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 2chl_1_A DATA FIRST_RESID 25 DATA SEQUENCE VLMVGPNFRV GKKIGCGNFG ELRLGKNLYT NEYVAIKLEP MKSRAPQLHL DATA SEQUENCE EYRFYKQLGS GDGIPQVYYF GPCGKYNAMV LELLGPSLED LFDLCDRTFS DATA SEQUENCE LKTVLMIAIQ LISRMEYVHS KNLIYRDVKP ENFLIGRPGN KTQQVIHIID DATA SEQUENCE FALAKEYIDP ETKKHIPYRE HKSLTGTARY MSINTHLGKE QSRRDDLEAL DATA SEQUENCE GHMFMYFLRG SLPWQGLKAD TLKERYQKIG DTKRATPIEV LCENFPEMAT DATA SEQUENCE YLRYVRRLDF FEKPDYDYLR KLFTDLFDRK GYMFDYEYDW IGKQLPTP 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 25 V HA 0.000 nan 4.120 nan 0.000 0.244 25 V C 0.000 176.097 176.094 0.005 0.000 1.182 25 V CA 0.000 62.303 62.300 0.005 0.000 1.235 25 V CB 0.000 31.826 31.823 0.005 0.000 1.184 26 L N 2.597 123.826 121.223 0.010 0.000 2.416 26 L HA 0.472 4.813 4.340 0.001 0.000 0.272 26 L C -0.275 176.595 176.870 -0.000 0.000 1.161 26 L CA 0.843 55.690 54.840 0.011 0.000 0.845 26 L CB 1.176 43.249 42.059 0.023 0.000 1.119 26 L HN 0.243 nan 8.230 nan 0.000 0.464 27 M N 3.526 123.122 119.600 -0.007 0.000 2.501 27 M HA 0.426 4.906 4.480 0.001 0.000 0.293 27 M C -1.003 175.281 176.300 -0.027 0.000 1.192 27 M CA -0.646 54.638 55.300 -0.026 0.000 0.886 27 M CB 2.197 34.766 32.600 -0.052 0.000 1.710 27 M HN 0.099 nan 8.290 nan 0.000 0.457 28 V N 1.341 121.234 119.914 -0.035 0.000 2.409 28 V HA 0.782 4.903 4.120 0.001 0.000 0.291 28 V C 0.698 176.654 176.094 -0.229 0.000 1.020 28 V CA 0.039 62.300 62.300 -0.064 0.000 0.848 28 V CB 0.905 32.706 31.823 -0.038 0.000 0.990 28 V HN 1.121 nan 8.190 nan 0.000 0.430 29 G N 7.431 116.036 108.800 -0.324 0.000 2.601 29 G HA2 -0.182 3.779 3.960 0.001 0.000 0.261 29 G HA3 -0.182 3.779 3.960 0.001 0.000 0.261 29 G C -1.402 173.292 174.900 -0.343 0.000 1.289 29 G CA 0.194 44.971 45.100 -0.537 0.000 0.920 29 G HN 0.610 nan 8.290 nan 0.000 0.571 30 P HA 0.060 nan 4.420 nan 0.000 0.221 30 P C 1.060 178.022 177.300 -0.562 0.000 1.150 30 P CA 1.964 64.847 63.100 -0.361 0.000 0.800 30 P CB -0.016 31.497 31.700 -0.312 0.000 0.787 31 N N -2.411 115.787 118.700 -0.836 0.000 2.036 31 N HA 0.030 4.771 4.740 0.001 0.000 0.228 31 N C -0.591 174.400 175.510 -0.865 0.000 1.368 31 N CA -0.192 52.193 53.050 -1.109 0.000 0.846 31 N CB -0.144 37.173 38.487 -1.950 0.000 1.145 31 N HN 0.059 nan 8.380 nan 0.000 0.502 32 F N 2.202 121.935 119.950 -0.361 0.000 2.334 32 F HA 0.430 4.957 4.527 0.001 0.000 0.367 32 F C 0.992 176.687 175.800 -0.175 0.000 1.115 32 F CA -0.979 56.871 58.000 -0.251 0.000 1.116 32 F CB 1.316 40.169 39.000 -0.245 0.000 1.230 32 F HN -0.283 nan 8.300 nan 0.000 0.484 33 R N 2.799 123.307 120.500 0.013 0.000 2.389 33 R HA 0.384 4.725 4.340 0.001 0.000 0.295 33 R C -0.941 175.381 176.300 0.036 0.000 1.075 33 R CA -0.348 55.756 56.100 0.005 0.000 1.005 33 R CB 0.811 31.102 30.300 -0.015 0.000 0.987 33 R HN 0.463 nan 8.270 nan 0.000 0.452 34 V N 5.322 125.248 119.914 0.020 0.000 2.408 34 V HA 0.289 4.410 4.120 0.001 0.000 0.267 34 V C 1.089 177.195 176.094 0.019 0.000 1.047 34 V CA -0.004 62.303 62.300 0.012 0.000 0.937 34 V CB 0.896 32.711 31.823 -0.013 0.000 0.999 34 V HN 1.026 nan 8.190 nan 0.000 0.472 35 G N 4.634 113.455 108.800 0.035 0.000 3.019 35 G HA2 0.357 4.317 3.960 0.001 0.000 0.152 35 G HA3 0.357 4.317 3.960 0.001 0.000 0.152 35 G C 0.014 174.928 174.900 0.022 0.000 1.320 35 G CA -0.618 44.507 45.100 0.043 0.000 1.013 35 G HN 0.665 nan 8.290 nan 0.000 0.593 36 K N 0.783 121.198 120.400 0.026 0.000 2.258 36 K HA 0.188 4.508 4.320 0.001 0.000 0.264 36 K C -0.315 176.286 176.600 0.002 0.000 1.007 36 K CA -0.304 55.989 56.287 0.010 0.000 0.941 36 K CB 1.163 33.668 32.500 0.008 0.000 0.966 36 K HN 0.319 nan 8.250 nan 0.000 0.480 37 K N 2.723 123.120 120.400 -0.005 0.000 2.416 37 K HA 0.027 4.347 4.320 0.001 0.000 0.283 37 K C 0.743 177.348 176.600 0.009 0.000 1.037 37 K CA -0.033 56.251 56.287 -0.004 0.000 0.995 37 K CB 0.042 32.534 32.500 -0.013 0.000 0.938 37 K HN 0.743 nan 8.250 nan 0.000 0.475 38 I N 0.900 121.484 120.570 0.023 0.000 3.833 38 I HA 0.458 4.629 4.170 0.001 0.000 0.328 38 I C 0.147 176.295 176.117 0.052 0.000 1.554 38 I CA -0.539 60.775 61.300 0.025 0.000 1.116 38 I CB 0.612 38.619 38.000 0.011 0.000 1.182 38 I HN 0.645 nan 8.210 nan 0.000 0.459 39 G N 1.165 110.009 108.800 0.072 0.000 2.358 39 G HA2 0.404 4.364 3.960 0.001 0.000 0.303 39 G HA3 0.404 4.364 3.960 0.001 0.000 0.303 39 G C -1.132 173.848 174.900 0.134 0.000 1.537 39 G CA -0.161 45.016 45.100 0.128 0.000 0.928 39 G HN 0.653 nan 8.290 nan 0.000 0.656 40 C N -1.006 118.357 119.300 0.106 0.000 3.295 40 C HA 1.116 5.577 4.460 0.001 0.000 0.341 40 C C 0.540 175.428 174.990 -0.170 0.000 1.418 40 C CA 0.186 59.099 59.018 -0.175 0.000 1.240 40 C CB 1.474 29.092 27.740 -0.202 0.000 1.562 40 C HN 2.812 nan 8.230 nan 0.000 0.457 41 G N 0.268 108.739 108.800 -0.548 0.000 2.427 41 G HA2 0.400 4.360 3.960 0.001 0.000 0.306 41 G HA3 0.400 4.360 3.960 0.001 0.000 0.306 41 G C -0.371 174.365 174.900 -0.273 0.000 1.280 41 G CA -0.124 44.854 45.100 -0.204 0.000 0.837 41 G HN 0.696 nan 8.290 nan 0.000 0.482 42 N N -0.273 118.403 118.700 -0.039 0.000 2.272 42 N HA -0.077 4.663 4.740 0.001 0.000 0.185 42 N C 2.060 177.572 175.510 0.004 0.000 1.014 42 N CA 1.865 54.911 53.050 -0.007 0.000 0.870 42 N CB -0.496 38.028 38.487 0.062 0.000 0.975 