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 3lh8_1_A DATA FIRST_RESID 9 DATA SEQUENCE SVEVEILLND AESRKRAEHK TEDGKKEKYF LFYDGETVSG KVSLSLKNPN DATA SEQUENCE KRLEHQGIKI EFIGQIELYY DRGNHHEFVS LVKDLARPGE ITQSQAFDFE DATA SEQUENCE FTHVEKPYES YTGQNVKLRY FLRATISRRL NDVVKEMDIV VHTLSTYPXX DATA SEQUENCE XSSIKMEVGI EDCLHIEFEY NKSKYHLKDV IVGKIYFLSV EIKIKHMEID DATA SEQUENCE IIKRETTGTG PNVYHENDTI AKYEIMDGAP XXXESIPIRL FLAGYELTPT DATA SEQUENCE MRDINKKFSV RYYLNLVLID EEERRYFKQQ EVVLWRKGD 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.619 174.600 0.031 0.000 1.055 9 S CA 0.000 58.215 58.200 0.026 0.000 1.107 9 S CB 0.000 63.216 63.200 0.027 0.000 0.593 10 V N 2.150 122.083 119.914 0.033 0.000 2.815 10 V HA 0.741 4.860 4.120 -0.001 0.000 0.314 10 V C -0.660 175.454 176.094 0.033 0.000 1.064 10 V CA -0.574 61.749 62.300 0.038 0.000 0.952 10 V CB 1.684 33.532 31.823 0.043 0.000 1.020 10 V HN 0.550 nan 8.190 nan 0.000 0.439 11 E N 1.402 121.625 120.200 0.038 0.000 2.182 11 E HA 0.571 4.921 4.350 -0.001 0.000 0.258 11 E C -1.570 175.059 176.600 0.048 0.000 0.879 11 E CA -0.445 55.977 56.400 0.037 0.000 0.754 11 E CB 2.059 31.779 29.700 0.034 0.000 1.162 11 E HN 0.600 nan 8.360 nan 0.000 0.419 12 V N 4.058 124.000 119.914 0.047 0.000 2.407 12 V HA 0.302 4.421 4.120 -0.001 0.000 0.278 12 V C 0.037 176.172 176.094 0.069 0.000 1.037 12 V CA -0.400 61.936 62.300 0.060 0.000 0.900 12 V CB 1.419 33.271 31.823 0.048 0.000 0.983 12 V HN 0.683 nan 8.190 nan 0.000 0.459 13 E N 3.694 123.946 120.200 0.088 0.000 2.199 13 E HA 0.604 4.954 4.350 -0.001 0.000 0.269 13 E C -1.333 175.348 176.600 0.135 0.000 0.899 13 E CA -0.747 55.713 56.400 0.101 0.000 0.772 13 E CB 2.222 31.976 29.700 0.090 0.000 1.155 13 E HN 0.585 nan 8.360 nan 0.000 0.408 14 I N 4.822 125.486 120.570 0.157 0.000 2.362 14 I HA 0.281 4.451 4.170 -0.001 0.000 0.289 14 I C -0.807 175.437 176.117 0.212 0.000 0.994 14 I CA -0.467 60.963 61.300 0.216 0.000 1.158 14 I CB 0.860 38.991 38.000 0.218 0.000 1.315 14 I HN 0.269 nan 8.210 nan 0.000 0.451 15 L N 7.249 128.588 121.223 0.194 0.000 2.349 15 L HA 0.529 4.868 4.340 -0.001 0.000 0.278 15 L C -0.439 176.447 176.870 0.026 0.000 0.996 15 L CA -0.547 54.356 54.840 0.105 0.000 0.825 15 L CB 1.420 43.518 42.059 0.065 0.000 1.243 15 L HN 0.410 nan 8.230 nan 0.000 0.412 16 L N 2.760 123.950 121.223 -0.056 0.000 2.395 16 L HA 0.307 4.646 4.340 -0.001 0.000 0.269 16 L C 0.375 177.143 176.870 -0.170 0.000 1.133 16 L CA -0.645 54.103 54.840 -0.152 0.000 0.812 16 L CB 0.446 42.299 42.059 -0.344 0.000 1.125 16 L HN 0.588 nan 8.230 nan 0.000 0.452 17 N N 1.604 120.202 118.700 -0.170 0.000 2.441 17 N HA -0.053 4.686 4.740 -0.001 0.000 0.251 17 N C 0.093 175.529 175.510 -0.122 0.000 1.242 17 N CA 0.177 53.144 53.050 -0.138 0.000 0.898 17 N CB 0.297 38.700 38.487 -0.140 0.000 1.100 17 N HN 0.557 nan 8.380 nan 0.000 0.443 18 D N -0.231 120.117 120.400 -0.087 0.000 2.737 18 D HA -0.230 4.409 4.640 -0.001 0.000 0.233 18 D C 0.997 177.252 176.300 -0.075 0.000 1.155 18 D CA 0.780 54.740 54.000 -0.067 0.000 0.667 18 D CB -0.670 40.091 40.800 -0.065 0.000 1.060 18 D HN 0.637 nan 8.370 nan 0.000 0.427 19 A N 1.229 124.002 122.820 -0.078 0.000 1.859 19 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 19 A C 1.944 179.618 177.584 0.151 0.000 1.209 19 A CA 2.127 54.142 52.037 -0.036 0.000 0.639 19 A CB -0.209 18.821 19.000 0.050 0.000 0.835 19 A HN 0.402 nan 8.150 nan 0.000 0.450 20 E N 0.162 120.424 120.200 0.103 0.000 2.463 20 E HA 0.047 4.396 4.350 -0.001 0.000 0.191 20 E C 1.192 177.828 176.600 0.060 0.000 1.083 20 E CA 1.016 57.476 56.400 0.100 0.000 0.872 20 E CB -0.404 29.336 29.700 0.066 0.000 0.966 20 E HN 0.422 nan 8.360 nan 0.000 0.491 21 S N 0.263 115.988 115.700 0.041 0.000 2.512 21 S HA 0.088 4.557 4.470 -0.001 0.000 0.216 21 S C 0.779 175.386 174.600 0.011 0.000 1.006 21 S CA -0.468 57.742 58.200 0.016 0.000 0.915 21 S CB 0.042 63.238 63.200 -0.006 0.000 0.824 21 S HN 0.423 nan 8.310 nan 0.000 0.497 22 R N 1.540 122.060 120.500 0.033 0.000 2.668 22 R HA 0.478 4.817 4.340 -0.001 0.000 0.279 22 R C -0.836 175.503 176.300 0.064 0.000 0.976 22 R CA -0.818 55.281 56.100 -0.001 0.000 0.978 22 R CB 0.679 30.912 30.300 -0.112 0.000 1.133 22 R HN 0.054 nan 8.270 nan 0.000 0.484 23 K N 2.631 123.022 120.400 -0.016 0.000 2.326 23 K HA 0.219 4.539 4.320 -0.001 0.000 0.275 23 K C -0.445 176.141 176.600 -0.023 0.000 1.018 23 K CA -0.331 55.943 56.287 -0.022 0.000 0.962 23 K CB 0.731 33.199 32.500 -0.054 0.000 0.953 23 K HN 0.488 nan 8.250 nan 0.000 0.475 24 R N 0.496 120.966 120.500 -0.049 0.000 2.787 24 R HA 0.667 5.006 4.340 -0.001 0.000 0.271 24 R C -0.956 175.318 176.300 -0.042 0.000 0.993 24 R CA -0.915 55.130 56.100 -0.092 0.000 0.993 24 R CB 2.081 32.260 30.300 -0.203 0.000 1.155 24 R HN 0.784 nan 8.270 nan 0.000 0.486 25 A N 1.086 123.904 122.820 -0.003 0.000 2.435 25 A HA 0.389 4.708 4.320 -0.001 0.000 0.304 25 A C -1.063 176.615 177.584 0.157 0.000 1.064 25 A CA -0.684 51.391 52.037 0.064 0.000 0.727 25 A CB 1.485 20.471 19.000 -0.022 0.000 1.284 25 A HN 0.712 nan 8.150 nan 0.000 0.415 26 E N 0.130 120.440 120.200 0.182 0.000 2.331 26 E HA 0.435 4.784 4.350 -0.001 0.000 0.272 26 E C -1.243 175.563 176.600 0.343 0.000 1.036 26 E CA 0.009 56.533 56.400 0.207 0.000 0.864 26 E CB 0.790 30.566 29.700 0.127 0.000 1.035 26 E HN 0.646 nan 8.360 nan 0.000 0.408 27 H N 1.698 120.929 119.070 0.269 0.000 2.947 27 H HA 0.267 4.822 4.556 -0.001 0.000 0.354 27 H C -1.354 174.104 175.328 0.217 0.000 1.085 27 H CA -0.743 55.452 56.048 0.244 0.000 1.253 27 H CB 1.055 30.942 29.762 0.209 0.000 1.757 27 H HN 0.239 nan 8.280 nan 0.000 0.523 28 K N 3.045 123.260 120.400 -0.308 0.000 2.234 28 K HA 0.317 4.637 4.320 -0.001 0.000 0.282 28 K C -0.458 176.051 176.600 -0.151 0.000 1.039 28 K CA -0.303 55.888 56.287 -0.159 0.000 0.928 28 K CB 0.678 33.085 32.500 -0.155 0.000 1.039 28 K HN 0.706 nan 8.250 nan 0.000 0.470 29 T N 1.217 115.777 114.554 0.011 0.000 2.912 29 T HA 0.077 4.426 4.350 -0.001 0.000 0.280 29 T C 1.145 175.838 174.700 -0.011 0.000 0.989 29 T CA -0.877 61.249 62.100 0.042 0.000 0.995 29 T CB 1.247 70.174 68.868 0.097 0.000 1.077 29 T HN 0.659 nan 8.240 nan 0.000 0.531 30 E N 0.600 120.793 120.200 -0.013 0.000 2.187 30 E HA -0.268 4.082 4.350 -0.001 0.000 0.199 30 E C 1.200 177.777 176.600 -0.038 0.000 1.004 30 E CA 1.969 58.350 56.400 -0.032 0.000 0.813 30 E CB -0.116 29.543 29.700 -0.069 0.000 0.736 30 E HN 0.764 nan 8.360 nan 0.000 0.468 31 D N -1.641 118.740 120.400 -0.031 0.000 2.127 31 D HA -0.097 4.543 4.640 -0.001 0.000 0.206 31 D C 1.530 177.817 176.300 -0.022 0.000 0.989 31 D CA 1.660 55.643 54.000 -0.028 0.000 0.877 31 D CB -0.511 40.278 40.800 -0.019 0.000 1.042 31 D HN 0.279 nan 8.370 nan 0.000 0.455 32 G N -2.102 106.690 108.800 -0.013 0.000 4.378 32 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.214 32 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.214 32 G C -0.348 174.549 174.900 -0.004 0.000 0.740 32 G CA -0.526 44.566 45.100 -0.012 0.000 0.826 32 G HN 0.136 nan 8.290 nan 0.000 0.549 33 K N 1.569 121.972 120.400 0.004 0.000 2.436 33 K HA 0.234 4.553 4.320 -0.001 0.000 0.275 33 K C -0.377 176.241 176.600 0.030 0.000 0.999 33 K CA 0.285 56.580 56.287 0.013 0.000 0.980 33 K CB 1.067 33.577 32.500 0.015 0.000 0.919 33 K HN 0.185 nan 8.250 nan 0.000 0.484 34 K N 3.029 123.446 120.400 0.028 0.000 2.281 34 K HA 0.170 4.490 4.320 -0.001 0.000 0.272 34 K C -0.099 176.527 176.600 0.044 0.000 1.048 34 K CA -0.501 55.818 56.287 0.053 0.000 0.898 34 K CB 1.087 33.610 32.500 0.039 0.000 1.128 34 K HN 0.406 nan 8.250 nan 0.000 0.460 35 E N 2.122 122.375 120.200 0.088 0.000 2.232 35 E HA 0.300 4.649 4.350 -0.001 0.000 0.265 35 E C -0.606 175.909 176.600 -0.141 0.000 1.001 35 E CA -0.658 55.684 56.400 -0.097 0.000 0.870 35 E CB 1.595 31.136 29.700 -0.266 0.000 1.175 35 E HN 0.277 nan 8.360 nan 0.000 0.407 36 K N 1.094 121.289 120.400 -0.342 0.000 2.156 36 K HA 0.422 4.742 4.320 -0.001 0.000 0.271 36 K C -0.933 175.327 176.600 -0.567 0.000 0.995 36 K CA -0.304 55.825 56.287 -0.265 0.000 0.890 36 K CB 0.827 33.207 32.500 -0.199 0.000 1.073 36 K HN 0.344 nan 8.250 nan 0.000 0.454 37 Y N 0.700 120.951 120.300 -0.082 0.000 2.605 37 Y HA 0.360 4.909 4.550 -0.002 0.000 0.343 37 Y C -0.224 175.592 175.900 -0.141 0.000 1.036 37 Y CA -1.270 56.767 58.100 -0.105 0.000 1.065 37 Y CB 0.850 39.333 38.460 0.038 0.000 1.288 37 Y HN 0.332 nan 8.280 nan 0.000 0.481 38 F N 2.383 122.477 119.950 0.240 0.000 2.608 38 F HA 0.125 4.651 4.527 -0.002 0.000 0.380 38 F C 0.127 175.996 175.800 0.115 0.000 1.083 38 F CA 0.069 58.151 58.000 0.136 0.000 1.266 38 F CB 0.084 39.237 39.000 0.254 0.000 1.076 38 F HN 0.176 nan 8.300 nan 0.000 0.574 39 L N 5.466 126.711 121.223 0.038 0.000 2.282 39 L HA 0.598 4.937 4.340 -0.001 0.000 0.288 39 L C -1.389 175.250 176.870 -0.385 0.000 1.033 39 L CA -0.322 54.419 54.840 -0.165 0.000 0.807 39 L CB 0.257 42.122 42.059 -0.324 0.000 1.209 39 L HN 0.388 nan 8.230 nan 0.000 0.423 40 F N 3.725 123.497 119.950 -0.296 0.000 2.577 40 F HA 0.574 5.100 4.527 -0.001 0.000 0.318 40 F C -0.688 174.868 175.800 -0.407 0.000 1.065 40 F CA -0.404 57.424 58.000 -0.286 0.000 0.929 40 F CB 1.682 40.611 39.000 -0.117 0.000 1.237 40 F HN 0.323 nan 8.300 nan 0.000 0.468 41 Y N -0.220 120.178 120.300 0.164 0.000 2.568 41 Y HA 0.269 4.819 4.550 -0.001 0.000 0.327 41 Y C 0.062 176.011 175.900 0.083 0.000 1.163 41 Y CA -1.316 56.850 58.100 0.109 0.000 1.219 41 Y CB 0.496 39.008 38.460 0.085 0.000 1.308 41 Y HN 0.421 nan 8.280 nan 0.000 0.503 42 D N 0.167 120.716 120.400 0.249 0.000 2.533 42 D HA 0.226 4.865 4.640 -0.001 0.000 0.236 42 D C 1.088 177.453 176.300 0.109 0.000 1.137 42 D CA 2.234 56.309 54.000 0.126 0.000 0.867 42 D CB 0.564 41.424 40.800 0.100 0.000 