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 3a2c_1_G DATA FIRST_RESID 48 DATA SEQUENCE VKSGLQIKKN AIIDDYKVTS QVLGLGINGK VLQIFNKRTQ EKFALKMLQD DATA SEQUENCE CPKARREVEL HWRASQCPHI VRIVDVYENL YAGRKCLLIV MECLDGGELF DATA SEQUENCE SRIQDRGDQA FTEREASEIM KSIGEAIQYL HSINIAHRDV KPENLLYTSK DATA SEQUENCE RPNAILKLTD FGFAKETTSX XXXXXXXXXX XYVAPEVLXX XXYDKSCDMW DATA SEQUENCE SLGVIMYILL CGYPPFYSNX XXXXXPGMKT RIRMGQYEFP NPEWSEVSEE DATA SEQUENCE VKMLIRNLLK TEPTQRMTIT EFMNHPWIMQ STKVPQTPLH TSRVL 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 48 V HA 0.000 nan 4.120 nan 0.000 0.244 48 V C 0.000 176.117 176.094 0.039 0.000 1.182 48 V CA 0.000 62.323 62.300 0.039 0.000 1.235 48 V CB 0.000 31.844 31.823 0.035 0.000 1.184 49 K N 2.748 123.178 120.400 0.051 0.000 2.267 49 K HA 0.739 5.059 4.320 -0.000 0.000 0.246 49 K C 0.427 177.095 176.600 0.113 0.000 0.954 49 K CA -0.120 56.201 56.287 0.057 0.000 0.824 49 K CB 2.257 34.766 32.500 0.014 0.000 1.167 49 K HN 0.881 nan 8.250 nan 0.000 0.431 50 S N 1.387 117.173 115.700 0.144 0.000 2.563 50 S HA 0.157 4.627 4.470 -0.000 0.000 0.284 50 S C 0.626 175.415 174.600 0.316 0.000 1.331 50 S CA -0.078 58.234 58.200 0.186 0.000 1.047 50 S CB 0.514 63.823 63.200 0.181 0.000 0.859 50 S HN 0.707 nan 8.310 nan 0.000 0.514 51 G N 0.721 109.636 108.800 0.192 0.000 2.621 51 G HA2 0.456 4.416 3.960 -0.000 0.000 0.271 51 G HA3 0.456 4.416 3.960 -0.000 0.000 0.271 51 G C -0.545 174.267 174.900 -0.148 0.000 1.236 51 G CA -0.915 44.278 45.100 0.154 0.000 0.958 51 G HN 0.953 nan 8.290 nan 0.000 0.512 52 L N -0.185 120.710 121.223 -0.546 0.000 2.281 52 L HA 0.335 4.675 4.340 -0.000 0.000 0.285 52 L C 0.402 176.926 176.870 -0.578 0.000 1.074 52 L CA -0.141 54.041 54.840 -1.096 0.000 0.817 52 L CB 1.224 42.601 42.059 -1.138 0.000 1.168 52 L HN 0.500 nan 8.230 nan 0.000 0.434 53 Q N 6.657 126.130 119.800 -0.545 0.000 2.706 53 Q HA 0.265 4.605 4.340 -0.000 0.000 0.250 53 Q C -0.651 175.149 176.000 -0.332 0.000 1.120 53 Q CA -0.533 55.072 55.803 -0.330 0.000 0.972 53 Q CB 0.293 28.887 28.738 -0.239 0.000 1.173 53 Q HN 0.775 nan 8.270 nan 0.000 0.522 54 I N 3.747 124.135 120.570 -0.303 0.000 2.872 54 I HA -0.137 4.032 4.170 -0.000 0.000 0.287 54 I C 0.595 176.577 176.117 -0.225 0.000 1.197 54 I CA 0.875 62.019 61.300 -0.260 0.000 1.390 54 I CB 0.125 38.016 38.000 -0.181 0.000 1.400 54 I HN 0.244 nan 8.210 nan 0.000 0.544 55 K N 7.190 127.398 120.400 -0.319 0.000 2.168 55 K HA 0.208 4.528 4.320 -0.000 0.000 0.258 55 K C 0.604 177.156 176.600 -0.079 0.000 1.010 55 K CA -0.398 55.731 56.287 -0.264 0.000 0.929 55 K CB 1.079 33.258 32.500 -0.535 0.000 0.998 55 K HN 0.493 nan 8.250 nan 0.000 0.479 56 K N 0.706 121.111 120.400 0.009 0.000 2.464 56 K HA 0.010 4.330 4.320 -0.000 0.000 0.206 56 K C -0.058 176.604 176.600 0.104 0.000 1.186 56 K CA -0.044 56.278 56.287 0.058 0.000 0.990 56 K CB 0.344 32.854 32.500 0.017 0.000 1.003 56 K HN 0.672 nan 8.250 nan 0.000 0.562 57 N N 1.313 120.090 118.700 0.128 0.000 2.453 57 N HA 0.167 4.907 4.740 -0.000 0.000 0.253 57 N C -0.159 175.445 175.510 0.156 0.000 1.252 57 N CA -0.285 52.841 53.050 0.126 0.000 0.917 57 N CB 0.524 39.079 38.487 0.114 0.000 1.117 57 N HN 0.001 nan 8.380 nan 0.000 0.442 58 A N 1.687 124.553 122.820 0.075 0.000 2.591 58 A HA -0.091 4.229 4.320 -0.000 0.000 0.244 58 A C 1.219 178.767 177.584 -0.061 0.000 1.031 58 A CA -0.228 51.822 52.037 0.021 0.000 0.767 58 A CB -0.642 18.366 19.000 0.013 0.000 0.942 58 A HN 0.961 nan 8.150 nan 0.000 0.514 59 I N 2.629 123.053 120.570 -0.245 0.000 2.567 59 I HA -0.222 3.948 4.170 -0.000 0.000 0.257 59 I C 1.592 177.565 176.117 -0.240 0.000 1.184 59 I CA 1.781 62.691 61.300 -0.650 0.000 1.451 59 I CB -0.006 37.550 38.000 -0.739 0.000 1.089 59 I HN 0.817 nan 8.210 nan 0.000 0.441 60 I N -2.158 118.351 120.570 -0.102 0.000 3.564 60 I HA 0.007 4.177 4.170 -0.000 0.000 0.294 60 I C 1.435 177.548 176.117 -0.006 0.000 1.289 60 I CA 0.752 62.038 61.300 -0.022 0.000 1.325 60 I CB -0.917 37.081 38.000 -0.002 0.000 1.039 60 I HN -0.036 nan 8.210 nan 0.000 0.474 61 D N 1.743 122.138 120.400 -0.009 0.000 2.263 61 D HA -0.127 4.513 4.640 -0.000 0.000 0.208 61 D C 1.133 177.420 176.300 -0.022 0.000 0.971 61 D CA 1.185 55.186 54.000 0.001 0.000 0.867 61 D CB 0.028 40.843 40.800 0.026 0.000 0.929 61 D HN 0.510 nan 8.370 nan 0.000 0.492 62 D N -1.963 118.412 120.400 -0.041 0.000 2.461 62 D HA 0.050 4.690 4.640 -0.000 0.000 0.266 62 D C 0.037 176.138 176.300 -0.332 0.000 1.085 62 D CA 0.189 54.079 54.000 -0.184 0.000 0.887 62 D CB 0.658 41.355 40.800 -0.172 0.000 1.309 62 D HN 0.182 nan 8.370 nan 0.000 0.498 63 Y N 0.351 120.616 120.300 -0.058 0.000 2.570 63 Y HA 0.330 4.879 4.550 -0.000 0.000 0.345 63 Y C 0.469 176.374 175.900 0.007 0.000 1.014 63 Y CA -1.067 57.018 58.100 -0.024 0.000 1.063 63 Y CB 1.945 40.352 38.460 -0.089 0.000 1.272 63 Y HN -0.447 nan 8.280 nan 0.000 0.477 64 K N 2.149 122.704 120.400 0.259 0.000 2.333 64 K HA 0.320 4.640 4.320 -0.000 0.000 0.241 64 K C -1.289 175.412 176.600 0.168 0.000 1.193 64 K CA -0.010 56.391 56.287 0.190 0.000 1.142 64 K CB -0.270 32.363 32.500 0.222 0.000 1.731 64 K HN 0.519 nan 8.250 nan 0.000 0.344 65 V N 3.232 123.204 119.914 0.098 0.000 2.223 65 V HA -0.019 4.101 4.120 -0.000 0.000 0.249 65 V C 0.723 176.845 176.094 0.046 0.000 1.233 65 V CA -0.343 61.985 62.300 0.046 0.000 1.131 65 V CB 0.182 31.991 31.823 -0.023 0.000 1.298 65 V HN 0.560 nan 8.190 nan 0.000 0.498 66 T N 3.015 117.610 114.554 0.068 0.000 2.871 66 T HA -0.031 4.319 4.350 -0.000 0.000 0.296 66 T C 1.553 176.281 174.700 0.046 0.000 0.998 66 T CA 0.434 62.569 62.100 0.058 0.000 1.162 66 T CB 0.534 69.442 68.868 0.067 0.000 0.947 66 T HN 0.935 nan 8.240 nan 0.000 0.536 67 S N 3.593 119.325 115.700 0.054 0.000 2.528 67 S HA -0.220 4.250 4.470 -0.000 0.000 0.244 67 S C 1.834 176.470 174.600 0.060 0.000 0.982 67 S CA 1.184 59.426 58.200 0.071 0.000 0.953 67 S CB -0.466 62.788 63.200 0.089 0.000 0.754 67 S HN 0.954 nan 8.310 nan 0.000 0.529 68 Q N 1.330 121.157 119.800 0.045 0.000 2.230 68 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 68 Q C 2.145 178.158 176.000 0.022 0.000 0.963 68 Q CA 1.493 57.318 55.803 0.038 0.000 0.866 68 Q CB -0.755 28.006 28.738 0.038 0.000 0.931 68 Q HN 0.673 nan 8.270 nan 0.000 0.452 69 V N -1.527 118.393 119.914 0.011 0.000 2.379 69 V HA -0.133 3.987 4.120 -0.000 0.000 0.243 69 V C 2.222 178.278 176.094 -0.063 0.000 1.035 69 V CA 0.326 62.616 62.300 -0.017 0.000 1.035 69 V CB -0.704 31.109 31.823 -0.017 0.000 0.673 69 V HN 0.145 nan 8.190 nan 0.000 0.457 70 L N 2.116 123.282 121.223 -0.096 0.000 1.957 70 L HA -0.175 4.165 4.340 -0.000 0.000 0.228 70 L C 2.939 179.667 176.870 -0.238 0.000 1.086 70 L CA 2.975 57.662 54.840 -0.256 0.000 0.796 70 L CB -2.331 39.524 42.059 -0.341 0.000 0.900 70 L HN 0.498 nan 8.230 nan 0.000 0.439 71 G N -1.028 107.723 108.800 -0.081 0.000 2.485 71 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.221 71 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.221 71 G C 1.832 176.724 174.900 -0.014 0.000 1.115 71 G CA 0.900 46.006 45.100 0.010 0.000 0.751 71 G HN 0.320 nan 8.290 nan 0.000 0.567 72 L N 0.152 121.360 121.223 -0.025 0.000 2.049 72 L HA 0.113 4.453 4.340 -0.000 0.000 0.203 72 L C 3.176 180.023 176.870 -0.038 0.000 1.074 72 L CA 0.945 55.774 54.840 -0.018 0.000 0.749 72 L CB -0.664 41.390 42.059 -0.008 0.000 0.907 72 L HN 0.304 nan 8.230 nan 0.000 0.439 73 G N -0.113 108.647 108.800 -0.066 0.000 2.462 73 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 73 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 73 G C 1.563 176.411 174.900 -0.087 0.000 1.121 73 G CA 0.507 45.561 45.100 -0.076 0.000 0.758 73 G HN 0.377 nan 8.290 nan 0.000 0.559 74 I N 1.189 121.688 120.570 -0.117 0.000 2.830 74 I HA -0.072 4.098 4.170 -0.000 0.000 0.263 74 I C 0.850 176.946 176.117 -0.036 0.000 1.230 74 I CA 0.930 62.166 61.300 -0.106 0.000 1.480 74 I CB 0.026 37.945 38.000 -0.136 0.000 1.095 74 I HN 0.288 nan 8.210 nan 0.000 0.455 75 N N 0.087 118.774 118.700 -0.021 0.000 2.535 75 N HA 0.334 5.074 4.740 -0.000 0.000 0.294 75 N C 0.523 176.032 175.510 -0.002 0.000 1.408 75 N CA 0.233 53.282 53.050 -0.001 0.000 0.927 75 N CB 0.920 39.414 38.487 0.011 0.000 1.276 75 N HN 0.239 nan 8.380 nan 0.000 0.505 76 G N -0.427 108.367 108.800 -0.010 0.000 2.284 76 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 76 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 76 G C -0.036 174.860 174.900 -0.007 0.000 1.009 76 G CA -0.409 44.687 45.100 -0.006 0.000 0.625 76 G HN 0.383 nan 8.290 nan 0.000 0.501 77 K N 0.873 121.267 120.400 -0.009 0.000 2.382 77 K HA 0.559 4.879 4.320 -0.000 0.000 0.275 77 K C 0.341 176.933 176.600 -0.014 0.000 1.009 77 K CA -0.043 56.239 56.287 -0.007 0.000 0.970 77 K CB 1.309 33.805 32.500 -0.007 0.000 0.934 77 K HN 0.234 nan 8.250 nan 0.000 0.479 78 V N 5.595 125.504 119.914 -0.008 0.000 2.370 78 V HA 0.373 4.493 4.120 -0.000 0.000 0.283 78 V C -0.232 175.851 176.094 -0.018 0.000 1.023 78 V CA -0.766 61.527 62.300 -0.012 0.000 0.857 78 V CB 0.578 32.403 31.823 0.003 0.000 0.985 78 V HN 0.484 nan 8.190 nan 0.000 0.443 79 L N 4.082 125.285 121.223 -0.034 0.000 2.334 79 L HA 0.616 4.956 4.340 -0.000 0.000 0.273 79 L C -0.078 176.755 176.870 -0.062 0.000 1.013 79 L CA -0.607 54.211 54.840 -0.038 0.000 0.816 79 L CB 1.684 43.721 42.059 -0.038 0.000 1.278 79 L HN 0.579 nan 8.230 nan 