 258 G CA 0.134 45.211 45.100 -0.039 0.000 0.724 258 G HN 0.294 nan 8.290 nan 0.000 0.514 259 I N 0.498 121.061 120.570 -0.010 0.000 2.371 259 I HA 0.225 4.396 4.170 0.001 0.000 0.290 259 I C 0.896 177.062 176.117 0.081 0.000 1.028 259 I CA -0.646 60.676 61.300 0.036 0.000 1.345 259 I CB 1.360 39.379 38.000 0.031 0.000 1.407 259 I HN 0.163 nan 8.210 nan 0.000 0.501 260 K N 5.846 126.320 120.400 0.123 0.000 2.338 260 K HA 0.475 4.796 4.320 0.001 0.000 0.290 260 K C -0.624 176.146 176.600 0.284 0.000 1.069 260 K CA -0.193 56.197 56.287 0.171 0.000 0.941 260 K CB 0.450 33.025 32.500 0.125 0.000 1.023 260 K HN 0.786 nan 8.250 nan 0.000 0.477 261 A N 5.720 128.687 122.820 0.246 0.000 2.374 261 A HA 0.595 4.916 4.320 0.001 0.000 0.305 261 A C -1.322 176.435 177.584 0.288 0.000 1.053 261 A CA -0.863 51.340 52.037 0.276 0.000 0.726 261 A CB 0.843 20.016 19.000 0.287 0.000 1.229 261 A HN 0.697 nan 8.150 nan 0.000 0.431 262 L N 2.216 123.571 121.223 0.219 0.000 2.386 262 L HA 0.509 4.850 4.340 0.001 0.000 0.271 262 L C -0.996 175.915 176.870 0.069 0.000 0.993 262 L CA -0.931 53.957 54.840 0.080 0.000 0.819 262 L CB 2.060 44.155 42.059 0.061 0.000 1.294 262 L HN 0.654 nan 8.230 nan 0.000 0.414 263 L N 4.195 125.349 121.223 -0.115 0.000 2.261 263 L HA 0.401 4.741 4.340 0.001 0.000 0.289 263 L C -0.536 176.307 176.870 -0.044 0.000 1.059 263 L CA 0.058 54.861 54.840 -0.061 0.000 0.816 263 L CB 1.168 43.074 42.059 -0.255 0.000 1.191 263 L HN 0.323 nan 8.230 nan 0.000 0.431 264 V N 7.785 127.701 119.914 0.003 0.000 2.235 264 V HA 0.418 4.538 4.120 0.001 0.000 0.266 264 V C -1.937 174.167 176.094 0.016 0.000 1.055 264 V CA -0.963 61.342 62.300 0.008 0.000 0.844 264 V CB 0.447 32.283 31.823 0.022 0.000 1.097 264 V HN 0.704 nan 8.190 nan 0.000 0.453 265 P HA 0.458 nan 4.420 nan 0.000 0.283 265 P C 0.769 178.079 177.300 0.017 0.000 1.278 265 P CA 0.153 63.261 63.100 0.015 0.000 0.834 265 P CB 1.597 33.301 31.700 0.007 0.000 1.150 266 G N -0.199 108.615 108.800 0.022 0.000 2.153 266 G HA2 -0.289 3.672 3.960 0.001 0.000 0.252 266 G HA3 -0.289 3.672 3.960 0.001 0.000 0.252 266 G C 0.871 175.788 174.900 0.029 0.000 0.994 266 G CA 0.431 45.546 45.100 0.024 0.000 0.698 266 G HN 0.464 nan 8.290 nan 0.000 0.521 267 L N -0.090 121.154 121.223 0.035 0.000 2.043 267 L HA -0.106 4.235 4.340 0.001 0.000 0.212 267 L C 0.480 177.374 176.870 0.040 0.000 1.075 267 L CA 2.319 57.184 54.840 0.041 0.000 0.752 267 L CB -1.071 41.018 42.059 0.049 0.000 0.891 267 L HN 0.241 nan 8.230 nan 0.000 0.432 268 P HA -0.124 nan 4.420 nan 0.000 0.218 268 P C 1.467 178.792 177.300 0.042 0.000 1.149 268 P CA 1.603 64.728 63.100 0.043 0.000 0.817 268 P CB -0.133 31.595 31.700 0.046 0.000 0.785 269 G N -1.074 107.751 108.800 0.041 0.000 2.511 269 G HA2 -0.130 3.831 3.960 0.001 0.000 0.217 269 G HA3 -0.130 3.831 3.960 0.001 0.000 0.217 269 G C 1.401 176.323 174.900 0.036 0.000 1.133 269 G CA 0.279 45.406 