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 3p52_1_B DATA FIRST_RESID 2 DATA SEQUENCE DWQKITEKXC DFIQEKVKNS QSQGVVLGLS GGIDSALVAT LCKRALKENV DATA SEQUENCE FALLXPTQIS NKANLEDALR LCADLNLEYK IIEIQSILDA FIKQSENTTL DATA SEQUENCE VSLGNFAARI RXSLLYDYSA LKNSLVIGTS NKSELLLGYG TIYGDLACAF DATA SEQUENCE NPIGSLYKSE IYALAKYLNL HENFIKKXXX XXXXXXXXXX XXXGFSYTKI DATA SEQUENCE DEGLKALETN DEKLLRTLDP SLIAXLKNRX QKNAFKGKXP EILE 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.017 176.300 -0.472 0.000 2.045 2 D CA 0.000 53.714 54.000 -0.477 0.000 0.868 2 D CB 0.000 40.653 40.800 -0.246 0.000 0.688 3 W N 1.621 122.688 121.300 -0.389 0.000 2.363 3 W HA -0.091 4.568 4.660 -0.002 0.000 0.296 3 W C 2.387 178.524 176.519 -0.635 0.000 1.212 3 W CA 0.503 57.465 57.345 -0.637 0.000 1.260 3 W CB 0.017 28.785 29.460 -1.154 0.000 1.131 3 W HN 0.459 nan 8.180 nan 0.000 0.530 4 Q N 1.401 120.978 119.800 -0.373 0.000 2.096 4 Q HA -0.277 4.063 4.340 -0.000 0.000 0.204 4 Q C 2.295 178.295 176.000 0.001 0.000 0.982 4 Q CA 1.813 57.587 55.803 -0.050 0.000 0.850 4 Q CB -0.242 28.538 28.738 0.071 0.000 0.901 4 Q HN 0.256 nan 8.270 nan 0.000 0.422 5 K N 0.053 120.425 120.400 -0.046 0.000 2.103 5 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 5 K C 2.049 178.644 176.600 -0.008 0.000 1.052 5 K CA 0.818 57.090 56.287 -0.024 0.000 0.945 5 K CB -0.040 32.430 32.500 -0.050 0.000 0.722 5 K HN 0.252 nan 8.250 nan 0.000 0.443 6 I N 0.860 121.420 120.570 -0.015 0.000 2.226 6 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 6 I C 2.051 178.208 176.117 0.067 0.000 1.100 6 I CA 1.365 62.685 61.300 0.034 0.000 1.374 6 I CB -0.262 37.795 38.000 0.095 0.000 1.057 6 I HN 0.252 nan 8.210 nan 0.000 0.413 7 T N -0.218 114.388 114.554 0.088 0.000 2.652 7 T HA -0.267 4.083 4.350 -0.000 0.000 0.267 7 T C 1.823 176.578 174.700 0.092 0.000 1.039 7 T CA 1.584 63.750 62.100 0.110 0.000 1.153 7 T CB -0.269 68.706 68.868 0.178 0.000 0.863 7 T HN 0.383 nan 8.240 nan 0.000 0.428 8 E N 0.616 120.864 120.200 0.081 0.000 2.153 8 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 8 E C 1.228 177.868 176.600 0.066 0.000 0.988 8 E CA 0.654 57.096 56.400 0.070 0.000 0.811 8 E CB 0.103 29.838 29.700 0.058 0.000 0.746 8 E HN 0.340 nan 8.360 nan 0.000 0.466 12 D N 1.300 121.760 120.400 0.099 0.000 2.106 12 D HA -0.136 4.504 4.640 -0.000 0.000 0.191 12 D C 1.487 177.837 176.300 0.084 0.000 0.997 12 D CA 1.653 55.699 54.000 0.077 0.000 0.834 12 D CB -0.417 40.429 40.800 0.077 0.000 0.956 12 D HN 0.481 nan 8.370 nan 0.000 0.448 13 F N 1.233 121.173 119.950 -0.018 0.000 2.065 13 F HA -0.202 4.325 4.527 0.000 0.000 0.298 13 F C 2.237 177.975 175.800 -0.103 0.000 1.112 13 F CA 1.274 59.244 58.000 -0.050 0.000 1.212 13 F CB -0.472 38.523 39.000 -0.008 0.000 0.975 13 F HN -0.089 nan 8.300 nan 0.000 0.476 14 I N 0.086 120.648 120.570 -0.014 0.000 2.179 14 I HA -0.351 3.819 4.170 -0.000 0.000 0.242 14 I C 2.472 178.490 176.117 -0.165 0.000 1.088 14 I CA 1.692 62.951 61.300 -0.068 0.000 1.357 14 I CB -0.665 37.443 38.000 0.179 0.000 1.051 14 I HN 0.240 nan 8.210 nan 0.000 0.409 15 Q N 0.283 120.035 119.800 -0.080 0.000 2.135 15 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 15 Q C 2.124 178.038 176.000 -0.143 0.000 0.981 15 Q CA 1.628 57.385 55.803 -0.077 0.000 0.856 15 Q CB -0.125 28.596 28.738 -0.029 0.000 0.902 15 Q HN 0.503 nan 8.270 nan 0.000 0.425 16 E N 0.048 120.131 120.200 -0.195 0.000 2.153 16 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 16 E C 1.744 178.144 176.600 -0.334 0.000 0.988 16 E CA 0.708 56.974 56.400 -0.223 0.000 0.811 16 E CB 0.254 29.837 29.700 -0.196 0.000 0.746 16 E HN 0.102 nan 8.360 nan 0.000 0.466 17 K N -0.005 120.061 120.400 -0.556 0.000 2.167 17 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 17 K C 2.030 178.426 176.600 -0.340 0.000 1.052 17 K CA 0.578 56.476 56.287 -0.648 0.000 0.956 17 K CB -0.071 31.570 32.500 -1.432 0.000 0.735 17 K HN 0.079 nan 8.250 nan 0.000 0.451 18 V N 1.557 121.331 119.914 -0.233 0.000 2.535 18 V HA -0.070 4.050 4.120 -0.000 0.000 0.246 18 V C 2.489 178.536 176.094 -0.079 0.000 1.045 18 V CA 1.104 63.346 62.300 -0.098 0.000 1.058 18 V CB -0.287 31.513 31.823 -0.039 0.000 0.689 18 V HN 0.249 nan 8.190 nan 0.000 0.461 19 K N 0.670 121.014 120.400 -0.092 0.000 2.057 19 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 19 K C 1.584 178.144 176.600 -0.068 0.000 1.049 19 K CA 1.442 57.688 56.287 -0.067 0.000 0.931 19 K CB -0.192 32.270 32.500 -0.063 0.000 0.714 19 K HN 0.370 nan 8.250 nan 0.000 0.440 20 N N 0.806 119.448 118.700 -0.096 0.000 2.449 20 N HA -0.031 4.709 4.740 -0.000 0.000 0.191 20 N C -0.123 175.347 175.510 -0.067 0.000 1.161 20 N CA 0.168 53.169 53.050 -0.081 0.000 0.863 20 N CB 0.516 38.943 38.487 -0.100 0.000 0.980 20 N HN 0.026 nan 8.380 nan 0.000 0.458 21 S N -0.667 114.996 115.700 -0.061 0.000 2.648 21 S HA 0.276 4.746 4.470 -0.000 0.000 0.305 21 S C 0.941 175.529 174.600 -0.020 0.000 1.094 21 S CA -0.550 57.629 58.200 -0.036 0.000 0.983 21 S CB 1.626 64.807 63.200 -0.031 0.000 1.101 21 S HN 0.052 nan 8.310 nan 0.000 0.514 22 Q N 0.647 120.442 119.800 -0.007 0.000 2.364 22 Q HA 0.067 4.407 4.340 -0.000 0.000 0.207 22 Q C 0.218 176.217 176.000 -0.001 0.000 0.970 22 Q CA 0.514 56.315 55.803 -0.003 0.000 0.888 22 Q CB 0.014 28.753 28.738 0.002 0.000 0.951 22 Q HN 0.445 nan 8.270 nan 0.000 0.469 23 S N 1.023 116.725 115.700 0.004 0.000 2.572 23 S HA 0.023 4.493 4.470 -0.000 0.000 0.279 23 S C 0.959 175.562 174.600 0.005 0.000 1.341 23 S CA -0.251 57.954 58.200 0.009 0.000 1.043 23 S CB 0.858 64.074 63.200 0.027 0.000 0.887 23 S HN 0.242 nan 8.310 nan 0.000 0.516 24 Q N 0.782 120.585 119.800 0.006 0.000 2.398 24 Q HA 0.213 4.553 4.340 -0.000 0.000 0.204 24 Q C 0.964 176.975 176.000 0.017 0.000 0.932 24 Q CA 0.307 56.114 55.803 0.005 0.000 0.916 24 Q CB 0.452 29.189 28.738 -0.001 0.000 1.024 24 Q HN 0.849 nan 8.270 nan 0.000 0.504 25 G N -0.065 108.753 108.800 0.031 0.000 2.428 25 G HA2 0.411 4.371 3.960 -0.000 0.000 0.305 25 G HA3 0.411 4.371 3.960 -0.000 0.000 0.305 25 G C -1.441 173.502 174.900 0.071 0.000 1.260 25 G CA -0.106 45.025 45.100 0.051 0.000 0.853 25 G HN 0.065 nan 8.290 nan 0.000 0.480 26 V N -2.779 117.183 119.914 0.079 0.000 3.126 26 V HA 0.936 5.056 4.120 -0.000 0.000 0.314 26 V C -0.712 175.421 176.094 0.064 0.000 1.138 26 V CA -1.039 61.297 62.300 0.060 0.000 1.034 26 V CB 1.426 33.276 31.823 0.046 0.000 1.075 26 V HN 1.592 nan 8.190 nan 0.000 0.442 27 V N 3.255 123.181 119.914 0.021 0.000 2.841 27 V HA 0.813 4.933 4.120 -0.000 0.000 0.310 27 V C -0.880 175.191 176.094 -0.038 0.000 1.090 27 V CA -0.378 61.961 62.300 0.064 0.000 0.930 27 V CB 1.785 33.707 31.823 0.166 0.000 1.014 27 V HN 1.274 nan 8.190 nan 0.000 0.425 28 L N 3.991 125.184 121.223 -0.050 0.000 2.350 28 L HA 1.055 5.395 4.340 -0.000 0.000 0.260 28 L C 0.170 176.983 176.870 -0.094 0.000 1.015 28 L CA -0.693 54.092 54.840 -0.091 0.000 0.821 28 L CB 1.983 43.978 42.059 -0.106 0.000 1.370 28 L HN 0.725 nan 8.230 nan 0.000 0.416 29 G N 1.214 109.963 108.800 -0.084 0.000 2.390 29 G HA2 0.524 4.484 3.960 -0.000 0.000 0.270 29 G HA3 0.524 4.484 3.960 -0.000 0.000 0.270 29 G C -1.219 173.625 174.900 -0.094 0.000 1.211 29 G CA -0.332 44.721 45.100 -0.079 0.000 0.842 29 G HN 0.539 nan 8.290 nan 0.000 0.519 30 L N 2.535 123.697 121.223 -0.102 0.000 2.415 30 L HA 0.369 4.709 4.340 -0.000 0.000 0.268 30 L C 1.200 178.023 