0.000 0.431 80 Q N 3.292 123.045 119.800 -0.078 0.000 2.293 80 Q HA 0.628 4.968 4.340 -0.000 0.000 0.251 80 Q C -0.854 175.003 176.000 -0.238 0.000 0.930 80 Q CA -0.346 55.357 55.803 -0.167 0.000 0.893 80 Q CB 1.369 29.993 28.738 -0.189 0.000 1.215 80 Q HN 0.646 nan 8.270 nan 0.000 0.425 81 I N -1.367 118.998 120.570 -0.342 0.000 3.466 81 I HA 0.651 4.821 4.170 -0.000 0.000 0.311 81 I C -1.418 174.409 176.117 -0.484 0.000 1.155 81 I CA -1.396 59.748 61.300 -0.261 0.000 0.959 81 I CB 1.862 39.824 38.000 -0.064 0.000 1.332 81 I HN 0.512 nan 8.210 nan 0.000 0.483 82 F N 0.816 120.924 119.950 0.264 0.000 2.561 82 F HA 0.392 4.919 4.527 -0.000 0.000 0.313 82 F C 0.073 176.078 175.800 0.342 0.000 1.126 82 F CA -0.714 57.471 58.000 0.309 0.000 0.918 82 F CB 1.456 40.557 39.000 0.169 0.000 1.199 82 F HN 0.479 nan 8.300 nan 0.000 0.444 83 N N 3.081 122.081 118.700 0.500 0.000 2.468 83 N HA 0.017 4.757 4.740 -0.000 0.000 0.265 83 N C 0.796 176.338 175.510 0.053 0.000 1.199 83 N CA 0.329 53.410 53.050 0.051 0.000 0.928 83 N CB 1.013 39.558 38.487 0.097 0.000 1.059 83 N HN 0.754 nan 8.380 nan 0.000 0.467 84 K N 2.820 123.172 120.400 -0.080 0.000 2.057 84 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 84 K C 1.903 178.499 176.600 -0.006 0.000 1.049 84 K CA 1.372 57.649 56.287 -0.018 0.000 0.931 84 K CB 0.055 32.524 32.500 -0.051 0.000 0.714 84 K HN 0.636 nan 8.250 nan 0.000 0.440 85 R N -0.518 119.965 120.500 -0.029 0.000 2.200 85 R HA 0.027 4.367 4.340 -0.000 0.000 0.208 85 R C 0.923 177.235 176.300 0.020 0.000 1.033 85 R CA 1.411 57.505 56.100 -0.010 0.000 1.000 85 R CB 0.117 30.402 30.300 -0.024 0.000 0.906 85 R HN -0.052 nan 8.270 nan 0.000 0.462 86 T N -0.433 114.150 114.554 0.050 0.000 2.971 86 T HA 0.029 4.379 4.350 -0.000 0.000 0.252 86 T C 0.291 175.058 174.700 0.113 0.000 1.022 86 T CA 0.376 62.525 62.100 0.082 0.000 0.980 86 T CB 0.435 69.373 68.868 0.116 0.000 1.044 86 T HN 0.254 nan 8.240 nan 0.000 0.501 87 Q N 1.295 121.181 119.800 0.145 0.000 2.253 87 Q HA -0.220 4.120 4.340 -0.000 0.000 0.186 87 Q C 0.191 176.374 176.000 0.305 0.000 0.624 87 Q CA 1.571 57.487 55.803 0.189 0.000 1.417 87 Q CB -1.695 27.093 28.738 0.084 0.000 1.543 87 Q HN 0.732 nan 8.270 nan 0.000 0.809 88 E N 1.178 121.530 120.200 0.253 0.000 2.502 88 E HA 0.018 4.368 4.350 -0.000 0.000 0.261 88 E C -0.073 176.669 176.600 0.236 0.000 0.974 88 E CA 0.654 57.166 56.400 0.188 0.000 0.936 88 E CB 0.417 30.193 29.700 0.127 0.000 0.926 88 E HN 0.356 nan 8.360 nan 0.000 0.459 89 K N 2.719 123.120 120.400 0.002 0.000 2.098 89 K HA 0.434 4.754 4.320 -0.000 0.000 0.257 89 K C -1.004 175.364 176.600 -0.387 0.000 0.999 89 K CA -0.469 55.727 56.287 -0.152 0.000 0.924 89 K CB 0.879 33.236 32.500 -0.239 0.000 1.028 89 K HN 0.300 nan 8.250 nan 0.000 0.466 90 F N -0.654 119.181 119.950 -0.192 0.000 2.745 90 F HA 0.552 5.079 4.527 -0.000 0.000 0.316 90 F C -0.796 174.903 175.800 -0.168 0.000 1.155 90 F CA -0.939 56.995 58.000 -0.110 0.000 0.937 90 F CB 2.027 41.007 39.000 -0.033 0.000 1.361 90 F HN 0.761 nan 8.300 nan 0.000 0.472 91 A N 1.093 123.975 122.820 0.104 0.000 2.337 91 A HA 0.872 5.191 4.320 -0.000 0.000 0.331 91 A C -2.027 175.540 177.584 -0.027 0.000 1.137 91 A CA -0.622 51.417 52.037 0.004 0.000 0.807 91 A CB 1.573 20.580 19.000 0.012 0.000 1.250 91 A HN 0.704 nan 8.150 nan 0.000 0.468 92 L N 0.945 122.133 121.223 -0.059 0.000 2.409 92 L HA 0.627 4.967 4.340 -0.000 0.000 0.272 92 L C -0.516 176.321 176.870 -0.055 0.000 0.980 92 L CA -0.236 54.551 54.840 -0.088 0.000 0.826 92 L CB 1.691 43.668 42.059 -0.136 0.000 1.268 92 L HN 0.721 nan 8.230 nan 0.000 0.407 93 K N 5.922 126.298 120.400 -0.040 0.000 2.292 93 K HA 0.671 4.991 4.320 -0.000 0.000 0.257 93 K C -1.544 175.036 176.600 -0.033 0.000 0.940 93 K CA -0.600 55.675 56.287 -0.021 0.000 0.811 93 K CB 1.366 33.877 32.500 0.018 0.000 1.120 93 K HN 0.764 nan 8.250 nan 0.000 0.428 94 M N 5.698 125.271 119.600 -0.045 0.000 2.227 94 M HA 0.390 4.870 4.480 -0.000 0.000 0.335 94 M C -0.895 175.386 176.300 -0.030 0.000 1.053 94 M CA -0.775 54.492 55.300 -0.056 0.000 0.973 94 M CB 1.493 34.026 32.600 -0.112 0.000 1.623 94 M HN 0.372 nan 8.290 nan 0.000 0.434 95 L N 1.978 123.194 121.223 -0.011 0.000 2.334 95 L HA 0.475 4.815 4.340 -0.000 0.000 0.273 95 L C -0.061 176.816 176.870 0.012 0.000 1.013 95 L CA -0.881 53.963 54.840 0.007 0.000 0.816 95 L CB 1.968 44.040 42.059 0.022 0.000 1.278 95 L HN 0.665 nan 8.230 nan 0.000 0.431 96 Q N 1.615 121.428 119.800 0.022 0.000 2.297 96 Q HA -0.012 4.328 4.340 -0.000 0.000 0.267 96 Q C -0.464 175.556 176.000 0.033 0.000 1.006 96 Q CA -0.290 55.533 55.803 0.034 0.000 0.896 96 Q CB 0.753 29.514 28.738 0.038 0.000 1.186 96 Q HN 0.353 nan 8.270 nan 0.000 0.392 97 D N 3.931 124.352 120.400 0.034 0.000 2.349 97 D HA 0.083 4.723 4.640 -0.000 0.000 0.266 97 D C -0.845 175.472 176.300 0.028 0.000 1.293 97 D CA 0.056 54.073 54.000 0.029 0.000 0.926 97 D CB -0.390 40.427 40.800 0.028 0.000 1.090 97 D HN 0.599 nan 8.370 nan 0.000 0.502 98 C N 2.420 121.737 119.300 0.028 0.000 3.340 98 C HA 0.596 5.056 4.460 -0.000 0.000 0.333 98 C C -1.832 173.175 174.990 0.028 0.000 1.464 98 C CA -1.456 57.578 59.018 0.027 0.000 1.337 98 C CB 1.151 28.909 27.740 0.030 0.000 1.740 98 C HN 0.255 nan 8.230 nan 0.000 0.450 99 P HA -0.051 nan 4.420 nan 0.000 0.217 99 P C 1.414 178.737 177.300 0.037 0.000 1.150 99 P CA 1.603 64.720 63.100 0.027 0.000 0.832 99 P CB 0.049 31.763 31.700 0.023 0.000 0.787 100 K N 0.204 120.629 120.400 0.042 0.000 2.009 100 K HA -0.092 4.228 4.320 -0.000 0.000 0.210 100 K C 2.060 178.697 176.600 0.063 0.000 1.049 100 K CA 1.858 58.179 56.287 0.057 0.000 0.929 100 K CB -1.337 31.200 32.500 0.062 0.000 0.714 100 K HN -0.043 nan 8.250 nan 0.000 0.440 101 A N 0.795 123.646 122.820 0.053 0.000 1.902 101 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 101 A C 2.041 179.656 177.584 0.051 0.000 1.181 101 A CA 1.482 53.551 52.037 0.052 0.000 0.623 101 A CB -0.398 18.626 19.000 0.040 0.000 0.818 101 A HN 0.172 nan 8.150 nan 0.000 0.443 102 R N -0.628 119.896 120.500 0.040 0.000 2.120 102 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 102 R C 2.318 178.646 176.300 0.048 0.000 1.123 102 R CA 1.340 57.459 56.100 0.032 0.000 0.975 102 R CB -0.582 29.730 30.300 0.020 0.000 0.866 102 R HN 0.680 nan 8.270 nan 0.000 0.446 103 R N 1.261 121.796 120.500 0.059 0.000 2.075 103 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 103 R C 2.062 178.425 176.300 0.106 0.000 1.126 103 R CA 1.704 57.850 56.100 0.076 0.000 0.963 103 R CB -0.103 30.242 30.300 0.074 0.000 0.858 103 R HN 0.278 nan 8.270 nan 0.000 0.435 104 E N -0.092 120.175 120.200 0.113 0.000 2.038 104 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 104 E C 1.871 178.566 176.600 0.159 0.000 1.000 104 E CA 1.765 58.256 56.400 0.153 0.000 0.803 104 E CB 0.039 29.821 29.700 0.137 0.000 0.750 104 E HN 0.218 nan 8.360 nan 0.000 0.448 105 V N 1.418 121.399 119.914 0.112 0.000 2.407 105 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 105 V C 2.425 178.592 176.094 0.122 0.000 1.055 105 V CA 2.213 64.568 62.300 0.092 0.000 1.049 105 V CB -0.570 31.270 31.823 0.029 0.000 0.662 105 V HN 0.381 nan 8.190 nan 0.000 0.455 106 E N 0.155 120.421 120.200 0.110 0.000 2.015 106 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 106 E C 2.283 178.992 176.600 0.181 0.000 0.991 106 E CA 1.274 57.755 56.400 0.135 0.000 0.802 106 E CB -0.119 29.635 29.700 0.090 0.000 0.759 106 E HN 0.551 nan 8.360 nan 0.000 0.447 107 L N 0.004 121.323 121.223 0.159 0.000 2.042 107 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 107 L C 2.729 179.662 176.870 0.105 0.000 1.076 107 L CA 1.751 56.693 54.840 0.171 0.000 0.749 107 L CB -0.721 41.472 42.059 0.224 0.000 0.893 107 L HN 0.370 nan 8.230 nan 0.000 0.432 108 H N -0.971 118.017 119.070 -0.136 0.000 2.363 108 H HA -0.241 4.315 4.556 -0.000 0.000 0.301 108 H C 2.243 177.411 175.328 -0.266 0.000 1.074 108 H CA 1.231 56.939 56.048 -0.567 0.000 1.354 108 H CB -0.042 29.413 29.762 -0.511 0.000 1.397 108 H HN 0.438 nan 8.280 nan 0.000 0.516 109 W N 2.337 123.573 121.300 -0.107 0.000 2.321 109 W HA -0.221 4.439 4.660 -0.000 0.000 0.306 109 W C 1.801 178.304 176.519 -0.026 0.000 1.217 109 W CA 1.402 58.680 57.345 -0.110 0.000 1.257 109 W CB -0.130 29.282 29.460 -0.079 0.000 1.145 109 W HN 0.266 nan 8.180 nan 0.000 0.509 110 R N 0.022 120.540 120.500 0.030 0.000 2.092 110 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 110 R C 2.411 178.741 176.300 0.050 0.000 1.119 110 R CA 1.422 57.529 56.100 0.011 0.000 0.970 110 R CB -0.915 29.456 30.300 0.118 0.000 0.864 110 R HN 0.132 nan 8.270 nan 0.000 0.440 111 A N 0.745 123.605 122.820 0.068 0.000 2.121 111 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 111 A C 2.065 179.683 177.584 0.058 0.000 1.154 111 A CA 1.187 53.339 52.037 0.192 0.000 0.679 111 A CB -0.178 18.903 19.000 0.135 0.000 0.795 111 A HN 0.193 nan 8.150 nan 0.000 0.458 112 S N 0.005 115.626 115.700 -0.131 0.000 2.423 112 S HA -0.182 4.288 4.470 -0.000 0.000 0.231 112 S C 1.896 176.339 174.600 -0.262 0.000 1.014 112 S CA 1.262 59.329 58.200 -0.220 0.000 0.965 112 S CB -0.274 62.659 63.200 -0.446 0.000 0.785 112 S HN 0.742 nan 8.310 nan 0.000 0.495 113 Q N 0.164 119.787 119.800 -0.295 0.000 2.135 113 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 113 Q C 1.298 177.090 176.000 -0.347 0.000 0.981 113 Q CA 