1.170 42 D HN 0.777 nan 8.370 nan 0.000 0.474 43 G N 3.740 112.578 108.800 0.063 0.000 2.454 43 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.225 43 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.225 43 G C 0.319 175.252 174.900 0.054 0.000 1.138 43 G CA 0.265 45.406 45.100 0.068 0.000 0.667 43 G HN 0.624 nan 8.290 nan 0.000 0.512 44 E N 2.099 122.354 120.200 0.091 0.000 2.653 44 E HA 0.260 4.609 4.350 -0.001 0.000 0.264 44 E C 0.459 177.086 176.600 0.046 0.000 0.949 44 E CA 0.816 57.283 56.400 0.113 0.000 0.953 44 E CB 0.220 30.065 29.700 0.242 0.000 0.925 44 E HN 0.323 nan 8.360 nan 0.000 0.475 45 T N 2.151 116.723 114.554 0.031 0.000 2.934 45 T HA 0.098 4.447 4.350 -0.001 0.000 0.306 45 T C -0.111 174.638 174.700 0.081 0.000 1.042 45 T CA -0.244 61.855 62.100 -0.001 0.000 1.145 45 T CB 0.436 69.288 68.868 -0.027 0.000 0.982 45 T HN 0.119 nan 8.240 nan 0.000 0.544 46 V N 4.329 124.261 119.914 0.030 0.000 2.350 46 V HA 0.613 4.732 4.120 -0.001 0.000 0.285 46 V C 0.003 176.226 176.094 0.216 0.000 1.014 46 V CA -0.663 61.685 62.300 0.079 0.000 0.831 46 V CB 1.120 32.857 31.823 -0.144 0.000 1.000 46 V HN 1.097 nan 8.190 nan 0.000 0.433 47 S N 2.989 118.742 115.700 0.088 0.000 2.579 47 S HA 1.021 5.490 4.470 -0.001 0.000 0.272 47 S C -0.240 174.064 174.600 -0.493 0.000 1.141 47 S CA 0.015 58.081 58.200 -0.223 0.000 0.843 47 S CB 2.572 65.650 63.200 -0.203 0.000 1.122 47 S HN 1.335 nan 8.310 nan 0.000 0.468 48 G N 1.038 109.147 108.800 -1.153 0.000 2.552 48 G HA2 0.540 4.499 3.960 -0.001 0.000 0.137 48 G HA3 0.540 4.499 3.960 -0.001 0.000 0.137 48 G C -2.050 172.308 174.900 -0.902 0.000 1.135 48 G CA -0.279 44.340 45.100 -0.802 0.000 1.047 48 G HN 1.209 nan 8.290 nan 0.000 0.501 49 K N -0.954 119.222 120.400 -0.373 0.000 2.527 49 K HA 0.722 5.042 4.320 -0.001 0.000 0.260 49 K C -1.556 175.240 176.600 0.327 0.000 0.937 49 K CA -0.903 55.390 56.287 0.010 0.000 0.826 49 K CB 2.598 35.090 32.500 -0.013 0.000 1.359 49 K HN 0.437 nan 8.250 nan 0.000 0.434 50 V N 1.945 122.109 119.914 0.417 0.000 2.348 50 V HA 0.236 4.355 4.120 -0.001 0.000 0.270 50 V C -0.394 175.861 176.094 0.267 0.000 1.037 50 V CA -0.491 62.004 62.300 0.325 0.000 0.872 50 V CB 1.136 33.120 31.823 0.269 0.000 1.002 50 V HN 0.822 nan 8.190 nan 0.000 0.464 51 S N 5.585 121.393 115.700 0.180 0.000 2.438 51 S HA 0.638 5.107 4.470 -0.001 0.000 0.293 51 S C -0.441 174.231 174.600 0.120 0.000 1.141 51 S CA -0.428 57.846 58.200 0.123 0.000 1.080 51 S CB 0.445 63.695 63.200 0.084 0.000 0.978 51 S HN 0.457 nan 8.310 nan 0.000 0.479 52 L N 3.610 124.906 121.223 0.121 0.000 2.295 52 L HA 0.513 4.853 4.340 -0.001 0.000 0.285 52 L C 0.143 177.052 176.870 0.066 0.000 1.035 52 L CA 0.178 55.082 54.840 0.107 0.000 0.806 52 L CB 1.833 43.983 42.059 0.153 0.000 1.214 52 L HN 0.475 nan 8.230 nan 0.000 0.426 53 S N 3.452 119.186 115.700 0.056 0.000 2.659 53 S HA 0.508 4.977 4.470 -0.001 0.000 0.312 53 S C -0.791 173.833 174.600 0.040 0.000 1.114 53 S CA -0.514 57.711 58.200 0.041 0.000 1.063 53 S CB 1.089 64.309 63.200 0.035 0.000 0.996 53 S HN 0.242 nan 8.310 nan 0.000 0.478 54 L N 4.441 125.686 121.223 0.037 0.000 2.369 54 L HA 0.294 4.633 4.340 -0.001 0.000 0.279 54 L C 1.602 178.488 176.870 0.028 0.000 1.108 54 L CA 0.451 55.313 54.840 0.036 0.000 0.852 54 L CB 0.265 42.345 42.059 0.036 0.000 1.169 54 L HN 0.684 nan 8.230 nan 0.000 0.452 55 K N 2.545 122.961 120.400 0.027 0.000 2.032 55 K HA -0.125 4.194 4.320 -0.001 0.000 0.209 55 K C 0.372 176.983 176.600 0.019 0.000 1.048 55 K CA 1.074 57.373 56.287 0.021 0.000 0.927 55 K CB 0.243 32.756 32.500 0.021 0.000 0.712 55 K HN 0.467 nan 8.250 nan 0.000 0.441 56 N N 0.751 119.463 118.700 0.020 0.000 2.558 56 N HA 0.120 4.859 4.740 -0.001 0.000 0.233 56 N C -2.177 173.345 175.510 0.019 0.000 1.038 56 N CA -1.931 51.130 53.050 0.018 0.000 0.934 56 N CB 1.456 39.954 38.487 0.017 0.000 1.175 56 N HN -0.086 nan 8.380 nan 0.000 0.512 57 P HA -0.147 nan 4.420 nan 0.000 0.219 57 P C 0.040 177.350 177.300 0.016 0.000 1.153 57 P CA 1.346 64.456 63.100 0.015 0.000 0.865 57 P CB 0.316 32.023 31.700 0.011 0.000 0.788 58 N N -0.311 118.398 118.700 0.015 0.000 2.575 58 N HA 0.087 4.826 4.740 -0.001 0.000 0.275 58 N C -0.169 175.350 175.510 0.015 0.000 1.202 58 N CA 0.211 53.268 53.050 0.013 0.000 0.945 58 N CB -0.318 38.176 38.487 0.011 0.000 1.247 58 N HN 0.147 nan 8.380 nan 0.000 0.510 59 K N 0.925 121.336 120.400 0.019 0.000 2.579 59 K HA 0.139 4.458 4.320 -0.001 0.000 0.257 59 K C -0.665 175.951 176.600 0.028 0.000 0.950 59 K CA -0.643 55.657 56.287 0.021 0.000 0.862 59 K CB 1.632 34.145 32.500 0.021 0.000 1.317 59 K HN -0.025 nan 8.250 nan 0.000 0.436 60 R N 2.487 123.003 120.500 0.026 0.000 2.801 60 R HA 0.326 4.665 4.340 -0.001 0.000 0.273 60 R C -0.156 176.171 176.300 0.044 0.000 1.080 60 R CA -0.662 55.458 56.100 0.034 0.000 1.197 60 R CB -0.329 29.985 30.300 0.024 0.000 1.109 60 R HN 0.499 nan 8.270 nan 0.000 0.535 61 L N -0.277 120.986 121.223 0.065 0.000 2.446 61 L HA 0.374 4.713 4.340 -0.001 0.000 0.268 61 L C -0.824 176.109 176.870 0.104 0.000 0.975 61 L CA -0.121 54.770 54.840 0.086 0.000 0.848 61 L CB 1.867 43.990 42.059 0.108 0.000 1.225 61 L HN 0.625 nan 8.230 nan 0.000 0.410 62 E N 3.033 123.264 120.200 0.052 0.000 2.283 62 E HA 0.588 4.937 4.350 -0.001 0.000 0.271 62 E C -1.264 175.363 176.600 0.045 0.000 1.031 62 E CA -0.490 55.895 56.400 -0.025 0.000 0.868 62 E CB 1.175 30.850 29.700 -0.042 0.000 1.094 62 E HN 0.806 nan 8.360 nan 0.000 0.401 63 H N -1.039 118.038 119.070 0.012 0.000 2.967 63 H HA 0.260 4.814 4.556 -0.002 0.000 0.318 63 H C -1.067 174.261 175.328 -0.001 0.000 1.375 63 H CA -0.871 55.180 56.048 0.005 0.000 1.132 63 H CB 0.573 30.336 29.762 0.002 0.000 1.848 63 H HN 0.190 nan 8.280 nan 0.000 0.524 64 Q N 0.523 120.441 119.800 0.198 0.000 2.201 64 Q HA 0.533 4.873 4.340 -0.001 0.000 0.236 64 Q C -0.269 175.830 176.000 0.164 0.000 0.857 64 Q CA 0.401 56.281 55.803 0.128 0.000 1.025 64 Q CB 1.367 30.140 28.738 0.058 0.000 1.124 64 Q HN 1.066 nan 8.270 nan 0.000 0.473 65 G N 0.063 109.054 108.800 0.318 0.000 2.379 65 G HA2 0.073 4.033 3.960 -0.001 0.000 0.609 65 G HA3 0.073 4.033 3.960 -0.001 0.000 0.609 65 G C -1.448 173.366 174.900 -0.142 0.000 1.484 65 G CA -1.132 44.019 45.100 0.085 0.000 0.921 65 G HN 0.100 nan 8.290 nan 0.000 0.658 66 I N 1.215 121.615 120.570 -0.284 0.000 2.433 66 I HA 0.651 4.821 4.170 -0.001 0.000 0.292 66 I C 0.227 176.175 176.117 -0.281 0.000 1.001 66 I CA -0.798 60.279 61.300 -0.371 0.000 1.119 66 I CB 2.276 39.897 38.000 -0.633 0.000 1.289 66 I HN 0.793 nan 8.210 nan 0.000 0.438 67 K N 5.272 125.554 120.400 -0.197 0.000 2.509 67 K HA 0.774 5.093 4.320 -0.001 0.000 0.266 67 K C -1.637 174.891 176.600 -0.120 0.000 0.987 67 K CA -0.931 55.273 56.287 -0.139 0.000 0.868 67 K CB 2.842 35.296 32.500 -0.076 0.000 1.421 67 K HN 0.411 nan 8.250 nan 0.000 0.444 68 I N 0.503 121.013 120.570 -0.100 0.000 2.509 68 I HA 0.352 4.521 4.170 -0.001 0.000 0.293 68 I C -1.490 174.647 176.117 0.034 0.000 1.020 68 I CA -0.327 60.897 61.300 -0.126 0.000 1.088 68 I CB 2.101 39.862 38.000 -0.398 0.000 1.267 68 I HN 0.757 nan 8.210 nan 0.000 0.430 69 E N 6.068 126.253 120.200 -0.026 0.000 2.222 69 E HA 0.326 4.676 4.350 -0.001 0.000 0.267 69 E C -1.750 174.689 176.600 -0.267 0.000 0.884 69 E CA -0.664 55.682 56.400 -0.090 0.000 0.764 69 E CB 2.475 32.098 29.700 -0.128 0.000 1.169 69 E HN 0.485 nan 8.360 nan 0.000 0.413 70 F N 3.951 123.469 119.950 -0.720 0.000 2.385 70 F HA 0.494 5.021 4.527 -0.001 0.000 0.360 70 F C -1.053 174.360 175.800 -0.646 0.000 1.122 70 F CA -0.474 57.083 58.000 -0.740 0.000 1.090 70 F CB 0.398 38.797 39.000 -1.002 0.000 1.150 70 F HN 0.331 nan 8.300 nan 0.000 0.472 71 I N 4.961 124.757 120.570 -1.290 0.000 2.509 71 I HA 0.511 4.680 4.170 -0.001 0.000 0.293 71 I C 0.006 175.349 176.117 -1.291 0.000 1.020 71 I CA -0.784 59.818 61.300 -1.164 0.000 1.088 71 I CB 2.110 39.364 38.000 -1.242 0.000 1.267 71 I HN 0.737 nan 8.210 nan 0.000 0.430 72 G N 5.516 113.696 108.800 -1.034 0.000 2.487 72 G HA2 0.648 4.607 3.960 -0.001 0.000 0.314 72 G HA3 0.648 4.607 3.960 -0.001 0.000 0.314 72 G C -1.226 172.676 174.900 -1.664 0.000 1.267 72 G CA -0.299 43.944 45.100 -1.430 0.000 0.937 72 G HN 0.594 nan 8.290 nan 0.000 0.481 73 Q N 1.387 120.668 119.800 -0.865 0.000 2.456 73 Q HA 0.691 5.031 4.340 -0.001 0.000 0.283 73 Q C -1.573 174.546 176.000 0.198 0.000 1.084 73 Q CA -1.071 54.566 55.803 -0.277 0.000 0.801 73 Q CB 2.319 30.969 28.738 -0.148 0.000 1.434 73 Q HN 0.387 nan 8.270 nan 0.000 0.419 74 I N 1.484 122.245 120.570 0.319 0.000 2.378 74 I HA 0.277 4.446 4.170 -0.001 0.000 0.291 74 I C -0.697 175.486 176.117 0.111 0.000 0.992 74 I CA -0.543 60.911 61.300 0.257 0.000 1.154 74 I CB 1.768 39.968 38.000 0.333 0.000 1.315 74 I HN 0.610 nan 8.210 nan 0.000 0.448 75 E N 7.429 127.676 120.200 0.078 0.000 2.129 75 E HA 0.452 4.801 4.350 -0.001 0.000 0.268 75 E C -1.171 175.451 176.600 0.036 0.000 0.900 75 E CA -0.634 55.821 56.400 0.092 0.000 0.755 75 E CB 1.907 31.732 29.700 0.207 0.000 1.117 75 E HN 0.434 nan 8.360 nan 0.000 0.410 76 L N 3.543 124.743 121.223 -0.038 0.000 2.276 76 L HA 0.186 4.525 4.340 -0.001 0.000 0.286 76 L C 0.512 177.459 176.870 0.128 0.000 1.061 76 L CA -0.656 54.176 54.840 -0.014 0.000 0.807 76 L CB 0.323 42.370 42.059 -0.020 0.000 1.177 76 L HN 0.630 nan 8.230 nan 0.000 0.429 77 Y N 1.368 121.587 120.300 -0.136 0.000 2.439 77 Y HA -0.118 4.432 4.550 0.000 0.000 0.292 77 Y C 1.622 177.316 175.900 -0.344 0.000 1.130 77 Y CA 0.409 58.364 58.100 -0.242 0.000 1.254 77 Y CB -0.654 37.624 38.460 -0.303 0.000 1.000 77 Y HN 0.516 nan 8.280 nan 0.000 0.554 78 Y N -0.564 119.686 120.300 -0.083 0.000 2.529 78 Y HA 0.056 4.605 4.550 -0.000 0.000 0.290 78 Y C 0.584 176.457 175.900 -0.045 