176.870 -0.078 0.000 0.984 30 L CA -0.297 54.479 54.840 -0.106 0.000 0.853 30 L CB 1.798 43.774 42.059 -0.138 0.000 1.215 30 L HN 0.561 nan 8.230 nan 0.000 0.419 31 S N 1.356 117.023 115.700 -0.056 0.000 2.503 31 S HA 0.377 4.847 4.470 -0.000 0.000 0.217 31 S C 1.232 175.830 174.600 -0.004 0.000 0.999 31 S CA 0.344 58.527 58.200 -0.029 0.000 0.914 31 S CB 0.356 63.543 63.200 -0.021 0.000 0.782 31 S HN 1.263 nan 8.310 nan 0.000 0.520 32 G N 0.316 109.131 108.800 0.025 0.000 2.184 32 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.206 32 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.206 32 G C 0.330 175.357 174.900 0.212 0.000 0.995 32 G CA -0.314 44.859 45.100 0.122 0.000 0.651 32 G HN 1.003 nan 8.290 nan 0.000 0.511 33 G N -0.622 108.233 108.800 0.091 0.000 2.504 33 G HA2 0.586 4.546 3.960 -0.000 0.000 0.288 33 G HA3 0.586 4.546 3.960 -0.000 0.000 0.288 33 G C 1.161 176.050 174.900 -0.019 0.000 1.182 33 G CA -0.053 45.093 45.100 0.076 0.000 0.894 33 G HN 0.635 nan 8.290 nan 0.000 0.521 34 I N -0.310 120.241 120.570 -0.032 0.000 2.226 34 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 34 I C 1.882 177.806 176.117 -0.322 0.000 1.100 34 I CA 1.476 62.640 61.300 -0.226 0.000 1.374 34 I CB 0.091 37.938 38.000 -0.254 0.000 1.057 34 I HN 0.434 nan 8.210 nan 0.000 0.413 35 D N 0.171 120.425 120.400 -0.243 0.000 2.087 35 D HA -0.211 4.428 4.640 -0.000 0.000 0.192 35 D C 2.272 178.443 176.300 -0.216 0.000 0.993 35 D CA 1.590 55.460 54.000 -0.217 0.000 0.828 35 D CB -0.586 40.121 40.800 -0.155 0.000 0.968 35 D HN 0.262 nan 8.370 nan 0.000 0.448 36 S N 0.051 115.636 115.700 -0.192 0.000 2.378 36 S HA -0.278 4.192 4.470 -0.000 0.000 0.229 36 S C 2.015 176.462 174.600 -0.254 0.000 1.052 36 S CA 2.105 60.193 58.200 -0.187 0.000 1.084 36 S CB -0.363 62.746 63.200 -0.153 0.000 0.950 36 S HN 0.362 nan 8.310 nan 0.000 0.440 37 A N 0.862 123.443 122.820 -0.398 0.000 1.898 37 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 37 A C 2.095 179.433 177.584 -0.411 0.000 1.181 37 A CA 1.605 53.312 52.037 -0.550 0.000 0.620 37 A CB -0.797 17.436 19.000 -1.279 0.000 0.819 37 A HN 0.516 nan 8.150 nan 0.000 0.442 38 L N 0.259 121.254 121.223 -0.379 0.000 1.989 38 L HA -0.142 4.198 4.340 -0.000 0.000 0.211 38 L C 2.379 179.144 176.870 -0.175 0.000 1.071 38 L CA 2.255 56.940 54.840 -0.259 0.000 0.749 38 L CB -0.870 41.040 42.059 -0.249 0.000 0.890 38 L HN 0.162 nan 8.230 nan 0.000 0.431 39 V N 0.202 120.019 119.914 -0.162 0.000 2.407 39 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 39 V C 2.810 178.848 176.094 -0.093 0.000 1.055 39 V CA 1.538 63.775 62.300 -0.105 0.000 1.049 39 V CB -1.445 30.317 31.823 -0.101 0.000 0.662 39 V HN 0.632 nan 8.190 nan 0.000 0.455 40 A N -0.353 122.391 122.820 -0.128 0.000 1.969 40 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 40 A C 2.388 179.924 177.584 -0.080 0.000 1.169 40 A CA 2.254 54.229 52.037 -0.103 0.000 0.635 40 A CB -0.786 18.137 19.000 -0.128 0.000 0.810 40 A HN 0.499 nan 8.150 nan 0.000 0.445 41 T N 0.474 114.966 114.554 -0.103 0.000 2.777 41 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 41 T C 1.805 176.485 174.700 -0.034 0.000 1.040 41 T CA 1.441 63.497 62.100 -0.073 0.000 1.141 41 T CB -0.353 68.458 68.868 -0.095 0.000 0.868 41 T HN 0.373 nan 8.240 nan 0.000 0.444 42 L N 0.406 121.612 121.223 -0.029 0.000 2.046 42 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 42 L C 2.922 179.810 176.870 0.029 0.000 1.077 42 L CA 0.914 55.761 54.840 0.012 0.000 0.747 42 L CB -0.708 41.367 42.059 0.027 0.000 0.896 42 L HN 0.369 nan 8.230 nan 0.000 0.432 43 C N -0.169 119.144 119.300 0.021 0.000 2.413 43 C HA -0.145 4.315 4.460 -0.000 0.000 0.276 43 C C 2.843 177.853 174.990 0.032 0.000 1.236 43 C CA 0.555 59.595 59.018 0.037 0.000 1.735 43 C CB -0.691 27.063 27.740 0.023 0.000 2.031 43 C HN 0.406 nan 8.230 nan 0.000 0.474 44 K N 0.648 121.058 120.400 0.016 0.000 2.097 44 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 44 K C 2.102 178.716 176.600 0.023 0.000 1.049 44 K CA 1.172 57.471 56.287 0.019 0.000 0.933 44 K CB -0.466 32.039 32.500 0.009 0.000 0.717 44 K HN 0.559 nan 8.250 nan 0.000 0.442 45 R N 0.160 120.673 120.500 0.022 0.000 2.096 45 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 45 R C 2.252 178.573 176.300 0.035 0.000 1.127 45 R CA 1.311 57.428 56.100 0.028 0.000 0.968 45 R CB -0.184 30.135 30.300 0.032 0.000 0.861 45 R HN 0.173 nan 8.270 nan 0.000 0.440 46 A N 0.130 122.975 122.820 0.042 0.000 1.930 46 A HA 0.015 4.335 4.320 -0.000 0.000 0.215 46 A C 1.712 179.319 177.584 0.038 0.000 1.176 46 A CA 0.890 52.954 52.037 0.046 0.000 0.632 46 A CB 0.141 19.178 19.000 0.063 0.000 0.819 46 A HN 0.208 nan 8.150 nan 0.000 0.445 47 L N -1.856 119.391 121.223 0.039 0.000 2.966 47 L HA 0.138 4.478 4.340 -0.000 0.000 0.262 47 L C 0.644 177.534 176.870 0.035 0.000 1.165 47 L CA -0.320 54.542 54.840 0.037 0.000 0.978 47 L CB 0.276 42.364 42.059 0.047 0.000 1.337 47 L HN 0.110 nan 8.230 nan 0.000 0.563 48 K N 0.661 121.081 120.400 0.033 0.000 1.673 48 K HA -0.358 3.962 4.320 -0.000 0.000 0.127 48 K C 1.059 177.683 176.600 0.039 0.000 1.035 48 K CA 2.370 58.676 56.287 0.032 0.000 0.314 48 K CB -1.002 31.514 32.500 0.027 0.000 0.670 48 K HN 0.273 nan 8.250 nan 0.000 0.842 49 E N 1.518 121.742 120.200 0.039 0.000 2.418 49 E HA -0.057 4.293 4.350 -0.000 0.000 0.197 49 E C 0.577 177.213 176.600 0.059 0.000 1.026 49 E CA 0.556 56.984 56.400 0.048 0.000 0.862 49 E CB -0.295 29.428 29.700 0.038 0.000 0.799 49 E HN 0.340 nan 8.360 nan 0.000 0.518 50 N N 0.653 119.385 118.700 0.053 0.000 2.623 50 N HA 0.047 4.787 4.740 -0.000 0.000 0.263 50 N C -1.307 174.251 175.510 0.080 0.000 1.218 50 N CA -0.010 53.075 53.050 0.057 0.000 0.949 50 N CB 0.666 39.178 38.487 0.041 0.000 1.270 50 N HN -0.147 nan 8.380 nan 0.000 0.507 51 V N 0.550 120.527 119.914 0.106 0.000 2.789 51 V HA 0.535 4.655 4.120 -0.000 0.000 0.311 51 V C -0.986 175.238 176.094 0.216 0.000 1.073 51 V CA -1.026 61.347 62.300 0.122 0.000 0.921 51 V CB 1.920 33.787 31.823 0.072 0.000 1.009 51 V HN 0.023 nan 8.190 nan 0.000 0.426 52 F N 2.545 122.504 119.950 0.015 0.000 2.581 52 F HA 0.849 5.376 4.527 0.000 0.000 0.311 52 F C -0.230 175.575 175.800 0.007 0.000 1.113 52 F CA -0.443 57.571 58.000 0.024 0.000 0.935 52 F CB 1.771 40.791 39.000 0.032 0.000 1.232 52 F HN 0.690 nan 8.300 nan 0.000 0.445 53 A N 6.065 128.457 122.820 -0.713 0.000 2.374 53 A HA 0.851 5.171 4.320 -0.000 0.000 0.317 53 A C -1.895 175.305 177.584 -0.640 0.000 1.094 53 A CA -0.729 51.023 52.037 -0.476 0.000 0.765 53 A CB 1.372 20.208 19.000 -0.273 0.000 1.268 53 A HN 0.775 nan 8.150 nan 0.000 0.438 54 L N 2.224 123.244 121.223 -0.340 0.000 2.341 54 L HA 0.486 4.826 4.340 -0.000 0.000 0.278 54 L C -0.982 175.793 176.870 -0.159 0.000 1.005 54 L CA -0.642 54.036 54.840 -0.270 0.000 0.818 54 L CB 1.524 43.448 42.059 -0.224 0.000 1.259 54 L HN 0.587 nan 8.230 nan 0.000 0.418 58 T N -2.612 111.956 114.554 0.023 0.000 3.014 58 T HA 0.065 4.415 4.350 -0.000 0.000 0.263 58 T C 0.659 175.374 174.700 0.026 0.000 1.078 58 T CA 1.200 63.318 62.100 0.031 0.000 1.135 58 T CB 0.330 69.221 68.868 0.037 0.000 0.895 58 T HN 0.794 nan 8.240 nan 0.000 0.480 59 Q N -0.210 119.602 119.800 0.019 0.000 2.379 59 Q HA 0.622 4.962 4.340 -0.000 0.000 0.278 59 Q C -2.082 173.924 176.000 0.010 0.000 1.068 59 Q CA -1.085 54.727 55.803 0.016 0.000 0.816 59 Q CB 1.879 