42 N HN 0.538 nan 8.380 nan 0.000 0.433 43 F N -1.193 118.786 119.950 0.047 0.000 2.365 43 F HA 0.187 4.714 4.527 0.000 0.000 0.300 43 F C 1.386 177.229 175.800 0.071 0.000 1.090 43 F CA 0.604 58.640 58.000 0.060 0.000 1.408 43 F CB -0.324 38.710 39.000 0.057 0.000 1.060 43 F HN 0.075 nan 8.300 nan 0.000 0.534 44 G N 0.124 108.524 108.800 -0.666 0.000 2.436 44 G HA2 -0.047 3.913 3.960 0.001 0.000 0.205 44 G HA3 -0.047 3.913 3.960 0.001 0.000 0.205 44 G C -1.077 173.327 174.900 -0.827 0.000 1.188 44 G CA -0.270 44.561 45.100 -0.448 0.000 1.267 44 G HN 0.434 nan 8.290 nan 0.000 0.536 45 E N -0.601 119.363 120.200 -0.395 0.000 2.317 45 E HA 0.619 4.970 4.350 0.001 0.000 0.270 45 E C -1.471 175.275 176.600 0.243 0.000 0.885 45 E CA -0.819 55.471 56.400 -0.183 0.000 0.760 45 E CB 2.892 32.478 29.700 -0.191 0.000 1.227 45 E HN 0.497 nan 8.360 nan 0.000 0.434 46 L N 2.686 124.088 121.223 0.298 0.000 2.296 46 L HA 0.457 4.797 4.340 0.001 0.000 0.286 46 L C -1.139 175.777 176.870 0.077 0.000 1.023 46 L CA -0.341 54.632 54.840 0.221 0.000 0.812 46 L CB 0.711 42.905 42.059 0.226 0.000 1.223 46 L HN 0.401 nan 8.230 nan 0.000 0.421 47 R N 4.313 124.832 120.500 0.032 0.000 2.670 47 R HA 0.484 4.824 4.340 0.001 0.000 0.289 47 R C -1.165 175.149 176.300 0.023 0.000 0.965 47 R CA -1.164 54.940 56.100 0.007 0.000 0.899 47 R CB 1.696 31.978 30.300 -0.029 0.000 1.173 47 R HN 0.566 nan 8.270 nan 0.000 0.456 48 L N 1.128 122.371 121.223 0.033 0.000 2.416 48 L HA 0.448 4.788 4.340 0.001 0.000 0.272 48 L C 0.231 177.158 176.870 0.095 0.000 1.161 48 L CA 0.660 55.541 54.840 0.068 0.000 0.845 48 L CB 0.881 42.975 42.059 0.059 0.000 1.119 48 L HN 0.795 nan 8.230 nan 0.000 0.464 49 G N 3.703 112.581 108.800 0.131 0.000 2.630 49 G HA2 0.555 4.516 3.960 0.001 0.000 0.296 49 G HA3 0.555 4.516 3.960 0.001 0.000 0.296 49 G C -1.615 173.375 174.900 0.150 0.000 1.285 49 G CA -0.737 44.433 45.100 0.118 0.000 0.958 49 G HN 0.660 nan 8.290 nan 0.000 0.479 50 K N 0.504 120.942 120.400 0.063 0.000 2.507 50 K HA 0.227 4.547 4.320 0.001 0.000 0.252 50 K C -0.893 175.698 176.600 -0.015 0.000 0.943 50 K CA -0.815 55.413 56.287 -0.098 0.000 0.808 50 K CB 1.296 33.634 32.500 -0.269 0.000 1.142 50 K HN 0.422 nan 8.250 nan 0.000 0.426 51 N N 5.508 124.206 118.700 -0.004 0.000 2.400 51 N HA 0.019 4.759 4.740 0.001 0.000 0.267 51 N C 0.886 176.272 175.510 -0.206 0.000 1.208 51 N CA 0.215 53.155 53.050 -0.183 0.000 0.951 51 N CB 0.380 38.776 38.487 -0.153 0.000 1.227 51 N HN 0.691 nan 8.380 nan 0.000 0.488 52 L N 3.222 124.319 121.223 -0.210 0.000 2.131 52 L HA -0.193 4.148 4.340 0.001 0.000 0.210 52 L C 1.222 178.120 176.870 0.047 0.000 1.092 52 L CA 0.967 55.759 54.840 -0.079 0.000 0.759 52 L CB -0.398 41.637 42.059 -0.040 0.000 0.903 52 L HN 0.527 nan 8.230 nan 0.000 0.435 53 Y N 0.087 120.237 120.300 -0.250 0.000 2.439 53 Y HA -0.115 4.436 4.550 0.001 0.000 0.292 53 Y C 2.664 178.464 175.900 -0.165 0.000 1.130 53 Y CA 1.181 59.159 58.100 -0.204 0.000 1.254 53 Y CB -0.677 37.638 38.460 -0.242 0.000 1.000 53 Y HN 0.304 nan 8.280 nan 0.000 0.554 54 T N -4.916 109.627 114.554 -0.019 0.000 3.043 54 T HA 0.170 4.521 4.350 0.001 0.000 0.272 54 T C 0.450 175.107 174.700 -0.073 0.000 0.990 54 T CA 0.186 62.255 62.100 -0.051 0.000 0.897 54 T CB -0.387 68.442 68.868 -0.066 0.000 1.111 54 T HN 0.085 nan 8.240 nan 0.000 0.529 55 N N 1.836 120.477 118.700 -0.099 0.000 2.725 55 N HA -0.165 4.575 4.740 0.001 0.000 0.251 55 N C -1.156 174.261 175.510 -0.154 0.000 1.031 55 N CA 0.748 53.719 53.050 -0.133 0.000 0.720 55 N CB -1.386 37.051 38.487 -0.084 0.000 0.930 55 N HN 0.822 nan 8.380 nan 0.000 0.543 56 E N 0.264 120.357 120.200 -0.178 0.000 2.234 56 E HA 0.247 4.597 4.350 0.001 0.000 0.266 56 E C -0.698 175.796 176.600 -0.177 0.000 0.877 56 E CA -0.768 55.557 56.400 -0.125 0.000 0.758 56 E CB 0.860 30.517 29.700 -0.071 0.000 1.170 56 E HN 0.182 nan 8.360 nan 0.000 0.415 57 Y N 1.077 121.386 120.300 0.015 0.000 2.397 57 Y HA 0.250 4.800 4.550 0.001 0.000 0.335 57 Y C 0.657 176.577 175.900 0.033 0.000 1.213 57 Y CA -0.244 57.870 58.100 0.025 0.000 1.391 57 Y CB 0.722 39.192 38.460 0.016 0.000 1.293 57 Y HN 0.257 nan 8.280 nan 0.000 0.557 58 V N -0.831 119.204 119.914 0.200 0.000 3.160 58 V HA 0.987 5.108 4.120 0.001 0.000 0.310 58 V C -0.781 175.373 176.094 0.101 0.000 1.181 58 V CA -1.504 60.877 62.300 0.136 0.000 1.047 58 V CB 1.525 33.390 31.823 0.070 0.000 1.068 58 V HN 0.869 nan 8.190 nan 0.000 0.441 59 A N 1.963 124.815 122.820 0.054 0.000 2.305 59 A HA 0.908 5.229 4.320 0.001 0.000 0.322 59 A C -0.549 177.021 177.584 -0.023 0.000 1.187 59 A CA -0.696 51.349 52.037 0.014 0.000 0.825 59 A CB 0.577 19.571 19.000 -0.009 0.000 1.164 59 A HN 0.918 nan 8.150 nan 0.000 0.498 60 I N 2.133 122.692 120.570 -0.019 0.000 2.411 60 I HA 0.293 4.464 4.170 0.001 0.000 0.284 60 I C -0.018 176.098 176.117 -0.002 0.000 1.012 60 I CA -0.362 60.913 61.300 -0.042 0.000 1.119 60 I CB 1.728 39.693 38.000 -0.058 0.000 1.261 60 I HN 0.632 nan 8.210 nan 0.000 0.448 61 K N 7.497 127.908 120.400 0.019 0.000 2.234 61 K HA 0.589 4.909 4.320 0.001 0.000 0.277 61 K C -1.205 175.453 176.600 0.097 0.000 1.038 61 K CA -0.474 55.873 56.287 0.099 0.000 0.888 61 K CB 0.931 33.482 32.500 0.084 0.000 1.091 61 K HN 0.573 nan 8.250 nan 0.000 0.467 