0.000 1.177 78 Y CA 0.551 58.565 58.100 -0.144 0.000 1.305 78 Y CB 0.421 38.663 38.460 -0.363 0.000 1.047 78 Y HN -0.057 nan 8.280 nan 0.000 0.522 79 D N -1.141 119.296 120.400 0.061 0.000 3.256 79 D HA 0.114 4.753 4.640 -0.001 0.000 0.332 79 D C 1.243 177.515 176.300 -0.048 0.000 1.327 79 D CA -0.038 53.978 54.000 0.026 0.000 0.735 79 D CB 0.009 40.846 40.800 0.062 0.000 1.280 79 D HN -0.149 nan 8.370 nan 0.000 0.572 80 R N 0.074 120.532 120.500 -0.071 0.000 2.127 80 R HA 0.016 4.355 4.340 -0.001 0.000 0.238 80 R C 1.975 178.153 176.300 -0.203 0.000 1.134 80 R CA 2.007 58.041 56.100 -0.109 0.000 0.975 80 R CB -0.583 29.636 30.300 -0.136 0.000 0.865 80 R HN 0.307 nan 8.270 nan 0.000 0.447 81 G N -0.779 107.904 108.800 -0.196 0.000 2.448 81 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.218 81 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.218 81 G C 0.583 175.221 174.900 -0.437 0.000 1.135 81 G CA 0.275 45.208 45.100 -0.278 0.000 0.784 81 G HN 0.327 nan 8.290 nan 0.000 0.543 82 N N 1.151 119.682 118.700 -0.282 0.000 3.034 82 N HA 0.052 4.792 4.740 -0.001 0.000 0.265 82 N C -0.361 175.076 175.510 -0.123 0.000 1.166 82 N CA -0.523 52.444 53.050 -0.139 0.000 1.081 82 N CB -0.478 38.035 38.487 0.043 0.000 1.378 82 N HN 0.197 nan 8.380 nan 0.000 0.520 83 H N 1.672 120.774 119.070 0.054 0.000 3.001 83 H HA 0.012 4.567 4.556 -0.002 0.000 0.334 83 H C -0.142 175.347 175.328 0.267 0.000 1.034 83 H CA 0.559 56.639 56.048 0.053 0.000 1.420 83 H CB 0.438 30.232 29.762 0.055 0.000 1.405 83 H HN 0.437 nan 8.280 nan 0.000 0.593 84 H N 1.975 121.163 119.070 0.198 0.000 2.700 84 H HA 0.193 4.748 4.556 -0.001 0.000 0.269 84 H C 0.266 175.681 175.328 0.145 0.000 1.222 84 H CA -0.546 55.596 56.048 0.157 0.000 1.254 84 H CB -0.040 29.822 29.762 0.167 0.000 1.413 84 H HN 0.566 nan 8.280 nan 0.000 0.507 85 E N 2.426 122.727 120.200 0.168 0.000 2.259 85 E HA 0.083 4.432 4.350 -0.001 0.000 0.281 85 E C 0.202 176.816 176.600 0.024 0.000 1.037 85 E CA -0.298 56.075 56.400 -0.045 0.000 0.854 85 E CB 0.730 30.369 29.700 -0.102 0.000 1.051 85 E HN 0.566 nan 8.360 nan 0.000 0.409 86 F N 1.279 121.265 119.950 0.060 0.000 2.717 86 F HA 0.329 4.855 4.527 -0.001 0.000 0.295 86 F C 0.308 176.159 175.800 0.086 0.000 1.117 86 F CA -0.518 57.547 58.000 0.108 0.000 1.361 86 F CB 0.578 39.710 39.000 0.220 0.000 1.112 86 F HN 0.208 nan 8.300 nan 0.000 0.594 87 V N 0.870 120.633 119.914 -0.251 0.000 2.668 87 V HA 0.693 4.812 4.120 -0.001 0.000 0.304 87 V C -1.405 174.567 176.094 -0.203 0.000 1.071 87 V CA -0.385 61.862 62.300 -0.087 0.000 0.894 87 V CB 1.918 33.797 31.823 0.093 0.000 1.008 87 V HN 0.208 nan 8.190 nan 0.000 0.425 88 S N 7.863 123.492 115.700 -0.119 0.000 2.779 88 S HA 0.657 5.127 4.470 -0.001 0.000 0.293 88 S C -0.947 173.586 174.600 -0.112 0.000 1.150 88 S CA -0.508 57.596 58.200 -0.160 0.000 1.057 88 S CB 1.238 64.358 63.200 -0.134 0.000 1.021 88 S HN 0.681 nan 8.310 nan 0.000 0.485 89 L N 3.007 124.117 121.223 -0.188 0.000 2.322 89 L HA 0.719 5.059 4.340 -0.001 0.000 0.281 89 L C -0.865 175.960 176.870 -0.075 0.000 1.014 89 L CA -0.989 53.747 54.840 -0.172 0.000 0.815 89 L CB 1.602 43.372 42.059 -0.481 0.000 1.247 89 L HN 0.333 nan 8.230 nan 0.000 0.421 90 V N 2.877 122.862 119.914 0.118 0.000 2.487 90 V HA 0.439 4.558 4.120 -0.001 0.000 0.298 90 V C -0.403 175.821 176.094 0.216 0.000 1.028 90 V CA -0.729 61.660 62.300 0.148 0.000 0.860 90 V CB 1.960 33.814 31.823 0.052 0.000 0.991 90 V HN 0.611 nan 8.190 nan 0.000 0.427 91 K N 2.800 123.321 120.400 0.202 0.000 2.535 91 K HA 0.502 4.821 4.320 -0.001 0.000 0.253 91 K C -0.988 175.608 176.600 -0.006 0.000 0.953 91 K CA -0.362 55.960 56.287 0.060 0.000 0.863 91 K CB 1.191 33.627 32.500 -0.106 0.000 1.111 91 K HN 0.719 nan 8.250 nan 0.000 0.431 92 D N 3.702 124.093 120.400 -0.014 0.000 2.351 92 D HA 0.138 4.777 4.640 -0.001 0.000 0.251 92 D C 0.622 176.878 176.300 -0.073 0.000 1.137 92 D CA 0.091 54.062 54.000 -0.048 0.000 0.879 92 D CB 0.963 41.746 40.800 -0.028 0.000 1.181 92 D HN 0.430 nan 8.370 nan 0.000 0.448 93 L N 1.418 122.548 121.223 -0.154 0.000 2.470 93 L HA 0.418 4.757 4.340 -0.001 0.000 0.219 93 L C 0.646 177.364 176.870 -0.253 0.000 1.071 93 L CA 0.081 54.793 54.840 -0.213 0.000 0.850 93 L CB 0.167 41.989 42.059 -0.395 0.000 1.040 93 L HN 0.384 nan 8.230 nan 0.000 0.475 94 A N -0.029 122.640 122.820 -0.252 0.000 2.549 94 A HA 0.685 5.005 4.320 -0.001 0.000 0.297 94 A C -0.825 176.757 177.584 -0.003 0.000 1.061 94 A CA -0.633 51.339 52.037 -0.109 0.000 0.690 94 A CB 1.294 20.181 19.000 -0.189 0.000 1.287 94 A HN 0.022 nan 8.150 nan 0.000 0.402 95 R N 0.817 121.360 120.500 0.071 0.000 2.577 95 R HA 0.490 4.830 4.340 -0.001 0.000 0.269 95 R C -2.477 173.904 176.300 0.136 0.000 1.084 95 R CA -1.578 54.567 56.100 0.075 0.000 1.163 95 R CB 0.138 30.470 30.300 0.054 0.000 1.100 95 R HN 0.432 nan 8.270 nan 0.000 0.547 96 P HA 0.039 nan 4.420 nan 0.000 0.264 96 P C -0.274 176.968 177.300 -0.096 0.000 1.183 96 P CA 0.388 63.504 63.100 0.026 0.000 0.763 96 P CB 0.817 32.518 31.700 0.002 0.000 0.807 97 G N 2.008 110.566 108.800 -0.404 0.000 2.586 97 G HA2 0.454 4.414 3.960 -0.001 0.000 0.105 97 G HA3 0.454 4.414 3.960 -0.001 0.000 0.105 97 G C -1.748 172.810 174.900 -0.570 0.000 1.129 97 G CA -0.610 44.297 45.100 -0.321 0.000 1.127 97 G HN 0.558 nan 8.290 nan 0.000 0.532 98 E N -0.567 119.466 120.200 -0.278 0.000 2.363 98 E HA 0.568 4.917 4.350 -0.001 0.000 0.281 98 E C -1.533 175.132 176.600 0.109 0.000 0.953 98 E CA -0.966 55.359 56.400 -0.125 0.000 0.778 98 E CB 2.344 32.002 29.700 -0.070 0.000 1.220 98 E HN 0.302 nan 8.360 nan 0.000 0.431 99 I N 2.871 123.566 120.570 0.208 0.000 2.325 99 I HA 0.153 4.322 4.170 -0.001 0.000 0.291 99 I C 0.979 177.160 176.117 0.106 0.000 1.019 99 I CA -0.269 61.145 61.300 0.189 0.000 1.302 99 I CB 0.943 39.071 38.000 0.214 0.000 1.401 99 I HN 0.914 nan 8.210 nan 0.000 0.485 100 T N 2.636 117.236 114.554 0.077 0.000 3.182 100 T HA 0.308 4.657 4.350 -0.001 0.000 0.277 100 T C 0.099 174.821 174.700 0.037 0.000 1.013 100 T CA -0.386 61.743 62.100 0.048 0.000 0.900 100 T CB 0.161 69.050 68.868 0.035 0.000 1.098 100 T HN 0.684 nan 8.240 nan 0.000 0.543 101 Q N 0.434 120.259 119.800 0.041 0.000 2.766 101 Q HA 0.283 4.623 4.340 -0.001 0.000 0.240 101 Q C -1.700 174.312 176.000 0.020 0.000 0.993 101 Q CA -0.408 55.410 55.803 0.024 0.000 1.006 101 Q CB 1.028 29.772 28.738 0.010 0.000 1.804 101 Q HN 0.182 nan 8.270 nan 0.000 0.464 102 S N 3.218 118.927 115.700 0.014 0.000 2.558 102 S HA 0.166 4.635 4.470 -0.001 0.000 0.293 102 S C -0.513 174.072 174.600 -0.025 0.000 1.292 102 S CA 0.602 58.807 58.200 0.009 0.000 1.063 102 S CB 0.290 63.496 63.200 0.009 0.000 0.831 102 S HN 0.531 nan 8.310 nan 0.000 0.499 103 Q N 0.550 120.322 119.800 -0.046 0.000 2.756 103 Q HA 0.754 5.094 4.340 -0.001 0.000 0.295 103 Q C -1.768 174.124 176.000 -0.180 0.000 0.903 103 Q CA -1.327 54.389 55.803 -0.144 0.000 0.768 103 Q CB 1.412 30.010 28.738 -0.232 0.000 1.472 103 Q HN 0.626 nan 8.270 nan 0.000 0.416 104 A N 0.637 123.284 122.820 -0.288 0.000 2.423 104 A HA 0.880 5.199 4.320 -0.001 0.000 0.304 104 A C -1.732 175.615 177.584 -0.396 0.000 1.104 104 A CA -0.704 51.223 52.037 -0.183 0.000 0.757 104 A CB 1.247 20.215 19.000 -0.053 0.000 1.313 104 A HN 0.510 nan 8.150 nan 0.000 0.423 105 F N 0.969 120.946 119.950 0.045 0.000 2.493 105 F HA 0.348 4.874 4.527 -0.002 0.000 0.329 105 F C -0.155 175.684 175.800 0.065 0.000 1.126 105 F CA -0.560 57.470 58.000 0.049 0.000 0.937 105 F CB 1.887 40.921 39.000 0.057 0.000 1.146 105 F HN 0.457 nan 8.300 nan 0.000 0.442 106 D N 3.073 123.566 120.400 0.155 0.000 2.372 106 D HA 0.328 4.968 4.640 -0.001 0.000 0.243 106 D C -0.557 175.802 176.300 0.099 0.000 1.121 106 D CA 0.567 54.582 54.000 0.025 0.000 0.898 106 D CB 0.908 41.684 40.800 -0.039 0.000 1.202 106 D HN 0.335 nan 8.370 nan 0.000 0.428 107 F N -1.303 118.607 119.950 -0.066 0.000 2.619 107 F HA 0.579 5.105 4.527 -0.001 0.000 0.308 107 F C -0.968 174.688 175.800 -0.239 0.000 1.097 107 F CA -1.110 56.776 58.000 -0.191 0.000 0.953 107 F CB 1.597 40.456 39.000 -0.234 0.000 1.287 107 F HN 0.175 nan 8.300 nan 0.000 0.446 108 E N 2.565 122.664 120.200 -0.168 0.000 2.278 108 E HA 0.498 4.847 4.350 -0.001 0.000 0.272 108 E C -2.322 174.097 176.600 -0.302 0.000 0.890 108 E CA -0.695 55.596 56.400 -0.183 0.000 0.770 108 E CB 1.509 31.121 29.700 -0.148 0.000 1.212 108 E HN 0.586 nan 8.360 nan 0.000 0.415 109 F N 2.826 122.819 119.950 0.071 0.000 2.361 109 F HA 0.302 4.828 4.527 -0.002 0.000 0.364 109 F C 0.322 176.051 175.800 -0.119 0.000 1.117 109 F CA -0.471 57.510 58.000 -0.032 0.000 1.071 109 F CB 1.672 40.618 39.000 -0.091 0.000 1.188 109 F HN 0.199 nan 8.300 nan 0.000 0.464 110 T N 1.728 116.277 114.554 -0.007 0.000 2.922 110 T HA 0.267 4.617 4.350 -0.001 0.000 0.285 110 T C -0.580 173.968 174.700 -0.254 0.000 1.005 110 T CA -0.716 61.233 62.100 -0.253 0.000 1.061 110 T CB 0.507 69.112 68.868 -0.437 0.000 1.007 110 T HN 0.610 nan 8.240 nan 0.000 0.502 111 H N -0.983 118.092 119.070 0.008 0.000 2.861 111 H HA -0.111 4.445 4.556 -0.001 0.000 0.319 111 H C -0.951 174.347 175.328 -0.050 0.000 0.994 111 H CA -0.129 55.913 56.048 -0.009 0.000 1.032 111 H CB -2.101 27.665 29.762 0.006 0.000 1.615 111 H HN 0.442 nan 8.280 nan 0.000 0.357 112 V N 3.178 123.062 119.914 -0.049 0.000 2.334 112 V HA 0.087 4.206 4.120 -0.001 0.000 0.281 112 V C 1.001 177.031 176.094 -0.106 0.000 1.016 112 V CA -0.649 61.526 62.300 -0.207 0.000 0.832 112 V CB 1.863 33.340 31.823 -0.576 0.000 0.999 112 V HN 0.425 nan 8.190 nan 0.000 0.439 113 E N 4.729 124.922 120.200 -0.012 0.000 2.480 113 E HA 0.102 4.452 4.350 -0.001 0.000 0.258 113 E C -0.326 176.373 176.600 0.164 0.000 0.984 113 E CA 0.334 56.775 56.400 0.067 0.000 0.930 113 E CB 0.544 