0.716 56.342 55.803 -0.295 0.000 0.856 113 Q CB -0.366 28.232 28.738 -0.233 0.000 0.902 113 Q HN 0.555 nan 8.270 nan 0.000 0.425 114 C N 3.492 122.505 119.300 -0.477 0.000 2.624 114 C HA 0.129 4.589 4.460 -0.000 0.000 0.397 114 C C -1.092 173.795 174.990 -0.172 0.000 1.331 114 C CA -1.841 56.907 59.018 -0.449 0.000 1.716 114 C CB 0.261 27.695 27.740 -0.509 0.000 2.452 114 C HN 0.323 nan 8.230 nan 0.000 0.586 115 P HA -0.096 nan 4.420 nan 0.000 0.234 115 P C 0.866 178.070 177.300 -0.161 0.000 1.167 115 P CA 1.434 64.452 63.100 -0.136 0.000 0.763 115 P CB -0.246 31.364 31.700 -0.151 0.000 0.835 116 H N -0.824 118.209 119.070 -0.062 0.000 2.553 116 H HA 0.142 4.698 4.556 -0.000 0.000 0.265 116 H C 0.938 176.264 175.328 -0.004 0.000 0.964 116 H CA 0.071 56.097 56.048 -0.038 0.000 1.156 116 H CB 0.507 30.247 29.762 -0.037 0.000 1.411 116 H HN 0.107 nan 8.280 nan 0.000 0.558 117 I N 1.583 122.224 120.570 0.119 0.000 2.472 117 I HA 0.001 4.171 4.170 -0.000 0.000 0.290 117 I C 0.829 177.016 176.117 0.117 0.000 1.016 117 I CA -0.467 60.929 61.300 0.160 0.000 1.348 117 I CB 1.800 39.916 38.000 0.194 0.000 1.417 117 I HN -0.216 nan 8.210 nan 0.000 0.521 118 V N 7.121 127.138 119.914 0.171 0.000 2.673 118 V HA 0.058 4.178 4.120 -0.000 0.000 0.303 118 V C 0.782 176.960 176.094 0.140 0.000 1.046 118 V CA -0.159 62.225 62.300 0.140 0.000 1.126 118 V CB 0.570 32.493 31.823 0.167 0.000 0.934 118 V HN 0.839 nan 8.190 nan 0.000 0.487 119 R N 5.698 126.221 120.500 0.039 0.000 2.389 119 R HA 0.399 4.738 4.340 -0.000 0.000 0.295 119 R C -0.325 175.951 176.300 -0.040 0.000 1.075 119 R CA -0.460 55.622 56.100 -0.030 0.000 1.005 119 R CB 0.529 30.813 30.300 -0.026 0.000 0.987 119 R HN 0.798 nan 8.270 nan 0.000 0.452 120 I N 5.533 126.025 120.570 -0.130 0.000 2.337 120 I HA -0.008 4.162 4.170 -0.000 0.000 0.291 120 I C 1.131 177.316 176.117 0.114 0.000 1.046 120 I CA -0.338 60.934 61.300 -0.048 0.000 1.324 120 I CB 1.625 39.600 38.000 -0.042 0.000 1.409 120 I HN 0.610 nan 8.210 nan 0.000 0.494 121 V N 5.752 125.734 119.914 0.112 0.000 2.273 121 V HA -0.093 4.027 4.120 -0.000 0.000 0.242 121 V C 0.103 176.258 176.094 0.101 0.000 1.035 121 V CA 1.572 63.951 62.300 0.132 0.000 1.013 121 V CB -0.463 31.423 31.823 0.106 0.000 0.652 121 V HN 0.946 nan 8.190 nan 0.000 0.452 122 D N -3.010 117.404 120.400 0.023 0.000 2.713 122 D HA 0.480 5.120 4.640 -0.000 0.000 0.306 122 D C -1.296 174.923 176.300 -0.134 0.000 1.299 122 D CA -0.438 53.512 54.000 -0.083 0.000 0.823 122 D CB 1.937 42.623 40.800 -0.190 0.000 1.353 122 D HN -0.098 nan 8.370 nan 0.000 0.447 123 V N 0.229 119.977 119.914 -0.277 0.000 2.588 123 V HA 0.503 4.623 4.120 -0.000 0.000 0.304 123 V C -1.292 174.619 176.094 -0.305 0.000 1.042 123 V CA -0.634 61.550 62.300 -0.193 0.000 0.877 123 V CB 1.082 32.795 31.823 -0.184 0.000 0.996 123 V HN 0.499 nan 8.190 nan 0.000 0.425 124 Y N 1.782 122.036 120.300 -0.077 0.000 2.446 124 Y HA 0.564 5.114 4.550 -0.000 0.000 0.338 124 Y C 0.302 176.176 175.900 -0.044 0.000 1.055 124 Y CA -0.747 57.321 58.100 -0.053 0.000 1.101 124 Y CB 1.775 40.213 38.460 -0.037 0.000 1.221 124 Y HN 0.643 nan 8.280 nan 0.000 0.460 125 E N 2.694 122.965 120.200 0.118 0.000 2.129 125 E HA 0.396 4.746 4.350 -0.000 0.000 0.268 125 E C -1.503 175.153 176.600 0.093 0.000 0.900 125 E CA -0.403 56.041 56.400 0.074 0.000 0.755 125 E CB 0.509 30.225 29.700 0.026 0.000 1.117 125 E HN 0.802 nan 8.360 nan 0.000 0.410 126 N N 3.482 122.233 118.700 0.087 0.000 2.262 126 N HA 0.298 5.038 4.740 -0.000 0.000 0.295 126 N C -1.319 174.243 175.510 0.087 0.000 1.161 126 N CA -0.919 52.182 53.050 0.084 0.000 0.767 126 N CB 1.172 39.707 38.487 0.081 0.000 1.499 126 N HN 0.270 nan 8.380 nan 0.000 0.476 127 L N 2.256 123.525 121.223 0.075 0.000 2.410 127 L HA 0.207 4.547 4.340 -0.000 0.000 0.273 127 L C -0.589 176.353 176.870 0.121 0.000 1.144 127 L CA 0.495 55.378 54.840 0.071 0.000 0.863 127 L CB -1.039 41.038 42.059 0.030 0.000 1.140 127 L HN 0.597 nan 8.230 nan 0.000 0.463 128 Y N 2.426 122.728 120.300 0.004 0.000 2.361 128 Y HA 0.533 5.083 4.550 -0.000 0.000 0.337 128 Y C 0.658 176.560 175.900 0.003 0.000 0.965 128 Y CA -0.729 57.372 58.100 0.001 0.000 1.091 128 Y CB 1.672 40.132 38.460 -0.000 0.000 1.182 128 Y HN 0.754 nan 8.280 nan 0.000 0.450 129 A N 4.003 126.392 122.820 -0.720 0.000 2.665 129 A HA -0.077 4.243 4.320 -0.000 0.000 0.301 129 A C 1.750 179.238 177.584 -0.161 0.000 1.509 129 A CA 1.804 53.591 52.037 -0.417 0.000 0.789 129 A CB -2.124 16.658 19.000 -0.364 0.000 1.024 129 A HN 2.435 nan 8.150 nan 0.000 0.460 130 G N -2.051 106.681 108.800 -0.115 0.000 2.228 130 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.270 130 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.270 130 G C 0.322 175.217 174.900 -0.010 0.000 0.976 130 G CA 1.322 46.393 45.100 -0.048 0.000 0.636 130 G HN 1.311 nan 8.290 nan 0.000 0.542 131 R N -0.096 120.411 120.500 0.012 0.000 2.528 131 R HA 0.629 4.969 4.340 -0.000 0.000 0.271 131 R C 0.217 176.556 176.300 0.064 0.000 1.056 131 R CA -0.560 55.566 56.100 0.044 0.000 1.117 131 R CB 0.910 31.250 30.300 0.067 0.000 1.085 131 R HN 0.182 nan 8.270 nan 0.000 0.530 132 K N 1.450 121.882 120.400 0.054 0.000 2.211 132 K HA 0.355 4.675 4.320 -0.000 0.000 0.275 132 K C -1.221 175.414 176.600 0.059 0.000 1.024 132 K CA -0.458 55.861 56.287 0.054 0.000 0.887 132 K CB 0.602 33.123 32.500 0.035 0.000 1.084 132 K HN 0.783 nan 8.250 nan 0.000 0.463 133 C N 2.652 121.990 119.300 0.065 0.000 3.086 133 C HA 0.539 4.999 4.460 -0.000 0.000 0.311 133 C C -1.147 173.867 174.990 0.041 0.000 1.260 133 C CA -1.584 57.464 59.018 0.051 0.000 1.426 133 C CB 0.326 28.099 27.740 0.055 0.000 1.826 133 C HN 0.474 nan 8.230 nan 0.000 0.474 134 L N 2.268 123.508 121.223 0.027 0.000 2.305 134 L HA 0.543 4.883 4.340 -0.000 0.000 0.281 134 L C -0.280 176.602 176.870 0.020 0.000 1.085 134 L CA -0.197 54.659 54.840 0.026 0.000 0.813 134 L CB 0.760 42.828 42.059 0.015 0.000 1.157 134 L HN 0.627 nan 8.230 nan 0.000 0.436 135 L N 5.284 126.535 121.223 0.045 0.000 2.294 135 L HA 0.469 4.809 4.340 -0.000 0.000 0.283 135 L C 0.088 176.988 176.870 0.049 0.000 1.015 135 L CA 0.146 55.001 54.840 0.025 0.000 0.831 135 L CB 1.066 43.127 42.059 0.003 0.000 1.217 135 L HN 0.358 nan 8.230 nan 0.000 0.420 136 I N 4.009 124.579 120.570 -0.000 0.000 2.312 136 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 136 I C -0.377 175.716 176.117 -0.040 0.000 1.008 136 I CA -0.713 60.581 61.300 -0.010 0.000 1.226 136 I CB 1.391 39.390 38.000 -0.002 0.000 1.371 136 I HN 0.149 nan 8.210 nan 0.000 0.468 137 V N 7.768 127.650 119.914 -0.054 0.000 2.350 137 V HA 0.390 4.510 4.120 -0.000 0.000 0.276 137 V C 0.280 176.363 176.094 -0.018 0.000 1.028 137 V CA -0.266 61.965 62.300 -0.117 0.000 0.860 137 V CB 1.219 32.873 31.823 -0.282 0.000 0.990 137 V HN 0.688 nan 8.190 nan 0.000 0.453 138 M N 3.428 123.054 119.600 0.042 0.000 2.654 138 M HA 0.456 4.936 4.480 -0.000 0.000 0.310 138 M C 0.361 176.797 176.300 0.227 0.000 1.211 138 M CA -0.612 54.748 55.300 0.099 0.000 0.947 138 M CB 1.545 34.189 32.600 0.074 0.000 1.647 138 M HN 0.771 nan 8.290 nan 0.000 0.481 139 E N 0.256 120.566 120.200 0.182 0.000 2.442 139 E HA 0.006 4.356 4.350 -0.000 0.000 0.262 139 E C -0.973 175.645 176.600 0.030 0.000 1.004 139 E CA -0.391 56.071 56.400 0.103 0.000 0.928 139 E CB 0.717 30.438 29.700 0.034 0.000 0.937 139 E HN 0.612 nan 8.360 nan 0.000 0.446 140 C N 5.592 124.849 119.300 -0.071 0.000 2.394 140 C HA 0.300 4.760 4.460 -0.000 0.000 0.362 140 C C 0.069 175.030 174.990 -0.048 0.000 1.268 140 C CA -0.587 58.393 59.018 -0.063 0.000 1.828 140 C CB -1.424 26.240 27.740 -0.127 0.000 2.442 140 C HN 0.656 nan 8.230 nan 0.000 0.549 141 L N 6.656 127.871 121.223 -0.014 0.000 2.259 141 L HA 0.340 4.680 4.340 -0.000 0.000 0.288 141 L C 0.532 177.408 176.870 0.010 0.000 1.051 141 L CA 0.125 54.965 54.840 0.001 0.000 0.824 141 L CB 0.718 42.783 42.059 0.011 0.000 1.206 141 L HN 0.630 nan 8.230 nan 0.000 0.429 142 D N 1.768 122.175 120.400 0.012 0.000 2.433 142 D HA 0.102 4.742 4.640 -0.000 0.000 0.211 142 D C 1.650 177.970 176.300 0.034 0.000 1.114 142 D CA 0.224 54.232 54.000 0.012 0.000 0.837 142 D CB 0.931 41.726 40.800 -0.008 0.000 0.984 142 D HN 0.623 nan 8.370 nan 0.000 0.505 143 G N -0.405 108.437 108.800 0.071 0.000 2.712 143 G HA2 0.381 4.341 3.960 -0.000 0.000 0.212 143 G HA3 0.381 4.341 3.960 -0.000 0.000 0.212 143 G C 0.901 175.868 174.900 0.113 0.000 1.142 143 G CA 0.399 45.555 45.100 0.094 0.000 0.789 143 G HN 0.514 nan 8.290 nan 0.000 0.535 144 G N -0.379 108.489 108.800 0.112 0.000 2.663 144 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 144 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 144 G C -0.529 174.455 174.900 0.139 0.000 1.288 144 G CA -0.678 44.484 45.100 0.103 0.000 0.836 144 G HN 0.365 nan 8.290 nan 0.000 0.584 145 E N 0.198 120.458 120.200 0.099 0.000 2.376 145 E HA 0.248 4.598 4.350 -0.000 0.000 0.266 145 E C 1.745 178.401 176.600 0.094 0.000 1.009 145 E CA -0.026 56.420 56.400 0.077 0.000 0.902 145 E CB 1.317 31.069 29.700 0.087 0.000 0.972 145 E HN 0.800 nan 8.360 nan 0.000 0.439 146 L N 3.809 125.019 121.223 -0.022 0.000 2.058 146 L HA -0.319 4.021 4.340 -0.000 0.000 0.226 146 L C 1.545 178.350 176.870 -0.107 0.000 1.089 146 L CA 2.044 56.824 54.840 -0.100 0.000 0.799 146 L CB -0.478 41.329 42.059 -0.420 0.000 0.900 146 L HN 0.649 nan 