62 L N 3.915 125.197 121.223 0.098 0.000 2.313 62 L HA 0.396 4.737 4.340 0.001 0.000 0.283 62 L C -0.273 176.689 176.870 0.155 0.000 1.013 62 L CA -0.614 54.232 54.840 0.010 0.000 0.816 62 L CB 1.691 43.529 42.059 -0.368 0.000 1.236 62 L HN 0.661 nan 8.230 nan 0.000 0.419 63 E N 5.369 125.712 120.200 0.238 0.000 2.176 63 E HA 0.405 4.756 4.350 0.001 0.000 0.267 63 E C -2.520 174.262 176.600 0.304 0.000 0.893 63 E CA -2.159 54.396 56.400 0.259 0.000 0.761 63 E CB 2.038 31.876 29.700 0.230 0.000 1.133 63 E HN 0.220 nan 8.360 nan 0.000 0.409 64 P HA -0.068 nan 4.420 nan 0.000 0.261 64 P C 0.482 177.784 177.300 0.004 0.000 1.183 64 P CA 0.579 63.693 63.100 0.023 0.000 0.761 64 P CB 0.434 32.127 31.700 -0.012 0.000 0.785 65 M N 2.969 122.531 119.600 -0.063 0.000 2.144 65 M HA -0.245 4.235 4.480 0.001 0.000 0.260 65 M C 1.984 178.270 176.300 -0.024 0.000 1.067 65 M CA 2.380 57.663 55.300 -0.028 0.000 1.095 65 M CB -0.645 31.923 32.600 -0.053 0.000 1.365 65 M HN 0.234 nan 8.290 nan 0.000 0.406 66 K N -0.679 119.688 120.400 -0.054 0.000 2.574 66 K HA 0.085 4.405 4.320 0.001 0.000 0.193 66 K C 0.669 177.263 176.600 -0.010 0.000 1.035 66 K CA 0.660 56.926 56.287 -0.036 0.000 0.982 66 K CB -1.287 31.181 32.500 -0.054 0.000 0.795 66 K HN 0.343 nan 8.250 nan 0.000 0.491 67 S N 1.202 116.906 115.700 0.007 0.000 2.575 67 S HA 0.307 4.777 4.470 0.001 0.000 0.295 67 S C 0.464 175.079 174.600 0.026 0.000 1.267 67 S CA 0.249 58.465 58.200 0.026 0.000 1.074 67 S CB -0.152 63.081 63.200 0.055 0.000 0.829 67 S HN 0.878 nan 8.310 nan 0.000 0.497 68 R N 3.463 123.976 120.500 0.022 0.000 2.438 68 R HA 0.703 5.043 4.340 0.001 0.000 0.287 68 R C 1.015 177.335 176.300 0.033 0.000 1.077 68 R CA 0.136 56.250 56.100 0.023 0.000 1.034 68 R CB -0.973 29.337 30.300 0.017 0.000 0.993 68 R HN 2.301 nan 8.270 nan 0.000 0.459 69 A N 2.378 125.219 122.820 0.035 0.000 2.632 69 A HA -0.056 4.265 4.320 0.001 0.000 0.294 69 A C -1.638 175.983 177.584 0.061 0.000 1.447 69 A CA 0.071 52.134 52.037 0.044 0.000 0.728 69 A CB -1.789 17.236 19.000 0.042 0.000 1.102 69 A HN 0.804 nan 8.150 nan 0.000 0.422 70 P HA 0.202 nan 4.420 nan 0.000 0.268 70 P C 0.510 177.864 177.300 0.089 0.000 1.204 70 P CA 0.522 63.674 63.100 0.087 0.000 0.768 70 P CB 0.672 32.420 31.700 0.081 0.000 0.842 71 Q N 0.991 120.864 119.800 0.121 0.000 2.081 71 Q HA 0.090 4.430 4.340 0.001 0.000 0.220 71 Q C 0.998 177.089 176.000 0.151 0.000 0.775 71 Q CA -0.346 55.528 55.803 0.119 0.000 0.983 71 Q CB -0.284 28.526 28.738 0.120 0.000 1.188 71 Q HN 0.159 nan 8.270 nan 0.000 0.458 72 L N 1.783 123.129 121.223 0.204 0.000 2.056 72 L HA -0.096 4.244 4.340 0.001 0.000 0.207 72 L C 2.683 179.676 176.870 0.204 0.000 1.078 72 L CA 2.908 57.921 54.840 0.287 0.000 0.749 72 L CB -0.887 41.409 42.059 0.396 0.000 0.901 72 L HN 0.554 nan 8.230 nan 0.000 0.433 73 H N -1.976 117.121 119.070 0.045 0.000 2.389 73 H HA 0.030 4.587 4.556 0.001 0.000 0.299 73 H C 2.146 177.313 175.328 -0.268 0.000 1.081 73 H CA 2.895 58.706 56.048 -0.395 0.000 1.345 73 H CB -1.140 28.458 29.762 -0.274 0.000 1.393 73 H HN 0.434 nan 8.280 nan 0.000 0.520 74 L N 0.950 122.074 121.223 -0.165 0.000 1.989 74 L HA -0.096 4.244 4.340 0.001 0.000 0.211 74 L C 2.437 179.115 176.870 -0.319 0.000 1.071 74 L CA 3.179 57.835 54.840 -0.306 0.000 0.749 74 L CB -1.632 40.325 42.059 -0.169 0.000 0.890 74 L HN 0.759 nan 8.230 nan 0.000 0.431 75 E N -1.828 118.391 120.200 0.032 0.000 2.085 75 E HA -0.299 4.051 4.350 0.001 0.000 0.194 75 E C 2.167 178.912 176.600 0.240 0.000 0.994 75 E CA 1.713 58.256 56.400 0.239 0.000 0.801 75 E CB -0.373 29.513 29.700 0.310 0.000 0.743 75 E HN 0.804 nan 8.360 nan 0.000 0.453 76 Y N 0.564 120.894 120.300 0.049 0.000 2.181 76 Y HA -0.273 4.277 4.550 0.000 0.000 0.288 76 Y C 2.598 178.464 175.900 -0.058 0.000 1.146 76 Y CA 3.000 61.120 58.100 0.034 0.000 1.164 76 Y CB -0.756 37.578 38.460 -0.210 0.000 0.982 76 Y HN 0.067 nan 8.280 nan 0.000 0.515 77 R N -0.220 120.117 120.500 -0.272 0.000 2.091 77 R HA -0.173 4.168 4.340 0.001 0.000 0.238 77 R C 2.041 178.168 176.300 -0.289 0.000 1.136 77 R CA 1.965 57.845 56.100 -0.366 0.000 0.959 77 R CB -2.213 27.836 30.300 -0.419 0.000 0.856 77 R HN 0.468 nan 8.270 nan 0.000 0.437 78 F N -0.036 119.811 119.950 -0.171 0.000 2.095 78 F HA -0.084 4.444 4.527 0.000 0.000 0.298 78 F C 2.257 177.837 175.800 -0.367 0.000 1.104 78 F CA 0.859 58.712 58.000 -0.246 0.000 1.232 78 F CB -1.146 37.724 39.000 -0.216 0.000 0.987 78 F HN 0.265 nan 8.300 nan 0.000 0.475 79 Y N 0.155 120.372 120.300 -0.138 0.000 2.181 79 Y HA -0.270 4.280 4.550 0.000 0.000 0.288 79 Y C 2.586 178.334 175.900 -0.253 0.000 1.146 79 Y CA 1.760 59.711 58.100 -0.248 0.000 1.164 79 Y CB -0.615 37.733 38.460 -0.187 0.000 0.982 79 Y HN -0.205 nan 8.280 nan 0.000 0.515 80 K N -0.184 120.104 120.400 -0.186 0.000 2.097 80 K HA -0.247 4.073 4.320 0.001 0.000 0.206 80 K C 1.888 178.416 176.600 -0.120 0.000 1.049 80 K CA 1.568 57.721 56.287 -0.223 0.000 0.933 80 K CB -0.545 31.729 32.500 -0.377 0.000 0.717 80 K HN 0.537 nan 8.250 nan 0.000 0.442 81 Q N -0.098 119.640 119.800 -0.102 0.000 2.172 81 Q HA 0.025 4.365 4.340 0.001 0.000 0.200 81 Q C 2.095 178.060 176.000 -0.059 0.000 0.964 81 Q CA 1.175 56.941 55.803 -0.062 0.000 0.855 81 Q CB -0.122 28.609 28.738 -0.013 0.000 