30.304 29.700 0.100 0.000 0.936 113 E HN 0.576 nan 8.360 nan 0.000 0.466 114 K N 4.547 125.028 120.400 0.136 0.000 2.895 114 K HA 0.215 4.534 4.320 -0.001 0.000 0.191 114 K C -2.240 174.431 176.600 0.118 0.000 1.117 114 K CA -1.322 55.104 56.287 0.231 0.000 0.988 114 K CB 1.526 33.991 32.500 -0.058 0.000 1.181 114 K HN 0.130 nan 8.250 nan 0.000 0.598 115 P HA -0.082 nan 4.420 nan 0.000 0.225 115 P C -0.629 176.442 177.300 -0.383 0.000 1.156 115 P CA 0.901 63.734 63.100 -0.444 0.000 0.787 115 P CB 0.107 31.179 31.700 -1.046 0.000 0.802 116 Y N -1.155 119.263 120.300 0.196 0.000 2.570 116 Y HA 0.477 5.026 4.550 -0.001 0.000 0.345 116 Y C 0.613 176.714 175.900 0.335 0.000 1.014 116 Y CA -2.012 56.182 58.100 0.158 0.000 1.063 116 Y CB 0.718 39.156 38.460 -0.036 0.000 1.272 116 Y HN -0.285 nan 8.280 nan 0.000 0.477 117 E N 0.749 121.229 120.200 0.466 0.000 2.354 117 E HA 0.334 4.683 4.350 -0.001 0.000 0.269 117 E C -0.638 176.277 176.600 0.525 0.000 1.036 117 E CA -0.303 56.370 56.400 0.455 0.000 0.876 117 E CB 0.691 30.608 29.700 0.360 0.000 1.009 117 E HN 0.635 nan 8.360 nan 0.000 0.416 118 S N 2.732 118.734 115.700 0.504 0.000 2.558 118 S HA 0.049 4.518 4.470 -0.001 0.000 0.288 118 S C -0.964 173.932 174.600 0.493 0.000 1.318 118 S CA 0.123 58.565 58.200 0.402 0.000 1.056 118 S CB 0.124 63.369 63.200 0.076 0.000 0.853 118 S HN 0.470 nan 8.310 nan 0.000 0.505 119 Y N 1.232 121.713 120.300 0.301 0.000 2.441 119 Y HA 0.368 4.918 4.550 -0.001 0.000 0.334 119 Y C -0.825 175.194 175.900 0.198 0.000 1.061 119 Y CA -0.652 57.622 58.100 0.290 0.000 1.032 119 Y CB 1.593 40.200 38.460 0.244 0.000 1.266 119 Y HN 0.529 nan 8.280 nan 0.000 0.441 120 T N 5.750 119.986 114.554 -0.530 0.000 2.912 120 T HA 0.594 4.943 4.350 -0.001 0.000 0.326 120 T C 0.199 174.379 174.700 -0.867 0.000 1.080 120 T CA -0.167 61.644 62.100 -0.482 0.000 1.000 120 T CB 0.564 69.330 68.868 -0.170 0.000 1.008 120 T HN 0.915 nan 8.240 nan 0.000 0.473 121 G N 1.344 109.584 108.800 -0.933 0.000 2.857 121 G HA2 0.397 4.357 3.960 -0.001 0.000 0.217 121 G HA3 0.397 4.357 3.960 -0.001 0.000 0.217 121 G C 0.665 175.400 174.900 -0.275 0.000 1.357 121 G CA -0.221 44.491 45.100 -0.647 0.000 1.033 121 G HN 0.482 nan 8.290 nan 0.000 0.571 122 Q N -1.061 118.636 119.800 -0.172 0.000 2.226 122 Q HA 0.139 4.478 4.340 -0.001 0.000 0.199 122 Q C 1.483 177.370 176.000 -0.188 0.000 0.945 122 Q CA 1.713 57.466 55.803 -0.083 0.000 0.861 122 Q CB -0.091 28.643 28.738 -0.007 0.000 0.953 122 Q HN 0.598 nan 8.270 nan 0.000 0.490 123 N N -1.001 117.467 118.700 -0.386 0.000 2.197 123 N HA 0.310 5.049 4.740 -0.001 0.000 0.228 123 N C -1.332 173.575 175.510 -1.006 0.000 1.212 123 N CA -0.094 52.656 53.050 -0.500 0.000 0.883 123 N CB 2.418 40.851 38.487 -0.090 0.000 1.107 123 N HN 0.020 nan 8.380 nan 0.000 0.519 124 V N 0.154 119.251 119.914 -1.361 0.000 3.236 124 V HA 0.413 4.532 4.120 -0.001 0.000 0.287 124 V C -1.984 173.659 176.094 -0.751 0.000 1.491 124 V CA -0.712 61.005 62.300 -0.973 0.000 1.037 124 V CB 2.504 33.941 31.823 -0.644 0.000 1.160 124 V HN -0.037 nan 8.190 nan 0.000 0.453 125 K N 3.823 123.976 120.400 -0.412 0.000 2.542 125 K HA 0.666 4.986 4.320 -0.001 0.000 0.259 125 K C -2.452 174.111 176.600 -0.062 0.000 0.932 125 K CA -0.684 55.505 56.287 -0.163 0.000 0.820 125 K CB 2.287 34.843 32.500 0.094 0.000 1.345 125 K HN 0.741 nan 8.250 nan 0.000 0.432 126 L N 5.062 126.320 121.223 0.059 0.000 2.441 126 L HA 0.586 4.925 4.340 -0.001 0.000 0.270 126 L C -1.294 175.668 176.870 0.155 0.000 0.973 126 L CA -0.437 54.515 54.840 0.187 0.000 0.842 126 L CB 1.072 43.350 42.059 0.366 0.000 1.239 126 L HN 0.783 nan 8.230 nan 0.000 0.406 127 R N 2.612 123.149 120.500 0.062 0.000 2.771 127 R HA 0.590 4.929 4.340 -0.001 0.000 0.274 127 R C -1.963 174.257 176.300 -0.134 0.000 0.987 127 R CA -0.867 55.254 56.100 0.035 0.000 0.908 127 R CB 1.530 31.860 30.300 0.049 0.000 1.213 127 R HN 0.364 nan 8.270 nan 0.000 0.468 128 Y N 1.182 121.485 120.300 0.004 0.000 2.468 128 Y HA 0.655 5.205 4.550 -0.001 0.000 0.342 128 Y C -0.400 175.399 175.900 -0.168 0.000 1.021 128 Y CA -0.585 57.366 58.100 -0.249 0.000 1.079 128 Y CB 1.980 40.317 38.460 -0.205 0.000 1.226 128 Y HN 0.654 nan 8.280 nan 0.000 0.460 129 F N -0.763 118.936 119.950 -0.419 0.000 2.741 129 F HA 0.694 5.221 4.527 -0.000 0.000 0.311 129 F C -2.370 173.184 175.800 -0.411 0.000 1.149 129 F CA -1.564 56.253 58.000 -0.305 0.000 0.930 129 F CB 0.947 39.825 39.000 -0.205 0.000 1.312 129 F HN 0.205 nan 8.300 nan 0.000 0.450 130 L N 2.549 123.773 121.223 0.002 0.000 2.289 130 L HA 0.628 4.968 4.340 -0.001 0.000 0.285 130 L C -0.286 176.665 176.870 0.134 0.000 1.049 130 L CA -0.646 54.182 54.840 -0.021 0.000 0.804 130 L CB 1.755 43.855 42.059 0.070 0.000 1.195 130 L HN 0.767 nan 8.230 nan 0.000 0.428 131 R N 3.029 123.564 120.500 0.058 0.000 2.439 131 R HA 0.705 5.044 4.340 -0.001 0.000 0.310 131 R C -1.106 175.192 176.300 -0.002 0.000 0.955 131 R CA -0.432 55.728 56.100 0.100 0.000 0.853 131 R CB 1.590 32.004 30.300 0.190 0.000 1.171 131 R HN 0.697 nan 8.270 nan 0.000 0.449 132 A N 3.255 126.072 122.820 -0.005 0.000 2.276 132 A HA 0.514 4.834 4.320 -0.001 0.000 0.316 132 A C -0.760 176.805 177.584 -0.032 0.000 1.229 132 A CA -0.400 51.615 52.037 -0.038 0.000 0.851 132 A CB 1.413 20.402 19.000 -0.017 0.000 1.165 132 A HN 0.687 nan 8.150 nan 0.000 0.513 133 T N 3.334 117.855 114.554 -0.055 0.000 2.812 133 T HA 0.465 4.814 4.350 -0.001 0.000 0.282 133 T C -0.315 174.335 174.700 -0.083 0.000 0.990 133 T CA -0.037 62.033 62.100 -0.050 0.000 0.960 133 T CB 0.644 69.492 68.868 -0.034 0.000 0.948 133 T HN 0.466 nan 8.240 nan 0.000 0.438 134 I N 2.942 123.469 120.570 -0.072 0.000 2.291 134 I HA 0.223 4.392 4.170 -0.001 0.000 0.290 134 I C 0.616 176.713 176.117 -0.033 0.000 1.050 134 I CA -0.449 60.794 61.300 -0.096 0.000 1.245 134 I CB 0.877 38.827 38.000 -0.085 0.000 1.405 134 I HN 0.505 nan 8.210 nan 0.000 0.478 135 S N 7.217 122.906 115.700 -0.019 0.000 2.533 135 S HA 0.397 4.866 4.470 -0.001 0.000 0.282 135 S C 0.055 174.692 174.600 0.061 0.000 1.304 135 S CA -0.300 57.913 58.200 0.021 0.000 1.063 135 S CB 0.419 63.633 63.200 0.025 0.000 0.881 135 S HN 0.525 nan 8.310 nan 0.000 0.493 136 R N 0.999 121.527 120.500 0.046 0.000 2.774 136 R HA 0.344 4.683 4.340 -0.001 0.000 0.272 136 R C 1.021 177.340 176.300 0.031 0.000 1.000 136 R CA -1.102 55.029 56.100 0.052 0.000 0.906 136 R CB 1.261 31.590 30.300 0.049 0.000 1.227 136 R HN 0.607 nan 8.270 nan 0.000 0.468 137 R N 0.545 121.061 120.500 0.026 0.000 2.094 137 R HA -0.161 4.178 4.340 -0.001 0.000 0.239 137 R C 1.612 177.921 176.300 0.014 0.000 1.137 137 R CA 1.407 57.517 56.100 0.017 0.000 0.943 137 R CB -0.682 29.625 30.300 0.012 0.000 0.850 137 R HN 0.397 nan 8.270 nan 0.000 0.433 138 L N 0.776 122.008 121.223 0.015 0.000 1.972 138 L HA 0.007 4.347 4.340 -0.001 0.000 0.209 138 L C 0.526 177.402 176.870 0.011 0.000 1.125 138 L CA 0.750 55.597 54.840 0.011 0.000 0.784 138 L CB -0.523 41.542 42.059 0.011 0.000 0.902 138 L HN 0.331 nan 8.230 nan 0.000 0.444 139 N N 0.205 118.912 118.700 0.012 0.000 2.258 139 N HA 0.218 4.957 4.740 -0.001 0.000 0.299 139 N C -1.611 173.906 175.510 0.012 0.000 1.047 139 N CA -0.686 52.369 53.050 0.009 0.000 0.814 139 N CB 1.870 40.360 38.487 0.005 0.000 1.413 139 N HN 0.009 nan 8.380 nan 0.000 0.478 140 D N 0.842 121.248 120.400 0.009 0.000 2.472 140 D HA 0.031 4.671 4.640 -0.001 0.000 0.237 140 D C 0.087 176.388 176.300 0.003 0.000 1.141 140 D CA 0.153 54.157 54.000 0.007 0.000 0.875 140 D CB 1.168 41.969 40.800 0.002 0.000 1.192 140 D HN 0.157 nan 8.370 nan 0.000 0.450 141 V N 3.248 123.163 119.914 0.002 0.000 2.389 141 V HA 0.157 4.276 4.120 -0.001 0.000 0.264 141 V C 0.322 176.412 176.094 -0.007 0.000 1.049 141 V CA -0.381 61.918 62.300 -0.000 0.000 0.932 141 V CB 1.067 32.893 31.823 0.005 0.000 1.011 141 V HN 0.214 nan 8.190 nan 0.000 0.475 142 V N 5.299 125.209 119.914 -0.008 0.000 2.555 142 V HA 0.628 4.747 4.120 -0.001 0.000 0.302 142 V C -0.230 175.858 176.094 -0.010 0.000 1.038 142 V CA -0.892 61.401 62.300 -0.011 0.000 0.887 142 V CB 2.122 33.934 31.823 -0.017 0.000 0.991 142 V HN 0.825 nan 8.190 nan 0.000 0.434 143 K N 3.390 123.789 120.400 -0.002 0.000 2.578 143 K HA 0.524 4.843 4.320 -0.001 0.000 0.250 143 K C -0.904 175.708 176.600 0.019 0.000 0.955 143 K CA -0.227 56.066 56.287 0.010 0.000 0.825 143 K CB 1.499 34.017 32.500 0.030 0.000 1.151 143 K HN 0.747 nan 8.250 nan 0.000 0.432 144 E N 3.950 124.147 120.200 -0.005 0.000 2.176 144 E HA 0.316 4.666 4.350 -0.001 0.000 0.267 144 E C -1.014 175.611 176.600 0.042 0.000 0.893 144 E CA -0.693 55.704 56.400 -0.004 0.000 0.761 144 E CB 1.998 31.571 29.700 -0.212 0.000 1.133 144 E HN 0.510 nan 8.360 nan 0.000 0.409 145 M N 3.380 123.057 119.600 0.128 0.000 2.078 145 M HA 0.263 4.742 4.480 -0.001 0.000 0.320 145 M C -1.314 175.122 176.300 0.225 0.000 0.969 145 M CA -0.730 54.682 55.300 0.186 0.000 0.929 145 M CB 0.881 33.622 32.600 0.235 0.000 1.504 145 M HN 0.339 nan 8.290 nan 0.000 0.419 146 D N 4.760 125.284 120.400 0.206 0.000 2.399 146 D HA 0.388 5.027 4.640 -0.001 0.000 0.241 146 D C -0.438 176.010 176.300 0.247 0.000 1.133 146 D CA 0.423 54.520 54.000 0.162 0.000 0.890 146 D CB 0.697 41.468 40.800 -0.048 0.000 1.201 146 D HN 0.609 nan 8.370 nan 0.000 0.432 147 I N -1.516 119.166 120.570 0.188 0.000 2.785 147 I HA 0.575 4.745 4.170 -0.001 0.000 0.302 147 I C -0.890 175.307 176.117 0.133 0.000 1.069 147 I CA -1.035 60.427 61.300 0.270 0.000 1.045 147 I CB 1.809 40.001 38.000 0.320 0.000 1.236 147 I HN 0.004 nan 8.210 nan 0.000 0.429 148 V N 5.030 125.023 119.914 0.132 0.000 2.532 148 V HA 0.614 4.734 4.120 -0.001 0.000 0.295 148 V C -0.162 175.936 176.094 0.008 0.000 1.041 148 V CA -0.633 61.664 62.300 -0.005 0.000 0.926 