30.627 28.738 0.015 0.000 1.387 59 Q HN 0.382 nan 8.270 nan 0.000 0.413 60 I N 3.343 123.919 120.570 0.009 0.000 2.410 60 I HA 0.333 4.503 4.170 -0.000 0.000 0.286 60 I C -0.060 176.059 176.117 0.004 0.000 1.009 60 I CA -0.299 61.005 61.300 0.005 0.000 1.111 60 I CB 1.860 39.865 38.000 0.008 0.000 1.262 60 I HN 1.002 nan 8.210 nan 0.000 0.443 61 S N 3.466 119.166 115.700 -0.000 0.000 3.984 61 S HA 0.153 4.623 4.470 -0.000 0.000 0.221 61 S C 0.384 174.980 174.600 -0.005 0.000 1.149 61 S CA -0.055 58.144 58.200 -0.001 0.000 0.950 61 S CB 0.467 63.667 63.200 0.000 0.000 1.216 61 S HN 0.671 nan 8.310 nan 0.000 0.547 62 N N 0.989 119.684 118.700 -0.009 0.000 2.600 62 N HA 0.106 4.846 4.740 -0.000 0.000 0.246 62 N C -1.532 173.967 175.510 -0.018 0.000 1.454 62 N CA -0.379 52.663 53.050 -0.014 0.000 1.120 62 N CB 0.087 38.567 38.487 -0.012 0.000 1.478 62 N HN 0.268 nan 8.380 nan 0.000 0.541 63 K N 0.596 120.985 120.400 -0.019 0.000 2.234 63 K HA 0.493 4.813 4.320 -0.000 0.000 0.282 63 K C 1.075 177.654 176.600 -0.036 0.000 1.039 63 K CA -0.010 56.264 56.287 -0.022 0.000 0.928 63 K CB 1.913 34.403 32.500 -0.017 0.000 1.039 63 K HN 0.245 nan 8.250 nan 0.000 0.470 64 A N 3.833 126.628 122.820 -0.041 0.000 1.978 64 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 64 A C 1.760 179.299 177.584 -0.076 0.000 1.170 64 A CA 1.401 53.400 52.037 -0.063 0.000 0.636 64 A CB -0.358 18.604 19.000 -0.064 0.000 0.810 64 A HN 0.764 nan 8.150 nan 0.000 0.448 65 N N -0.238 118.432 118.700 -0.050 0.000 2.061 65 N HA -0.195 4.545 4.740 -0.000 0.000 0.193 65 N C 1.639 177.121 175.510 -0.047 0.000 1.030 65 N CA 1.765 54.793 53.050 -0.037 0.000 0.856 65 N CB -0.512 37.967 38.487 -0.013 0.000 1.023 65 N HN 0.442 nan 8.380 nan 0.000 0.424 66 L N 2.047 123.240 121.223 -0.050 0.000 2.017 66 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 66 L C 2.003 178.821 176.870 -0.086 0.000 1.073 66 L CA 1.656 56.460 54.840 -0.060 0.000 0.745 66 L CB -0.641 41.391 42.059 -0.044 0.000 0.894 66 L HN 0.168 nan 8.230 nan 0.000 0.432 67 E N -0.565 119.581 120.200 -0.090 0.000 2.049 67 E HA -0.266 4.084 4.350 -0.000 0.000 0.198 67 E C 1.822 178.326 176.600 -0.159 0.000 1.007 67 E CA 1.604 57.935 56.400 -0.114 0.000 0.809 67 E CB -0.360 29.273 29.700 -0.113 0.000 0.749 67 E HN 0.538 nan 8.360 nan 0.000 0.450 68 D N 0.389 120.677 120.400 -0.186 0.000 2.117 68 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 68 D C 1.922 178.167 176.300 -0.091 0.000 0.987 68 D CA 1.367 55.208 54.000 -0.266 0.000 0.829 68 D CB -0.311 40.264 40.800 -0.376 0.000 0.961 68 D HN 0.209 nan 8.370 nan 0.000 0.460 69 A N 0.610 123.402 122.820 -0.048 0.000 1.898 69 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 69 A C 2.385 179.871 177.584 -0.164 0.000 1.181 69 A CA 0.802 52.809 52.037 -0.049 0.000 0.620 69 A CB -0.744 18.207 19.000 -0.082 0.000 0.819 69 A HN 0.189 nan 8.150 nan 0.000 0.442 70 L N -1.112 119.991 121.223 -0.200 0.000 2.093 70 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 70 L C 2.793 179.545 176.870 -0.198 0.000 1.085 70 L CA 1.504 56.181 54.840 -0.272 0.000 0.755 70 L CB -0.405 41.533 42.059 -0.202 0.000 0.904 70 L HN 0.458 nan 8.230 nan 0.000 0.435 71 R N 0.234 120.644 120.500 -0.151 0.000 2.096 71 R HA -0.213 4.127 4.340 -0.000 0.000 0.235 71 R C 2.307 178.558 176.300 -0.083 0.000 1.127 71 R CA 1.412 57.436 56.100 -0.127 0.000 0.968 71 R CB -0.186 29.998 30.300 -0.193 0.000 0.861 71 R HN 0.210 nan 8.270 nan 0.000 0.440 72 L N 0.565 121.755 121.223 -0.055 0.000 2.005 72 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 72 L C 2.258 179.086 176.870 -0.070 0.000 1.072 72 L CA 1.755 56.592 54.840 -0.005 0.000 0.744 72 L CB -0.768 41.320 42.059 0.048 0.000 0.895 72 L HN 0.243 nan 8.230 nan 0.000 0.433 73 C N -0.208 118.996 119.300 -0.160 0.000 2.401 73 C HA -0.206 4.254 4.460 -0.000 0.000 0.276 73 C C 3.002 177.943 174.990 -0.080 0.000 1.233 73 C CA 0.834 59.740 59.018 -0.187 0.000 1.753 73 C CB -1.760 25.683 27.740 -0.495 0.000 2.029 73 C HN 0.737 nan 8.230 nan 0.000 0.478 74 A N 0.260 123.033 122.820 -0.079 0.000 1.873 74 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 74 A C 1.847 179.431 177.584 0.000 0.000 1.186 74 A CA 2.177 54.207 52.037 -0.012 0.000 0.616 74 A CB -0.781 18.211 19.000 -0.013 0.000 0.823 74 A HN 0.597 nan 8.150 nan 0.000 0.442 75 D N -0.368 120.027 120.400 -0.008 0.000 2.144 75 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 75 D C 1.615 177.921 176.300 0.010 0.000 0.984 75 D CA 1.013 55.019 54.000 0.010 0.000 0.834 75 D CB -0.142 40.674 40.800 0.026 0.000 0.955 75 D HN 0.404 nan 8.370 nan 0.000 0.465 76 L N -0.410 120.813 121.223 0.000 0.000 2.558 76 L HA 0.106 4.446 4.340 -0.000 0.000 0.225 76 L C 0.146 177.025 176.870 0.015 0.000 1.128 76 L CA 0.010 54.851 54.840 0.002 0.000 0.868 76 L CB -0.212 41.838 42.059 -0.014 0.000 1.006 76 L HN 0.030 nan 8.230 nan 0.000 0.454 77 N N 0.933 119.648 118.700 0.025 0.000 2.758 77 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 77 N C -0.553 174.993 175.510 0.059 0.000 1.076 77 N CA 0.609 53.686 53.050 0.045 0.000 0.696 77 N CB -1.271 37.239 38.487 0.038 0.000 0.979 77 N HN 0.103 nan 8.380 nan 0.000 0.550 78 L N 0.450 121.708 121.223 0.060 0.000 2.289 78 L HA 0.396 4.736 4.340 -0.000 0.000 0.285 78 L C 0.418 177.377 176.870 0.149 0.000 1.049 78 L CA -0.299 54.582 54.840 0.068 0.000 0.804 78 L CB 0.946 43.008 42.059 0.006 0.000 1.195 78 L HN -0.017 nan 8.230 nan 0.000 0.428 79 E N 4.463 124.755 120.200 0.154 0.000 2.331 79 E HA 0.352 4.702 4.350 -0.000 0.000 0.272 79 E C -1.345 175.247 176.600 -0.014 0.000 1.036 79 E CA 0.115 56.628 56.400 0.189 0.000 0.864 79 E CB 1.474 31.364 29.700 0.316 0.000 1.035 79 E HN 0.641 nan 8.360 nan 0.000 0.408 80 Y N -0.871 119.267 120.300 -0.269 0.000 2.750 80 Y HA 0.602 5.153 4.550 0.000 0.000 0.335 80 Y C -1.379 174.308 175.900 -0.354 0.000 1.252 80 Y CA -1.256 56.435 58.100 -0.682 0.000 1.064 80 Y CB 1.528 39.752 38.460 -0.394 0.000 1.321 80 Y HN 0.312 nan 8.280 nan 0.000 0.451 81 K N 1.754 121.958 120.400 -0.327 0.000 2.525 81 K HA 0.604 4.924 4.320 -0.000 0.000 0.254 81 K C -2.023 174.583 176.600 0.011 0.000 0.934 81 K CA -0.669 55.525 56.287 -0.155 0.000 0.802 81 K CB 2.076 34.565 32.500 -0.020 0.000 1.295 81 K HN 0.814 nan 8.250 nan 0.000 0.433 82 I N 5.299 125.913 120.570 0.073 0.000 2.342 82 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 82 I C -0.329 175.799 176.117 0.017 0.000 1.010 82 I CA -0.537 60.803 61.300 0.067 0.000 1.308 82 I CB 0.919 38.978 38.000 0.099 0.000 1.400 82 I HN 0.423 nan 8.210 nan 0.000 0.488 83 I N 6.328 126.896 120.570 -0.003 0.000 2.439 83 I HA 0.236 4.406 4.170 -0.000 0.000 0.283 83 I C -0.077 176.052 176.117 0.020 0.000 1.023 83 I CA -0.498 60.808 61.300 0.010 0.000 1.100 83 I CB 1.597 39.597 38.000 0.001 0.000 1.238 83 I HN 0.577 nan 8.210 nan 0.000 0.445 84 E N 6.510 126.726 120.200 0.027 0.000 2.180 84 E HA 0.195 4.545 4.350 -0.000 0.000 0.283 84 E C 0.854 177.476 176.600 0.035 0.000 1.061 84 E CA -0.255 56.162 56.400 0.027 0.000 0.861 84 E CB 0.982 30.697 29.700 0.024 0.000 1.056 84 E HN 0.735 nan 8.360 nan 0.000 0.407 85 I N 1.868 122.462 120.570 0.041 0.000 3.883 85 I HA 0.078 4.248 4.170 -0.000 0.000 0.326 85 I C 1.661 177.811 176.117 0.055 0.000 1.283 85 I CA -0.157 61.176 61.300 0.055 0.000 1.161 85 I CB 0.243 38.284 38.000 0.069 0.000 1.012 85 I HN 0.432 nan 8.210 nan 0.000 0.421 86 Q N 1.769 