0.918 81 Q HN 0.399 nan 8.270 nan 0.000 0.444 82 L N -0.106 121.074 121.223 -0.072 0.000 2.141 82 L HA 0.006 4.346 4.340 0.001 0.000 0.209 82 L C 1.427 178.374 176.870 0.129 0.000 1.094 82 L CA 0.566 55.404 54.840 -0.003 0.000 0.763 82 L CB -0.825 41.186 42.059 -0.079 0.000 0.908 82 L HN 0.498 nan 8.230 nan 0.000 0.437 83 G N 0.034 108.866 108.800 0.053 0.000 2.601 83 G HA2 -0.330 3.630 3.960 0.001 0.000 0.261 83 G HA3 -0.330 3.630 3.960 0.001 0.000 0.261 83 G C 0.085 175.030 174.900 0.075 0.000 1.289 83 G CA -0.017 45.120 45.100 0.061 0.000 0.920 83 G HN 0.486 nan 8.290 nan 0.000 0.571 84 S N 0.276 116.008 115.700 0.053 0.000 2.414 84 S HA 0.598 5.069 4.470 0.001 0.000 0.290 84 S C 0.536 175.109 174.600 -0.044 0.000 1.160 84 S CA 0.606 58.812 58.200 0.011 0.000 1.069 84 S CB 0.874 64.083 63.200 0.016 0.000 1.012 84 S HN 2.138 nan 8.310 nan 0.000 0.510 85 G N 1.405 110.098 108.800 -0.178 0.000 2.481 85 G HA2 0.460 4.420 3.960 0.001 0.000 0.315 85 G HA3 0.460 4.420 3.960 0.001 0.000 0.315 85 G C -1.129 173.562 174.900 -0.349 0.000 1.231 85 G CA -0.876 43.883 45.100 -0.568 0.000 0.968 85 G HN 0.644 nan 8.290 nan 0.000 0.482 86 D N 0.007 120.184 120.400 -0.372 0.000 2.472 86 D HA 0.364 5.004 4.640 0.001 0.000 0.248 86 D C 1.506 177.673 176.300 -0.222 0.000 1.174 86 D CA 1.637 55.499 54.000 -0.229 0.000 0.883 86 D CB 0.431 41.112 40.800 -0.200 0.000 1.149 86 D HN 1.152 nan 8.370 nan 0.000 0.488 87 G N 3.723 112.406 108.800 -0.194 0.000 2.153 87 G HA2 -0.206 3.755 3.960 0.001 0.000 0.252 87 G HA3 -0.206 3.755 3.960 0.001 0.000 0.252 87 G C 0.241 175.191 174.900 0.082 0.000 0.994 87 G CA 0.143 45.091 45.100 -0.253 0.000 0.698 87 G HN 0.510 nan 8.290 nan 0.000 0.521 88 I N 1.668 122.298 120.570 0.100 0.000 2.339 88 I HA 0.324 4.495 4.170 0.001 0.000 0.290 88 I C -1.807 174.427 176.117 0.195 0.000 0.994 88 I CA -2.937 58.470 61.300 0.177 0.000 1.191 88 I CB 1.153 39.191 38.000 0.064 0.000 1.343 88 I HN -0.112 nan 8.210 nan 0.000 0.458 89 P HA 0.084 nan 4.420 nan 0.000 0.268 89 P C -0.583 176.617 177.300 -0.168 0.000 1.205 89 P CA -0.252 62.839 63.100 -0.014 0.000 0.771 89 P CB 0.631 32.276 31.700 -0.092 0.000 0.858 90 Q N 0.665 120.325 119.800 -0.234 0.000 2.332 90 Q HA 0.287 4.628 4.340 0.001 0.000 0.263 90 Q C -0.377 175.166 176.000 -0.762 0.000 0.979 90 Q CA -0.289 55.273 55.803 -0.403 0.000 0.885 90 Q CB 0.722 29.256 28.738 -0.340 0.000 1.218 90 Q HN 0.249 nan 8.270 nan 0.000 0.405 91 V N 3.300 122.827 119.914 -0.646 0.000 2.459 91 V HA 0.134 4.255 4.120 0.001 0.000 0.295 91 V C -0.657 175.204 176.094 -0.388 0.000 1.029 91 V CA -0.348 61.621 62.300 -0.551 0.000 0.874 91 V CB 1.023 32.657 31.823 -0.313 0.000 0.985 91 V HN 0.778 nan 8.190 nan 0.000 0.438 92 Y N 3.065 123.398 120.300 0.056 0.000 2.558 92 Y HA 0.399 4.949 4.550 0.000 0.000 0.273 92 Y C 0.161 176.220 175.900 0.266 0.000 1.100 92 Y CA -0.436 57.742 58.100 0.131 0.000 1.276 92 Y CB 0.447 38.926 38.460 0.032 0.000 1.196 92 Y HN 0.566 nan 8.280 nan 0.000 0.527 93 Y N -0.704 119.663 120.300 0.111 0.000 2.474 93 Y HA 0.403 4.953 4.550 0.000 0.000 0.326 93 Y C -2.164 173.646 175.900 -0.149 0.000 1.160 93 Y CA -2.203 55.914 58.100 0.027 0.000 1.056 93 Y CB 1.379 39.832 38.460 -0.012 0.000 1.330 93 Y HN -0.152 nan 8.280 nan 0.000 0.447 94 F N 4.306 123.704 119.950 -0.920 0.000 2.529 94 F HA 0.885 5.412 4.527 0.000 0.000 0.320 94 F C -0.308 175.056 175.800 -0.726 0.000 1.118 94 F CA -0.031 57.450 58.000 -0.864 0.000 0.915 94 F CB 1.927 40.029 39.000 -1.496 0.000 1.161 94 F HN 0.665 nan 8.300 nan 0.000 0.445 95 G N 4.782 113.008 108.800 -0.956 0.000 2.356 95 G HA2 0.418 4.378 3.960 0.001 0.000 0.294 95 G HA3 0.418 4.378 3.960 0.001 0.000 0.294 95 G C -3.509 171.176 174.900 -0.359 0.000 1.423 95 G CA -1.050 43.774 45.100 -0.460 0.000 0.806 95 G HN 0.373 nan 8.290 nan 0.000 0.527 96 P HA 0.483 nan 4.420 nan 0.000 0.277 96 P C -0.657 176.635 177.300 -0.012 0.000 1.240 96 P CA -0.393 62.657 63.100 -0.084 0.000 0.798 96 P CB 1.795 33.476 31.700 -0.032 0.000 0.979 97 C N 2.788 122.099 119.300 0.018 0.000 3.027 97 C HA 0.593 5.053 4.460 0.001 0.000 0.350 97 C C 1.145 176.211 174.990 0.127 0.000 1.042 97 C CA 0.990 60.044 59.018 0.061 0.000 1.350 97 C CB -0.776 26.994 27.740 0.049 0.000 1.809 97 C HN 0.989 nan 8.230 nan 0.000 0.513 98 G N 5.840 114.685 108.800 0.076 0.000 2.660 98 G HA2 -0.299 3.661 3.960 0.001 0.000 0.321 98 G HA3 -0.299 3.661 3.960 0.001 0.000 0.321 98 G C 0.764 175.656 174.900 -0.015 0.000 1.246 98 G CA 0.825 45.956 45.100 0.052 0.000 1.000 98 G HN 0.812 nan 8.290 nan 0.000 0.550 99 K N 0.656 120.979 120.400 -0.130 0.000 2.469 99 K HA 0.283 4.603 4.320 0.001 0.000 0.201 99 K C -0.407 175.906 176.600 -0.478 0.000 1.028 99 K CA 0.155 56.255 56.287 -0.313 0.000 1.170 99 K CB 0.211 32.473 32.500 -0.397 0.000 0.874 99 K HN 0.438 nan 8.250 nan 0.000 0.507 100 Y N 0.196 120.481 120.300 -0.024 0.000 2.524 100 Y HA 0.251 4.801 4.550 0.000 0.000 0.344 100 Y C 0.010 175.869 175.900 -0.067 0.000 1.012 100 Y CA -1.238 56.844 58.100 -0.030 0.000 1.068 100 Y CB 1.079 39.524 38.460 -0.026 0.000 1.249 100 Y HN -0.105 nan 8.280 nan 0.000 0.468 101 N N 0.771 119.524 118.700 0.089 0.000 2.499 101 N HA 0.649 5.389 4.740 0.001 0.000 0.281 101 N C -1.143 174.286 175.510 -0.136 0.000 1.098 101 N CA -0.437 52.545 