148 V CB 1.811 33.588 31.823 -0.076 0.000 0.992 148 V HN 0.638 nan 8.190 nan 0.000 0.457 149 V N 4.212 124.145 119.914 0.032 0.000 2.604 149 V HA 0.520 4.640 4.120 -0.001 0.000 0.305 149 V C -0.590 175.660 176.094 0.260 0.000 1.043 149 V CA -0.643 61.667 62.300 0.017 0.000 0.888 149 V CB 1.818 33.530 31.823 -0.186 0.000 0.995 149 V HN 0.910 nan 8.190 nan 0.000 0.429 150 H N 1.223 120.388 119.070 0.157 0.000 2.679 150 H HA 0.584 5.139 4.556 -0.001 0.000 0.367 150 H C -0.769 174.780 175.328 0.369 0.000 1.162 150 H CA -0.798 55.416 56.048 0.278 0.000 1.181 150 H CB 2.242 32.194 29.762 0.318 0.000 1.693 150 H HN 0.582 nan 8.280 nan 0.000 0.538 151 T N 3.757 118.556 114.554 0.409 0.000 2.791 151 T HA 0.298 4.648 4.350 -0.001 0.000 0.288 151 T C 0.088 174.933 174.700 0.243 0.000 0.999 151 T CA -0.751 61.529 62.100 0.299 0.000 0.952 151 T CB 0.520 69.531 68.868 0.237 0.000 0.938 151 T HN 0.199 nan 8.240 nan 0.000 0.444 152 L N 2.407 123.731 121.223 0.168 0.000 2.375 152 L HA 0.610 4.950 4.340 -0.001 0.000 0.271 152 L C 0.554 177.515 176.870 0.152 0.000 1.107 152 L CA -0.485 54.437 54.840 0.137 0.000 0.806 152 L CB 1.219 43.276 42.059 -0.003 0.000 1.146 152 L HN 0.611 nan 8.230 nan 0.000 0.447 153 S N -0.195 115.647 115.700 0.238 0.000 2.745 153 S HA 0.728 5.198 4.470 -0.001 0.000 0.306 153 S C -0.447 174.207 174.600 0.090 0.000 1.137 153 S CA -0.633 57.670 58.200 0.172 0.000 0.900 153 S CB 2.268 65.576 63.200 0.180 0.000 1.176 153 S HN 0.723 nan 8.310 nan 0.000 0.520 154 T N 0.039 114.582 114.554 -0.019 0.000 3.032 154 T HA 0.701 5.050 4.350 -0.001 0.000 0.312 154 T C -1.721 172.949 174.700 -0.051 0.000 1.078 154 T CA -0.405 61.634 62.100 -0.101 0.000 1.028 154 T CB 0.485 69.340 68.868 -0.022 0.000 1.091 154 T HN 0.542 nan 8.240 nan 0.000 0.457 155 Y N 1.234 121.142 120.300 -0.654 0.000 2.634 155 Y HA 0.593 5.143 4.550 -0.001 0.000 0.340 155 Y C -1.343 174.434 175.900 -0.204 0.000 1.058 155 Y CA -2.388 55.422 58.100 -0.483 0.000 1.081 155 Y CB 0.687 38.729 38.460 -0.696 0.000 1.295 155 Y HN 0.635 nan 8.280 nan 0.000 0.487 161 S N 1.263 116.891 115.700 -0.120 0.000 2.509 161 S HA 0.780 5.249 4.470 -0.001 0.000 0.297 161 S C -0.456 173.986 174.600 -0.264 0.000 1.118 161 S CA -0.781 57.311 58.200 -0.180 0.000 1.074 161 S CB 0.592 63.709 63.200 -0.138 0.000 1.038 161 S HN 0.771 nan 8.310 nan 0.000 0.498 162 I N 2.294 122.579 120.570 -0.474 0.000 2.441 162 I HA 0.533 4.702 4.170 -0.001 0.000 0.295 162 I C 0.074 175.796 176.117 -0.658 0.000 0.994 162 I CA -0.695 60.245 61.300 -0.600 0.000 1.144 162 I CB 1.484 38.949 38.000 -0.892 0.000 1.314 162 I HN 0.749 nan 8.210 nan 0.000 0.445 163 K N 6.753 126.940 120.400 -0.355 0.000 2.316 163 K HA 0.751 5.071 4.320 -0.001 0.000 0.251 163 K C -0.764 175.802 176.600 -0.057 0.000 0.934 163 K CA -0.736 55.430 56.287 -0.202 0.000 0.802 163 K CB 3.169 35.603 32.500 -0.111 0.000 1.171 163 K HN 0.693 nan 8.250 nan 0.000 0.426 164 M N 0.549 120.180 119.600 0.052 0.000 2.550 164 M HA 0.505 4.985 4.480 -0.001 0.000 0.292 164 M C -1.390 174.988 176.300 0.129 0.000 1.221 164 M CA -0.591 54.788 55.300 0.133 0.000 0.873 164 M CB 2.599 35.337 32.600 0.229 0.000 1.727 164 M HN 0.623 nan 8.290 nan 0.000 0.459 165 E N 1.460 121.724 120.200 0.107 0.000 2.367 165 E HA 0.814 5.163 4.350 -0.001 0.000 0.273 165 E C -1.947 174.706 176.600 0.089 0.000 0.903 165 E CA -1.044 55.390 56.400 0.057 0.000 0.764 165 E CB 3.133 32.863 29.700 0.050 0.000 1.252 165 E HN 0.583 nan 8.360 nan 0.000 0.446 166 V N 0.137 120.081 119.914 0.050 0.000 3.160 166 V HA 0.792 4.911 4.120 -0.001 0.000 0.310 166 V C -0.368 175.765 176.094 0.064 0.000 1.181 166 V CA 0.634 62.989 62.300 0.092 0.000 1.047 166 V CB 1.733 33.611 31.823 0.092 0.000 1.068 166 V HN 1.206 nan 8.190 nan 0.000 0.441 167 G N 2.436 111.296 108.800 0.101 0.000 2.690 167 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.686 167 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.686 167 G C -0.417 174.561 174.900 0.130 0.000 1.277 167 G CA -0.369 44.717 45.100 -0.023 0.000 0.799 167 G HN 1.015 nan 8.290 nan 0.000 0.613 168 I N 0.066 120.732 120.570 0.159 0.000 3.262 168 I HA 0.032 4.202 4.170 -0.001 0.000 0.187 168 I C 1.537 177.707 176.117 0.087 0.000 1.406 168 I CA 0.976 62.366 61.300 0.149 0.000 0.848 168 I CB -0.027 38.059 38.000 0.143 0.000 1.702 168 I HN 0.936 nan 8.210 nan 0.000 1.001 169 E N 0.678 120.913 120.200 0.058 0.000 4.337 169 E HA -0.012 4.338 4.350 -0.001 0.000 0.516 169 E C -0.513 176.099 176.600 0.020 0.000 0.822 169 E CA -0.465 55.947 56.400 0.020 0.000 3.237 169 E CB 0.176 29.881 29.700 0.009 0.000 2.124 169 E HN 0.466 nan 8.360 nan 0.000 0.580 170 D N -0.277 120.126 120.400 0.006 0.000 2.659 170 D HA -0.037 4.603 4.640 -0.001 0.000 0.264 170 D C 0.072 176.387 176.300 0.026 0.000 1.329 170 D CA 1.065 55.072 54.000 0.012 0.000 0.963 170 D CB -0.323 40.481 40.800 0.007 0.000 1.136 170 D HN 0.655 nan 8.370 nan 0.000 0.554 171 C N 0.510 119.830 119.300 0.034 0.000 6.226 171 C HA 0.045 4.504 4.460 -0.001 0.000 0.208 171 C C -0.865 174.142 174.990 0.028 0.000 1.095 171 C CA -0.772 58.267 59.018 0.034 0.000 0.970 171 C CB -0.909 26.853 27.740 0.036 0.000 2.272 171 C HN 0.512 nan 8.230 nan 0.000 0.700 172 L N 2.224 123.467 121.223 0.034 0.000 2.737 172 L HA 0.580 4.920 4.340 -0.001 0.000 0.261 172 L C -1.294 175.629 176.870 0.088 0.000 0.949 172 L CA -0.049 54.797 54.840 0.009 0.000 0.952 172 L CB 1.073 43.055 42.059 -0.128 0.000 1.337 172 L HN 0.554 nan 8.230 nan 0.000 0.430 173 H N 6.496 125.561 119.070 -0.009 0.000 3.078 173 H HA 0.508 5.063 4.556 -0.001 0.000 0.319 173 H C -1.404 173.930 175.328 0.010 0.000 0.995 173 H CA -0.610 55.438 56.048 0.001 0.000 1.417 173 H CB 1.333 31.103 29.762 0.015 0.000 1.598 173 H HN 0.387 nan 8.280 nan 0.000 0.515 174 I N 3.646 124.038 120.570 -0.297 0.000 2.404 174 I HA 0.253 4.422 4.170 -0.001 0.000 0.293 174 I C 0.112 176.035 176.117 -0.323 0.000 0.992 174 I CA -0.524 60.597 61.300 -0.299 0.000 1.149 174 I CB 1.702 39.566 38.000 -0.226 0.000 1.315 174 I HN 0.652 nan 8.210 nan 0.000 0.446 175 E N 5.026 125.094 120.200 -0.220 0.000 2.199 175 E HA 0.415 4.765 4.350 -0.001 0.000 0.265 175 E C -1.819 174.875 176.600 0.157 0.000 0.882 175 E CA -0.516 55.848 56.400 -0.059 0.000 0.759 175 E CB 1.797 31.455 29.700 -0.071 0.000 1.148 175 E HN 0.340 nan 8.360 nan 0.000 0.412 176 F N 3.689 123.644 119.950 0.008 0.000 2.444 176 F HA 0.458 4.984 4.527 -0.001 0.000 0.342 176 F C -0.898 174.989 175.800 0.145 0.000 1.121 176 F CA -1.099 56.932 58.000 0.052 0.000 0.997 176 F CB 1.390 40.409 39.000 0.032 0.000 1.130 176 F HN 0.477 nan 8.300 nan 0.000 0.454 177 E N 6.438 126.529 120.200 -0.181 0.000 2.234 177 E HA 0.476 4.825 4.350 -0.001 0.000 0.266 177 E C -1.886 174.478 176.600 -0.392 0.000 0.877 177 E CA -0.620 55.615 56.400 -0.274 0.000 0.758 177 E CB 1.884 31.619 29.700 0.058 0.000 1.170 177 E HN 0.638 nan 8.360 nan 0.000 0.415 178 Y N 1.360 121.385 120.300 -0.459 0.000 2.644 178 Y HA 0.374 4.923 4.550 -0.001 0.000 0.338 178 Y C 0.611 176.444 175.900 -0.111 0.000 1.119 178 Y CA -0.922 57.000 58.100 -0.296 0.000 1.060 178 Y CB 0.532 38.769 38.460 -0.371 0.000 1.294 178 Y HN 0.501 nan 8.280 nan 0.000 0.472 179 N N 0.554 119.334 118.700 0.135 0.000 2.354 179 N HA 0.059 4.798 4.740 -0.001 0.000 0.179 179 N C -0.524 174.965 175.510 -0.034 0.000 1.021 179 N CA 0.394 53.465 53.050 0.036 0.000 0.887 179 N CB 0.370 38.907 38.487 0.083 0.000 0.974 179 N HN 0.551 nan 8.380 nan 0.000 0.437 180 K N -0.095 120.303 120.400 -0.003 0.000 2.512 180 K HA 0.202 4.522 4.320 -0.001 0.000 0.263 180 K C -0.055 176.473 176.600 -0.119 0.000 0.966 180 K CA -0.610 55.529 56.287 -0.248 0.000 0.851 180 K CB 2.101 34.190 32.500 -0.686 0.000 1.395 180 K HN 0.019 nan 8.250 nan 0.000 0.440 181 S N 0.351 115.991 115.700 -0.100 0.000 2.524 181 S HA 0.155 4.624 4.470 -0.001 0.000 0.216 181 S C 0.165 174.773 174.600 0.012 0.000 0.987 181 S CA 0.110 58.337 58.200 0.045 0.000 0.909 181 S CB 0.034 63.253 63.200 0.032 0.000 0.781 181 S HN 0.412 nan 8.310 nan 0.000 0.521 182 K N 0.319 120.632 120.400 -0.145 0.000 2.378 182 K HA 0.623 4.942 4.320 -0.001 0.000 0.252 182 K C -1.926 174.525 176.600 -0.249 0.000 0.931 182 K CA -0.533 55.748 56.287 -0.009 0.000 0.794 182 K CB 1.855 34.453 32.500 0.162 0.000 1.181 182 K HN 0.210 nan 8.250 nan 0.000 0.425 183 Y N 0.670 121.028 120.300 0.096 0.000 2.504 183 Y HA 0.219 4.769 4.550 -0.001 0.000 0.344 183 Y C 0.080 175.564 175.900 -0.693 0.000 1.023 183 Y CA -1.109 56.864 58.100 -0.211 0.000 1.020 183 Y CB 1.517 39.828 38.460 -0.249 0.000 1.282 183 Y HN 0.710 nan 8.280 nan 0.000 0.454 184 H N 0.087 118.633 119.070 -0.874 0.000 2.505 184 H HA 0.409 4.964 4.556 -0.001 0.000 0.358 184 H C 0.320 175.315 175.328 -0.556 0.000 1.304 184 H CA -0.952 54.329 56.048 -1.279 0.000 1.393 184 H CB 0.686 29.413 29.762 -1.725 0.000 1.591 184 H HN 0.661 nan 8.280 nan 0.000 0.595 185 L N -0.618 120.481 121.223 -0.207 0.000 2.551 185 L HA 0.082 4.422 4.340 -0.001 0.000 0.228 185 L C 1.254 178.099 176.870 -0.040 0.000 1.153 185 L CA 1.001 55.759 54.840 -0.137 0.000 0.851 185 L CB -0.292 41.706 42.059 -0.102 0.000 0.959 185 L HN 0.634 nan 8.230 nan 0.000 0.451 186 K N -1.117 119.349 120.400 0.110 0.000 2.413 186 K HA 0.114 4.434 4.320 -0.001 0.000 0.204 186 K C 0.114 176.723 176.600 0.014 0.000 1.041 186 K CA -0.312 56.038 56.287 0.104 0.000 1.082 186 K CB 0.559 33.159 32.500 0.166 0.000 0.871 186 K HN 0.060 nan 8.250 nan 0.000 0.535 187 D N 0.649 120.831 120.400 -0.363 0.000 2.384 187 D HA 0.111 4.751 4.640 -0.001 0.000 0.244 187 D C -0.627 175.550 176.300 -0.205 0.000 1.251 187 D CA -0.000 53.733 54.000 -0.444 0.000 0.961 187 D CB 1.193 41.592 40.800 -0.668 0.000 1.116 187 D HN -0.279 nan 8.370 nan 0.000 0.484 188 V N 2.142 121.954 119.914 -0.170 0.000 2.487 188 