45.100 0.044 0.000 0.792 269 G HN 0.243 nan 8.290 nan 0.000 0.539 270 I N 0.381 120.969 120.570 0.030 0.000 2.494 270 I HA -0.010 4.161 4.170 0.001 0.000 0.250 270 I C 2.542 178.676 176.117 0.029 0.000 1.112 270 I CA 0.719 62.034 61.300 0.024 0.000 1.438 270 I CB 0.373 38.388 38.000 0.024 0.000 1.111 270 I HN 0.140 nan 8.210 nan 0.000 0.431 271 V N -2.550 117.383 119.914 0.033 0.000 3.431 271 V HA 0.465 4.586 4.120 0.001 0.000 0.253 271 V C 1.003 177.115 176.094 0.030 0.000 1.184 271 V CA 0.548 62.866 62.300 0.031 0.000 1.104 271 V CB 0.285 32.127 31.823 0.032 0.000 0.799 271 V HN 0.196 nan 8.190 nan 0.000 0.462 272 A N 0.865 123.705 122.820 0.034 0.000 3.292 272 A HA 0.601 4.922 4.320 0.001 0.000 0.231 272 A C -1.357 176.249 177.584 0.036 0.000 0.952 272 A CA -0.272 51.785 52.037 0.032 0.000 1.044 272 A CB 0.086 19.104 19.000 0.031 0.000 1.236 272 A HN 0.354 nan 8.150 nan 0.000 0.525 273 P HA -0.201 nan 4.420 nan 0.000 0.218 273 P C 1.355 178.682 177.300 0.045 0.000 1.149 273 P CA 1.173 64.305 63.100 0.052 0.000 0.817 273 P CB 0.305 32.047 31.700 0.071 0.000 0.785 274 K N -0.221 120.202 120.400 0.038 0.000 2.001 274 K HA -0.075 4.245 4.320 0.001 0.000 0.208 274 K C 2.024 178.630 176.600 0.011 0.000 1.048 274 K CA 1.851 58.154 56.287 0.027 0.000 0.932 274 K CB -0.574 31.942 32.500 0.027 0.000 0.715 274 K HN -0.038 nan 8.250 nan 0.000 0.437 275 T N 0.863 115.424 114.554 0.011 0.000 2.652 275 T HA -0.148 4.203 4.350 0.001 0.000 0.267 275 T C 1.913 176.610 174.700 -0.005 0.000 1.039 275 T CA 1.512 63.611 62.100 -0.001 0.000 1.153 275 T CB -0.384 68.489 68.868 0.008 0.000 0.863 275 T HN 0.424 nan 8.240 nan 0.000 0.428 276 A N 1.293 124.121 122.820 0.013 0.000 1.898 276 A HA 0.167 4.487 4.320 0.001 0.000 0.216 276 A C 2.633 180.221 177.584 0.006 0.000 1.181 276 A CA 1.766 53.814 52.037 0.019 0.000 0.620 276 A CB -1.298 17.724 19.000 0.035 0.000 0.819 276 A HN 0.517 nan 8.150 nan 0.000 0.442 277 G N -0.717 108.088 108.800 0.007 0.000 2.408 277 G HA2 -0.186 3.775 3.960 0.001 0.000 0.217 277 G HA3 -0.186 3.775 3.960 0.001 0.000 0.217 277 G C 1.758 176.636 174.900 -0.036 0.000 1.150 277 G CA 0.764 45.861 45.100 -0.005 0.000 0.776 277 G HN 0.543 nan 8.290 nan 0.000 0.542 278 R N -0.331 120.145 120.500 -0.039 0.000 2.115 278 R HA 0.143 4.484 4.340 0.001 0.000 0.230 278 R C 2.498 178.749 176.300 -0.082 0.000 1.111 278 R CA 0.612 56.675 56.100 -0.060 0.000 0.976 278 R CB -0.279 29.991 30.300 -0.049 0.000 0.870 278 R HN 0.370 nan 8.270 nan 0.000 0.445 279 I N 0.814 121.337 120.570 -0.078 0.000 2.226 279 I HA -0.294 3.877 4.170 0.001 0.000 0.245 279 I C 2.089 178.160 176.117 -0.076 0.000 1.100 279 I CA 1.338 62.578 61.300 -0.099 0.000 1.374 279 I CB -0.146 37.798 38.000 -0.093 0.000 1.057 279 I HN 0.156 nan 8.210 nan 0.000 0.413 280 L N 0.232 121.422 121.223 -0.056 0.000 2.056 280 L HA -0.153 4.188 4.340 0.001 0.000 0.207 280 L C 2.849 179.656 176.870 -0.106 0.000 1.078 