8.230 nan 0.000 0.442 147 F N -1.085 118.886 119.950 0.035 0.000 2.293 147 F HA -0.103 4.424 4.527 -0.000 0.000 0.297 147 F C 2.809 178.598 175.800 -0.019 0.000 1.089 147 F CA 1.105 59.095 58.000 -0.017 0.000 1.377 147 F CB -0.542 38.452 39.000 -0.009 0.000 1.051 147 F HN 0.249 nan 8.300 nan 0.000 0.511 148 S N 0.567 116.373 115.700 0.177 0.000 2.389 148 S HA -0.247 4.223 4.470 -0.000 0.000 0.231 148 S C 2.292 176.922 174.600 0.051 0.000 1.052 148 S CA 1.569 59.829 58.200 0.101 0.000 1.053 148 S CB -0.180 63.072 63.200 0.086 0.000 0.886 148 S HN 0.300 nan 8.310 nan 0.000 0.456 149 R N 0.239 120.758 120.500 0.031 0.000 2.062 149 R HA 0.118 4.458 4.340 -0.000 0.000 0.229 149 R C 2.418 178.675 176.300 -0.072 0.000 1.128 149 R CA 1.464 57.539 56.100 -0.042 0.000 0.960 149 R CB -0.718 29.511 30.300 -0.119 0.000 0.855 149 R HN 0.485 nan 8.270 nan 0.000 0.432 150 I N 1.441 121.949 120.570 -0.102 0.000 2.335 150 I HA -0.316 3.854 4.170 -0.000 0.000 0.251 150 I C 2.837 178.891 176.117 -0.105 0.000 1.129 150 I CA 1.276 62.444 61.300 -0.220 0.000 1.402 150 I CB -0.387 37.380 38.000 -0.388 0.000 1.069 150 I HN 0.310 nan 8.210 nan 0.000 0.424 151 Q N 1.077 120.865 119.800 -0.019 0.000 2.045 151 Q HA -0.278 4.062 4.340 -0.000 0.000 0.206 151 Q C 1.472 177.465 176.000 -0.012 0.000 0.991 151 Q CA 2.072 57.874 55.803 -0.002 0.000 0.851 151 Q CB 0.013 28.764 28.738 0.021 0.000 0.911 151 Q HN 0.394 nan 8.270 nan 0.000 0.418 152 D N 0.081 120.472 120.400 -0.016 0.000 2.392 152 D HA -0.060 4.580 4.640 -0.000 0.000 0.228 152 D C 0.243 176.533 176.300 -0.018 0.000 1.003 152 D CA 0.366 54.356 54.000 -0.016 0.000 0.917 152 D CB -0.117 40.671 40.800 -0.020 0.000 0.890 152 D HN 0.022 nan 8.370 nan 0.000 0.532 153 R N 0.204 120.690 120.500 -0.023 0.000 2.738 153 R HA 0.348 4.688 4.340 -0.000 0.000 0.268 153 R C 0.523 176.832 176.300 0.014 0.000 1.062 153 R CA 0.017 56.115 56.100 -0.002 0.000 1.158 153 R CB 0.341 30.644 30.300 0.005 0.000 1.046 153 R HN -0.044 nan 8.270 nan 0.000 0.493 154 G N 1.880 110.694 108.800 0.024 0.000 2.370 154 G HA2 0.126 4.086 3.960 -0.000 0.000 0.272 154 G HA3 0.126 4.086 3.960 -0.000 0.000 0.272 154 G C -0.912 174.010 174.900 0.037 0.000 1.208 154 G CA -0.551 44.563 45.100 0.023 0.000 0.856 154 G HN 0.662 nan 8.290 nan 0.000 0.500 155 D N 0.703 121.121 120.400 0.029 0.000 2.877 155 D HA 0.065 4.705 4.640 -0.000 0.000 0.220 155 D C 1.114 177.445 176.300 0.051 0.000 1.089 155 D CA 1.394 55.416 54.000 0.036 0.000 0.811 155 D CB 0.472 41.280 40.800 0.014 0.000 1.162 155 D HN 0.540 nan 8.370 nan 0.000 0.513 156 Q N 0.371 120.219 119.800 0.081 0.000 2.342 156 Q HA -0.309 4.031 4.340 -0.000 0.000 0.196 156 Q C 1.142 177.192 176.000 0.084 0.000 0.629 156 Q CA 1.395 57.251 55.803 0.089 0.000 1.365 156 Q CB -1.435 27.340 28.738 0.061 0.000 1.406 156 Q HN 0.572 nan 8.270 nan 0.000 0.840 157 A N -0.441 122.437 122.820 0.095 0.000 1.872 157 A HA 0.107 4.427 4.320 -0.000 0.000 0.214 157 A C 0.590 178.253 177.584 0.132 0.000 1.187 157 A CA 0.806 52.897 52.037 0.090 0.000 0.614 157 A CB -0.222 18.826 19.000 0.081 0.000 0.826 157 A HN 0.369 nan 8.150 nan 0.000 0.442 158 F N 2.676 122.629 119.950 0.005 0.000 2.578 158 F HA 0.338 4.865 4.527 -0.000 0.000 0.381 158 F C 0.989 176.787 175.800 -0.002 0.000 1.069 158 F CA 0.443 58.445 58.000 0.004 0.000 1.231 158 F CB 0.407 39.417 39.000 0.017 0.000 1.086 158 F HN 0.259 nan 8.300 nan 0.000 0.564 159 T N 1.396 115.678 114.554 -0.453 0.000 2.937 159 T HA 0.283 4.633 4.350 -0.000 0.000 0.283 159 T C 0.910 175.317 174.700 -0.488 0.000 1.012 159 T CA -0.552 61.338 62.100 -0.351 0.000 0.997 159 T CB 1.468 70.210 68.868 -0.209 0.000 1.136 159 T HN 0.747 nan 8.240 nan 0.000 0.551 160 E N -0.068 119.986 120.200 -0.244 0.000 2.047 160 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 160 E C 2.260 178.759 176.600 -0.170 0.000 0.987 160 E CA 0.836 57.165 56.400 -0.119 0.000 0.799 160 E CB -0.044 29.669 29.700 0.021 0.000 0.752 160 E HN 0.654 nan 8.360 nan 0.000 0.449 161 R N 1.029 121.408 120.500 -0.202 0.000 2.117 161 R HA -0.190 4.150 4.340 -0.000 0.000 0.243 161 R C 1.980 178.100 176.300 -0.300 0.000 1.143 161 R CA 2.001 57.952 56.100 -0.250 0.000 0.968 161 R CB -0.085 30.105 30.300 -0.182 0.000 0.863 161 R HN 0.235 nan 8.270 nan 0.000 0.444 162 E N -0.418 119.573 120.200 -0.350 0.000 2.047 162 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 162 E C 2.013 178.434 176.600 -0.298 0.000 0.987 162 E CA 1.155 57.346 56.400 -0.349 0.000 0.799 162 E CB -0.211 29.155 29.700 -0.558 0.000 0.752 162 E HN 0.520 nan 8.360 nan 0.000 0.449 163 A N 1.061 123.641 122.820 -0.401 0.000 1.908 163 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 163 A C 2.290 179.839 177.584 -0.057 0.000 1.181 163 A CA 2.009 54.026 52.037 -0.035 0.000 0.627 163 A CB -0.734 18.338 19.000 0.120 0.000 0.818 163 A HN 0.246 nan 8.150 nan 0.000 0.445 164 S N -0.428 115.008 115.700 -0.439 0.000 2.356 164 S HA -0.216 4.254 4.470 -0.000 0.000 0.223 164 S C 1.892 176.205 174.600 -0.478 0.000 1.032 164 S CA 1.727 59.304 58.200 -1.037 0.000 1.005 164 S CB -0.445 61.831 63.200 -1.540 0.000 0.867 164 S HN 0.667 nan 8.310 nan 0.000 0.449 165 E N 0.366 120.378 120.200 -0.313 0.000 2.110 165 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 165 E C 2.082 178.643 176.600 -0.065 0.000 0.988 165 E CA 1.416 57.717 56.400 -0.166 0.000 0.804 165 E CB -0.272 29.358 29.700 -0.117 0.000 0.745 165 E HN 0.576 nan 8.360 nan 0.000 0.458 166 I N 0.675 121.238 120.570 -0.011 0.000 2.202 166 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 166 I C 2.425 178.567 176.117 0.042 0.000 1.091 166 I CA 0.793 62.123 61.300 0.049 0.000 1.368 166 I CB -0.152 37.920 38.000 0.120 0.000 1.058 166 I HN 0.160 nan 8.210 nan 0.000 0.410 167 M N 0.386 120.037 119.600 0.084 0.000 2.159 167 M HA -0.216 4.264 4.480 -0.000 0.000 0.263 167 M C 2.268 178.672 176.300 0.173 0.000 1.063 167 M CA 1.620 57.035 55.300 0.192 0.000 1.110 167 M CB -1.171 31.666 32.600 0.394 0.000 1.374 167 M HN 0.153 nan 8.290 nan 0.000 0.411 168 K N -0.193 120.229 120.400 0.036 0.000 2.103 168 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 168 K C 2.305 178.882 176.600 -0.037 0.000 1.048 168 K CA 1.834 58.125 56.287 0.007 0.000 0.930 168 K CB -0.094 32.357 32.500 -0.082 0.000 0.716 168 K HN 0.165 nan 8.250 nan 0.000 0.444 169 S N 0.181 115.844 115.700 -0.061 0.000 2.345 169 S HA -0.043 4.427 4.470 -0.000 0.000 0.219 169 S C 1.866 176.326 174.600 -0.233 0.000 1.031 169 S CA 1.209 59.315 58.200 -0.156 0.000 0.984 169 S CB -0.269 62.943 63.200 0.021 0.000 0.874 169 S HN 0.379 nan 8.310 nan 0.000 0.451 170 I N 1.463 121.977 120.570 -0.094 0.000 2.264 170 I HA -0.111 4.059 4.170 -0.000 0.000 0.248 170 I C 2.635 178.677 176.117 -0.125 0.000 1.111 170 I CA 1.112 62.348 61.300 -0.105 0.000 1.382 170 I CB -0.824 37.130 38.000 -0.076 0.000 1.060 170 I HN 0.445 nan 8.210 nan 0.000 0.418 171 G N 0.281 109.055 108.800 -0.043 0.000 2.440 171 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 171 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 171 G C 1.535 176.396 174.900 -0.065 0.000 1.154 171 G CA 0.640 45.739 45.100 -0.001 0.000 0.767 171 G HN 0.375 nan 8.290 nan 0.000 0.552 172 E N 0.127 120.243 120.200 -0.141 0.000 2.204 172 E HA 0.052 4.402 4.350 -0.000 0.000 0.195 172 E C 2.755 179.295 176.600 -0.101 0.000 0.990 172 E CA 0.768 57.074 56.400 -0.156 0.000 0.821 172 E CB -0.090 29.413 29.700 -0.329 0.000 0.750 172 E HN 0.432 nan 8.360 nan 0.000 0.477 173 A N 0.865 123.609 122.820 -0.127 0.000 1.854 173 A HA -0.131 4.189 4.320 -0.000 0.000 0.214 173 A C 2.030 179.604 177.584 -0.017 0.000 1.192 173 A CA 0.820 52.853 52.037 -0.007 0.000 0.611 173 A CB -0.336 18.655 19.000 -0.014 0.000 0.832 173 A HN 0.146 nan 8.150 nan 0.000 0.442 174 I N 0.333 120.814 120.570 -0.148 0.000 2.208 174 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 174 I C 2.659 178.576 176.117 -0.334 0.000 1.097 174 I CA 2.108 63.221 61.300 -0.312 0.000 1.363 174 I CB -1.429 36.320 38.000 -0.418 0.000 1.051 174 I HN 0.613 nan 8.210 nan 0.000 0.413 175 Q N 0.182 119.890 119.800 -0.153 0.000 2.084 175 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 175 Q C 2.456 178.478 176.000 0.037 0.000 0.978 175 Q CA 1.693 57.465 55.803 -0.051 0.000 0.844 175 Q CB -0.311 28.441 28.738 0.023 0.000 0.898 175 Q HN 0.487 nan 8.270 nan 0.000 0.426 176 Y N 0.804 121.095 120.300 -0.014 0.000 2.163 176 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 176 Y C 1.808 177.753 175.900 0.074 0.000 1.136 176 Y CA 1.531 59.652 58.100 0.034 0.000 1.147 176 Y CB -0.237 38.247 38.460 0.040 0.000 0.987 176 Y HN 0.107 nan 8.280 nan 0.000 0.509 177 L N -0.805 120.450 121.223 0.052 0.000 1.970 177 L HA -0.338 4.002 4.340 -0.000 0.000 0.212 177 L C 2.476 179.410 176.870 0.107 0.000 1.071 177 L CA 2.152 57.043 54.840 0.084 0.000 0.751 177 L CB -1.059 41.119 42.059 0.200 0.000 0.889 177 L HN 0.388 nan 8.230 nan 0.000 0.432 178 H N -0.853 118.202 119.070 -0.026 0.000 2.422 178 H HA -0.130 4.426 4.556 -0.000 0.000 0.298 178 H C 2.389 177.682 175.328 -0.057 0.000 1.098 178 H CA 1.203 57.236 56.048 -0.024 0.000 1.315 178 H CB 0.120 29.879 29.762 -0.004 0.000 1.382 178 H HN 0.419 nan 8.280 nan 0.000 0.523 179 S N 1.031 116.743 115.700 0.019 0.000 2.603 179 S HA -0.013 4.457 4.470 -0.000 0.000 0.220 179 S C 1.415 175.935 174.600 -0.133 0.000 0.967 179 S CA 0.232 58.402 58.200 -0.051 