V HA 0.325 4.444 4.120 -0.001 0.000 0.298 188 V C 0.154 176.060 176.094 -0.314 0.000 1.028 188 V CA -0.714 61.406 62.300 -0.299 0.000 0.860 188 V CB 1.551 33.195 31.823 -0.298 0.000 0.991 188 V HN 0.347 nan 8.190 nan 0.000 0.427 189 I N 5.117 125.383 120.570 -0.505 0.000 2.322 189 I HA 0.268 4.437 4.170 -0.001 0.000 0.292 189 I C -0.373 175.611 176.117 -0.221 0.000 1.060 189 I CA -0.258 60.752 61.300 -0.484 0.000 1.309 189 I CB 1.214 38.800 38.000 -0.689 0.000 1.415 189 I HN 0.301 nan 8.210 nan 0.000 0.492 190 V N 6.566 126.461 119.914 -0.032 0.000 2.328 190 V HA 0.747 4.866 4.120 -0.001 0.000 0.278 190 V C 0.575 176.710 176.094 0.067 0.000 1.021 190 V CA -0.213 62.079 62.300 -0.013 0.000 0.838 190 V CB 0.850 32.680 31.823 0.012 0.000 0.999 190 V HN 0.945 nan 8.190 nan 0.000 0.447 191 G N 4.057 112.903 108.800 0.077 0.000 2.870 191 G HA2 0.744 4.703 3.960 -0.001 0.000 0.299 191 G HA3 0.744 4.703 3.960 -0.001 0.000 0.299 191 G C -1.529 173.446 174.900 0.126 0.000 1.324 191 G CA -0.691 44.489 45.100 0.134 0.000 0.808 191 G HN 0.504 nan 8.290 nan 0.000 0.535 192 K N -0.298 120.200 120.400 0.163 0.000 2.543 192 K HA 0.433 4.752 4.320 -0.001 0.000 0.255 192 K C -1.380 175.187 176.600 -0.055 0.000 0.934 192 K CA -0.756 55.491 56.287 -0.065 0.000 0.810 192 K CB 2.180 34.489 32.500 -0.319 0.000 1.315 192 K HN 0.251 nan 8.250 nan 0.000 0.433 193 I N 4.401 124.834 120.570 -0.228 0.000 2.304 193 I HA 0.192 4.361 4.170 -0.001 0.000 0.291 193 I C -0.722 175.086 176.117 -0.515 0.000 1.018 193 I CA -0.399 60.714 61.300 -0.313 0.000 1.260 193 I CB 0.295 38.048 38.000 -0.411 0.000 1.390 193 I HN 0.514 nan 8.210 nan 0.000 0.475 194 Y N 6.017 126.195 120.300 -0.204 0.000 2.404 194 Y HA 0.313 4.862 4.550 -0.001 0.000 0.344 194 Y C 0.059 175.802 175.900 -0.261 0.000 0.970 194 Y CA -0.554 57.461 58.100 -0.142 0.000 1.180 194 Y CB 0.540 38.964 38.460 -0.061 0.000 1.138 194 Y HN 0.301 nan 8.280 nan 0.000 0.510 195 F N 4.550 124.556 119.950 0.094 0.000 2.566 195 F HA 0.181 4.707 4.527 -0.001 0.000 0.349 195 F C 0.757 176.601 175.800 0.073 0.000 1.245 195 F CA -0.066 57.964 58.000 0.049 0.000 1.169 195 F CB 0.085 39.097 39.000 0.021 0.000 1.470 195 F HN 0.527 nan 8.300 nan 0.000 0.634 196 L N 0.746 122.072 121.223 0.172 0.000 2.509 196 L HA 0.152 4.491 4.340 -0.001 0.000 0.222 196 L C 0.680 177.654 176.870 0.173 0.000 1.123 196 L CA 0.401 55.344 54.840 0.172 0.000 0.856 196 L CB 0.041 42.207 42.059 0.178 0.000 0.985 196 L HN 0.471 nan 8.230 nan 0.000 0.456 197 S N -0.376 115.426 115.700 0.170 0.000 2.590 197 S HA 0.426 4.895 4.470 -0.001 0.000 0.286 197 S C -0.919 173.750 174.600 0.116 0.000 1.147 197 S CA -0.414 57.867 58.200 0.136 0.000 0.963 197 S CB 1.462 64.750 63.200 0.146 0.000 1.124 197 S HN -0.195 nan 8.310 nan 0.000 0.458 198 V N 5.618 125.584 119.914 0.086 0.000 2.554 198 V HA 0.377 4.496 4.120 -0.001 0.000 0.258 198 V C 0.521 176.636 176.094 0.036 0.000 0.919 198 V CA -0.521 61.818 62.300 0.064 0.000 0.910 198 V CB 1.125 32.991 31.823 0.071 0.000 1.100 198 V HN 0.799 nan 8.190 nan 0.000 0.491 199 E N 1.461 121.680 120.200 0.032 0.000 2.371 199 E HA 0.216 4.566 4.350 -0.001 0.000 0.194 199 E C 0.498 177.111 176.600 0.022 0.000 1.012 199 E CA 0.685 57.100 56.400 0.025 0.000 0.860 199 E CB 0.825 30.541 29.700 0.027 0.000 0.811 199 E HN 0.629 nan 8.360 nan 0.000 0.502 200 I N 1.797 122.380 120.570 0.020 0.000 2.412 200 I HA 0.139 4.308 4.170 -0.001 0.000 0.296 200 I C 0.526 176.654 176.117 0.019 0.000 0.987 200 I CA -0.931 60.383 61.300 0.023 0.000 1.180 200 I CB 1.295 39.313 38.000 0.029 0.000 1.340 200 I HN -0.407 nan 8.210 nan 0.000 0.455 201 K N 6.017 126.430 120.400 0.022 0.000 2.448 201 K HA 0.279 4.598 4.320 -0.001 0.000 0.278 201 K C -0.388 176.230 176.600 0.030 0.000 1.009 201 K CA 0.196 56.494 56.287 0.018 0.000 0.995 201 K CB 0.661 33.172 32.500 0.018 0.000 0.917 201 K HN 0.509 nan 8.250 nan 0.000 0.481 202 I N 3.662 124.247 120.570 0.025 0.000 2.304 202 I HA 0.067 4.236 4.170 -0.001 0.000 0.291 202 I C 1.585 177.739 176.117 0.062 0.000 1.018 202 I CA -0.118 61.211 61.300 0.049 0.000 1.260 202 I CB 1.111 39.147 38.000 0.060 0.000 1.390 202 I HN 0.545 nan 8.210 nan 0.000 0.475 203 K N 4.944 125.401 120.400 0.095 0.000 2.243 203 K HA -0.020 4.299 4.320 -0.001 0.000 0.201 203 K C -0.030 176.680 176.600 0.183 0.000 1.051 203 K CA 0.906 57.260 56.287 0.112 0.000 0.970 203 K CB 0.367 32.932 32.500 0.107 0.000 0.755 203 K HN 0.724 nan 8.250 nan 0.000 0.465 204 H N -1.076 118.035 119.070 0.068 0.000 3.114 204 H HA 0.313 4.869 4.556 -0.001 0.000 0.325 204 H C -1.944 173.440 175.328 0.094 0.000 1.206 204 H CA -0.710 55.382 56.048 0.073 0.000 1.316 204 H CB 1.037 30.840 29.762 0.069 0.000 1.981 204 H HN 0.028 nan 8.280 nan 0.000 0.527 205 M N 4.042 123.249 119.600 -0.655 0.000 2.365 205 M HA 0.407 4.886 4.480 -0.001 0.000 0.287 205 M C -2.055 173.986 176.300 -0.432 0.000 1.154 205 M CA -0.254 54.824 55.300 -0.369 0.000 0.941 205 M CB 2.273 34.824 32.600 -0.081 0.000 1.704 205 M HN 0.819 nan 8.290 nan 0.000 0.479 206 E N 4.296 124.373 120.200 -0.205 0.000 2.413 206 E HA 0.572 4.921 4.350 -0.001 0.000 0.277 206 E C -1.677 174.871 176.600 -0.088 0.000 0.958 206 E CA -0.988 55.358 56.400 -0.090 0.000 0.779 206 E CB 2.187 31.888 29.700 0.003 0.000 1.278 206 E HN 0.717 nan 8.360 nan 0.000 0.456 207 I N 1.969 122.475 120.570 -0.106 0.000 2.321 207 I HA 0.312 4.482 4.170 -0.001 0.000 0.291 207 I C -0.743 175.315 176.117 -0.099 0.000 0.998 207 I CA -0.821 60.357 61.300 -0.203 0.000 1.227 207 I CB 1.161 38.892 38.000 -0.449 0.000 1.368 207 I HN 0.430 nan 8.210 nan 0.000 0.466 208 D N 6.952 127.299 120.400 -0.088 0.000 2.228 208 D HA 0.531 5.170 4.640 -0.001 0.000 0.247 208 D C -0.249 176.005 176.300 -0.077 0.000 0.995 208 D CA -0.250 53.708 54.000 -0.070 0.000 0.903 208 D CB 2.765 43.529 40.800 -0.060 0.000 1.205 208 D HN 0.277 nan 8.370 nan 0.000 0.459 209 I N 2.081 122.593 120.570 -0.097 0.000 2.339 209 I HA 0.338 4.507 4.170 -0.001 0.000 0.290 209 I C -0.114 175.999 176.117 -0.008 0.000 0.994 209 I CA -0.519 60.742 61.300 -0.066 0.000 1.191 209 I CB 0.995 38.905 38.000 -0.149 0.000 1.343 209 I HN 0.072 nan 8.210 nan 0.000 0.458 210 I N 6.363 126.980 120.570 0.078 0.000 2.474 210 I HA 0.327 4.496 4.170 -0.001 0.000 0.294 210 I C -0.107 176.086 176.117 0.126 0.000 1.005 210 I CA -0.780 60.568 61.300 0.079 0.000 1.113 210 I CB 1.992 40.021 38.000 0.047 0.000 1.289 210 I HN 0.467 nan 8.210 nan 0.000 0.436 211 K N 6.508 126.928 120.400 0.033 0.000 2.253 211 K HA 0.437 4.756 4.320 -0.001 0.000 0.277 211 K C -0.645 175.901 176.600 -0.090 0.000 1.053 211 K CA -0.561 55.617 56.287 -0.182 0.000 0.892 211 K CB 0.716 33.121 32.500 -0.158 0.000 1.102 211 K HN 0.536 nan 8.250 nan 0.000 0.469 212 R N 3.317 123.781 120.500 -0.060 0.000 2.265 212 R HA 0.108 4.447 4.340 -0.001 0.000 0.328 212 R C -0.709 175.594 176.300 0.005 0.000 0.969 212 R CA -0.466 55.651 56.100 0.030 0.000 0.832 212 R CB 1.383 31.754 30.300 0.119 0.000 1.139 212 R HN 0.609 nan 8.270 nan 0.000 0.457 213 E N 2.586 122.805 120.200 0.030 0.000 2.146 213 E HA 0.161 4.510 4.350 -0.001 0.000 0.282 213 E C -1.014 175.620 176.600 0.056 0.000 0.989 213 E CA -0.348 56.081 56.400 0.048 0.000 0.799 213 E CB 1.222 30.973 29.700 0.085 0.000 1.088 213 E HN 0.329 nan 8.360 nan 0.000 0.397 214 T N 3.937 118.520 114.554 0.049 0.000 2.809 214 T HA 0.286 4.635 4.350 -0.001 0.000 0.296 214 T C -0.753 173.949 174.700 0.002 0.000 1.015 214 T CA -0.475 61.601 62.100 -0.039 0.000 0.954 214 T CB 1.355 70.222 68.868 -0.002 0.000 0.950 214 T HN 0.307 nan 8.240 nan 0.000 0.450 215 T N 2.397 116.934 114.554 -0.030 0.000 2.779 215 T HA 0.613 4.962 4.350 -0.001 0.000 0.280 215 T C 0.510 175.250 174.700 0.066 0.000 0.987 215 T CA -0.764 61.384 62.100 0.080 0.000 0.966 215 T CB 1.420 70.342 68.868 0.090 0.000 0.933 215 T HN 0.628 nan 8.240 nan 0.000 0.442 216 G N 2.023 110.875 108.800 0.086 0.000 3.678 216 G HA2 0.458 4.417 3.960 -0.001 0.000 0.344 216 G HA3 0.458 4.417 3.960 -0.001 0.000 0.344 216 G C -0.211 174.748 174.900 0.098 0.000 1.450 216 G CA -0.534 44.592 45.100 0.043 0.000 1.078 216 G HN 0.619 nan 8.290 nan 0.000 0.474 217 T N 1.739 116.389 114.554 0.160 0.000 2.762 217 T HA 0.585 4.934 4.350 -0.001 0.000 0.303 217 T C 1.147 175.940 174.700 0.156 0.000 0.977 217 T CA 0.800 63.023 62.100 0.205 0.000 0.961 217 T CB 0.876 69.926 68.868 0.304 0.000 0.944 217 T HN 1.414 nan 8.240 nan 0.000 0.481 218 G N 6.044 114.917 108.800 0.121 0.000 2.528 218 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.262 218 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.262 218 G C -1.811 173.107 174.900 0.030 0.000 1.200 218 G CA -0.307 44.839 45.100 0.078 0.000 0.951 218 G HN 0.577 nan 8.290 nan 0.000 0.566 219 P HA 0.150 nan 4.420 nan 0.000 0.233 219 P C 0.430 177.690 177.300 -0.068 0.000 1.167 219 P CA 1.062 64.150 63.100 -0.021 0.000 0.770 219 P CB -0.064 31.627 31.700 -0.015 0.000 0.837 220 N N -0.945 117.689 118.700 -0.110 0.000 2.430 220 N HA 0.438 5.177 4.740 -0.001 0.000 0.298 220 N C -1.205 174.084 175.510 -0.369 0.000 1.130 220 N CA -0.792 52.088 53.050 -0.284 0.000 0.894 220 N CB 1.700 39.927 38.487 -0.432 0.000 1.209 220 N HN -0.343 nan 8.380 nan 0.000 0.503 221 V N 1.640 121.263 119.914 -0.484 0.000 2.588 221 V HA 0.413 4.532 4.120 -0.001 0.000 0.304 221 V C -1.148 174.525 176.094 -0.703 0.000 1.042 221 V CA -0.698 61.334 62.300 -0.446 0.000 0.877 221 V CB 0.680 32.369 31.823 -0.223 0.000 0.996 221 V HN 0.575 nan 8.190 nan 0.000 0.425 222 Y N 2.626 122.726 120.300 -0.332 0.000 2.496 222 Y HA 0.696 5.245 4.550 -0.000 0.000 0.331 222 Y C 0.373 176.010 175.900 -0.439 0.000 1.140 222 Y CA -0.729 57.211 58.100 -0.267 0.000 1.166 222 Y CB 1.545 39.882 38.460 -0.206 0.000 1.249 222 Y HN 0.551 nan 8.280 nan 0.000 0.479 223 H N 1.069 