280 L CA 1.157 55.962 54.840 -0.058 0.000 0.749 280 L CB -0.769 41.269 42.059 -0.036 0.000 0.901 280 L HN 0.216 nan 8.230 nan 0.000 0.433 281 A N 0.095 122.844 122.820 -0.118 0.000 1.877 281 A HA -0.242 4.079 4.320 0.001 0.000 0.216 281 A C 1.948 179.410 177.584 -0.202 0.000 1.186 281 A CA 2.033 53.969 52.037 -0.168 0.000 0.620 281 A CB -0.556 18.350 19.000 -0.156 0.000 0.822 281 A HN 0.342 nan 8.150 nan 0.000 0.443 282 D N -0.652 119.651 120.400 -0.162 0.000 2.123 282 D HA -0.127 4.513 4.640 0.001 0.000 0.196 282 D C 1.984 178.196 176.300 -0.146 0.000 0.992 282 D CA 1.535 55.441 54.000 -0.158 0.000 0.833 282 D CB -0.562 40.168 40.800 -0.117 0.000 0.954 282 D HN 0.212 nan 8.370 nan 0.000 0.455 283 V N 0.429 120.272 119.914 -0.119 0.000 2.548 283 V HA -0.124 3.997 4.120 0.001 0.000 0.249 283 V C 2.307 178.317 176.094 -0.139 0.000 1.055 283 V CA 0.967 63.213 62.300 -0.090 0.000 1.065 283 V CB -0.181 31.617 31.823 -0.042 0.000 0.681 283 V HN 0.135 nan 8.190 nan 0.000 0.462 284 L N -0.853 120.248 121.223 -0.203 0.000 2.056 284 L HA -0.100 4.241 4.340 0.001 0.000 0.207 284 L C 2.515 179.214 176.870 -0.286 0.000 1.078 284 L CA 1.266 55.919 54.840 -0.312 0.000 0.749 284 L CB -0.525 41.331 42.059 -0.338 0.000 0.901 284 L HN 0.206 nan 8.230 nan 0.000 0.433 285 V N 0.552 120.295 119.914 -0.286 0.000 2.332 285 V HA -0.345 3.776 4.120 0.001 0.000 0.248 285 V C 3.086 179.070 176.094 -0.183 0.000 1.055 285 V CA 2.453 64.559 62.300 -0.324 0.000 1.038 285 V CB -0.875 30.609 31.823 -0.564 0.000 0.651 285 V HN 0.567 nan 8.190 nan 0.000 0.450 286 K N -0.321 119.996 120.400 -0.138 0.000 2.057 286 K HA -0.067 4.254 4.320 0.001 0.000 0.206 286 K C 1.986 178.567 176.600 -0.033 0.000 1.050 286 K CA 1.785 58.036 56.287 -0.060 0.000 0.935 286 K CB -0.845 31.631 32.500 -0.040 0.000 0.715 286 K HN 0.519 nan 8.250 nan 0.000 0.439 287 L N 0.018 121.211 121.223 -0.049 0.000 2.093 287 L HA -0.006 4.335 4.340 0.001 0.000 0.208 287 L C 2.660 179.555 176.870 0.041 0.000 1.085 287 L CA 0.789 55.641 54.840 0.019 0.000 0.755 287 L CB -0.247 41.840 42.059 0.047 0.000 0.904 287 L HN 0.246 nan 8.230 nan 0.000 0.435 288 L N -0.529 120.666 121.223 -0.046 0.000 2.313 288 L HA -0.035 4.306 4.340 0.001 0.000 0.214 288 L C 2.359 179.242 176.870 0.021 0.000 1.119 288 L CA 0.542 55.378 54.840 -0.007 0.000 0.809 288 L CB -0.407 41.601 42.059 -0.085 0.000 0.933 288 L HN 0.179 nan 8.230 nan 0.000 0.449 289 A N -0.805 122.020 122.820 0.008 0.000 2.278 289 A HA 0.093 4.413 4.320 0.001 0.000 0.212 289 A C 0.809 178.411 177.584 0.030 0.000 1.213 289 A CA -0.024 52.028 52.037 0.026 0.000 0.840 289 A CB -0.197 18.822 19.000 0.032 0.000 0.866 289 A HN 0.310 nan 8.150 nan 0.000 0.489 290 E N 0.000 120.222 120.200 0.036 0.000 2.725 290 E HA 0.000 4.351 4.350 0.001 0.000 0.291 290 E CA 0.000 56.422 56.400 0.036 0.000 0.976 290 E CB 0.000 29.728 29.700 0.047 0.000 0.812 290 E HN 0.000 nan 8.360 nan 0.000 0.440