121.594 119.800 0.042 0.000 2.234 86 Q HA -0.140 4.200 4.340 -0.000 0.000 0.206 86 Q C 2.094 178.112 176.000 0.030 0.000 0.980 86 Q CA 2.152 57.977 55.803 0.038 0.000 0.869 86 Q CB -0.208 28.548 28.738 0.029 0.000 0.912 86 Q HN 0.592 nan 8.270 nan 0.000 0.436 87 S N -0.443 115.271 115.700 0.024 0.000 2.355 87 S HA -0.070 4.400 4.470 -0.000 0.000 0.222 87 S C 1.739 176.338 174.600 -0.003 0.000 1.031 87 S CA 1.222 59.426 58.200 0.007 0.000 0.993 87 S CB -0.264 62.938 63.200 0.003 0.000 0.859 87 S HN 0.441 nan 8.310 nan 0.000 0.453 88 I N 1.084 121.666 120.570 0.020 0.000 2.163 88 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 88 I C 2.271 178.419 176.117 0.050 0.000 1.085 88 I CA 0.794 62.104 61.300 0.016 0.000 1.347 88 I CB -0.337 37.716 38.000 0.089 0.000 1.044 88 I HN 0.235 nan 8.210 nan 0.000 0.408 89 L N 0.885 122.164 121.223 0.094 0.000 2.012 89 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 89 L C 1.962 178.842 176.870 0.017 0.000 1.073 89 L CA 2.026 56.921 54.840 0.091 0.000 0.748 89 L CB -0.880 41.228 42.059 0.082 0.000 0.891 89 L HN 0.212 nan 8.230 nan 0.000 0.431 90 D N -0.384 120.017 120.400 0.002 0.000 2.182 90 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 90 D C 2.150 178.413 176.300 -0.062 0.000 0.986 90 D CA 1.406 55.395 54.000 -0.019 0.000 0.847 90 D CB -0.112 40.679 40.800 -0.015 0.000 0.942 90 D HN 0.515 nan 8.370 nan 0.000 0.467 91 A N -0.082 122.671 122.820 -0.112 0.000 1.929 91 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 91 A C 1.968 179.386 177.584 -0.276 0.000 1.176 91 A CA 0.620 52.538 52.037 -0.198 0.000 0.628 91 A CB -0.759 18.084 19.000 -0.262 0.000 0.816 91 A HN 0.092 nan 8.150 nan 0.000 0.444 92 F N 0.024 119.781 119.950 -0.322 0.000 2.102 92 F HA -0.109 4.418 4.527 0.000 0.000 0.298 92 F C 2.124 177.652 175.800 -0.453 0.000 1.105 92 F CA 1.382 59.037 58.000 -0.574 0.000 1.239 92 F CB -0.411 37.809 39.000 -1.299 0.000 0.991 92 F HN 0.111 nan 8.300 nan 0.000 0.474 93 I N -0.195 120.293 120.570 -0.137 0.000 2.361 93 I HA -0.296 3.874 4.170 -0.000 0.000 0.251 93 I C 2.345 178.483 176.117 0.034 0.000 1.133 93 I CA 1.218 62.519 61.300 0.003 0.000 1.413 93 I CB -0.320 37.701 38.000 0.036 0.000 1.073 93 I HN 0.061 nan 8.210 nan 0.000 0.424 94 K N 0.360 120.754 120.400 -0.010 0.000 2.362 94 K HA -0.158 4.162 4.320 -0.000 0.000 0.200 94 K C 1.528 178.137 176.600 0.015 0.000 1.046 94 K CA 1.000 57.285 56.287 -0.002 0.000 0.952 94 K CB 0.263 32.745 32.500 -0.031 0.000 0.753 94 K HN 0.237 nan 8.250 nan 0.000 0.466 95 Q N -0.317 119.500 119.800 0.028 0.000 2.247 95 Q HA 0.124 4.464 4.340 -0.000 0.000 0.211 95 Q C -0.013 176.063 176.000 0.126 0.000 0.861 95 Q CA 0.066 55.905 55.803 0.060 0.000 0.949 95 Q CB 1.254 30.021 28.738 0.048 0.000 1.115 95 Q HN 0.067 nan 8.270 nan 0.000 0.507 96 S N 0.205 116.000 115.700 0.159 0.000 2.617 96 S HA 0.274 4.744 4.470 -0.000 0.000 0.283 96 S C 0.501 175.183 174.600 0.136 0.000 1.189 96 S CA -0.316 58.015 58.200 0.219 0.000 1.036 96 S CB 1.340 64.760 63.200 0.368 0.000 1.014 96 S HN 0.135 nan 8.310 nan 0.000 0.522 97 E N 1.409 121.678 120.200 0.114 0.000 2.526 97 E HA 0.128 4.478 4.350 -0.000 0.000 0.208 97 E C -0.430 176.210 176.600 0.067 0.000 0.997 97 E CA -0.124 56.322 56.400 0.076 0.000 0.961 97 E CB 0.244 29.979 29.700 0.059 0.000 1.030 97 E HN 0.815 nan 8.360 nan 0.000 0.483 98 N N 0.244 118.992 118.700 0.080 0.000 2.716 98 N HA 0.068 4.808 4.740 -0.000 0.000 0.253 98 N C -0.625 174.926 175.510 0.068 0.000 1.170 98 N CA -0.512 52.572 53.050 0.057 0.000 0.807 98 N CB 1.130 39.635 38.487 0.030 0.000 1.183 98 N HN -0.194 nan 8.380 nan 0.000 0.524 99 T N 0.514 115.108 114.554 0.068 0.000 2.793 99 T HA 0.224 4.574 4.350 -0.000 0.000 0.289 99 T C 0.185 174.914 174.700 0.048 0.000 0.956 99 T CA 0.095 62.237 62.100 0.070 0.000 1.177 99 T CB 0.389 69.291 68.868 0.058 0.000 0.897 99 T HN 0.642 nan 8.240 nan 0.000 0.533 100 T N 2.360 116.942 114.554 0.048 0.000 3.579 100 T HA 0.310 4.660 4.350 -0.000 0.000 0.360 100 T C 0.797 175.513 174.700 0.026 0.000 1.285 100 T CA -0.970 61.146 62.100 0.028 0.000 1.127 100 T CB 0.731 69.606 68.868 0.012 0.000 1.244 100 T HN 0.237 nan 8.240 nan 0.000 0.476 101 L N 3.760 124.998 121.223 0.025 0.000 2.151 101 L HA -0.182 4.158 4.340 -0.000 0.000 0.219 101 L C 2.881 179.758 176.870 0.013 0.000 1.083 101 L CA 1.975 56.829 54.840 0.024 0.000 0.782 101 L CB -1.033 41.037 42.059 0.018 0.000 0.891 101 L HN 0.774 nan 8.230 nan 0.000 0.439 102 V N -2.139 117.774 119.914 -0.002 0.000 2.453 102 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 102 V C 2.557 178.618 176.094 -0.055 0.000 1.048 102 V CA 1.708 63.994 62.300 -0.023 0.000 1.049 102 V CB -0.352 31.457 31.823 -0.024 0.000 0.672 102 V HN 0.523 nan 8.190 nan 0.000 0.457 103 S N -0.269 115.397 115.700 -0.057 0.000 2.368 103 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 103 S C 1.928 176.475 174.600 -0.088 0.000 1.029 103 S CA 1.388 59.508 58.200 -0.133 0.000 0.988 103 S CB -0.248 62.914 63.200 -0.063 0.000 0.838 103 S HN 0.375 nan 8.310 nan 0.000 0.462 104 L N 1.490 122.751 121.223 0.063 0.000 2.042 104 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 104 L C 2.654 179.586 176.870 0.103 0.000 1.076 104 L CA 1.932 56.868 54.840 0.160 0.000 0.749 104 L CB -1.242 40.889 42.059 0.120 0.000 0.893 104 L HN 0.451 nan 8.230 nan 0.000 0.432 105 G N -1.330 107.488 108.800 0.031 0.000 2.408 105 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 105 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 105 G C 1.525 176.422 174.900 -0.005 0.000 1.150 105 G CA 0.605 45.716 45.100 0.019 0.000 0.776 105 G HN 0.346 nan 8.290 nan 0.000 0.542 106 N N 0.316 118.975 118.700 -0.069 0.000 2.142 106 N HA -0.055 4.685 4.740 -0.000 0.000 0.186 106 N C 1.865 177.310 175.510 -0.108 0.000 1.023 106 N CA 0.659 53.636 53.050 -0.122 0.000 0.852 106 N CB -0.436 37.920 38.487 -0.217 0.000 0.998 106 N HN 0.236 nan 8.380 nan 0.000 0.424 107 F N 1.734 121.604 119.950 -0.132 0.000 2.069 107 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 107 F C 2.459 178.168 175.800 -0.151 0.000 1.113 107 F CA 0.918 58.766 58.000 -0.254 0.000 1.214 107 F CB -1.095 37.749 39.000 -0.260 0.000 0.978 107 F HN 0.008 nan 8.300 nan 0.000 0.474 108 A N -0.028 122.884 122.820 0.153 0.000 1.892 108 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 108 A C 2.441 180.066 177.584 0.067 0.000 1.188 108 A CA 2.319 54.415 52.037 0.099 0.000 0.631 108 A CB -1.433 17.615 19.000 0.080 0.000 0.822 108 A HN 0.345 nan 8.150 nan 0.000 0.447 109 A N -0.518 122.328 122.820 0.043 0.000 1.933 109 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 109 A C 2.230 179.845 177.584 0.053 0.000 1.175 109 A CA 1.455 53.513 52.037 0.035 0.000 0.628 109 A CB -0.411 18.596 19.000 0.011 0.000 0.814 109 A HN 0.571 nan 8.150 nan 0.000 0.444 110 R N -0.823 119.705 120.500 0.046 0.000 2.200 110 R HA 0.163 4.503 4.340 -0.000 0.000 0.208 110 R C 1.803 178.160 176.300 0.096 0.000 1.033 110 R CA 0.855 56.992 56.100 0.063 0.000 1.000 110 R CB -0.330 29.988 30.300 0.030 0.000 0.906 110 R HN 0.544 nan 8.270 nan 0.000 0.462 111 I N 0.888 121.519 120.570 0.101 0.000 2.202 111 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 111 I C 1.330 177.531 176.117 0.140 0.000 1.091 111 I CA 1.108 62.502 61.300 0.157 0.000 1.368 111 I CB -0.134 37.967 38.000 0.169 0.000 1.058 111 I HN 0.076 nan 8.210 nan 0.000 0.410 115 L N 2.246 123.604 