120.219 119.070 0.133 0.000 2.966 223 H HA 0.290 4.846 4.556 -0.001 0.000 0.347 223 H C -1.542 173.829 175.328 0.073 0.000 1.048 223 H CA -0.798 55.292 56.048 0.070 0.000 1.295 223 H CB 2.444 32.215 29.762 0.016 0.000 1.744 223 H HN 0.614 nan 8.280 nan 0.000 0.513 224 E N 3.078 123.369 120.200 0.153 0.000 2.244 224 E HA 0.230 4.579 4.350 -0.001 0.000 0.260 224 E C -1.147 175.494 176.600 0.068 0.000 0.884 224 E CA -0.711 55.751 56.400 0.102 0.000 0.777 224 E CB 0.858 30.608 29.700 0.083 0.000 1.197 224 E HN 0.449 nan 8.360 nan 0.000 0.416 225 N N 3.574 122.301 118.700 0.045 0.000 2.456 225 N HA 0.312 5.052 4.740 -0.001 0.000 0.288 225 N C -1.281 174.237 175.510 0.013 0.000 1.059 225 N CA -0.513 52.545 53.050 0.014 0.000 0.946 225 N CB 1.539 40.015 38.487 -0.017 0.000 1.150 225 N HN 0.486 nan 8.380 nan 0.000 0.479 226 D N 0.318 120.724 120.400 0.011 0.000 2.620 226 D HA 0.217 4.856 4.640 -0.001 0.000 0.252 226 D C -1.039 175.267 176.300 0.010 0.000 1.207 226 D CA -0.302 53.709 54.000 0.017 0.000 0.884 226 D CB 1.135 41.956 40.800 0.034 0.000 1.262 226 D HN 0.169 nan 8.370 nan 0.000 0.552 227 T N 5.558 120.111 114.554 -0.002 0.000 2.727 227 T HA 0.153 4.502 4.350 -0.001 0.000 0.295 227 T C 1.656 176.339 174.700 -0.027 0.000 0.915 227 T CA -0.479 61.609 62.100 -0.020 0.000 1.066 227 T CB 0.482 69.333 68.868 -0.028 0.000 0.891 227 T HN 0.332 nan 8.240 nan 0.000 0.516 228 I N 1.783 122.320 120.570 -0.055 0.000 2.339 228 I HA 0.205 4.375 4.170 -0.001 0.000 0.245 228 I C 1.377 177.309 176.117 -0.310 0.000 1.096 228 I CA 0.605 61.835 61.300 -0.116 0.000 1.408 228 I CB -0.867 37.067 38.000 -0.111 0.000 1.092 228 I HN 0.536 nan 8.210 nan 0.000 0.423 229 A N 1.206 123.794 122.820 -0.387 0.000 2.393 229 A HA 0.590 4.909 4.320 -0.001 0.000 0.306 229 A C -0.285 177.208 177.584 -0.151 0.000 1.050 229 A CA -0.540 51.229 52.037 -0.447 0.000 0.724 229 A CB 1.628 20.109 19.000 -0.865 0.000 1.248 229 A HN 0.166 nan 8.150 nan 0.000 0.424 230 K N 2.231 122.612 120.400 -0.033 0.000 2.559 230 K HA 0.446 4.766 4.320 -0.001 0.000 0.249 230 K C -2.029 174.623 176.600 0.086 0.000 0.958 230 K CA -0.353 55.947 56.287 0.023 0.000 0.901 230 K CB 0.958 33.473 32.500 0.025 0.000 1.124 230 K HN 0.747 nan 8.250 nan 0.000 0.437 231 Y N 4.155 124.426 120.300 -0.048 0.000 2.369 231 Y HA 0.256 4.805 4.550 -0.001 0.000 0.337 231 Y C -0.644 175.220 175.900 -0.060 0.000 0.961 231 Y CA -0.589 57.487 58.100 -0.040 0.000 1.186 231 Y CB 0.958 39.378 38.460 -0.067 0.000 1.139 231 Y HN 0.546 nan 8.280 nan 0.000 0.494 232 E N 5.844 125.993 120.200 -0.085 0.000 2.313 232 E HA 0.261 4.610 4.350 -0.001 0.000 0.272 232 E C -1.174 175.409 176.600 -0.028 0.000 1.038 232 E CA -0.777 55.599 56.400 -0.039 0.000 0.863 232 E CB 1.920 31.606 29.700 -0.024 0.000 1.060 232 E HN 0.523 nan 8.360 nan 0.000 0.402 233 I N 2.734 123.303 120.570 -0.002 0.000 2.339 233 I HA 0.141 4.311 4.170 -0.001 0.000 0.290 233 I C 0.073 176.193 176.117 0.006 0.000 0.994 233 I CA -0.358 60.974 61.300 0.054 0.000 1.191 233 I CB 0.987 39.042 38.000 0.093 0.000 1.343 233 I HN 0.459 nan 8.210 nan 0.000 0.458 234 M N 3.687 123.297 119.600 0.015 0.000 2.055 234 M HA 0.244 4.723 4.480 -0.001 0.000 0.279 234 M C -0.307 175.990 176.300 -0.005 0.000 1.236 234 M CA -0.030 55.270 55.300 -0.000 0.000 1.074 234 M CB 0.101 32.696 32.600 -0.008 0.000 1.394 234 M HN 0.538 nan 8.290 nan 0.000 0.492 235 D N 0.732 121.130 120.400 -0.004 0.000 2.964 235 D HA -0.117 4.523 4.640 -0.001 0.000 0.062 235 D C 0.272 176.550 176.300 -0.036 0.000 0.866 235 D CA 1.612 55.604 54.000 -0.013 0.000 0.311 235 D CB -0.270 40.521 40.800 -0.016 0.000 0.825 235 D HN 0.852 nan 8.370 nan 0.000 0.334 236 G N 1.034 109.815 108.800 -0.031 0.000 2.924 236 G HA2 0.404 4.363 3.960 -0.001 0.000 0.273 236 G HA3 0.404 4.363 3.960 -0.001 0.000 0.273 236 G C 0.201 175.055 174.900 -0.076 0.000 0.734 236 G CA 0.180 45.250 45.100 -0.049 0.000 2.065 236 G HN 0.678 nan 8.290 nan 0.000 0.580 237 A N 2.713 125.458 122.820 -0.125 0.000 3.415 237 A HA 0.588 4.907 4.320 -0.001 0.000 0.244 237 A C -2.033 175.396 177.584 -0.258 0.000 0.988 237 A CA -0.813 51.137 52.037 -0.144 0.000 0.991 237 A CB 0.689 19.631 19.000 -0.097 0.000 1.240 237 A HN 0.458 nan 8.150 nan 0.000 0.541 243 S N 2.226 118.018 115.700 0.153 0.000 2.704 243 S HA 0.797 5.266 4.470 -0.001 0.000 0.296 243 S C -0.654 173.983 174.600 0.062 0.000 1.138 243 S CA -0.829 57.393 58.200 0.036 0.000 0.875 243 S CB 1.453 64.534 63.200 -0.198 0.000 1.151 243 S HN 0.416 nan 8.310 nan 0.000 0.500 244 I N 1.475 122.032 120.570 -0.022 0.000 2.586 244 I HA 0.368 4.537 4.170 -0.001 0.000 0.288 244 I C -2.987 173.099 176.117 -0.052 0.000 1.147 244 I CA -2.198 59.116 61.300 0.024 0.000 1.047 244 I CB 2.888 40.961 38.000 0.122 0.000 1.244 244 I HN 0.381 nan 8.210 nan 0.000 0.429 245 P HA 0.353 nan 4.420 nan 0.000 0.278 245 P C -1.057 176.219 177.300 -0.039 0.000 1.238 245 P CA -0.286 62.795 63.100 -0.031 0.000 0.794 245 P CB 0.866 32.569 31.700 0.005 0.000 0.955 246 I N 3.398 123.921 120.570 -0.077 0.000 2.433 246 I HA 0.409 4.578 4.170 -0.001 0.000 0.292 246 I C 0.387 176.401 176.117 -0.172 0.000 1.001 246 I CA -0.597 60.570 61.300 -0.221 0.000 1.119 246 I CB 1.582 39.391 38.000 -0.320 0.000 1.289 246 I HN 0.241 nan 8.210 nan 0.000 0.438 247 R N 7.031 127.410 120.500 -0.201 0.000 2.468 247 R HA 0.547 4.886 4.340 -0.001 0.000 0.302 247 R C -1.210 174.889 176.300 -0.335 0.000 1.041 247 R CA -0.663 55.266 56.100 -0.286 0.000 0.899 247 R CB 2.158 32.327 30.300 -0.218 0.000 1.167 247 R HN 0.514 nan 8.270 nan 0.000 0.483 248 L N 3.789 124.770 121.223 -0.402 0.000 2.280 248 L HA 0.509 4.848 4.340 -0.001 0.000 0.287 248 L C -0.388 176.271 176.870 -0.351 0.000 1.023 248 L CA -0.702 54.006 54.840 -0.220 0.000 0.819 248 L CB 0.683 42.635 42.059 -0.179 0.000 1.212 248 L HN 0.332 nan 8.230 nan 0.000 0.420 249 F N 3.841 123.818 119.950 0.046 0.000 2.368 249 F HA 0.256 4.782 4.527 -0.001 0.000 0.362 249 F C 1.302 177.103 175.800 0.001 0.000 1.137 249 F CA -0.426 57.564 58.000 -0.015 0.000 1.161 249 F CB 0.629 39.603 39.000 -0.043 0.000 1.265 249 F HN 0.446 nan 8.300 nan 0.000 0.530 250 L N 2.461 123.730 121.223 0.077 0.000 2.042 250 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 250 L C 2.516 179.433 176.870 0.078 0.000 1.076 250 L CA 1.325 56.220 54.840 0.091 0.000 0.749 250 L CB -0.658 41.343 42.059 -0.097 0.000 0.893 250 L HN 0.738 nan 8.230 nan 0.000 0.432 251 A N 0.421 123.264 122.820 0.038 0.000 2.131 251 A HA -0.130 4.189 4.320 -0.001 0.000 0.220 251 A C 2.271 179.812 177.584 -0.071 0.000 1.158 251 A CA 1.540 53.580 52.037 0.004 0.000 0.665 251 A CB -0.997 18.017 19.000 0.025 0.000 0.795 251 A HN 0.490 nan 8.150 nan 0.000 0.460 252 G N -2.200 106.481 108.800 -0.199 0.000 2.650 252 G HA2 0.218 4.178 3.960 -0.001 0.000 0.214 252 G HA3 0.218 4.178 3.960 -0.001 0.000 0.214 252 G C 0.280 174.914 174.900 -0.442 0.000 1.136 252 G CA 0.280 45.139 45.100 -0.402 0.000 0.789 252 G HN 0.459 nan 8.290 nan 0.000 0.536 253 Y N 0.129 120.437 120.300 0.014 0.000 2.487 253 Y HA 0.440 4.989 4.550 -0.001 0.000 0.337 253 Y C -0.001 175.909 175.900 0.016 0.000 1.076 253 Y CA -1.675 56.434 58.100 0.015 0.000 1.115 253 Y CB 1.110 39.576 38.460 0.010 0.000 1.235 253 Y HN -0.125 nan 8.280 nan 0.000 0.468 254 E N 3.545 123.870 120.200 0.208 0.000 2.159 254 E HA 0.218 4.567 4.350 -0.001 0.000 0.272 254 E C -0.918 175.775 176.600 0.156 0.000 1.138 254 E CA 0.236 56.722 56.400 0.143 0.000 0.915 254 E CB 0.058 29.830 29.700 0.120 0.000 1.028 254 E HN 0.525 nan 8.360 nan 0.000 0.423 255 L N 1.829 123.119 121.223 0.112 0.000 2.371 255 L HA 0.488 4.828 4.340 -0.001 0.000 0.262 255 L C 0.394 177.318 176.870 0.091 0.000 1.006 255 L CA -0.834 54.048 54.840 0.070 0.000 0.818 255 L CB 2.316 44.317 42.059 -0.096 0.000 1.354 255 L HN 0.420 nan 8.230 nan 0.000 0.415 256 T N -1.378 113.276 114.554 0.167 0.000 2.930 256 T HA 0.673 5.023 4.350 -0.001 0.000 0.290 256 T C -2.839 171.936 174.700 0.125 0.000 1.052 256 T CA -2.313 59.903 62.100 0.193 0.000 1.017 256 T CB 2.130 71.206 68.868 0.347 0.000 1.137 256 T HN 0.153 nan 8.240 nan 0.000 0.511 257 P HA 0.202 nan 4.420 nan 0.000 0.269 257 P C -0.038 177.403 177.300 0.234 0.000 1.217 257 P CA -0.156 63.018 63.100 0.122 0.000 0.783 257 P CB -0.082 31.706 31.700 0.145 0.000 0.898 258 T N 2.683 117.374 114.554 0.229 0.000 2.934 258 T HA 0.136 4.485 4.350 -0.001 0.000 0.306 258 T C 0.359 175.131 174.700 0.119 0.000 1.042 258 T CA 0.735 62.972 62.100 0.227 0.000 1.145 258 T CB -0.443 68.532 68.868 0.180 0.000 0.982 258 T HN 0.253 nan 8.240 nan 0.000 0.544 259 M N 3.417 123.036 119.600 0.031 0.000 2.053 259 M HA 0.389 4.868 4.480 -0.001 0.000 0.297 259 M C -0.287 175.933 176.300 -0.133 0.000 0.921 259 M CA -0.734 54.530 55.300 -0.061 0.000 0.918 259 M CB 1.710 34.236 32.600 -0.125 0.000 1.499 259 M HN 0.231 nan 8.290 nan 0.000 0.422 260 R N 1.912 122.349 120.500 -0.104 0.000 2.229 260 R HA 0.301 4.640 4.340 -0.001 0.000 0.332 260 R C -0.827 175.374 176.300 -0.167 0.000 0.989 260 R CA 0.183 56.221 56.100 -0.103 0.000 0.842 260 R CB 0.149 30.430 30.300 -0.032 0.000 1.119 260 R HN 0.692 nan 8.270 nan 0.000 0.456 261 D N 3.216 123.492 120.400 -0.206 0.000 2.689 261 D HA -0.169 4.470 4.640 -0.001 0.000 0.237 261 D C -0.525 175.571 176.300 -0.340 0.000 1.148 261 D CA 0.543 54.413 54.000 -0.216 0.000 0.656 261 D CB -0.350 40.383 40.800 -0.113 0.000 1.050 261 D HN 0.397 nan 8.370 nan 0.000 0.426 262 I N 1.090 121.278 120.570 -0.636 0.000 2.691 262 I HA -0.035 4.134 4.170 -0.001 0.000 0.288 262 I C 1.426 177.124 176.117 -0.699 0.000 1.143 262 I CA 0.517 61.287 61.300 -0.884 0.000 1.364 262 I CB -0.657 36.458 38.000 -1.476 0.000 1.435 262 I HN 0.320 nan 8.210 nan 0.000 0.551 263 N N 5.593 123.994 118.700 -0.498 0.000 2.708 263 N HA -0.244 4.496 