53.050 -0.113 0.000 0.979 101 N CB 0.982 39.438 38.487 -0.052 0.000 1.121 101 N HN 0.698 nan 8.380 nan 0.000 0.466 102 A N 2.190 124.794 122.820 -0.360 0.000 2.355 102 A HA 0.635 4.956 4.320 0.001 0.000 0.317 102 A C -0.885 176.520 177.584 -0.299 0.000 1.094 102 A CA -0.585 51.322 52.037 -0.217 0.000 0.764 102 A CB 0.966 19.895 19.000 -0.118 0.000 1.230 102 A HN 0.685 nan 8.150 nan 0.000 0.448 103 M N 3.471 123.030 119.600 -0.067 0.000 2.142 103 M HA 0.467 4.947 4.480 0.001 0.000 0.299 103 M C -1.685 174.593 176.300 -0.037 0.000 0.960 103 M CA -0.537 54.778 55.300 0.026 0.000 0.920 103 M CB 1.354 34.083 32.600 0.215 0.000 1.541 103 M HN 0.422 nan 8.290 nan 0.000 0.429 104 V N 6.648 126.505 119.914 -0.095 0.000 2.432 104 V HA 0.548 4.668 4.120 0.001 0.000 0.275 104 V C -0.112 175.906 176.094 -0.126 0.000 1.043 104 V CA -0.546 61.620 62.300 -0.223 0.000 0.925 104 V CB 0.944 32.336 31.823 -0.719 0.000 0.985 104 V HN 0.866 nan 8.190 nan 0.000 0.466 105 L N 1.009 122.172 121.223 -0.100 0.000 2.397 105 L HA 0.741 5.081 4.340 0.001 0.000 0.251 105 L C -0.132 176.727 176.870 -0.020 0.000 1.064 105 L CA -1.065 53.630 54.840 -0.242 0.000 0.859 105 L CB 1.954 43.814 42.059 -0.332 0.000 1.468 105 L HN 0.496 nan 8.230 nan 0.000 0.411 106 E N 1.097 121.223 120.200 -0.123 0.000 2.558 106 E HA 0.028 4.378 4.350 0.001 0.000 0.255 106 E C -0.772 175.834 176.600 0.011 0.000 0.968 106 E CA -0.300 56.147 56.400 0.077 0.000 0.939 106 E CB 0.743 30.413 29.700 -0.050 0.000 0.921 106 E HN 0.489 nan 8.360 nan 0.000 0.477 107 L N 6.385 127.648 121.223 0.066 0.000 2.418 107 L HA 0.192 4.532 4.340 0.001 0.000 0.274 107 L C -0.868 175.980 176.870 -0.038 0.000 1.135 107 L CA 0.609 55.461 54.840 0.021 0.000 0.870 107 L CB 0.211 42.310 42.059 0.066 0.000 1.154 107 L HN 0.550 nan 8.230 nan 0.000 0.462 108 L N 3.721 124.894 121.223 -0.084 0.000 2.341 108 L HA 0.730 5.070 4.340 0.001 0.000 0.267 108 L C 0.957 177.775 176.870 -0.087 0.000 1.022 108 L CA -0.623 54.132 54.840 -0.141 0.000 0.844 108 L CB 1.270 43.194 42.059 -0.224 0.000 1.436 108 L HN 0.700 nan 8.230 nan 0.000 0.483 109 G N -0.770 107.978 108.800 -0.085 0.000 2.543 109 G HA2 0.476 4.436 3.960 0.001 0.000 0.267 109 G HA3 0.476 4.436 3.960 0.001 0.000 0.267 109 G C -2.679 172.167 174.900 -0.089 0.000 1.406 109 G CA -1.076 43.980 45.100 -0.073 0.000 1.048 109 G HN 0.293 nan 8.290 nan 0.000 0.548 110 P HA 0.145 nan 4.420 nan 0.000 0.267 110 P C 0.303 177.514 177.300 -0.149 0.000 1.200 110 P CA -0.224 62.796 63.100 -0.133 0.000 0.772 110 P CB 0.769 32.358 31.700 -0.185 0.000 0.855 111 S N 2.164 117.810 115.700 -0.089 0.000 2.593 111 S HA 0.138 4.608 4.470 0.001 0.000 0.269 111 S C 1.365 175.917 174.600 -0.081 0.000 1.334 111 S CA -0.482 57.691 58.200 -0.046 0.000 1.015 111 S CB -0.079 63.130 63.200 0.014 0.000 0.912 111 S HN 0.331 nan 8.310 nan 0.000 0.541 112 L N 0.393 121.618 121.223 0.004 0.000 2.127 112 L HA -0.106 4.234 4.340 0.001 0.000 0.211 112 L C 2.863 179.856 176.870 0.204 0.000 1.089 112 L CA 1.837 56.708 54.840 0.051 0.000 0.757 112 L CB -0.647 41.563 42.059 0.252 0.000 0.899 112 L HN 0.841 nan 8.230 nan 0.000 0.434 113 E N 0.529 120.866 120.200 0.229 0.000 2.072 113 E HA -0.210 4.141 4.350 0.001 0.000 0.191 113 E C 1.711 178.447 176.600 0.228 0.000 0.985 113 E CA 1.467 58.042 56.400 0.290 0.000 0.801 113 E CB -0.018 29.827 29.700 0.242 0.000 0.750 113 E HN 0.328 nan 8.360 nan 0.000 0.452 114 D N -0.033 120.434 120.400 0.112 0.000 2.117 114 D HA -0.129 4.511 4.640 0.001 0.000 0.197 114 D C 2.056 178.380 176.300 0.039 0.000 0.987 114 D CA 0.928 54.962 54.000 0.057 0.000 0.829 114 D CB -0.174 40.626 40.800 -0.000 0.000 0.961 114 D HN 0.265 nan 8.370 nan 0.000 0.460 115 L N -0.283 120.930 121.223 -0.017 0.000 2.093 115 L HA -0.125 4.216 4.340 0.001 0.000 0.208 115 L C 2.335 179.395 176.870 0.315 0.000 1.085 115 L CA 0.509 55.335 54.840 -0.022 0.000 0.755 115 L CB -0.362 41.361 42.059 -0.560 0.000 0.904 115 L HN -0.063 nan 8.230 nan 0.000 0.435 116 F N 1.422 121.417 119.950 0.076 0.000 2.126 116 F HA -0.263 4.264 4.527 0.001 0.000 0.299 116 F C 2.252 177.980 175.800 -0.119 0.000 1.096 116 F CA 1.668 59.497 58.000 -0.285 0.000 1.255 116 F CB -0.347 38.425 39.000 -0.380 0.000 0.997 116 F HN 0.139 nan 8.300 nan 0.000 0.479 117 D N 0.155 120.571 120.400 0.028 0.000 2.123 117 D HA -0.182 4.459 4.640 0.001 0.000 0.196 117 D C 2.350 178.629 176.300 -0.035 0.000 0.992 117 D CA 1.151 55.122 54.000 -0.049 0.000 0.833 117 D CB -0.596 40.221 40.800 0.028 0.000 0.954 117 D HN 0.248 nan 8.370 nan 0.000 0.455 118 L N 0.202 121.445 121.223 0.035 0.000 2.127 118 L HA -0.138 4.202 4.340 0.001 0.000 0.211 118 L C 1.717 178.629 176.870 0.070 0.000 1.089 118 L CA 1.198 56.074 54.840 0.059 0.000 0.757 118 L CB -0.047 42.071 42.059 0.098 0.000 0.899 118 L HN 0.082 nan 8.230 nan 0.000 0.434 119 C N 0.209 119.559 119.300 0.084 0.000 2.492 119 C HA 0.219 4.679 4.460 0.001 0.000 0.317 119 C C 0.285 175.223 174.990 -0.087 0.000 1.347 119 C CA -0.895 58.179 59.018 0.093 0.000 1.759 119 C CB -1.626 26.319 27.740 0.342 0.000 2.127 119 C HN 0.559 nan 8.230 nan 0.000 0.579 120 D N 1.353 121.661 120.400 -0.154 0.000 2.800 120 D HA -0.198 4.442 4.640 0.001 0.000 0.232 120 D C 0.381 176.434 176.300 -0.412 0.000 1.137 120 D CA 0.703 54.575 54.000 -0.214 0.000 