121.223 0.225 0.000 2.056 115 L HA 0.052 4.392 4.340 -0.000 0.000 0.207 115 L C 2.116 179.162 176.870 0.293 0.000 1.078 115 L CA 1.237 56.237 54.840 0.267 0.000 0.749 115 L CB -0.543 41.634 42.059 0.196 0.000 0.901 115 L HN 0.265 nan 8.230 nan 0.000 0.433 116 L N -1.592 119.753 121.223 0.203 0.000 2.012 116 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 116 L C 2.575 179.507 176.870 0.103 0.000 1.073 116 L CA 1.572 56.489 54.840 0.128 0.000 0.748 116 L CB -0.584 41.502 42.059 0.046 0.000 0.891 116 L HN 0.151 nan 8.230 nan 0.000 0.431 117 Y N -0.215 120.164 120.300 0.132 0.000 2.242 117 Y HA -0.285 4.265 4.550 -0.000 0.000 0.291 117 Y C 2.387 178.350 175.900 0.104 0.000 1.137 117 Y CA 1.748 59.911 58.100 0.105 0.000 1.181 117 Y CB -0.295 38.214 38.460 0.082 0.000 0.989 117 Y HN 0.256 nan 8.280 nan 0.000 0.527 118 D N -1.060 119.486 120.400 0.244 0.000 2.084 118 D HA -0.240 4.400 4.640 -0.000 0.000 0.194 118 D C 1.841 178.166 176.300 0.040 0.000 0.990 118 D CA 1.643 55.720 54.000 0.129 0.000 0.826 118 D CB -0.392 40.485 40.800 0.128 0.000 0.971 118 D HN 0.360 nan 8.370 nan 0.000 0.453 119 Y N 0.347 120.672 120.300 0.041 0.000 2.274 119 Y HA -0.169 4.382 4.550 0.000 0.000 0.290 119 Y C 2.831 178.705 175.900 -0.043 0.000 1.145 119 Y CA 1.393 59.495 58.100 0.004 0.000 1.203 119 Y CB -0.392 38.123 38.460 0.092 0.000 0.984 119 Y HN 0.072 nan 8.280 nan 0.000 0.533 120 S N -0.035 115.719 115.700 0.089 0.000 2.382 120 S HA -0.231 4.239 4.470 -0.000 0.000 0.228 120 S C 2.212 176.805 174.600 -0.012 0.000 1.027 120 S CA 0.926 59.124 58.200 -0.004 0.000 0.991 120 S CB -0.655 62.472 63.200 -0.122 0.000 0.823 120 S HN 0.363 nan 8.310 nan 0.000 0.469 121 A N 2.133 124.954 122.820 0.003 0.000 1.858 121 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 121 A C 2.268 179.820 177.584 -0.054 0.000 1.190 121 A CA 1.598 53.630 52.037 -0.008 0.000 0.617 121 A CB -1.208 17.797 19.000 0.009 0.000 0.827 121 A HN 0.609 nan 8.150 nan 0.000 0.443 122 L N -0.130 121.031 121.223 -0.104 0.000 2.034 122 L HA -0.214 4.126 4.340 -0.000 0.000 0.217 122 L C 1.763 178.552 176.870 -0.135 0.000 1.077 122 L CA 2.400 57.146 54.840 -0.157 0.000 0.769 122 L CB -0.270 41.615 42.059 -0.290 0.000 0.890 122 L HN 0.370 nan 8.230 nan 0.000 0.435 123 K N -0.521 119.806 120.400 -0.121 0.000 2.410 123 K HA 0.078 4.398 4.320 -0.000 0.000 0.200 123 K C 0.296 176.859 176.600 -0.063 0.000 1.023 123 K CA 0.284 56.500 56.287 -0.118 0.000 1.149 123 K CB -0.169 32.229 32.500 -0.169 0.000 0.859 123 K HN 0.364 nan 8.250 nan 0.000 0.514 124 N N 1.787 120.460 118.700 -0.045 0.000 2.642 124 N HA -0.169 4.571 4.740 -0.000 0.000 0.269 124 N C -1.599 173.906 175.510 -0.008 0.000 1.073 124 N CA 0.622 53.659 53.050 -0.022 0.000 0.748 124 N CB -1.049 37.425 38.487 -0.022 0.000 0.894 124 N HN 0.108 nan 8.380 nan 0.000 0.548 125 S N 0.242 115.940 115.700 -0.003 0.000 2.651 125 S HA 0.706 5.176 4.470 -0.000 0.000 0.279 125 S C -0.327 174.277 174.600 0.007 0.000 1.148 125 S CA -0.863 57.344 58.200 0.011 0.000 0.837 125 S CB 1.584 64.794 63.200 0.017 0.000 1.138 125 S HN 0.268 nan 8.310 nan 0.000 0.478 126 L N 1.528 122.770 121.223 0.033 0.000 2.344 126 L HA 0.671 5.011 4.340 -0.000 0.000 0.272 126 L C -0.236 176.580 176.870 -0.090 0.000 1.035 126 L CA -0.960 53.896 54.840 0.028 0.000 0.807 126 L CB 1.561 43.737 42.059 0.195 0.000 1.237 126 L HN 0.477 nan 8.230 nan 0.000 0.442 127 V N 3.892 123.680 119.914 -0.211 0.000 2.383 127 V HA 0.418 4.538 4.120 -0.000 0.000 0.275 127 V C -0.273 175.619 176.094 -0.337 0.000 1.036 127 V CA -0.311 61.813 62.300 -0.294 0.000 0.889 127 V CB 1.283 32.817 31.823 -0.482 0.000 0.985 127 V HN 0.614 nan 8.190 nan 0.000 0.459 128 I N 6.820 127.158 120.570 -0.387 0.000 2.365 128 I HA 0.705 4.875 4.170 -0.000 0.000 0.291 128 I C 0.918 176.838 176.117 -0.329 0.000 1.004 128 I CA 0.011 60.948 61.300 -0.604 0.000 1.311 128 I CB 0.914 38.573 38.000 -0.568 0.000 1.401 128 I HN 0.838 nan 8.210 nan 0.000 0.491 129 G N 3.187 111.815 108.800 -0.287 0.000 2.562 129 G HA2 0.398 4.358 3.960 -0.000 0.000 0.275 129 G HA3 0.398 4.358 3.960 -0.000 0.000 0.275 129 G C 0.188 175.019 174.900 -0.115 0.000 1.196 129 G CA 0.084 45.102 45.100 -0.138 0.000 0.908 129 G HN 0.666 nan 8.290 nan 0.000 0.524 130 T N -2.801 111.701 114.554 -0.086 0.000 3.516 130 T HA 0.377 4.727 4.350 -0.000 0.000 0.300 130 T C 0.190 174.843 174.700 -0.079 0.000 0.995 130 T CA -0.317 61.730 62.100 -0.089 0.000 0.982 130 T CB -0.079 68.728 68.868 -0.102 0.000 1.199 130 T HN 0.309 nan 8.240 nan 0.000 0.481 131 S N 3.311 118.970 115.700 -0.067 0.000 2.537 131 S HA 0.537 5.007 4.470 -0.000 0.000 0.275 131 S C 0.287 174.845 174.600 -0.071 0.000 1.272 131 S CA -0.837 57.324 58.200 -0.064 0.000 1.050 131 S CB 0.651 63.816 63.200 -0.057 0.000 0.961 131 S HN 0.860 nan 8.310 nan 0.000 0.496 132 N N 1.312 119.969 118.700 -0.072 0.000 2.476 132 N HA 0.287 5.027 4.740 -0.000 0.000 0.275 132 N C 0.674 176.132 175.510 -0.088 0.000 1.190 132 N CA -0.893 52.109 53.050 -0.081 0.000 0.977 132 N CB 0.535 38.983 38.487 -0.066 0.000 1.200 132 N HN 0.463 nan 8.380 nan 0.000 0.515 133 K N 0.114 120.424 120.400 -0.150 0.000 2.103 133 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 133 K C 1.316 177.858 176.600 -0.097 0.000 1.048 133 K CA 1.568 57.727 56.287 -0.214 0.000 0.930 133 K CB -0.198 31.994 32.500 -0.514 0.000 0.716 133 K HN 0.649 nan 8.250 nan 0.000 0.444 134 S N 1.400 117.109 115.700 0.016 0.000 2.348 134 S HA -0.188 4.282 4.470 -0.000 0.000 0.221 134 S C 1.686 176.318 174.600 0.053 0.000 1.033 134 S CA 1.784 60.065 58.200 0.135 0.000 1.010 134 S CB -0.378 62.948 63.200 0.210 0.000 0.891 134 S HN 0.547 nan 8.310 nan 0.000 0.442 135 E N 1.596 121.808 120.200 0.019 0.000 2.153 135 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 135 E C 1.969 178.549 176.600 -0.034 0.000 0.988 135 E CA 0.911 57.307 56.400 -0.007 0.000 0.811 135 E CB -0.627 29.063 29.700 -0.017 0.000 0.746 135 E HN 0.408 nan 8.360 nan 0.000 0.466 136 L N 0.741 121.936 121.223 -0.046 0.000 2.017 136 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 136 L C 2.682 179.515 176.870 -0.061 0.000 1.073 136 L CA 1.073 55.873 54.840 -0.066 0.000 0.745 136 L CB -0.373 41.641 42.059 -0.075 0.000 0.894 136 L HN 0.170 nan 8.230 nan 0.000 0.432 137 L N -0.669 120.537 121.223 -0.029 0.000 2.093 137 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 137 L C 2.282 179.142 176.870 -0.017 0.000 1.085 137 L CA 1.068 55.902 54.840 -0.011 0.000 0.755 137 L CB -0.329 41.756 42.059 0.042 0.000 0.904 137 L HN 0.279 nan 8.230 nan 0.000 0.435 138 L N -0.266 120.953 121.223 -0.007 0.000 2.552 138 L HA 0.106 4.446 4.340 -0.000 0.000 0.227 138 L C 1.323 178.167 176.870 -0.043 0.000 1.146 138 L CA 0.430 55.263 54.840 -0.010 0.000 0.858 138 L CB -0.599 41.467 42.059 0.011 0.000 0.969 138 L HN 0.450 nan 8.230 nan 0.000 0.451 139 G N -0.769 107.985 108.800 -0.077 0.000 2.273 139 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.280 139 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.280 139 G C 0.333 175.180 174.900 -0.089 0.000 1.047 139 G CA 0.338 45.365 45.100 -0.122 0.000 0.869 139 G HN 0.255 nan 8.290 nan 0.000 0.502 140 Y N 0.343 120.608 120.300 -0.059 0.000 2.200 140 Y HA 0.132 4.682 4.550 -0.000 0.000 0.290 140 Y C 2.654 178.521 175.900 -0.055 0.000 1.137 140 Y CA 1.037 59.112 58.100 -0.042 0.000 1.163 140 Y CB -0.743 37.703 38.460 -0.023 0.000 0.988 