4.740 -0.001 0.000 0.249 263 N C 0.284 175.722 175.510 -0.121 0.000 1.097 263 N CA 0.746 53.656 53.050 -0.234 0.000 0.710 263 N CB -0.379 37.962 38.487 -0.243 0.000 1.032 263 N HN 0.555 nan 8.380 nan 0.000 0.551 264 K N -2.467 117.852 120.400 -0.136 0.000 3.016 264 K HA -0.249 4.070 4.320 -0.001 0.000 0.262 264 K C 0.627 177.215 176.600 -0.020 0.000 1.043 264 K CA 1.169 57.414 56.287 -0.070 0.000 0.761 264 K CB -1.075 31.409 32.500 -0.025 0.000 1.230 264 K HN 0.483 nan 8.250 nan 0.000 0.485 265 K N -0.470 119.913 120.400 -0.028 0.000 2.387 265 K HA 0.214 4.534 4.320 -0.001 0.000 0.197 265 K C 0.918 177.652 176.600 0.223 0.000 1.127 265 K CA 0.878 57.246 56.287 0.136 0.000 0.950 265 K CB 0.421 33.078 32.500 0.262 0.000 1.017 265 K HN 0.335 nan 8.250 nan 0.000 0.519 266 F N -1.803 118.106 119.950 -0.069 0.000 2.719 266 F HA 0.595 5.121 4.527 -0.001 0.000 0.309 266 F C -1.178 174.559 175.800 -0.106 0.000 1.138 266 F CA -1.048 56.907 58.000 -0.076 0.000 0.943 266 F CB 1.139 40.102 39.000 -0.061 0.000 1.304 266 F HN -0.331 nan 8.300 nan 0.000 0.445 267 S N 1.165 116.879 115.700 0.024 0.000 2.542 267 S HA 0.795 5.264 4.470 -0.001 0.000 0.293 267 S C -1.438 173.165 174.600 0.005 0.000 1.089 267 S CA -0.798 57.355 58.200 -0.080 0.000 0.961 267 S CB 2.143 65.313 63.200 -0.049 0.000 1.062 267 S HN 0.626 nan 8.310 nan 0.000 0.483 268 V N 3.522 123.380 119.914 -0.094 0.000 2.376 268 V HA 0.527 4.646 4.120 -0.001 0.000 0.287 268 V C -0.300 175.687 176.094 -0.179 0.000 1.015 268 V CA -0.518 61.676 62.300 -0.176 0.000 0.834 268 V CB 1.193 32.820 31.823 -0.326 0.000 1.001 268 V HN 0.754 nan 8.190 nan 0.000 0.428 269 R N 3.404 123.777 120.500 -0.212 0.000 2.807 269 R HA 0.711 5.050 4.340 -0.001 0.000 0.276 269 R C -1.763 174.309 176.300 -0.380 0.000 0.979 269 R CA -0.799 55.185 56.100 -0.193 0.000 0.928 269 R CB 2.555 32.816 30.300 -0.066 0.000 1.191 269 R HN 0.577 nan 8.270 nan 0.000 0.471 270 Y N 0.759 120.897 120.300 -0.269 0.000 2.393 270 Y HA 0.437 4.987 4.550 -0.001 0.000 0.341 270 Y C -0.800 174.832 175.900 -0.448 0.000 0.988 270 Y CA -0.636 57.352 58.100 -0.188 0.000 1.078 270 Y CB 1.635 40.037 38.460 -0.096 0.000 1.203 270 Y HN 0.420 nan 8.280 nan 0.000 0.453 271 Y N 2.367 122.743 120.300 0.127 0.000 2.425 271 Y HA 0.506 5.055 4.550 -0.001 0.000 0.344 271 Y C -0.660 175.256 175.900 0.027 0.000 0.969 271 Y CA -1.167 56.976 58.100 0.071 0.000 1.052 271 Y CB 1.499 39.980 38.460 0.036 0.000 1.215 271 Y HN 0.356 nan 8.280 nan 0.000 0.451 272 L N 3.638 124.940 121.223 0.131 0.000 2.319 272 L HA 0.254 4.594 4.340 -0.001 0.000 0.280 272 L C 0.053 176.987 176.870 0.108 0.000 1.099 272 L CA 0.042 54.913 54.840 0.051 0.000 0.828 272 L CB 0.375 42.412 42.059 -0.037 0.000 1.150 272 L HN 0.680 nan 8.230 nan 0.000 0.442 273 N N 3.930 122.654 118.700 0.040 0.000 2.518 273 N HA 0.250 4.990 4.740 -0.001 0.000 0.254 273 N C -1.316 174.188 175.510 -0.010 0.000 0.979 273 N CA -0.762 52.295 53.050 0.013 0.000 0.930 273 N CB 1.446 39.900 38.487 -0.055 0.000 1.152 273 N HN 0.324 nan 8.380 nan 0.000 0.505 274 L N 4.931 126.180 121.223 0.044 0.000 2.281 274 L HA 0.404 4.744 4.340 -0.001 0.000 0.285 274 L C -0.998 175.934 176.870 0.103 0.000 1.074 274 L CA -0.203 54.653 54.840 0.026 0.000 0.817 274 L CB 1.140 43.240 42.059 0.068 0.000 1.168 274 L HN 0.181 nan 8.230 nan 0.000 0.434 275 V N 6.815 126.783 119.914 0.089 0.000 2.487 275 V HA 0.521 4.640 4.120 -0.001 0.000 0.298 275 V C -0.560 175.662 176.094 0.213 0.000 1.028 275 V CA -0.610 61.831 62.300 0.235 0.000 0.860 275 V CB 1.760 33.697 31.823 0.191 0.000 0.991 275 V HN 0.679 nan 8.190 nan 0.000 0.427 276 L N 6.150 127.557 121.223 0.307 0.000 2.439 276 L HA 0.652 4.992 4.340 -0.001 0.000 0.270 276 L C -1.166 175.898 176.870 0.323 0.000 0.972 276 L CA -0.244 54.733 54.840 0.227 0.000 0.836 276 L CB 1.507 43.635 42.059 0.115 0.000 1.255 276 L HN 0.564 nan 8.230 nan 0.000 0.404 277 I N 4.182 124.924 120.570 0.287 0.000 2.355 277 I HA 0.291 4.460 4.170 -0.001 0.000 0.288 277 I C -0.454 175.794 176.117 0.219 0.000 0.999 277 I CA -0.760 60.701 61.300 0.269 0.000 1.163 277 I CB 1.391 39.544 38.000 0.254 0.000 1.316 277 I HN 0.591 nan 8.210 nan 0.000 0.454 278 D N 4.859 125.408 120.400 0.247 0.000 2.478 278 D HA 0.013 4.652 4.640 -0.001 0.000 0.274 278 D C 1.002 177.376 176.300 0.124 0.000 1.234 278 D CA -0.415 53.692 54.000 0.178 0.000 1.069 278 D CB 0.641 41.579 40.800 0.229 0.000 1.113 278 D HN 0.671 nan 8.370 nan 0.000 0.571 279 E N -0.701 119.554 120.200 0.093 0.000 2.107 279 E HA -0.194 4.156 4.350 -0.001 0.000 0.191 279 E C 0.881 177.516 176.600 0.057 0.000 0.982 279 E CA 0.651 57.090 56.400 0.065 0.000 0.809 279 E CB -0.114 29.615 29.700 0.049 0.000 0.756 279 E HN 0.353 nan 8.360 nan 0.000 0.459 280 E N 0.824 121.062 120.200 0.063 0.000 2.533 280 E HA -0.106 4.243 4.350 -0.001 0.000 0.201 280 E C 0.018 176.640 176.600 0.037 0.000 1.097 280 E CA 0.442 56.869 56.400 0.045 0.000 0.887 280 E CB -0.046 29.681 29.700 0.044 0.000 0.855 280 E HN 0.329 nan 8.360 nan 0.000 0.540 281 E N -0.554 119.678 120.200 0.054 0.000 3.628 281 E HA -0.221 4.128 4.350 -0.001 0.000 0.309 281 E C -0.279 176.329 176.600 0.014 0.000 0.839 281 E CA 0.450 56.874 56.400 0.040 0.000 1.123 281 E CB -1.512 28.199 29.700 0.018 0.000 1.568 281 E HN 0.366 nan 8.360 nan 0.000 0.440 282 R N 0.877 121.388 120.500 0.019 0.000 2.347 282 R HA 0.290 4.630 4.340 -0.001 0.000 0.304 282 R C 0.371 176.580 176.300 -0.152 0.000 1.072 282 R CA -0.241 55.788 56.100 -0.118 0.000 0.980 282 R CB 0.561 30.750 30.300 -0.184 0.000 0.986 282 R HN -0.117 nan 8.270 nan 0.000 0.448 283 R N 2.472 122.780 120.500 -0.321 0.000 2.265 283 R HA 0.187 4.526 4.340 -0.001 0.000 0.314 283 R C -1.076 174.826 176.300 -0.663 0.000 1.053 283 R CA 0.086 55.962 56.100 -0.373 0.000 0.931 283 R CB 0.547 30.522 30.300 -0.541 0.000 1.024 283 R HN 0.484 nan 8.270 nan 0.000 0.457 284 Y N 3.729 123.862 120.300 -0.279 0.000 2.331 284 Y HA 0.478 5.027 4.550 -0.001 0.000 0.334 284 Y C -0.648 175.283 175.900 0.051 0.000 0.960 284 Y CA -0.813 57.185 58.100 -0.171 0.000 1.130 284 Y CB 1.178 39.626 38.460 -0.020 0.000 1.164 284 Y HN 0.330 nan 8.280 nan 0.000 0.458 285 F N 2.297 122.333 119.950 0.143 0.000 2.532 285 F HA 0.690 5.217 4.527 -0.001 0.000 0.321 285 F C -0.279 175.575 175.800 0.089 0.000 1.089 285 F CA -1.709 56.346 58.000 0.091 0.000 0.926 285 F CB 2.220 41.245 39.000 0.042 0.000 1.168 285 F HN 0.236 nan 8.300 nan 0.000 0.459 286 K N 2.141 122.709 120.400 0.281 0.000 2.502 286 K HA 0.536 4.856 4.320 -0.001 0.000 0.257 286 K C -1.502 175.191 176.600 0.154 0.000 0.938 286 K CA -0.588 55.816 56.287 0.196 0.000 0.819 286 K CB 2.182 34.790 32.500 0.179 0.000 1.333 286 K HN 0.771 nan 8.250 nan 0.000 0.434 287 Q N 1.928 121.812 119.800 0.139 0.000 2.456 287 Q HA 0.581 4.920 4.340 -0.001 0.000 0.283 287 Q C -1.372 174.762 176.000 0.223 0.000 1.084 287 Q CA -0.890 55.004 55.803 0.152 0.000 0.801 287 Q CB 2.458 31.230 28.738 0.058 0.000 1.434 287 Q HN 0.524 nan 8.270 nan 0.000 0.419 288 Q N 0.624 120.606 119.800 0.302 0.000 2.320 288 Q HA 0.224 4.563 4.340 -0.001 0.000 0.272 288 Q C -1.863 174.316 176.000 0.298 0.000 1.023 288 Q CA -0.551 55.437 55.803 0.308 0.000 0.855 288 Q CB 2.752 31.663 28.738 0.288 0.000 1.367 288 Q HN 0.736 nan 8.270 nan 0.000 0.406 289 E N 1.935 122.254 120.200 0.198 0.000 2.289 289 E HA 0.362 4.712 4.350 -0.001 0.000 0.278 289 E C -0.948 175.648 176.600 -0.008 0.000 1.032 289 E CA -0.535 55.782 56.400 -0.138 0.000 0.854 289 E CB 0.947 30.496 29.700 -0.251 0.000 1.046 289 E HN 0.383 nan 8.360 nan 0.000 0.409 290 V N 2.022 121.918 119.914 -0.030 0.000 2.417 290 V HA 0.432 4.551 4.120 -0.001 0.000 0.291 290 V C -0.216 175.927 176.094 0.081 0.000 1.024 290 V CA -1.008 61.353 62.300 0.102 0.000 0.861 290 V CB 1.492 33.431 31.823 0.193 0.000 0.985 290 V HN 0.417 nan 8.190 nan 0.000 0.436 291 V N 6.808 126.792 119.914 0.118 0.000 2.427 291 V HA 0.304 4.423 4.120 -0.001 0.000 0.268 291 V C 0.409 176.606 176.094 0.173 0.000 1.046 291 V CA -0.082 62.302 62.300 0.139 0.000 0.970 291 V CB 0.729 32.648 31.823 0.160 0.000 1.001 291 V HN 0.768 nan 8.190 nan 0.000 0.476 292 L N 6.174 127.461 121.223 0.106 0.000 2.399 292 L HA 0.637 4.976 4.340 -0.001 0.000 0.266 292 L C -0.195 176.750 176.870 0.126 0.000 1.114 292 L CA -0.371 54.467 54.840 -0.004 0.000 0.804 292 L CB 1.164 43.061 42.059 -0.271 0.000 1.146 292 L HN 0.756 nan 8.230 nan 0.000 0.451 293 W N 1.362 122.592 121.300 -0.117 0.000 3.074 293 W HA 0.517 5.177 4.660 -0.001 0.000 0.332 293 W C -1.521 174.972 176.519 -0.045 0.000 1.253 293 W CA -1.049 56.225 57.345 -0.117 0.000 1.180 293 W CB 1.547 30.815 29.460 -0.320 0.000 1.445 293 W HN 0.449 nan 8.180 nan 0.000 0.573 294 R N 2.886 123.506 120.500 0.200 0.000 2.229 294 R HA 0.295 4.634 4.340 -0.001 0.000 0.332 294 R C -0.439 175.956 176.300 0.159 0.000 0.989 294 R CA -0.562 55.569 56.100 0.052 0.000 0.842 294 R CB 1.274 31.612 30.300 0.064 0.000 1.119 294 R HN 0.563 nan 8.270 nan 0.000 0.456 295 K N 2.691 123.025 120.400 -0.111 0.000 2.276 295 K HA 0.233 4.552 4.320 -0.001 0.000 0.283 295 K C -0.175 176.433 176.600 0.012 0.000 1.044 295 K CA -0.262 56.015 56.287 -0.018 0.000 0.944 295 K CB 1.190 33.413 32.500 -0.462 0.000 1.012 295 K HN 0.751 nan 8.250 nan 0.000 0.472 296 G N 3.739 112.584 108.800 0.076 0.000 2.343 296 G HA2 0.024 3.983 3.960 -0.001 0.000 0.254 296 G HA3 0.024 3.983 3.960 -0.001 0.000 0.254 296 G C -0.530 174.386 174.900 0.027 0.000 1.277 296 G CA -0.582 44.546 45.100 0.047 0.000 0.909 296 G HN 0.856 nan 8.290 nan 0.000 0.502 297 D N 0.000 120.429 120.400 0.049 0.000 6.856 297 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 297 D CA 0.000 54.021 54.000 0.034 0.000 0.868 297 D CB 0.000 40.833 40.800 0.055 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683