0.000 0.920 179 S CB -0.533 62.632 63.200 -0.059 0.000 0.773 179 S HN 0.567 nan 8.310 nan 0.000 0.529 180 I N -2.593 117.870 120.570 -0.178 0.000 3.833 180 I HA 0.494 4.664 4.170 -0.000 0.000 0.328 180 I C -0.461 175.626 176.117 -0.049 0.000 1.554 180 I CA -0.772 60.443 61.300 -0.142 0.000 1.116 180 I CB -1.017 36.842 38.000 -0.236 0.000 1.182 180 I HN 0.056 nan 8.210 nan 0.000 0.459 181 N N 1.625 120.314 118.700 -0.020 0.000 2.780 181 N HA -0.125 4.615 4.740 -0.000 0.000 0.248 181 N C -0.705 174.818 175.510 0.023 0.000 1.102 181 N CA 0.627 53.675 53.050 -0.003 0.000 0.697 181 N CB -1.150 37.334 38.487 -0.005 0.000 1.028 181 N HN 0.543 nan 8.380 nan 0.000 0.554 182 I N 0.147 120.755 120.570 0.064 0.000 2.474 182 I HA 0.655 4.825 4.170 -0.000 0.000 0.294 182 I C 0.120 176.340 176.117 0.172 0.000 1.005 182 I CA -0.925 60.446 61.300 0.118 0.000 1.113 182 I CB 1.831 39.938 38.000 0.178 0.000 1.289 182 I HN 0.108 nan 8.210 nan 0.000 0.436 183 A N 4.417 127.308 122.820 0.118 0.000 2.303 183 A HA 0.318 4.638 4.320 -0.000 0.000 0.320 183 A C 0.614 178.274 177.584 0.127 0.000 1.192 183 A CA -0.478 51.649 52.037 0.150 0.000 0.821 183 A CB 0.485 19.499 19.000 0.024 0.000 1.188 183 A HN 0.925 nan 8.150 nan 0.000 0.492 184 H N 2.452 121.533 119.070 0.018 0.000 2.326 184 H HA -0.082 4.474 4.556 -0.000 0.000 0.301 184 H C 0.596 175.885 175.328 -0.066 0.000 1.081 184 H CA 2.135 58.079 56.048 -0.173 0.000 1.334 184 H CB 0.071 29.661 29.762 -0.287 0.000 1.385 184 H HN 0.897 nan 8.280 nan 0.000 0.504 185 R N -0.327 120.249 120.500 0.126 0.000 3.977 185 R HA -0.201 4.139 4.340 -0.000 0.000 0.428 185 R C -0.440 175.989 176.300 0.216 0.000 1.079 185 R CA 1.252 57.428 56.100 0.128 0.000 1.269 185 R CB -1.715 28.629 30.300 0.075 0.000 1.856 185 R HN 0.399 nan 8.270 nan 0.000 0.551 186 D N -0.081 120.498 120.400 0.297 0.000 2.940 186 D HA 0.147 4.787 4.640 -0.000 0.000 0.366 186 D C -0.683 175.839 176.300 0.370 0.000 1.446 186 D CA -0.107 54.077 54.000 0.306 0.000 0.780 186 D CB 0.798 41.652 40.800 0.089 0.000 1.206 186 D HN -0.037 nan 8.370 nan 0.000 0.454 187 V N 3.065 123.137 119.914 0.264 0.000 2.302 187 V HA 0.142 4.262 4.120 -0.000 0.000 0.244 187 V C 0.566 176.687 176.094 0.046 0.000 1.160 187 V CA 0.311 62.588 62.300 -0.038 0.000 1.127 187 V CB -0.703 31.047 31.823 -0.123 0.000 1.253 187 V HN 0.181 nan 8.190 nan 0.000 0.496 188 K N 5.044 125.483 120.400 0.066 0.000 2.352 188 K HA 0.665 4.985 4.320 -0.000 0.000 0.240 188 K C -2.243 174.410 176.600 0.089 0.000 1.017 188 K CA -2.036 54.312 56.287 0.100 0.000 0.851 188 K CB 1.718 34.292 32.500 0.123 0.000 1.261 188 K HN -0.009 nan 8.250 nan 0.000 0.451 189 P HA -0.214 nan 4.420 nan 0.000 0.218 189 P C 0.397 177.764 177.300 0.111 0.000 1.149 189 P CA 1.373 64.589 63.100 0.193 0.000 0.817 189 P CB 0.043 32.032 31.700 0.481 0.000 0.785 190 E N -0.706 119.555 120.200 0.102 0.000 2.512 190 E HA -0.030 4.320 4.350 -0.000 0.000 0.195 190 E C 0.406 177.028 176.600 0.037 0.000 1.083 190 E CA 0.365 56.807 56.400 0.071 0.000 0.873 190 E CB -0.818 28.924 29.700 0.071 0.000 0.897 190 E HN 0.273 nan 8.360 nan 0.000 0.514 191 N N 0.540 119.250 118.700 0.018 0.000 2.197 191 N HA 0.199 4.939 4.740 -0.000 0.000 0.228 191 N C -0.472 175.004 175.510 -0.057 0.000 1.212 191 N CA -0.023 53.023 53.050 -0.006 0.000 0.883 191 N CB 0.953 39.444 38.487 0.007 0.000 1.107 191 N HN 0.135 nan 8.380 nan 0.000 0.519 192 L N 1.735 122.914 121.223 -0.073 0.000 2.313 192 L HA 0.476 4.816 4.340 -0.000 0.000 0.273 192 L C -0.479 176.296 176.870 -0.157 0.000 1.028 192 L CA -0.220 54.536 54.840 -0.140 0.000 0.871 192 L CB 1.087 43.036 42.059 -0.183 0.000 1.242 192 L HN -0.224 nan 8.230 nan 0.000 0.434 193 L N 2.044 123.184 121.223 -0.138 0.000 2.334 193 L HA 0.504 4.844 4.340 -0.000 0.000 0.273 193 L C -0.655 176.104 176.870 -0.185 0.000 1.013 193 L CA -0.930 53.847 54.840 -0.104 0.000 0.816 193 L CB 1.765 43.814 42.059 -0.018 0.000 1.278 193 L HN 0.303 nan 8.230 nan 0.000 0.431 194 Y N 0.251 120.535 120.300 -0.025 0.000 2.304 194 Y HA 0.058 4.608 4.550 -0.000 0.000 0.327 194 Y C 1.647 177.530 175.900 -0.029 0.000 1.209 194 Y CA -0.012 58.071 58.100 -0.029 0.000 1.299 194 Y CB 1.519 39.960 38.460 -0.032 0.000 1.249 194 Y HN 0.737 nan 8.280 nan 0.000 0.519 195 T N -1.349 113.288 114.554 0.138 0.000 2.571 195 T HA -0.062 4.288 4.350 -0.000 0.000 0.255 195 T C 0.997 175.726 174.700 0.048 0.000 1.100 195 T CA 1.132 63.263 62.100 0.053 0.000 1.199 195 T CB -0.750 68.129 68.868 0.019 0.000 0.870 195 T HN 0.581 nan 8.240 nan 0.000 0.399 196 S N 0.594 116.323 115.700 0.048 0.000 2.623 196 S HA 0.486 4.956 4.470 -0.000 0.000 0.287 196 S C 0.622 175.227 174.600 0.009 0.000 1.123 196 S CA -1.057 57.152 58.200 0.016 0.000 1.016 196 S CB 1.202 64.399 63.200 -0.004 0.000 1.233 196 S HN 0.419 nan 8.310 nan 0.000 0.512 197 K N 0.046 120.433 120.400 -0.022 0.000 2.358 197 K HA 0.146 4.466 4.320 -0.000 0.000 0.200 197 K C 0.342 176.898 176.600 -0.072 0.000 1.030 197 K CA -0.249 56.004 56.287 -0.056 0.000 1.097 197 K CB 0.195 32.671 32.500 -0.041 0.000 0.862 197 K HN 0.645 nan 8.250 nan 0.000 0.534 198 R N 1.987 122.458 120.500 -0.049 0.000 2.740 198 R HA -0.023 4.316 4.340 -0.000 0.000 0.263 198 R C -1.748 174.509 176.300 -0.071 0.000 0.997 198 R CA -0.552 55.520 56.100 -0.047 0.000 1.108 198 R CB -0.402 29.881 30.300 -0.028 0.000 0.969 198 R HN -0.176 nan 8.270 nan 0.000 0.431 199 P HA -0.174 nan 4.420 nan 0.000 0.216 199 P C -0.216 177.044 177.300 -0.066 0.000 1.150 199 P CA 1.347 64.404 63.100 -0.071 0.000 0.837 199 P CB -0.025 31.649 31.700 -0.044 0.000 0.786 200 N N -0.293 118.387 118.700 -0.033 0.000 2.320 200 N HA 0.227 4.967 4.740 -0.000 0.000 0.237 200 N C 0.150 175.678 175.510 0.030 0.000 1.129 200 N CA -0.164 52.886 53.050 -0.000 0.000 0.854 200 N CB 0.024 38.513 38.487 0.003 0.000 1.083 200 N HN 0.090 nan 8.380 nan 0.000 0.504 201 A N 1.062 123.894 122.820 0.021 0.000 2.540 201 A HA 0.131 4.451 4.320 -0.000 0.000 0.239 201 A C 0.587 178.309 177.584 0.230 0.000 1.061 201 A CA -0.195 51.897 52.037 0.091 0.000 0.758 201 A CB -0.144 18.904 19.000 0.080 0.000 0.991 201 A HN 0.429 nan 8.150 nan 0.000 0.502 202 I N 2.427 123.070 120.570 0.121 0.000 2.428 202 I HA 0.519 4.689 4.170 -0.000 0.000 0.289 202 I C -0.305 175.798 176.117 -0.024 0.000 1.019 202 I CA -0.525 60.802 61.300 0.046 0.000 1.351 202 I CB 0.943 38.884 38.000 -0.099 0.000 1.412 202 I HN 0.589 nan 8.210 nan 0.000 0.513 203 L N 7.687 128.838 121.223 -0.120 0.000 2.350 203 L HA 0.560 4.900 4.340 -0.000 0.000 0.275 203 L C -0.691 176.089 176.870 -0.150 0.000 1.099 203 L CA 0.273 54.895 54.840 -0.362 0.000 0.808 203 L CB 0.496 42.285 42.059 -0.449 0.000 1.149 203 L HN 0.752 nan 8.230 nan 0.000 0.442 204 K N 3.958 124.259 120.400 -0.167 0.000 2.464 204 K HA 0.482 4.802 4.320 -0.000 0.000 0.253 204 K C -1.661 174.909 176.600 -0.049 0.000 0.933 204 K CA -0.860 55.394 56.287 -0.056 0.000 0.801 204 K CB 2.041 34.515 32.500 -0.042 0.000 1.271 204 K HN 0.473 nan 8.250 nan 0.000 0.430 205 L N 2.576 123.795 121.223 -0.007 0.000 2.331 205 L HA 0.368 4.708 4.340 -0.000 0.000 0.278 205 L C -0.186 176.726 176.870 0.069 0.000 1.106 205 L CA 0.733 55.541 54.840 -0.054 0.000 0.824 205 L CB 0.849 42.831 42.059 -0.129 0.000 1.142 205 L HN 0.840 nan 8.230 nan 0.000 0.443 206 T N 0.460 115.045 114.554 0.052 0.000 2.905 206 T HA 0.515 4.865 4.350 -0.000 0.000 0.283 206 T C -0.858 173.972 174.700 0.215 0.000 1.031 206 T CA -0.753 61.446 62.100 0.165 0.000 1.002 206 T CB 1.183 70.117 68.868 0.111 0.000 1.200 206 T HN 0.659 nan 8.240 nan 0.000 0.560 207 D N 0.100 120.639 120.400 0.232 0.000 4.693 207 D HA -0.136 4.504 4.640 -0.000 0.000 0.242 207 D C -1.117 175.147 176.300 -0.060 0.000 1.084 207 D CA 0.326 54.393 54.000 0.110 0.000 1.227 207 D CB -0.701 40.102 40.800 0.005 0.000 0.779 207 D HN 0.550 nan 8.370 nan 0.000 0.380 208 F N 0.287 120.103 119.950 -0.223 0.000 2.684 208 F HA 0.266 4.793 4.527 -0.000 0.000 0.298 208 F C 2.197 177.881 175.800 -0.194 0.000 1.120 208 F CA 0.113 57.950 58.000 -0.273 0.000 1.332 208 F CB 0.735 39.623 39.000 -0.187 0.000 0.986 208 F HN 0.410 nan 8.300 nan 0.000 0.524 209 G N -0.424 108.292 108.800 -0.141 0.000 2.498 209 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 209 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 209 G C 1.064 175.984 174.900 0.034 0.000 1.119 209 G CA 0.740 45.764 45.100 -0.127 0.000 0.766 209 G HN 0.248 nan 8.290 nan 0.000 0.552 210 F N 0.675 120.549 119.950 -0.126 0.000 2.654 210 F HA 0.574 5.101 4.527 -0.000 0.000 0.303 210 F C 1.223 176.948 175.800 -0.125 0.000 1.099 210 F CA -1.602 56.328 58.000 -0.117 0.000 1.270 210 F CB -0.240 38.681 39.000 -0.131 0.000 1.024 210 F HN 0.117 nan 8.300 nan 0.000 0.548 211 A N 1.201 124.047 122.820 0.043 0.000 2.401 211 A HA 0.485 4.805 4.320 -0.000 0.000 0.259 211 A C 0.436 178.074 177.584 0.090 0.000 1.103 211 A CA -0.125 51.932 52.037 0.034 0.000 0.789 211 A CB 0.406 19.471 19.000 0.109 0.000 1.035 211 A HN 0.148 nan 8.150 nan 0.000 0.491 212 K N 1.851 122.292 120.400 0.069 0.000 2.318 212 K HA 0.289 4.608 4.320 -0.000 0.000 0.249 212 K C -0.812 175.822 176.600 0.056 0.000 0.942 212 K CA -0.573 55.748 56.287 0.056 0.000 0.808 212 K CB 2.196 34.712 32.500 0.027 0.000 1.189 212 K HN 0.836 nan 8.250 nan 0.000 0.428 213 E N 1.181 121.411 120.200 0.050 0.000 2.351 213 E HA -0.020 4.330 4.350 -0.000 0.000 0.266 213 E C 0.333 176.942 176.600 