0.718 120 D CB -1.186 39.541 40.800 -0.122 0.000 1.084 120 D HN 0.689 nan 8.370 nan 0.000 0.432 121 R N -1.607 118.430 120.500 -0.771 0.000 3.251 121 R HA -0.191 4.150 4.340 0.001 0.000 0.249 121 R C -0.516 174.986 176.300 -1.331 0.000 0.949 121 R CA 1.319 56.429 56.100 -1.649 0.000 0.645 121 R CB -2.197 27.540 30.300 -0.938 0.000 1.065 121 R HN 0.291 nan 8.270 nan 0.000 0.452 122 T N -0.060 113.952 114.554 -0.904 0.000 3.097 122 T HA 0.514 4.864 4.350 0.001 0.000 0.332 122 T C -1.005 173.721 174.700 0.044 0.000 1.269 122 T CA -0.649 61.324 62.100 -0.212 0.000 1.076 122 T CB 1.160 69.986 68.868 -0.071 0.000 1.209 122 T HN 0.084 nan 8.240 nan 0.000 0.474 123 F N 2.244 122.351 119.950 0.262 0.000 2.458 123 F HA 0.617 5.145 4.527 0.002 0.000 0.330 123 F C 1.308 177.126 175.800 0.029 0.000 1.082 123 F CA -1.393 56.674 58.000 0.111 0.000 0.995 123 F CB 1.363 40.395 39.000 0.055 0.000 1.170 123 F HN 0.631 nan 8.300 nan 0.000 0.478 124 S N 2.016 117.814 115.700 0.163 0.000 2.572 124 S HA 0.056 4.527 4.470 0.001 0.000 0.267 124 S C 1.125 175.714 174.600 -0.019 0.000 1.361 124 S CA -0.611 57.605 58.200 0.025 0.000 1.009 124 S CB 0.483 63.620 63.200 -0.104 0.000 0.888 124 S HN 0.684 nan 8.310 nan 0.000 0.553 125 L N 1.482 122.700 121.223 -0.009 0.000 2.042 125 L HA -0.060 4.281 4.340 0.001 0.000 0.210 125 L C 2.559 179.309 176.870 -0.200 0.000 1.076 125 L CA 2.200 57.031 54.840 -0.015 0.000 0.749 125 L CB -1.071 41.114 42.059 0.211 0.000 0.893 125 L HN 0.985 nan 8.230 nan 0.000 0.432 126 K N -1.363 118.698 120.400 -0.565 0.000 2.020 126 K HA -0.221 4.100 4.320 0.001 0.000 0.212 126 K C 1.962 178.293 176.600 -0.448 0.000 1.050 126 K CA 2.243 58.009 56.287 -0.869 0.000 0.929 126 K CB -0.385 31.312 32.500 -1.339 0.000 0.714 126 K HN 0.404 nan 8.250 nan 0.000 0.443 127 T N 0.658 114.962 114.554 -0.416 0.000 2.684 127 T HA -0.131 4.219 4.350 0.001 0.000 0.267 127 T C 1.832 176.361 174.700 -0.286 0.000 1.036 127 T CA 1.604 63.472 62.100 -0.387 0.000 1.148 127 T CB -0.167 68.411 68.868 -0.483 0.000 0.863 127 T HN 0.044 nan 8.240 nan 0.000 0.436 128 V N 1.355 121.150 119.914 -0.198 0.000 2.407 128 V HA -0.109 4.011 4.120 0.001 0.000 0.248 128 V C 2.446 178.324 176.094 -0.362 0.000 1.055 128 V CA 1.413 63.624 62.300 -0.149 0.000 1.049 128 V CB -0.611 31.177 31.823 -0.058 0.000 0.662 128 V HN 0.442 nan 8.190 nan 0.000 0.455 129 L N -1.345 119.678 121.223 -0.333 0.000 2.056 129 L HA -0.178 4.162 4.340 0.001 0.000 0.207 129 L C 2.551 179.226 176.870 -0.325 0.000 1.078 129 L CA 1.627 56.266 54.840 -0.335 0.000 0.749 129 L CB -0.438 41.632 42.059 0.019 0.000 0.901 129 L HN 0.302 nan 8.230 nan 0.000 0.433 130 M N -0.455 118.893 119.600 -0.420 0.000 2.108 130 M HA -0.244 4.236 4.480 0.001 0.000 0.261 130 M C 2.311 178.555 176.300 -0.094 0.000 1.066 130 M CA 1.886 56.822 55.300 -0.608 0.000 1.107 130 M CB -0.406 31.558 32.600 -1.060 0.000 1.356 130 M HN 0.206 nan 8.290 nan 0.000 0.406 131 I N 0.058 120.593 120.570 -0.060 0.000 2.179 131 I HA -0.277 3.893 4.170 0.001 0.000 0.242 131 I C 2.703 178.780 176.117 -0.066 0.000 1.088 131 I CA 1.420 62.735 61.300 0.024 0.000 1.357 131 I CB -0.531 37.492 38.000 0.037 0.000 1.051 131 I HN 0.259 nan 8.210 nan 0.000 0.409 132 A N 0.807 123.408 122.820 -0.366 0.000 1.898 132 A HA -0.134 4.186 4.320 0.001 0.000 0.216 132 A C 2.273 179.800 177.584 -0.096 0.000 1.181 132 A CA 1.316 52.960 52.037 -0.655 0.000 0.620 132 A CB -0.786 17.253 19.000 -1.602 0.000 0.819 132 A HN 0.341 nan 8.150 nan 0.000 0.442 133 I N -0.353 120.200 120.570 -0.028 0.000 2.127 133 I HA -0.366 3.804 4.170 0.001 0.000 0.241 133 I C 2.833 178.999 176.117 0.081 0.000 1.075 133 I CA 1.849 63.200 61.300 0.085 0.000 1.334 133 I CB -0.439 37.612 38.000 0.084 0.000 1.040 133 I HN 0.422 nan 8.210 nan 0.000 0.405 134 Q N 0.136 119.994 119.800 0.096 0.000 2.096 134 Q HA -0.188 4.153 4.340 0.001 0.000 0.204 134 Q C 2.352 178.398 176.000 0.076 0.000 0.982 134 Q CA 1.418 57.275 55.803 0.090 0.000 0.850 134 Q CB -0.103 28.730 28.738 0.158 0.000 0.901 134 Q HN 0.550 nan 8.270 nan 0.000 0.422 135 L N -0.096 121.180 121.223 0.088 0.000 2.179 135 L HA -0.087 4.253 4.340 0.001 0.000 0.208 135 L C 2.193 179.145 176.870 0.137 0.000 1.096 135 L CA 0.512 55.393 54.840 0.068 0.000 0.779 135 L CB -0.242 41.806 42.059 -0.018 0.000 0.922 135 L HN 0.269 nan 8.230 nan 0.000 0.443 136 I N -0.528 120.180 120.570 0.230 0.000 2.208 136 I HA -0.282 3.888 4.170 0.001 0.000 0.245 136 I C 2.555 178.761 176.117 0.148 0.000 1.097 136 I CA 1.167 62.632 61.300 0.274 0.000 1.363 136 I CB -0.208 37.997 38.000 0.341 0.000 1.051 136 I HN 0.160 nan 8.210 nan 0.000 0.413 137 S N 0.186 115.937 115.700 0.085 0.000 2.383 137 S HA -0.106 4.364 4.470 0.001 0.000 0.227 137 S C 2.080 176.683 174.600 0.006 0.000 1.026 137 S CA 0.877 59.087 58.200 0.016 0.000 0.981 137 S CB -0.172 63.031 63.200 0.006 0.000 0.818 137 S HN 0.284 nan 8.310 nan 0.000 0.472 138 R N 0.957 121.475 120.500 0.030 0.000 2.073 138 R HA 0.129 4.469 4.340 0.001 0.000 0.234 138 R C 2.199 178.514 176.300 0.026 0.000 1.134 138 R CA 1.240 57.371 56.100 0.053 0.000 0.952 138 R CB -1.019 29.329 30.300 0.080 0.000 0.850 138 R HN 0.348 nan 8.270 nan 0.000 0.433 139 M N 0.917 120.486 119.600 -0.052 0.000 2.132 139 M HA -0.106 4.374 4.480 0.001 0.000 0.263 139 M C 