140 Y HN 0.478 nan 8.280 nan 0.000 0.518 141 G N -0.329 108.429 108.800 -0.070 0.000 2.750 141 G HA2 0.223 4.183 3.960 -0.000 0.000 0.250 141 G HA3 0.223 4.183 3.960 -0.000 0.000 0.250 141 G C -0.382 174.466 174.900 -0.087 0.000 1.230 141 G CA -0.300 44.756 45.100 -0.073 0.000 0.883 141 G HN 0.106 nan 8.290 nan 0.000 0.573 142 T N 1.093 115.602 114.554 -0.076 0.000 2.799 142 T HA 0.381 4.731 4.350 -0.000 0.000 0.286 142 T C 0.795 175.421 174.700 -0.122 0.000 0.973 142 T CA -0.210 61.842 62.100 -0.080 0.000 1.035 142 T CB 0.861 69.700 68.868 -0.048 0.000 0.932 142 T HN 0.505 nan 8.240 nan 0.000 0.469 143 I N 1.359 121.817 120.570 -0.186 0.000 2.710 143 I HA 0.116 4.286 4.170 -0.000 0.000 0.286 143 I C 0.018 175.935 176.117 -0.333 0.000 1.181 143 I CA -0.497 60.553 61.300 -0.418 0.000 1.430 143 I CB -0.441 37.193 38.000 -0.609 0.000 1.367 143 I HN 0.732 nan 8.210 nan 0.000 0.577 144 Y N 2.412 122.707 120.300 -0.008 0.000 4.753 144 Y HA -0.225 4.325 4.550 0.000 0.000 0.232 144 Y C 1.315 177.210 175.900 -0.009 0.000 1.029 144 Y CA 0.871 58.961 58.100 -0.016 0.000 1.996 144 Y CB -2.249 36.200 38.460 -0.019 0.000 1.602 144 Y HN 0.899 nan 8.280 nan 0.000 0.621 145 G N 0.352 109.190 108.800 0.064 0.000 3.157 145 G HA2 0.201 4.161 3.960 -0.000 0.000 0.206 145 G HA3 0.201 4.161 3.960 -0.000 0.000 0.206 145 G C 0.840 175.767 174.900 0.045 0.000 1.903 145 G CA 0.326 45.457 45.100 0.051 0.000 0.771 145 G HN 0.249 nan 8.290 nan 0.000 0.750 146 D N 0.657 121.064 120.400 0.012 0.000 2.371 146 D HA -0.015 4.625 4.640 -0.000 0.000 0.221 146 D C 2.159 178.454 176.300 -0.009 0.000 0.986 146 D CA 0.180 54.183 54.000 0.005 0.000 0.899 146 D CB -0.113 40.680 40.800 -0.012 0.000 0.902 146 D HN 0.299 nan 8.370 nan 0.000 0.530 147 L N 0.025 121.230 121.223 -0.029 0.000 2.478 147 L HA 0.160 4.500 4.340 -0.000 0.000 0.223 147 L C 1.146 178.018 176.870 0.004 0.000 1.140 147 L CA 0.048 54.860 54.840 -0.046 0.000 0.842 147 L CB -0.161 41.828 42.059 -0.117 0.000 0.953 147 L HN -0.020 nan 8.230 nan 0.000 0.452 148 A N 0.413 123.269 122.820 0.059 0.000 2.309 148 A HA 0.498 4.818 4.320 -0.000 0.000 0.290 148 A C -0.123 177.585 177.584 0.206 0.000 1.206 148 A CA -0.485 51.630 52.037 0.130 0.000 0.850 148 A CB -0.093 18.991 19.000 0.140 0.000 1.118 148 A HN 0.467 nan 8.150 nan 0.000 0.523 149 C N -0.572 118.848 119.300 0.200 0.000 3.275 149 C HA 0.777 5.237 4.460 -0.000 0.000 0.340 149 C C 1.221 176.323 174.990 0.186 0.000 1.366 149 C CA -0.039 59.088 59.018 0.182 0.000 1.227 149 C CB 1.222 28.970 27.740 0.013 0.000 1.512 149 C HN 1.338 nan 8.230 nan 0.000 0.461 150 A N 0.434 123.337 122.820 0.138 0.000 1.872 150 A HA 0.544 4.864 4.320 -0.000 0.000 0.214 150 A C 0.528 178.300 177.584 0.313 0.000 1.187 150 A CA 1.903 54.075 52.037 0.225 0.000 0.614 150 A CB -0.374 18.789 19.000 0.272 0.000 0.826 150 A HN 1.781 nan 8.150 nan 0.000 0.442 151 F N -3.921 116.078 119.950 0.082 0.000 2.745 151 F HA 0.710 5.236 4.527 -0.000 0.000 0.316 151 F C -1.314 174.572 175.800 0.142 0.000 1.155 151 F CA -1.371 56.704 58.000 0.126 0.000 0.937 151 F CB 1.166 40.229 39.000 0.106 0.000 1.361 151 F HN -0.067 nan 8.300 nan 0.000 0.472 152 N N 1.115 120.036 118.700 0.369 0.000 2.616 152 N HA 0.365 5.105 4.740 -0.000 0.000 0.281 152 N C -2.547 173.117 175.510 0.257 0.000 1.145 152 N CA -1.876 51.271 53.050 0.162 0.000 0.919 152 N CB 2.321 40.840 38.487 0.055 0.000 1.509 152 N HN 0.472 nan 8.380 nan 0.000 0.537 153 P HA 0.103 nan 4.420 nan 0.000 0.227 153 P C 1.024 178.308 177.300 -0.026 0.000 1.161 153 P CA 0.642 63.831 63.100 0.148 0.000 0.788 153 P CB 0.329 32.188 31.700 0.265 0.000 0.822 154 I N -5.400 115.155 120.570 -0.025 0.000 4.025 154 I HA 0.471 4.641 4.170 -0.000 0.000 0.336 154 I C 1.632 177.699 176.117 -0.084 0.000 1.390 154 I CA -0.167 61.095 61.300 -0.062 0.000 1.099 154 I CB -0.432 37.525 38.000 -0.071 0.000 1.049 154 I HN -0.303 nan 8.210 nan 0.000 0.394 155 G N 1.573 110.326 108.800 -0.079 0.000 2.653 155 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.212 155 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.212 155 G C 1.313 176.131 174.900 -0.135 0.000 1.138 155 G CA 0.912 45.956 45.100 -0.092 0.000 0.782 155 G HN 0.588 nan 8.290 nan 0.000 0.535 156 S N -1.183 114.427 115.700 -0.149 0.000 2.603 156 S HA 0.426 4.896 4.470 -0.000 0.000 0.232 156 S C 0.128 174.592 174.600 -0.227 0.000 1.016 156 S CA -0.497 57.588 58.200 -0.191 0.000 0.976 156 S CB 0.308 63.424 63.200 -0.141 0.000 0.921 156 S HN -0.052 nan 8.310 nan 0.000 0.516 157 L N 3.175 124.298 121.223 -0.167 0.000 2.275 157 L HA 0.536 4.876 4.340 -0.000 0.000 0.288 157 L C -0.494 176.304 176.870 -0.119 0.000 1.046 157 L CA -0.739 54.050 54.840 -0.086 0.000 0.805 157 L CB 0.328 42.373 42.059 -0.024 0.000 1.193 157 L HN 0.249 nan 8.230 nan 0.000 0.426 158 Y N 1.931 122.301 120.300 0.117 0.000 2.385 158 Y HA -0.002 4.548 4.550 0.000 0.000 0.346 158 Y C 1.546 177.501 175.900 0.091 0.000 1.270 158 Y CA -0.013 58.168 58.100 0.136 0.000 1.472 158 Y CB 0.396 39.013 38.460 0.261 0.000 1.354 158 Y HN 0.528 nan 8.280 nan 0.000 0.611 159 K N 0.524 121.088 120.400 0.273 0.000 2.044 159 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 159 K C 1.913 178.660 176.600 0.244 0.000 1.049 159 K CA 2.176 58.574 56.287 0.184 0.000 0.927 159 K CB -0.615 32.018 32.500 0.222 0.000 0.713 159 K HN 0.675 nan 8.250 nan 0.000 0.443 160 S N 0.690 116.570 115.700 0.299 0.000 2.400 160 S HA -0.147 4.323 4.470 -0.000 0.000 0.232 160 S C 1.702 176.328 174.600 0.043 0.000 1.025 160 S CA 1.589 59.934 58.200 0.242 0.000 0.993 160 S CB -0.300 63.014 63.200 0.191 0.000 0.808 160 S HN 0.445 nan 8.310 nan 0.000 0.478 161 E N 0.694 120.904 120.200 0.015 0.000 2.107 161 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 161 E C 1.904 178.347 176.600 -0.262 0.000 0.982 161 E CA 0.597 56.895 56.400 -0.171 0.000 0.809 161 E CB -0.127 29.647 29.700 0.123 0.000 0.756 161 E HN 0.335 nan 8.360 nan 0.000 0.459 162 I N 0.703 121.176 120.570 -0.161 0.000 2.118 162 I HA -0.305 3.865 4.170 -0.000 0.000 0.241 162 I C 2.130 178.037 176.117 -0.349 0.000 1.070 162 I CA 1.729 62.864 61.300 -0.276 0.000 1.327 162 I CB -1.120 36.706 38.000 -0.291 0.000 1.034 162 I HN 0.168 nan 8.210 nan 0.000 0.405 163 Y N 1.169 121.354 120.300 -0.191 0.000 2.128 163 Y HA -0.238 4.313 4.550 0.001 0.000 0.284 163 Y C 2.738 178.472 175.900 -0.277 0.000 1.154 163 Y CA 1.917 59.918 58.100 -0.165 0.000 1.149 163 Y CB -0.931 37.485 38.460 -0.073 0.000 0.976 163 Y HN 0.167 nan 8.280 nan 0.000 0.505 164 A N -0.490 122.166 122.820 -0.273 0.000 1.933 164 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 164 A C 2.196 179.222 177.584 -0.930 0.000 1.175 164 A CA 1.721 53.459 52.037 -0.498 0.000 0.628 164 A CB -1.052 17.534 19.000 -0.691 0.000 0.814 164 A HN 0.439 nan 8.150 nan 0.000 0.444 165 L N -0.297 120.220 121.223 -1.176 0.000 2.027 165 L HA 0.009 4.349 4.340 -0.000 0.000 0.206 165 L C 2.675 179.238 176.870 -0.513 0.000 1.074 165 L CA 2.101 56.229 54.840 -1.186 0.000 0.745 165 L CB -0.878 40.685 42.059 -0.827 0.000 0.898 165 L HN 0.336 nan 8.230 nan 0.000 0.433 166 A N -0.457 122.140 122.820 -0.371 0.000 1.892 166 A HA -0.330 3.990 4.320 -0.000 0.000 0.218 166 A C 2.486 179.981 177.584 -0.148 0.000 1.188 166 A CA 2.341 54.247 52.037 -0.219 0.000 0.631 166 A CB -0.724 18.160 19.000 -0.192 0.000 0.822 166 A HN 0.515 nan 8.150 nan 0.000 0.447 167 K N -2.041 118.270 120.400 -0.148 0.000 2.097 167 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 167 K C 1.938 178.483 176.600 -0.092 0.000 1.050 167 K CA 1.596 57.833 56.287 -0.082 0.000 0.938 167 K CB -0.342 32.133 32.500 -0.043 0.000 0.718 167 K HN 0.595 nan 8.250 nan 0.000 0.442 168 Y N 1.140 121.269 120.300 -0.285 0.000 2.181 168 Y HA -0.158 4.392 4.550 -0.001 0.000 0.288 168 Y C 1.378 177.205 175.900 -0.121 0.000 1.146 168 Y CA 1.503 59.480 58.100 -0.206 0.000 1.164 168 Y CB -0.054 38.200 38.460 -0.344 0.000 0.982 168 Y HN -0.014 nan 8.280 nan 0.000 0.515 169 L N 1.082 122.194 121.223 -0.185 0.000 2.627 169 L HA -0.056 4.284 4.340 -0.000 0.000 0.233 169 L C 0.314 177.082 176.870 -0.170 0.000 1.144 169 L CA 0.516 55.229 54.840 -0.212 0.000 0.892 169 L CB -0.619 41.393 42.059 -0.078 0.000 1.039 169 L HN 0.329 nan 8.230 nan 0.000 0.442 170 N N 0.125 118.735 118.700 -0.151 0.000 2.725 170 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 170 N C -0.044 175.449 175.510 -0.029 0.000 1.103 170 N CA 0.526 53.522 53.050 -0.090 0.000 0.707 170 N CB -1.277 37.150 38.487 -0.101 0.000 1.043 170 N HN 0.151 nan 8.380 nan 0.000 0.553 171 L N 1.410 122.628 121.223 -0.008 0.000 2.543 171 L HA -0.046 4.294 4.340 -0.000 0.000 0.285 171 L C 1.641 178.638 176.870 0.212 0.000 1.236 171 L CA 0.750 55.646 54.840 0.093 0.000 0.871 171 L CB 0.185 42.269 42.059 0.042 0.000 1.121 171 L HN 0.250 nan 8.230 nan 0.000 0.501 172 H N 3.241 122.461 119.070 0.251 0.000 3.092 172 H HA -0.083 4.473 4.556 0.001 0.000 0.332 172 H C 0.978 176.356 175.328 0.084 0.000 1.029 172 H CA 0.873 57.000 56.048 0.132 0.000 1.376 172 H CB 0.778 30.579 29.762 0.065 0.000 1.329 172 H HN 0.823 nan 8.280 nan 0.000 0.598 173 E N 3.126 123.188 120.200 -0.229 0.000 2.204 173 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 173 E C 1.061 177.692 176.600 0.052 0.000 0.990 173 E CA 1.184 57.548 56.400 -0.060 0.000 0.821 173 E CB 0.031 29.640 29.700 -0.151 0.000 0.750 173 E HN 0.513 nan 8.360 nan 0.000 0.477 174 N N 0.356 119.142 118.700 0.144 0.000 2.272 174 N HA -0.119 4.621 4.740 -0.000 0.000 0.185 174 N C 1.162 176.572 175.510 -0.166 0.000 1.014 174 N CA 0.991 53.991 53.050 -0.082 0.000 0.870 174 N CB -0.309 38.013 38.487 -0.275 0.000 0.975 174 N HN 0.247 nan 8.380 nan 0.000 0.433 175 F N 0.516 120.536 119.950 0.116 0.000 2.206 175 F HA 0.021 4.547 4.527 -0.001 0.000 0.298 175 F C 2.018 177.897 175.800 0.132 0.000 1.090 175 F CA 0.409 58.449 58.000 0.068 0.000 1.323 175 F CB -0.251 38.758 39.000 0.015 0.000 1.028 175 F HN -0.005 nan 8.300 nan 0.000 0.492 176 I N -0.038 120.709 120.570 0.295 0.000 2.339 176 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 176 I C 2.288 178.517 176.117 0.186 0.000 1.096 176 I CA 0.934 62.411 61.300 0.296 0.000 1.408 176 I CB -1.319 36.784 38.000 0.172 0.000 1.092 176 I HN 0.117 nan 8.210 nan 0.000 0.423 177 K N 1.322 121.781 120.400 0.098 0.000 1.980 177 K HA -0.179 4.141 4.320 -0.000 0.000 0.223 177 K C 1.269 177.898 176.600 0.049 0.000 1.052 177 K CA 1.512 57.822 56.287 0.038 0.000 0.974 177 K CB 0.109 32.618 32.500 0.015 0.000 0.734 177 K HN 0.089 nan 8.250 nan 0.000 0.447 196 F N 1.377 121.381 119.950 0.089 0.000 2.375 196 F HA 0.882 5.409 4.527 0.000 0.000 0.317 196 F C 0.367 176.163 175.800 -0.006 0.000 1.124 196 F CA -0.732 57.292 58.000 0.041 0.000 1.050 196 F CB 1.674 40.709 39.000 0.059 0.000 1.314 196 F HN 0.369 nan 8.300 nan 0.000 0.511 197 S N 0.076 115.706 115.700 -0.117 0.000 2.542 197 S HA 0.542 5.012 4.470 -0.000 0.000 0.293 197 S C -1.502 173.057 174.600 -0.068 0.000 1.089 197 S CA -0.748 57.330 58.200 -0.204 0.000 0.961 197 S CB 0.897 64.062 63.200 -0.057 0.000 1.062 197 S HN 0.628 nan 8.310 nan 0.000 0.483 198 Y N 2.128 122.420 120.300 -0.013 0.000 2.309 198 Y HA 0.352 4.902 4.550 -0.000 0.000 0.327 198 Y C 1.740 177.658 175.900 0.030 0.000 1.172 198 Y CA 0.023 58.168 58.100 0.075 0.000 1.280 198 Y CB 0.859 39.321 38.460 0.002 0.000 1.234 198 Y HN 0.896 nan 8.280 nan 0.000 0.512 199 T N -0.171 114.501 114.554 0.195 0.000 2.766 199 T HA 0.104 4.454 4.350 -0.000 0.000 0.295 199 T C 1.143 175.894 174.700 0.085 0.000 1.024 199 T CA -0.936 61.228 62.100 0.107 0.000 1.018 199 T CB 0.800 69.725 68.868 0.095 0.000 1.002 199 T HN 0.510 nan 8.240 nan 0.000 0.532 200 K N 0.546 120.973 120.400 0.045 0.000 2.063 200 K HA -0.023 4.297 4.320 -0.000 0.000 0.208 200 K C 2.223 178.831 176.600 0.012 0.000 1.048 200 K CA 1.187 57.486 56.287 0.020 0.000 0.928 200 K CB -0.668 31.839 32.500 0.010 0.000 0.713 200 K HN 0.634 nan 8.250 nan 0.000 0.442 201 I N 1.502 122.090 120.570 0.030 0.000 2.163 201 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 201 I C 1.695 177.820 176.117 0.013 0.000 1.085 201 I CA 1.521 62.839 61.300 0.029 0.000 1.347 201 I CB -0.519 37.513 38.000 0.052 0.000 1.044 201 I HN 0.112 nan 8.210 nan 0.000 0.408 202 D N 0.590 121.013 120.400 0.037 0.000 2.144 202 D HA -0.197 4.443 4.640 -0.000 0.000 0.200 202 D C 2.078 178.234 176.300 -0.239 0.000 0.978 202 D CA 1.246 55.228 54.000 -0.030 0.000 0.833 202 D CB -0.125 40.774 40.800 0.165 0.000 0.961 202 D HN 0.562 nan 8.370 nan 0.000 0.470 203 E N 0.044 120.155 120.200 -0.148 0.000 2.152 203 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 203 E C 2.090 178.567 176.600 -0.205 0.000 0.983 203 E CA 1.251 57.498 56.400 -0.254 0.000 0.818 203 E CB -0.406 29.206 29.700 -0.147 0.000 0.758 203 E HN 0.185 nan 8.360 nan 0.000 0.467 204 G N 1.560 110.289 108.800 -0.119 0.000 2.403 204 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 204 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 204 G C 1.622 176.474 174.900 -0.079 0.000 1.154 204 G CA 0.585 45.636 45.100 -0.081 0.000 0.784 204 G HN 0.183 nan 8.290 nan 0.000 0.538 205 L N -0.072 121.101 121.223 -0.084 0.000 2.017 205 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 205 L C 2.845 179.676 176.870 -0.064 0.000 1.073 205 L CA 1.496 56.320 54.840 -0.026 0.000 0.745 205 L CB -0.282 41.814 42.059 0.062 0.000 0.894 205 L HN 0.196 nan 8.230 nan 0.000 0.432 206 K N 0.019 120.235 120.400 -0.306 0.000 2.026 206 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 206 K C 2.157 178.673 176.600 -0.140 0.000 1.048 206 K CA 1.312 57.420 56.287 -0.298 0.000 0.929 206 K CB -0.116 32.005 32.500 -0.632 0.000 0.713 206 K HN 0.267 nan 8.250 nan 0.000 0.439 207 A N 1.262 123.989 122.820 -0.156 0.000 1.892 207 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 207 A C 2.127 179.681 177.584 -0.050 0.000 1.188 207 A CA 1.525 53.503 52.037 -0.098 0.000 0.631 207 A CB -0.720 18.223 19.000 -0.095 0.000 0.822 207 A HN 0.325 nan 8.150 nan 0.000 0.447 208 L N -1.283 119.919 121.223 -0.035 0.000 2.046 208 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 208 L C 2.665 179.539 176.870 0.006 0.000 1.077 208 L CA 1.765 56.599 54.840 -0.010 0.000 0.747 208 L CB -0.338 41.721 42.059 -0.000 0.000 0.896 208 L HN 0.429 nan 8.230 nan 0.000 0.432 209 E N -0.352 119.863 120.200 0.024 0.000 2.106 209 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 209 E C 1.800 178.417 176.600 0.029 0.000 0.984 209 E CA 1.582 58.010 56.400 0.046 0.000 0.806 209 E CB 0.043 29.808 29.700 0.108 0.000 0.750 209 E HN 0.432 nan 8.360 nan 0.000 0.458 210 T N -2.503 112.060 114.554 0.014 0.000 3.186 210 T HA 0.138 4.488 4.350 -0.000 0.000 0.257 210 T C -0.103 174.592 174.700 -0.008 0.000 1.029 210 T CA 0.174 62.276 62.100 0.004 0.000 0.916 210 T CB -0.768 68.097 68.868 -0.004 0.000 1.041 210 T HN 0.193 nan 8.240 nan 0.000 0.562 211 N N 1.774 120.469 118.700 -0.008 0.000 2.708 211 N HA -0.163 4.577 4.740 -0.000 0.000 0.251 211 N C -0.699 174.799 175.510 -0.018 0.000 1.017 211 N CA 0.826 53.869 53.050 -0.011 0.000 0.742 211 N CB -1.197 37.286 38.487 -0.006 0.000 0.943 211 N HN 0.452 nan 8.380 nan 0.000 0.539 212 D N 0.707 121.090 120.400 -0.028 0.000 2.671 212 D HA 0.008 4.648 4.640 -0.000 0.000 0.228 212 D C 0.911 177.192 176.300 -0.032 0.000 1.102 212 D CA 0.167 54.146 54.000 -0.035 0.000 1.044 212 D CB -0.088 40.681 40.800 -0.052 0.000 1.113 212 D HN 0.338 nan 8.370 nan 0.000 0.480 213 E N 0.694 120.880 120.200 -0.024 0.000 2.394 213 E HA -0.237 4.113 4.350 -0.000 0.000 0.202 213 E C 1.517 178.103 176.600 -0.022 0.000 1.029 213 E CA 0.677 57.065 56.400 -0.020 0.000 0.855 213 E CB 0.332 30.023 29.700 -0.015 0.000 0.770 213 E HN 0.425 nan 8.360 nan 0.000 0.527 214 K N 0.330 120.714 120.400 -0.026 0.000 2.044 214 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 214 K C 2.081 178.663 176.600 -0.031 0.000 1.049 214 K CA 0.455 56.726 56.287 -0.026 0.000 0.945 214 K CB 0.047 32.531 32.500 -0.027 0.000 0.724 214 K HN 0.029 nan 8.250 nan 0.000 0.440 215 L N 1.632 122.831 121.223 -0.040 0.000 2.179 215 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 215 L C 1.869 178.714 176.870 -0.042 0.000 1.096 215 L CA 1.181 55.993 54.840 -0.047 0.000 0.779 215 L CB -0.293 41.726 42.059 -0.066 0.000 0.922 215 L HN 0.193 nan 8.230 nan 0.000 0.443 216 L N -0.683 120.517 121.223 -0.038 0.000 2.051 216 L HA -0.291 4.049 4.340 -0.000 0.000 0.214 216 L C 2.620 179.475 176.870 -0.025 0.000 1.076 216 L CA 1.679 56.500 54.840 -0.032 0.000 0.758 216 L CB -0.574 41.469 42.059 -0.026 0.000 0.890 216 L HN 0.280 nan 8.230 nan 0.000 0.433 217 R N -1.083 119.404 120.500 -0.022 0.000 2.148 217 R HA -0.057 4.283 4.340 -0.000 0.000 0.223 217 R C 2.190 178.479 176.300 -0.019 0.000 1.088 217 R CA 1.353 57.442 56.100 -0.018 0.000 0.985 217 R CB -0.664 29.627 30.300 -0.016 0.000 0.880 217 R HN 0.278 nan 8.270 nan 0.000 0.451 218 T N 1.849 116.389 114.554 -0.023 0.000 2.737 218 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 218 T C 0.986 175.673 174.700 -0.022 0.000 1.040 218 T CA 1.052 63.138 62.100 -0.023 0.000 1.142 218 T CB -0.142 68.708 68.868 -0.029 0.000 0.861 218 T HN 0.068 nan 8.240 nan 0.000 0.456 219 L N 0.888 122.097 121.223 -0.024 0.000 2.454 219 L HA 0.405 4.745 4.340 -0.000 0.000 0.256 219 L C 0.264 177.124 176.870 -0.016 0.000 1.136 219 L CA -1.015 53.812 54.840 -0.022 0.000 0.804 219 L CB 0.284 42.326 42.059 -0.028 0.000 1.181 219 L HN 0.031 nan 8.230 nan 0.000 0.469 220 D N 0.329 120.721 120.400 -0.014 0.000 2.343 220 D HA 0.124 4.764 4.640 -0.000 0.000 0.255 220 D C -1.814 174.481 176.300 -0.008 0.000 1.187 220 D CA -1.300 52.694 54.000 -0.009 0.000 0.875 220 D CB 1.361 42.157 40.800 -0.007 0.000 1.136 220 D HN 0.149 nan 8.370 nan 0.000 0.469 221 P HA -0.098 nan 4.420 nan 0.000 0.217 221 P C 1.162 178.460 177.300 -0.003 0.000 1.150 221 P CA 0.718 63.815 63.100 -0.006 0.000 0.832 221 P CB 0.230 31.927 31.700 -0.005 0.000 0.787 222 S N -0.359 115.340 115.700 -0.002 0.000 2.370 222 S HA -0.148 4.322 4.470 -0.000 0.000 0.226 222 S C 1.751 176.352 174.600 0.001 0.000 1.033 222 S CA 0.998 59.198 58.200 -0.000 0.000 1.011 222 S CB -1.133 62.067 63.200 0.000 0.000 0.852 222 S HN 0.059 nan 8.310 nan 0.000 0.457 223 L N 2.191 123.414 121.223 -0.001 0.000 1.994 223 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 223 L C 1.852 178.722 176.870 -0.000 0.000 1.071 223 L CA 1.701 56.542 54.840 0.000 0.000 0.745 223 L CB -0.837 41.221 42.059 -0.002 0.000 0.892 223 L HN 0.184 nan 8.230 nan 0.000 0.431 224 I N 0.185 120.753 120.570 -0.004 0.000 2.208 224 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 224 I C 1.838 177.955 176.117 0.000 0.000 1.097 224 I CA 0.913 62.210 61.300 -0.004 0.000 1.363 224 I CB -2.229 35.766 38.000 -0.008 0.000 1.051 224 I HN 0.297 nan 8.210 nan 0.000 0.413 228 K N 1.140 121.546 120.400 0.010 0.000 2.026 228 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 228 K C 1.571 178.179 176.600 0.013 0.000 1.048 228 K CA 2.281 58.574 56.287 0.011 0.000 0.929 228 K CB -0.095 32.410 32.500 0.009 0.000 0.713 228 K HN 0.195 nan 8.250 nan 0.000 0.439 229 N N 0.445 119.153 118.700 0.013 0.000 2.149 229 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 229 N C 0.436 175.957 175.510 0.018 0.000 1.019 229 N CA 0.930 53.990 53.050 0.016 0.000 0.857 229 N CB 0.219 38.715 38.487 0.015 0.000 0.997 229 N HN -0.046 nan 8.380 nan 0.000 0.426 233 K N -0.041 120.395 120.400 0.061 0.000 2.432 233 K HA 0.129 4.449 4.320 -0.000 0.000 0.196 233 K C 0.365 177.069 176.600 0.174 0.000 1.038 233 K CA 1.121 57.476 56.287 0.113 0.000 0.986 233 K CB 0.214 32.768 32.500 0.090 0.000 0.782 233 K HN 0.076 nan 8.250 nan 0.000 0.485 234 N N 0.512 119.227 118.700 0.024 0.000 2.351 234 N HA 0.150 4.890 4.740 -0.000 0.000 0.254 234 N C 0.340 175.666 175.510 -0.306 0.000 1.241 234 N CA 0.227 53.146 53.050 -0.218 0.000 0.883 234 N CB 1.460 39.820 38.487 -0.211 0.000 1.202 234 N HN 0.272 nan 8.380 nan 0.000 0.512 235 A N 0.556 123.321 122.820 -0.091 0.000 2.066 235 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 235 A C 1.669 179.211 177.584 -0.070 0.000 1.157 235 A CA 0.579 52.577 52.037 -0.064 0.000 0.670 235 A CB -0.778 18.234 19.000 0.020 0.000 0.804 235 A HN 0.386 nan 8.150 nan 0.000 0.453 236 F N 0.120 120.057 119.950 -0.021 0.000 2.451 236 F HA 0.031 4.558 4.527 0.000 0.000 0.299 236 F C 1.586 177.358 175.800 -0.046 0.000 1.101 236 F CA 1.183 59.168 58.000 -0.024 0.000 1.436 236 F CB -0.362 38.626 39.000 -0.019 0.000 1.074 236 F HN 0.041 nan 8.300 nan 0.000 0.553 237 K N 0.850 120.856 120.400 -0.658 0.000 2.155 237 K HA 0.055 4.375 4.320 -0.000 0.000 0.203 237 K C 2.172 178.635 176.600 -0.228 0.000 1.052 237 K CA 0.970 56.968 56.287 -0.482 0.000 0.948 237 K CB -0.575 31.578 32.500 -0.577 0.000 0.728 237 K HN 0.457 nan 8.250 nan 0.000 0.448 238 G N 1.446 110.146 108.800 -0.166 0.000 3.026 238 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.208 238 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.208 238 G C 0.176 175.059 174.900 -0.028 0.000 1.169 238 G CA 0.054 45.104 45.100 -0.084 0.000 0.788 238 G HN 0.121 nan 8.290 nan 0.000 0.533 242 E N 2.010 122.239 120.200 0.048 0.000 2.180 242 E HA 0.402 4.752 4.350 -0.000 0.000 0.283 242 E C -0.641 175.974 176.600 0.025 0.000 1.061 242 E CA -0.438 55.983 56.400 0.034 0.000 0.861 242 E CB 0.361 30.078 29.700 0.029 0.000 1.056 242 E HN 0.310 nan 8.360 nan 0.000 0.407 243 I N 5.386 125.970 120.570 0.023 0.000 2.331 243 I HA 0.143 4.313 4.170 -0.000 0.000 0.292 243 I C -0.028 176.097 176.117 0.013 0.000 0.998 243 I CA -0.941 60.369 61.300 0.017 0.000 1.267 243 I CB 1.030 39.040 38.000 0.017 0.000 1.386 243 I HN 0.570 nan 8.210 nan 0.000 0.476 244 L N 7.354 128.583 121.223 0.010 0.000 2.456 244 L HA 0.200 4.540 4.340 -0.000 0.000 0.272 244 L C 0.166 177.041 176.870 0.008 0.000 1.189 244 L CA 0.798 55.643 54.840 0.008 0.000 0.846 244 L CB 0.114 42.176 42.059 0.005 0.000 1.111 244 L HN 0.520 nan 8.230 nan 0.000 0.475 245 E N 0.000 120.205 120.200 0.008 0.000 2.725 245 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 245 E CA 0.000 56.404 56.400 0.007 0.000 0.976 245 E CB 0.000 29.705 29.700 0.008 0.000 0.812 245 E HN 0.000 nan 8.360 nan 0.000 0.440