0.014 0.000 1.031 213 E CA 0.122 56.545 56.400 0.038 0.000 0.911 213 E CB 0.474 30.196 29.700 0.036 0.000 0.986 213 E HN 0.462 nan 8.360 nan 0.000 0.446 214 T N 0.257 114.810 114.554 -0.001 0.000 3.565 214 T HA 0.044 4.394 4.350 -0.000 0.000 0.248 214 T C 0.497 175.188 174.700 -0.015 0.000 1.033 214 T CA -0.142 61.944 62.100 -0.022 0.000 0.952 214 T CB -0.009 68.822 68.868 -0.062 0.000 1.072 214 T HN 0.358 nan 8.240 nan 0.000 0.609 215 T N -0.777 113.774 114.554 -0.005 0.000 2.644 215 T HA 0.412 4.761 4.350 -0.000 0.000 0.288 215 T C -0.407 174.293 174.700 0.001 0.000 1.332 215 T CA -0.312 61.786 62.100 -0.004 0.000 1.077 215 T CB 0.708 69.575 68.868 -0.002 0.000 1.799 215 T HN 0.227 nan 8.240 nan 0.000 0.451 230 V N 2.830 122.805 119.914 0.100 0.000 2.814 230 V HA 0.479 4.599 4.120 -0.000 0.000 0.307 230 V C 0.688 176.818 176.094 0.059 0.000 1.089 230 V CA 0.109 62.447 62.300 0.064 0.000 1.212 230 V CB 0.586 32.424 31.823 0.025 0.000 0.912 230 V HN 0.342 nan 8.190 nan 0.000 0.497 231 A N 7.523 130.374 122.820 0.051 0.000 2.371 231 A HA 0.555 4.875 4.320 -0.000 0.000 0.257 231 A C -1.316 176.287 177.584 0.032 0.000 1.089 231 A CA -0.951 51.111 52.037 0.042 0.000 0.794 231 A CB 0.177 19.199 19.000 0.037 0.000 1.029 231 A HN 0.813 nan 8.150 nan 0.000 0.488 232 P HA -0.204 nan 4.420 nan 0.000 0.216 232 P C 1.270 178.583 177.300 0.021 0.000 1.150 232 P CA 1.627 64.741 63.100 0.025 0.000 0.837 232 P CB 0.121 31.838 31.700 0.027 0.000 0.786 233 E N -0.124 120.089 120.200 0.023 0.000 2.338 233 E HA -0.073 4.277 4.350 -0.000 0.000 0.197 233 E C 1.377 177.987 176.600 0.017 0.000 1.007 233 E CA 1.076 57.488 56.400 0.020 0.000 0.849 233 E CB -0.969 28.745 29.700 0.023 0.000 0.774 233 E HN 0.118 nan 8.360 nan 0.000 0.506 234 V N 1.680 121.605 119.914 0.018 0.000 3.573 234 V HA 0.036 4.156 4.120 -0.000 0.000 0.270 234 V C 1.563 177.664 176.094 0.012 0.000 1.221 234 V CA 0.483 62.793 62.300 0.016 0.000 1.163 234 V CB -0.709 31.127 31.823 0.021 0.000 0.847 234 V HN 0.152 nan 8.190 nan 0.000 0.468 241 D N 0.876 121.318 120.400 0.070 0.000 2.123 241 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 241 D C 1.614 177.894 176.300 -0.035 0.000 0.976 241 D CA 1.261 55.266 54.000 0.009 0.000 0.831 241 D CB 0.226 41.020 40.800 -0.010 0.000 0.974 241 D HN 0.334 nan 8.370 nan 0.000 0.469 242 K N 0.742 121.060 120.400 -0.137 0.000 2.147 242 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 242 K C 2.167 178.760 176.600 -0.012 0.000 1.049 242 K CA 1.165 57.278 56.287 -0.290 0.000 0.936 242 K CB 0.008 32.144 32.500 -0.607 0.000 0.722 242 K HN 0.066 nan 8.250 nan 0.000 0.446 243 S N 0.160 115.845 115.700 -0.026 0.000 2.481 243 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 243 S C 2.187 176.806 174.600 0.032 0.000 0.996 243 S CA 0.805 59.000 58.200 -0.008 0.000 0.942 243 S CB -0.527 62.605 63.200 -0.113 0.000 0.768 243 S HN 0.433 nan 8.310 nan 0.000 0.520 244 C N 1.927 121.244 119.300 0.028 0.000 2.446 244 C HA -0.049 4.411 4.460 -0.000 0.000 0.277 244 C C 2.318 177.397 174.990 0.149 0.000 1.275 244 C CA 1.246 60.295 59.018 0.052 0.000 1.727 244 C CB -1.438 26.315 27.740 0.021 0.000 2.010 244 C HN 0.551 nan 8.230 nan 0.000 0.486 245 D N 0.444 120.934 120.400 0.150 0.000 2.149 245 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 245 D C 2.221 178.573 176.300 0.087 0.000 0.990 245 D CA 1.354 55.442 54.000 0.147 0.000 0.839 245 D CB -0.326 40.608 40.800 0.224 0.000 0.948 245 D HN 0.428 nan 8.370 nan 0.000 0.460 246 M N -0.743 118.917 119.600 0.099 0.000 2.254 246 M HA -0.081 4.399 4.480 -0.000 0.000 0.265 246 M C 2.131 178.479 176.300 0.079 0.000 1.066 246 M CA 0.537 55.849 55.300 0.020 0.000 1.123 246 M CB -1.050 31.575 32.600 0.042 0.000 1.388 246 M HN 0.326 nan 8.290 nan 0.000 0.425 247 W N 1.995 123.270 121.300 -0.041 0.000 2.335 247 W HA -0.202 4.458 4.660 -0.000 0.000 0.311 247 W C 1.847 178.352 176.519 -0.023 0.000 1.213 247 W CA 2.054 59.378 57.345 -0.036 0.000 1.274 247 W CB -0.601 28.831 29.460 -0.048 0.000 1.148 247 W HN 0.231 nan 8.180 nan 0.000 0.498 248 S N 1.576 117.392 115.700 0.192 0.000 2.382 248 S HA -0.204 4.266 4.470 -0.000 0.000 0.228 248 S C 1.776 176.352 174.600 -0.041 0.000 1.027 248 S CA 1.396 59.641 58.200 0.075 0.000 0.991 248 S CB -0.854 62.440 63.200 0.157 0.000 0.823 248 S HN 0.126 nan 8.310 nan 0.000 0.469 249 L N 2.127 123.305 121.223 -0.073 0.000 2.042 249 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 249 L C 2.552 179.385 176.870 -0.061 0.000 1.076 249 L CA 1.753 56.526 54.840 -0.112 0.000 0.749 249 L CB -1.554 40.317 42.059 -0.313 0.000 0.893 249 L HN 0.399 nan 8.230 nan 0.000 0.432 250 G N -1.316 107.410 108.800 -0.123 0.000 2.459 250 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 250 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 250 G C 1.655 176.442 174.900 -0.187 0.000 1.183 250 G CA 1.138 46.142 45.100 -0.160 0.000 0.776 250 G HN 0.273 nan 8.290 nan 0.000 0.552 251 V N 1.152 120.863 119.914 -0.338 0.000 2.287 251 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 251 V C 2.813 178.931 176.094 0.040 0.000 1.053 251 V CA 1.788 63.951 62.300 -0.228 0.000 1.027 251 V CB -0.446 31.248 31.823 -0.214 0.000 0.646 251 V HN 0.403 nan 8.190 nan 0.000 0.447 252 I N -0.758 119.860 120.570 0.080 0.000 2.142 252 I HA -0.348 3.822 4.170 -0.000 0.000 0.240 252 I C 2.555 178.829 176.117 0.261 0.000 1.078 252 I CA 2.263 63.694 61.300 0.218 0.000 1.343 252 I CB -0.352 37.748 38.000 0.166 0.000 1.046 252 I HN 0.318 nan 8.210 nan 0.000 0.405 253 M N -0.162 119.559 119.600 0.203 0.000 2.106 253 M HA -0.328 4.152 4.480 -0.000 0.000 0.259 253 M C 2.464 178.913 176.300 0.250 0.000 1.068 253 M CA 2.092 57.537 55.300 0.240 0.000 1.100 253 M CB -0.364 32.360 32.600 0.208 0.000 1.351 253 M HN 0.249 nan 8.290 nan 0.000 0.404 254 Y N 1.008 121.380 120.300 0.121 0.000 2.097 254 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 254 Y C 1.902 177.899 175.900 0.162 0.000 1.152 254 Y CA 2.375 60.590 58.100 0.192 0.000 1.136 254 Y CB -0.412 38.041 38.460 -0.011 0.000 0.975 254 Y HN 0.239 nan 8.280 nan 0.000 0.498 255 I N -0.162 120.584 120.570 0.295 0.000 2.264 255 I HA -0.366 3.804 4.170 -0.000 0.000 0.248 255 I C 2.411 178.591 176.117 0.105 0.000 1.111 255 I CA 1.379 62.742 61.300 0.106 0.000 1.382 255 I CB -0.545 37.451 38.000 -0.006 0.000 1.060 255 I HN 0.316 nan 8.210 nan 0.000 0.418 256 L N 0.170 121.577 121.223 0.308 0.000 2.079 256 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 256 L C 2.334 179.326 176.870 0.203 0.000 1.081 256 L CA 1.436 56.508 54.840 0.387 0.000 0.752 256 L CB -0.295 42.010 42.059 0.410 0.000 0.896 256 L HN 0.327 nan 8.230 nan 0.000 0.433 257 L N -1.494 119.688 121.223 -0.069 0.000 2.446 257 L HA -0.065 4.275 4.340 -0.000 0.000 0.219 257 L C 2.162 178.588 176.870 -0.739 0.000 1.116 257 L CA 0.323 54.941 54.840 -0.370 0.000 0.844 257 L CB -0.075 41.671 42.059 -0.521 0.000 0.970 257 L HN 0.536 nan 8.230 nan 0.000 0.457 258 C N -4.179 114.698 119.300 -0.704 0.000 3.484 258 C HA 0.643 5.103 4.460 -0.000 0.000 0.543 258 C C 1.558 176.343 174.990 -0.341 0.000 1.395 258 C CA 0.264 58.842 59.018 -0.733 0.000 2.412 258 C CB 0.748 27.801 27.740 -1.146 0.000 3.532 258 C HN 0.520 nan 8.230 nan 0.000 0.584 259 G N 0.405 109.036 108.800 -0.281 0.000 2.192 259 G HA2 0.002 3.962 3.960 -0.000 0.000 0.193 259 G HA3 0.002 3.962 3.960 -0.000 0.000 0.193 259 G C -0.321 174.597 174.900 0.030 0.000 0.999 259 G CA 0.476 45.530 45.100 -0.078 0.000 0.659 259 G HN 1.488 nan 8.290 nan 0.000 0.503 260 Y N -1.551 118.782 120.300 0.055 0.000 2.588 260 Y HA 0.850 5.400 4.550 -0.000 0.000 0.343 260 Y C -2.767 173.332 175.900 0.332 0.000 1.065 260 Y CA -2.819 55.353 58.100 0.121 0.000 1.038 260 Y CB 0.760 39.290 38.460 0.117 0.000 1.297 260 Y HN 0.056 nan 8.280 nan 0.000 0.467 261 P HA 0.152 nan 4.420 nan 0.000 0.274 261 P C -2.277 175.042 177.300 0.031 0.000 1.256 261 P CA -1.502 61.748 63.100 0.249 0.000 0.795 261 P CB 1.130 32.937 31.700 0.178 0.000 1.038 262 P HA 0.047 nan 4.420 nan 0.000 0.224 262 P C -0.189 176.335 177.300 -1.292 0.000 1.157 262 P CA 1.147 63.316 63.100 -1.552 0.000 0.799 262 P CB 0.180 30.539 31.700 -2.234 0.000 0.809 263 F N 0.439 120.192 119.950 -0.328 0.000 2.520 263 F HA 0.535 5.062 4.527 -0.000 0.000 0.322 263 F C 0.328 176.075 175.800 -0.088 0.000 1.103 263 F CA -0.985 56.852 58.000 -0.273 0.000 0.926 263 F CB 1.597 40.521 39.000 -0.126 0.000 1.154 263 F HN -0.067 nan 8.300 nan 0.000 0.453 264 Y N -0.776 119.625 120.300 0.169 0.000 2.925 264 Y HA 0.657 5.207 4.550 -0.000 0.000 0.349 264 Y C -1.282 174.668 175.900 0.084 0.000 1.342 264 Y CA -1.495 56.672 58.100 0.112 0.000 1.093 264 Y CB 0.987 39.500 38.460 0.089 0.000 1.571 264 Y HN 0.551 nan 8.280 nan 0.000 0.438 265 S N 0.589 116.571 115.700 0.471 0.000 2.599 265 S HA 0.594 5.064 4.470 -0.000 0.000 0.294 265 S C -1.353 173.346 174.600 0.165 0.000 1.094 265 S CA -1.036 57.361 58.200 0.328 0.000 0.931 265 S CB 1.771 65.067 63.200 0.161 0.000 1.093 265 S HN 0.749 nan 8.310 nan 0.000 0.488 274 G N 0.089 108.907 108.800 0.030 0.000 2.625 274 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.214 274 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.214 274 G C 0.966 175.884 174.900 0.031 0.000 1.132 274 G CA 0.571 45.686 45.100 0.026 0.000 0.782 274 G HN 0.546 nan 8.290 nan 0.000 0.538 275 M N -0.156 119.470 119.600 0.044 0.000 2.394 275 M HA 