1.969 177.966 176.300 -0.504 0.000 1.065 139 M CA 1.619 56.772 55.300 -0.245 0.000 1.122 139 M CB -0.435 32.087 32.600 -0.130 0.000 1.365 139 M HN 0.196 nan 8.290 nan 0.000 0.411 140 E N -1.495 118.453 120.200 -0.420 0.000 2.097 140 E HA -0.292 4.058 4.350 0.001 0.000 0.196 140 E C 2.046 178.449 176.600 -0.329 0.000 1.000 140 E CA 1.686 57.643 56.400 -0.738 0.000 0.804 140 E CB -0.391 28.774 29.700 -0.892 0.000 0.740 140 E HN 0.624 nan 8.360 nan 0.000 0.454 141 Y N 0.727 120.888 120.300 -0.231 0.000 2.114 141 Y HA -0.259 4.291 4.550 0.001 0.000 0.284 141 Y C 2.163 178.029 175.900 -0.056 0.000 1.143 141 Y CA 1.788 59.820 58.100 -0.114 0.000 1.135 141 Y CB -0.448 37.969 38.460 -0.071 0.000 0.980 141 Y HN -0.092 nan 8.280 nan 0.000 0.499 142 V N 0.516 120.446 119.914 0.026 0.000 2.252 142 V HA -0.423 3.697 4.120 0.001 0.000 0.249 142 V C 2.165 178.309 176.094 0.083 0.000 1.056 142 V CA 2.590 64.920 62.300 0.049 0.000 1.022 142 V CB -1.022 30.906 31.823 0.176 0.000 0.641 142 V HN 0.580 nan 8.190 nan 0.000 0.445 143 H N 0.301 119.386 119.070 0.025 0.000 2.422 143 H HA -0.128 4.428 4.556 0.001 0.000 0.298 143 H C 2.436 177.835 175.328 0.117 0.000 1.098 143 H CA 1.256 57.374 56.048 0.117 0.000 1.315 143 H CB -0.018 29.782 29.762 0.063 0.000 1.382 143 H HN 0.616 nan 8.280 nan 0.000 0.523 144 S N 0.466 116.183 115.700 0.029 0.000 2.481 144 S HA -0.034 4.436 4.470 0.001 0.000 0.231 144 S C 1.537 176.055 174.600 -0.136 0.000 0.996 144 S CA 0.573 58.733 58.200 -0.066 0.000 0.942 144 S CB 0.169 63.265 63.200 -0.174 0.000 0.768 144 S HN 0.163 nan 8.310 nan 0.000 0.520 145 K N 1.442 121.729 120.400 -0.189 0.000 2.446 145 K HA 0.273 4.593 4.320 0.001 0.000 0.203 145 K C -0.157 176.387 176.600 -0.093 0.000 1.027 145 K CA -0.119 56.055 56.287 -0.188 0.000 1.166 145 K CB -0.414 31.916 32.500 -0.284 0.000 0.869 145 K HN 0.327 nan 8.250 nan 0.000 0.504 146 N N 0.294 118.965 118.700 -0.049 0.000 2.782 146 N HA -0.181 4.560 4.740 0.001 0.000 0.251 146 N C -0.847 174.597 175.510 -0.110 0.000 1.101 146 N CA 0.648 53.545 53.050 -0.255 0.000 0.764 146 N CB -1.643 36.656 38.487 -0.313 0.000 1.122 146 N HN 0.238 nan 8.380 nan 0.000 0.561 147 L N 0.877 122.221 121.223 0.201 0.000 2.334 147 L HA 0.631 4.971 4.340 0.001 0.000 0.276 147 L C 0.906 178.006 176.870 0.383 0.000 1.014 147 L CA -1.115 53.844 54.840 0.198 0.000 0.815 147 L CB 1.507 43.578 42.059 0.021 0.000 1.268 147 L HN 0.087 nan 8.230 nan 0.000 0.428 148 I N -1.500 119.208 120.570 0.229 0.000 2.577 148 I HA 0.290 4.460 4.170 0.001 0.000 0.305 148 I C 0.086 176.277 176.117 0.123 0.000 0.986 148 I CA -0.562 60.822 61.300 0.141 0.000 1.189 148 I CB 1.393 39.357 38.000 -0.060 0.000 1.355 148 I HN 0.571 nan 8.210 nan 0.000 0.476 149 Y N 3.693 124.019 120.300 0.044 0.000 2.239 149 Y HA 0.212 4.762 4.550 0.000 0.000 0.293 149 Y C 1.415 177.241 175.900 -0.123 0.000 1.126 149 Y CA 0.891 58.955 58.100 -0.061 0.000 1.128 149 Y CB 0.220 38.649 38.460 -0.052 0.000 1.066 149 Y HN 0.722 nan 8.280 nan 0.000 0.516 150 R N -0.034 120.374 120.500 -0.153 0.000 3.989 150 R HA -0.229 4.111 4.340 0.001 0.000 0.377 150 R C -0.737 175.371 176.300 -0.321 0.000 1.158 150 R CA 1.070 57.054 56.100 -0.192 0.000 1.035 150 R CB -2.238 27.959 30.300 -0.171 0.000 1.557 150 R HN 0.383 nan 8.270 nan 0.000 0.551 151 D N 0.218 120.260 120.400 -0.596 0.000 2.992 151 D HA 0.163 4.803 4.640 0.001 0.000 0.372 151 D C -0.609 175.655 176.300 -0.061 0.000 1.374 151 D CA -0.211 53.530 54.000 -0.432 0.000 0.769 151 D CB 0.811 41.241 40.800 -0.618 0.000 1.215 151 D HN -0.016 nan 8.370 nan 0.000 0.473 152 V N 2.630 122.673 119.914 0.215 0.000 2.493 152 V HA 0.183 4.303 4.120 0.001 0.000 0.292 152 V C 0.399 176.553 176.094 0.100 0.000 1.016 152 V CA 0.694 63.188 62.300 0.324 0.000 1.097 152 V CB 0.133 32.109 31.823 0.256 0.000 0.947 152 V HN 0.344 nan 8.190 nan 0.000 0.479 153 K N 4.620 125.039 120.400 0.033 0.000 2.587 153 K HA 0.473 4.794 4.320 0.001 0.000 0.276 153 K C -2.888 173.669 176.600 -0.072 0.000 0.956 153 K CA -1.583 54.534 56.287 -0.283 0.000 0.857 153 K CB 1.648 34.125 32.500 -0.038 0.000 1.431 153 K HN 0.101 nan 8.250 nan 0.000 0.420 154 P HA -0.133 nan 4.420 nan 0.000 0.220 154 P C 0.262 177.685 177.300 0.205 0.000 1.148 154 P CA 1.172 64.394 63.100 0.203 0.000 0.803 154 P CB 0.152 32.011 31.700 0.265 0.000 0.782 155 E N -0.743 119.507 120.200 0.083 0.000 2.338 155 E HA -0.090 4.261 4.350 0.001 0.000 0.197 155 E C 1.126 177.697 176.600 -0.048 0.000 1.007 155 E CA 0.701 57.125 56.400 0.040 0.000 0.849 155 E CB -0.669 29.055 29.700 0.039 0.000 0.774 155 E HN 0.229 nan 8.360 nan 0.000 0.506 156 N N -0.512 118.089 118.700 -0.167 0.000 2.230 156 N HA 0.103 4.843 4.740 0.001 0.000 0.202 156 N C -0.995 174.117 175.510 -0.663 0.000 1.119 156 N CA 0.126 52.940 53.050 -0.393 0.000 0.851 156 N CB 0.420 38.641 38.487 -0.442 0.000 0.990 156 N HN 0.035 nan 8.380 nan 0.000 0.497 157 F N 1.101 121.060 119.950 0.015 0.000 2.445 157 F HA 0.469 4.996 4.527 0.000 0.000 0.348 157 F C -0.126 175.683 175.800 0.015 0.000 1.125 157 F CA -0.821 57.197 58.000 0.029 0.000 0.983 157 F CB 1.363 40.396 39.000 0.055 0.000 1.198 157 F HN -0.348 nan 8.300 nan 0.000 0.436 158 L N 4.977 126.298 121.223 0.163 0.000 2.346 158 L HA 0.633 4.974 4.340 0.001 0.000 0.274 158 L C 0.187 177.140 176.870 