0.088 4.568 4.480 -0.000 0.000 0.264 275 M C 2.290 178.602 176.300 0.020 0.000 1.073 275 M CA 1.062 56.396 55.300 0.057 0.000 1.111 275 M CB -0.057 32.596 32.600 0.088 0.000 1.401 275 M HN 0.243 nan 8.290 nan 0.000 0.448 276 K N -1.015 119.384 120.400 -0.002 0.000 2.365 276 K HA -0.034 4.286 4.320 -0.000 0.000 0.197 276 K C 1.255 177.823 176.600 -0.053 0.000 1.042 276 K CA 1.090 57.352 56.287 -0.041 0.000 0.987 276 K CB 0.262 32.742 32.500 -0.034 0.000 0.779 276 K HN 0.244 nan 8.250 nan 0.000 0.484 277 T N 0.142 114.683 114.554 -0.023 0.000 2.939 277 T HA 0.045 4.395 4.350 -0.000 0.000 0.254 277 T C 1.601 176.299 174.700 -0.005 0.000 1.041 277 T CA 0.554 62.644 62.100 -0.018 0.000 1.142 277 T CB 0.008 68.875 68.868 -0.002 0.000 0.874 277 T HN 0.215 nan 8.240 nan 0.000 0.452 278 R N 0.430 120.949 120.500 0.032 0.000 2.193 278 R HA 0.080 4.420 4.340 -0.000 0.000 0.229 278 R C 2.129 178.503 176.300 0.122 0.000 1.110 278 R CA 0.915 57.086 56.100 0.120 0.000 0.988 278 R CB -0.366 30.030 30.300 0.161 0.000 0.871 278 R HN 0.426 nan 8.270 nan 0.000 0.458 279 I N -0.491 119.978 120.570 -0.168 0.000 2.296 279 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 279 I C 2.596 178.538 176.117 -0.291 0.000 1.087 279 I CA 0.823 61.766 61.300 -0.594 0.000 1.393 279 I CB -0.228 37.436 38.000 -0.560 0.000 1.093 279 I HN 0.062 nan 8.210 nan 0.000 0.421 280 R N 0.573 120.964 120.500 -0.182 0.000 2.081 280 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 280 R C 2.220 178.483 176.300 -0.062 0.000 1.131 280 R CA 1.409 57.429 56.100 -0.132 0.000 0.960 280 R CB -0.002 30.239 30.300 -0.097 0.000 0.856 280 R HN 0.227 nan 8.270 nan 0.000 0.436 281 M N -0.669 118.921 119.600 -0.017 0.000 2.562 281 M HA 0.073 4.553 4.480 -0.000 0.000 0.257 281 M C 1.020 177.375 176.300 0.091 0.000 1.099 281 M CA 1.028 56.345 55.300 0.029 0.000 1.099 281 M CB -0.401 32.220 32.600 0.035 0.000 1.427 281 M HN 0.408 nan 8.290 nan 0.000 0.489 282 G N 2.968 111.849 108.800 0.135 0.000 2.323 282 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.292 282 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.292 282 G C -0.042 175.119 174.900 0.434 0.000 1.040 282 G CA 0.371 45.675 45.100 0.340 0.000 0.942 282 G HN 0.718 nan 8.290 nan 0.000 0.506 283 Q N -0.576 119.453 119.800 0.381 0.000 2.368 283 Q HA 0.671 5.011 4.340 -0.000 0.000 0.256 283 Q C -0.286 175.791 176.000 0.129 0.000 0.980 283 Q CA -1.056 54.855 55.803 0.180 0.000 0.887 283 Q CB 0.852 29.627 28.738 0.061 0.000 1.221 283 Q HN 0.926 nan 8.270 nan 0.000 0.458 284 Y N -0.744 119.382 120.300 -0.289 0.000 2.588 284 Y HA 0.754 5.304 4.550 -0.000 0.000 0.343 284 Y C -1.110 174.492 175.900 -0.497 0.000 1.065 284 Y CA -1.516 56.230 58.100 -0.591 0.000 1.038 284 Y CB 1.457 39.248 38.460 -1.115 0.000 1.297 284 Y HN 0.491 nan 8.280 nan 0.000 0.467 285 E N 0.672 120.580 120.200 -0.487 0.000 2.316 285 E HA 0.547 4.897 4.350 -0.000 0.000 0.258 285 E C -1.813 174.402 176.600 -0.643 0.000 0.952 285 E CA -0.864 55.248 56.400 -0.481 0.000 0.818 285 E CB 1.748 31.340 29.700 -0.180 0.000 1.260 285 E HN 0.562 nan 8.360 nan 0.000 0.416 286 F N 1.422 121.169 119.950 -0.338 0.000 2.366 286 F HA 0.338 4.865 4.527 -0.000 0.000 0.328 286 F C -2.056 173.663 175.800 -0.135 0.000 1.180 286 F CA -2.061 55.532 58.000 -0.679 0.000 1.232 286 F CB 0.583 39.129 39.000 -0.757 0.000 1.513 286 F HN 0.081 nan 8.300 nan 0.000 0.540 287 P HA 0.015 nan 4.420 nan 0.000 0.268 287 P C -0.338 177.250 177.300 0.479 0.000 1.205 287 P CA 0.031 63.351 63.100 0.366 0.000 0.771 287 P CB 0.601 32.523 31.700 0.371 0.000 0.858 288 N N 3.511 122.392 118.700 0.302 0.000 2.445 288 N HA 0.153 4.893 4.740 -0.000 0.000 0.264 288 N C -1.181 174.464 175.510 0.226 0.000 1.227 288 N CA -1.663 51.539 53.050 0.253 0.000 0.963 288 N CB -0.475 38.115 38.487 0.173 0.000 1.188 288 N HN 0.341 nan 8.380 nan 0.000 0.491 289 P HA -0.038 nan 4.420 nan 0.000 0.229 289 P C 0.399 177.849 177.300 0.250 0.000 1.160 289 P CA 0.912 64.149 63.100 0.228 0.000 0.777 289 P CB 0.495 32.321 31.700 0.209 0.000 0.814 290 E N -0.167 120.179 120.200 0.242 0.000 2.077 290 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 290 E C 1.461 177.843 176.600 -0.364 0.000 0.989 290 E CA 1.189 57.536 56.400 -0.088 0.000 0.800 290 E CB -0.988 28.711 29.700 -0.001 0.000 0.746 290 E HN 0.480 nan 8.360 nan 0.000 0.452 291 W N 1.547 122.840 121.300 -0.010 0.000 3.353 291 W HA 0.139 4.799 4.660 -0.000 0.000 0.304 291 W C 2.072 178.560 176.519 -0.053 0.000 1.273 291 W CA 0.174 57.499 57.345 -0.035 0.000 1.773 291 W CB 0.253 29.766 29.460 0.088 0.000 1.095 291 W HN -0.058 nan 8.180 nan 0.000 0.676 292 S N 0.143 115.906 115.700 0.105 0.000 2.387 292 S HA -0.129 4.341 4.470 -0.000 0.000 0.226 292 S C 1.425 176.047 174.600 0.037 0.000 1.026 292 S CA 1.096 59.349 58.200 0.090 0.000 0.972 292 S CB -0.087 63.167 63.200 0.090 0.000 0.814 292 S HN 0.199 nan 8.310 nan 0.000 0.477 293 E N 0.909 121.101 120.200 -0.013 0.000 2.472 293 E HA 0.201 4.551 4.350 -0.000 0.000 0.196 293 E C -0.065 176.514 176.600 -0.034 0.000 1.033 293 E CA -0.023 56.365 56.400 -0.020 0.000 0.886 293 E CB 0.131 29.815 29.700 -0.026 0.000 0.944 293 E HN 0.242 nan 8.360 nan 0.000 0.492 294 V N 3.293 123.179 119.914 -0.046 0.000 2.521 294 V HA -0.004 4.116 4.120 -0.000 0.000 0.286 294 V C 1.016 177.097 176.094 -0.022 0.000 1.034 294 V CA -0.322 61.952 62.300 -0.042 0.000 1.045 294 V CB 0.621 32.416 31.823 -0.047 0.000 0.974 294 V HN 0.163 nan 8.190 nan 0.000 0.480 295 S N 3.521 119.202 115.700 -0.032 0.000 2.622 295 S HA -0.053 4.417 4.470 -0.000 0.000 0.251 295 S C 0.953 175.492 174.600 -0.102 0.000 1.402 295 S CA 0.561 58.734 58.200 -0.045 0.000 0.972 295 S CB 0.520 63.712 63.200 -0.013 0.000 0.913 295 S HN 0.903 nan 8.310 nan 0.000 0.573 296 E N 0.218 120.359 120.200 -0.098 0.000 2.340 296 E HA -0.025 4.325 4.350 -0.000 0.000 0.198 296 E C 1.870 178.386 176.600 -0.141 0.000 0.961 296 E CA 0.813 57.128 56.400 -0.141 0.000 0.905 296 E CB -0.288 29.354 29.700 -0.098 0.000 0.884 296 E HN 0.856 nan 8.360 nan 0.000 0.491 297 E N 0.087 120.234 120.200 -0.089 0.000 2.204 297 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 297 E C 1.601 178.128 176.600 -0.123 0.000 0.989 297 E CA 1.357 57.733 56.400 -0.040 0.000 0.824 297 E CB -0.051 29.673 29.700 0.040 0.000 0.756 297 E HN 0.161 nan 8.360 nan 0.000 0.477 298 V N 1.598 121.329 119.914 -0.304 0.000 2.283 298 V HA -0.203 3.917 4.120 -0.000 0.000 0.243 298 V C 2.295 178.151 176.094 -0.396 0.000 1.039 298 V CA 2.071 64.024 62.300 -0.579 0.000 1.016 298 V CB -0.523 30.834 31.823 -0.777 0.000 0.650 298 V HN 0.222 nan 8.190 nan 0.000 0.449 299 K N -0.415 119.750 120.400 -0.391 0.000 2.113 299 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 299 K C 2.123 178.541 176.600 -0.304 0.000 1.047 299 K CA 1.521 57.436 56.287 -0.621 0.000 0.928 299 K CB -0.279 31.640 32.500 -0.968 0.000 0.716 299 K HN 0.282 nan 8.250 nan 0.000 0.446 300 M N 0.232 119.713 119.600 -0.198 0.000 2.254 300 M HA -0.045 4.435 4.480 -0.000 0.000 0.265 300 M C 2.160 178.449 176.300 -0.018 0.000 1.066 300 M CA 0.912 56.174 55.300 -0.063 0.000 1.123 300 M CB -0.727 31.855 32.600 -0.030 0.000 1.388 300 M HN 0.135 nan 8.290 nan 0.000 0.425 301 L N 0.809 121.971 121.223 -0.101 0.000 2.027 301 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 301 L C 2.126 178.965 176.870 -0.053 0.000 1.074 301 L CA 1.686 56.433 54.840 -0.155 0.000 0.745 301 L CB -0.636 41.116 42.059 -0.512 0.000 0.898 301 L HN 0.183 nan 8.230 nan 0.000 0.433 302 I N -0.878 119.669 120.570 -0.038 0.000 2.286 302 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 302 I C 2.560 178.748 176.117 0.117 0.000 1.115 302 I CA 1.092 62.432 61.300 0.066 0.000 1.392 302 I CB -0.384 37.736 38.000 0.200 0.000 1.065 302 I HN 0.270 nan 8.210 nan 0.000 0.418 303 R N 0.411 121.024 120.500 0.187 0.000 2.148 303 R HA -0.104 4.236 4.340 -0.000 0.000 0.223 303 R C 2.152 178.546 176.300 0.157 0.000 1.088 303 R CA 0.759 57.003 56.100 0.241 0.000 0.985 303 R CB -0.222 30.213 30.300 0.225 0.000 0.880 303 R HN 0.436 nan 8.270 nan 0.000 0.451 304 N N 0.753 119.521 118.700 0.112 0.000 2.109 304 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 304 N C 1.856 177.429 175.510 0.105 0.000 1.034 304 N CA 1.101 54.215 53.050 0.106 0.000 0.846 304 N CB 0.027 38.577 38.487 0.106 0.000 1.010 304 N HN 0.121 nan 8.380 nan 0.000 0.425 305 L N 1.067 122.340 121.223 0.083 0.000 2.079 305 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 305 L C 2.076 178.985 176.870 0.065 0.000 1.081 305 L CA 0.857 55.736 54.840 0.065 0.000 0.752 305 L CB -0.308 41.763 42.059 0.021 0.000 0.896 305 L HN 0.172 nan 8.230 nan 0.000 0.433 306 L N -0.512 120.699 121.223 -0.020 0.000 2.599 306 L HA 0.006 4.346 4.340 -0.000 0.000 0.230 306 L C 0.625 177.660 176.870 0.276 0.000 1.141 306 L CA -0.213 54.573 54.840 -0.089 0.000 0.877 306 L CB -0.361 41.436 42.059 -0.436 0.000 1.009 306 L HN 0.081 nan 8.230 nan 0.000 0.447 307 K N 0.786 121.325 120.400 0.232 0.000 2.511 307 K HA -0.095 4.225 4.320 -0.000 0.000 0.277 307 K C 1.327 178.065 176.600 0.231 0.000 1.025 307 K CA 0.329 56.742 56.287 0.210 0.000 1.112 307 K CB 0.528 33.105 32.500 0.129 0.000 0.859 307 K HN 0.035 nan 8.250 nan 0.000 0.485 308 T N 1.825 116.485 114.554 0.177 0.000 2.665 308 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 308 T C 0.554 175.235 174.700 -0.032 0.000 1.035 308 T CA 1.420 63.554 62.100 0.057 0.000 1.151 308 T CB -0.046 68.848 68.868 0.043 0.000 0.862 308 T HN 0.492 nan 8.240 nan 0.000 0.438 309 E N 2.133 122.327 120.200 -0.010 0.000 2.166 309 E HA 0.097 4.447 4.350 -0.000 0.000 0.279 309 E C -1.611 174.923 176.600 -0.109 0.000 1.095 309 E CA -2.442 53.925 56.400 -0.055 0.000 0.888 309 E CB 1.119 30.806 29.700 -0.022 0.000 1.041 309 E HN 0.095 nan 8.360 nan 0.000 0.414 310 P HA -0.213 nan 4.420 nan 0.000 0.216 310 P C 0.946 178.080 177.300 -0.277 0.000 1.153 310 P CA 1.839 64.728 63.100 -0.351 0.000 0.858 310 P CB -0.180 31.050 31.700 -0.783 0.000 0.789 311 T N -3.260 111.134 114.554 -0.266 0.000 3.051 311 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 311 T C 1.839 176.509 174.700 -0.051 0.000 1.127 311 T CA 0.817 62.838 62.100 -0.133 0.000 1.107 311 T CB -0.799 68.032 68.868 -0.062 0.000 0.898 311 T HN 0.216 nan 8.240 nan 0.000 0.517 312 Q N 0.357 120.134 119.800 -0.038 0.000 2.432 312 Q HA 0.128 4.468 4.340 -0.000 0.000 0.205 312 Q C 0.665 176.683 176.000 0.030 0.000 0.945 312 Q CA 0.222 56.029 55.803 0.007 0.000 0.924 312 Q CB 0.210 28.960 28.738 0.020 0.000 1.016 312 Q HN 0.587 nan 8.270 nan 0.000 0.503 313 R N 1.199 121.712 120.500 0.022 0.000 2.490 313 R HA 0.227 4.567 4.340 -0.000 0.000 0.278 313 R C 0.471 176.810 176.300 0.064 0.000 1.069 313 R CA -0.228 55.906 56.100 0.057 0.000 1.080 313 R CB 0.527 30.864 30.300 0.062 0.000 1.030 313 R HN 0.140 nan 8.270 nan 0.000 0.491 314 M N -0.120 119.537 119.600 0.095 0.000 2.198 314 M HA 0.212 4.692 4.480 -0.000 0.000 0.315 314 M C 0.356 176.725 176.300 0.114 0.000 1.134 314 M CA -0.261 55.107 55.300 0.113 0.000 1.171 314 M CB 0.828 33.522 32.600 0.157 0.000 1.413 314 M HN 0.638 nan 8.290 nan 0.000 0.467 315 T N -0.806 113.820 114.554 0.120 0.000 2.814 315 T HA 0.281 4.631 4.350 -0.000 0.000 0.284 315 T C 0.750 175.542 174.700 0.154 0.000 0.998 315 T CA -0.666 61.509 62.100 0.125 0.000 0.935 315 T CB 0.834 69.768 68.868 0.110 0.000 1.167 315 T HN 0.728 nan 8.240 nan 0.000 0.545 316 I N 0.146 120.806 120.570 0.150 0.000 2.617 316 I HA 0.048 4.218 4.170 -0.000 0.000 0.256 316 I C 2.332 178.556 176.117 0.177 0.000 1.167 316 I CA 1.394 62.758 61.300 0.107 0.000 1.469 316 I CB -0.849 37.151 38.000 0.001 0.000 1.098 316 I HN 0.853 nan 8.210 nan 0.000 0.436 317 T N 0.185 114.830 114.554 0.153 0.000 2.812 317 T HA -0.117 4.233 4.350 -0.000 0.000 0.264 317 T C 1.716 176.510 174.700 0.156 0.000 1.042 317 T CA 1.495 63.678 62.100 0.137 0.000 1.140 317 T CB -0.166 68.765 68.868 0.104 0.000 0.870 317 T HN 0.417 nan 8.240 nan 0.000 0.445 318 E N 0.016 120.318 120.200 0.169 0.000 2.204 318 E HA -0.042 4.308 4.350 -0.000 0.000 0.194 318 E C 1.707 178.448 176.600 0.235 0.000 0.989 318 E CA 0.639 57.141 56.400 0.170 0.000 0.824 318 E CB -0.151 29.642 29.700 0.155 0.000 0.756 318 E HN 0.522 nan 8.360 nan 0.000 0.477 319 F N 0.642 120.657 119.950 0.108 0.000 2.187 319 F HA -0.130 4.397 4.527 -0.000 0.000 0.295 319 F C 2.004 177.880 175.800 0.126 0.000 1.091 319 F CA 0.861 58.932 58.000 0.118 0.000 1.308 319 F CB 0.155 39.197 39.000 0.069 0.000 1.030 319 F HN -0.055 nan 8.300 nan 0.000 0.487 320 M N 0.391 120.170 119.600 0.299 0.000 2.374 320 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 320 M C 1.236 177.569 176.300 0.054 0.000 1.067 320 M CA 1.060 56.451 55.300 0.153 0.000 1.103 320 M CB -1.317 31.379 32.600 0.161 0.000 1.402 320 M HN 0.236 nan 8.290 nan 0.000 0.444 321 N N -0.798 117.946 118.700 0.074 0.000 2.336 321 N HA -0.051 4.689 4.740 -0.000 0.000 0.189 321 N C 0.386 175.914 175.510 0.030 0.000 1.113 321 N CA 0.078 53.153 53.050 0.042 0.000 0.858 321 N CB 0.104 38.619 38.487 0.046 0.000 0.970 321 N HN 0.390 nan 8.380 nan 0.000 0.471 322 H N 2.575 121.608 119.070 -0.062 0.000 2.964 322 H HA 0.042 4.598 4.556 -0.000 0.000 0.328 322 H C -1.535 173.769 175.328 -0.040 0.000 1.030 322 H CA -0.925 55.087 56.048 -0.059 0.000 1.445 322 H CB 1.615 31.301 29.762 -0.126 0.000 1.449 322 H HN -0.048 nan 8.280 nan 0.000 0.581 323 P HA -0.171 nan 4.420 nan 0.000 0.216 323 P C 1.409 178.790 177.300 0.135 0.000 1.150 323 P CA 1.294 64.382 63.100 -0.021 0.000 0.843 323 P CB -0.191 31.451 31.700 -0.096 0.000 0.787 324 W N -0.102 121.295 121.300 0.162 0.000 2.392 324 W HA -0.130 4.530 4.660 -0.000 0.000 0.279 324 W C 1.636 178.139 176.519 -0.028 0.000 1.225 324 W CA 1.245 58.636 57.345 0.077 0.000 1.233 324 W CB -0.297 29.218 29.460 0.092 0.000 1.122 324 W HN -0.188 nan 8.180 nan 0.000 0.561 325 I N -0.228 120.381 120.570 0.065 0.000 2.385 325 I HA -0.152 4.018 4.170 -0.000 0.000 0.244 325 I C 2.264 178.288 176.117 -0.156 0.000 1.089 325 I CA 1.255 62.446 61.300 -0.182 0.000 1.410 325 I CB -1.323 36.501 38.000 -0.293 0.000 1.117 325 I HN 0.081 nan 8.210 nan 0.000 0.429 326 M N 0.303 119.858 119.600 -0.076 0.000 2.254 326 M HA -0.124 4.356 4.480 -0.000 0.000 0.265 326 M C 0.578 176.832 176.300 -0.077 0.000 1.066 326 M CA 1.684 56.947 55.300 -0.062 0.000 1.123 326 M CB 0.197 32.778 32.600 -0.031 0.000 1.388 326 M HN 0.123 nan 8.290 nan 0.000 0.425 327 Q N -0.131 119.616 119.800 -0.088 0.000 2.773 327 Q HA 0.231 4.570 4.340 -0.000 0.000 0.373 327 Q C 0.619 176.532 176.000 -0.145 0.000 0.940 327 Q CA -0.378 55.370 55.803 -0.093 0.000 1.015 327 Q CB 0.815 29.517 28.738 -0.060 0.000 1.349 327 Q HN 0.328 nan 8.270 nan 0.000 0.413 328 S N -0.172 115.405 115.700 -0.206 0.000 2.382 328 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 328 S C 1.831 176.311 174.600 -0.199 0.000 1.027 328 S CA 1.668 59.693 58.200 -0.293 0.000 0.991 328 S CB -0.023 62.988 63.200 -0.315 0.000 0.823 328 S HN 0.556 nan 8.310 nan 0.000 0.469 329 T N 1.756 116.227 114.554 -0.138 0.000 2.653 329 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 329 T C 1.705 176.352 174.700 -0.088 0.000 1.037 329 T CA 1.988 64.029 62.100 -0.099 0.000 1.159 329 T CB -0.317 68.508 68.868 -0.073 0.000 0.859 329 T HN 0.339 nan 8.240 nan 0.000 0.449 330 K N 0.772 121.122 120.400 -0.084 0.000 2.525 330 K HA 0.180 4.500 4.320 -0.000 0.000 0.192 330 K C 0.153 176.721 176.600 -0.054 0.000 1.029 330 K CA -0.048 56.204 56.287 -0.058 0.000 1.029 330 K CB 0.033 32.508 32.500 -0.042 0.000 0.814 330 K HN 0.184 nan 8.250 nan 0.000 0.503 331 V N 2.807 122.665 119.914 -0.095 0.000 2.407 331 V HA 0.348 4.468 4.120 -0.000 0.000 0.278 331 V C -2.452 173.604 176.094 -0.065 0.000 1.037 331 V CA -2.793 59.462 62.300 -0.074 0.000 0.900 331 V CB 1.122 32.821 31.823 -0.206 0.000 0.983 331 V HN 0.155 nan 8.190 nan 0.000 0.459 332 P HA 0.162 nan 4.420 nan 0.000 0.271 332 P C -0.804 176.471 177.300 -0.041 0.000 1.218 332 P CA -0.137 62.947 63.100 -0.025 0.000 0.780 332 P CB 0.548 32.245 31.700 -0.005 0.000 0.901 333 Q N 0.175 119.944 119.800 -0.052 0.000 2.642 333 Q HA 0.093 4.433 4.340 -0.000 0.000 0.319 333 Q C 0.670 176.635 176.000 -0.059 0.000 1.030 333 Q CA -0.076 55.685 55.803 -0.070 0.000 0.943 333 Q CB -0.497 28.200 28.738 -0.068 0.000 1.323 333 Q HN 0.444 nan 8.270 nan 0.000 0.419 334 T N 0.676 115.201 114.554 -0.048 0.000 2.916 334 T HA 0.200 4.550 4.350 -0.000 0.000 0.303 334 T C -2.393 172.270 174.700 -0.061 0.000 1.025 334 T CA -1.642 60.433 62.100 -0.043 0.000 1.142 334 T CB 0.659 69.506 68.868 -0.035 0.000 0.947 334 T HN 0.039 nan 8.240 nan 0.000 0.544 335 P HA 0.279 nan 4.420 nan 0.000 0.271 335 P C -0.782 176.494 177.300 -0.040 0.000 1.218 335 P CA -0.595 62.496 63.100 -0.015 0.000 0.780 335 P CB 0.447 32.166 31.700 0.032 0.000 0.901 336 L N 2.809 124.019 121.223 -0.022 0.000 2.313 336 L HA 0.313 4.653 4.340 -0.000 0.000 0.268 336 L C 1.342 178.254 176.870 0.071 0.000 1.010 336 L CA -0.518 54.257 54.840 -0.109 0.000 0.814 336 L CB 0.176 42.177 42.059 -0.097 0.000 1.304 336 L HN 0.462 nan 8.230 nan 0.000 0.441 337 H N -0.402 118.631 119.070 -0.061 0.000 2.536 337 H HA 0.102 4.657 4.556 -0.000 0.000 0.276 337 H C 1.378 176.705 175.328 -0.003 0.000 1.019 337 H CA 0.120 56.156 56.048 -0.022 0.000 1.159 337 H CB -0.452 29.296 29.762 -0.023 0.000 1.373 337 H HN 0.551 nan 8.280 nan 0.000 0.584 338 T N -0.048 114.567 114.554 0.101 0.000 2.580 338 T HA -0.197 4.153 4.350 -0.000 0.000 0.265 338 T C 2.264 177.000 174.700 0.059 0.000 1.063 338 T CA 2.014 64.156 62.100 0.070 0.000 1.170 338 T CB -0.162 68.796 68.868 0.151 0.000 0.863 338 T HN 0.365 nan 8.240 nan 0.000 0.418 339 S N 1.033 116.772 115.700 0.065 0.000 2.351 339 S HA -0.174 4.296 4.470 -0.000 0.000 0.220 339 S C 2.066 176.686 174.600 0.035 0.000 1.035 339 S CA 1.533 59.750 58.200 0.028 0.000 1.031 339 S CB -0.439 62.784 63.200 0.038 0.000 0.928 339 S HN 0.492 nan 8.310 nan 0.000 0.433 340 R N 1.145 121.674 120.500 0.049 0.000 2.122 340 R HA -0.169 4.171 4.340 -0.000 0.000 0.236 340 R C 2.121 178.443 176.300 0.036 0.000 1.129 340 R CA 2.197 58.315 56.100 0.031 0.000 0.925 340 R CB -0.909 29.402 30.300 0.017 0.000 0.850 340 R HN 0.286 nan 8.270 nan 0.000 0.431 341 V N 1.437 121.392 119.914 0.068 0.000 2.282 341 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 341 V C 1.803 177.931 176.094 0.057 0.000 1.057 341 V CA 1.251 63.603 62.300 0.086 0.000 1.032 341 V CB -0.637 31.287 31.823 0.168 0.000 0.645 341 V HN 0.246 nan 8.190 nan 0.000 0.447 342 L N 0.000 121.245 121.223 0.036 0.000 2.949 342 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 342 L CA 0.000 54.842 54.840 0.004 0.000 0.813 342 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 342 L HN 0.000 nan 8.230 nan 0.000 0.502