0.139 0.000 1.007 158 L CA -1.262 53.619 54.840 0.068 0.000 0.818 158 L CB 2.010 44.069 42.059 -0.002 0.000 1.284 158 L HN 0.579 nan 8.230 nan 0.000 0.424 159 I N -0.698 119.880 120.570 0.012 0.000 3.138 159 I HA 0.526 4.696 4.170 0.001 0.000 0.288 159 I C 0.889 177.072 176.117 0.110 0.000 1.148 159 I CA -0.203 61.151 61.300 0.090 0.000 1.315 159 I CB 0.508 38.483 38.000 -0.042 0.000 1.426 159 I HN 0.605 nan 8.210 nan 0.000 0.615 160 G N 2.239 111.155 108.800 0.194 0.000 2.588 160 G HA2 0.299 4.259 3.960 0.001 0.000 0.278 160 G HA3 0.299 4.259 3.960 0.001 0.000 0.278 160 G C -0.277 174.635 174.900 0.019 0.000 1.307 160 G CA -0.953 44.189 45.100 0.070 0.000 1.016 160 G HN 0.730 nan 8.290 nan 0.000 0.503 161 R N 0.837 121.338 120.500 0.002 0.000 2.370 161 R HA 0.159 4.499 4.340 0.001 0.000 0.309 161 R C -2.193 174.121 176.300 0.024 0.000 1.059 161 R CA -1.092 55.009 56.100 0.002 0.000 0.981 161 R CB 0.495 30.799 30.300 0.006 0.000 0.972 161 R HN 0.231 nan 8.270 nan 0.000 0.437 162 P HA -0.184 nan 4.420 nan 0.000 0.259 162 P C 0.696 178.016 177.300 0.034 0.000 1.155 162 P CA 1.493 64.614 63.100 0.035 0.000 0.759 162 P CB 0.431 32.144 31.700 0.020 0.000 0.753 163 G N 2.173 110.999 108.800 0.044 0.000 2.299 163 G HA2 -0.269 3.691 3.960 0.001 0.000 0.237 163 G HA3 -0.269 3.691 3.960 0.001 0.000 0.237 163 G C 0.545 175.468 174.900 0.038 0.000 1.027 163 G CA -0.078 45.045 45.100 0.038 0.000 0.619 163 G HN 0.681 nan 8.290 nan 0.000 0.513 164 N N 1.041 119.765 118.700 0.041 0.000 2.424 164 N HA 0.414 5.154 4.740 0.001 0.000 0.257 164 N C 1.722 177.254 175.510 0.038 0.000 1.250 164 N CA 0.816 53.892 53.050 0.042 0.000 0.946 164 N CB 0.662 39.178 38.487 0.047 0.000 1.175 164 N HN 0.512 nan 8.380 nan 0.000 0.477 165 K N 0.162 120.583 120.400 0.034 0.000 2.442 165 K HA -0.089 4.232 4.320 0.001 0.000 0.198 165 K C 1.514 178.122 176.600 0.013 0.000 1.044 165 K CA 1.951 58.250 56.287 0.020 0.000 0.948 165 K CB -1.052 31.461 32.500 0.022 0.000 0.762 165 K HN 0.816 nan 8.250 nan 0.000 0.472 166 T N -2.274 112.310 114.554 0.049 0.000 3.132 166 T HA 0.044 4.394 4.350 0.001 0.000 0.274 166 T C 1.699 176.477 174.700 0.130 0.000 1.011 166 T CA 0.347 62.498 62.100 0.086 0.000 0.899 166 T CB 0.222 69.209 68.868 0.199 0.000 1.089 166 T HN 0.638 nan 8.240 nan 0.000 0.543 167 Q N 1.928 121.780 119.800 0.087 0.000 2.197 167 Q HA -0.276 4.065 4.340 0.001 0.000 0.207 167 Q C 2.169 178.266 176.000 0.161 0.000 0.984 167 Q CA 1.651 57.523 55.803 0.115 0.000 0.869 167 Q CB -0.520 28.279 28.738 0.101 0.000 0.906 167 Q HN 0.657 nan 8.270 nan 0.000 0.426 168 Q N 1.065 120.905 119.800 0.068 0.000 2.297 168 Q HA 0.021 4.361 4.340 0.001 0.000 0.204 168 Q C 0.413 176.486 176.000 0.121 0.000 0.962 168 Q CA 0.623 56.466 55.803 0.066 0.000 0.879 168 Q CB -0.171 28.217 28.738 -0.583 0.000 0.947 168 Q HN 0.283 nan 8.270 nan 0.000 0.462 169 V N 3.491 123.417 119.914 0.019 0.000 2.555 169 V HA 0.093 4.213 4.120 0.001 0.000 0.286 169 V C 0.534 176.642 176.094 0.024 0.000 1.044 169 V CA -0.498 61.791 62.300 -0.018 0.000 1.026 169 V CB 0.933 32.621 31.823 -0.226 0.000 0.981 169 V HN 0.211 nan 8.190 nan 0.000 0.480 170 I N 5.088 125.708 120.570 0.085 0.000 2.337 170 I HA 0.297 4.467 4.170 0.001 0.000 0.291 170 I C 0.268 176.407 176.117 0.036 0.000 1.046 170 I CA -0.027 61.349 61.300 0.128 0.000 1.324 170 I CB -0.054 38.047 38.000 0.168 0.000 1.409 170 I HN 0.641 nan 8.210 nan 0.000 0.494 171 H N 5.470 124.630 119.070 0.151 0.000 2.496 171 H HA 0.549 5.106 4.556 0.001 0.000 0.342 171 H C -0.121 175.326 175.328 0.198 0.000 1.170 171 H CA -0.556 55.578 56.048 0.143 0.000 1.274 171 H CB 2.129 31.947 29.762 0.093 0.000 1.538 171 H HN 0.579 nan 8.280 nan 0.000 0.542 172 I N 2.419 123.159 120.570 0.283 0.000 2.377 172 I HA 0.446 4.617 4.170 0.001 0.000 0.293 172 I C -1.124 175.068 176.117 0.125 0.000 0.987 172 I CA -0.515 60.821 61.300 0.061 0.000 1.185 172 I CB 0.570 38.570 38.000 0.001 0.000 1.341 172 I HN 0.514 nan 8.210 nan 0.000 0.455 173 I N 6.277 126.781 120.570 -0.110 0.000 2.969 173 I HA 0.412 4.582 4.170 0.001 0.000 0.307 173 I C -1.367 174.697 176.117 -0.088 0.000 1.149 173 I CA -0.278 61.079 61.300 0.094 0.000 1.008 173 I CB 1.690 39.728 38.000 0.064 0.000 1.232 173 I HN 0.706 nan 8.210 nan 0.000 0.435 174 D N 4.306 124.763 120.400 0.094 0.000 4.248 174 D HA -0.195 4.445 4.640 0.001 0.000 0.248 174 D C -0.725 175.404 176.300 -0.286 0.000 1.056 174 D CA 0.665 54.641 54.000 -0.039 0.000 1.191 174 D CB -0.626 40.087 40.800 -0.145 0.000 0.870 174 D HN 0.372 nan 8.370 nan 0.000 0.410 175 F N 0.907 120.808 119.950 -0.081 0.000 2.668 175 F HA 0.401 4.929 4.527 0.001 0.000 0.297 175 F C 2.100 177.883 175.800 -0.029 0.000 1.124 175 F CA 0.377 58.288 58.000 -0.149 0.000 1.353 175 F CB 0.140 38.961 39.000 -0.297 0.000 0.992 175 F HN 0.395 nan 8.300 nan 0.000 0.524 176 A N 0.059 122.928 122.820 0.080 0.000 1.933 176 A HA -0.113 4.208 4.320 0.001 0.000 0.218 176 A C 1.926 179.558 177.584 0.080 0.000 1.175 176 A CA 1.407 53.521 52.037 0.128 0.000 0.628 176 A CB -0.605 18.445 19.000 0.085 0.000 0.814 176 A HN 0.447 nan 8.150 nan 0.000 0.444 177 L N -0.611 120.558 121.223 -0.091 0.000 2.611 177 L HA 0.263 4.603 4.340 0.001 0.000 0.229 177 L C 1.264 178.014 176.870 -0.201 0.000 1.137 177 L CA -0.184 54.576 54.840 -0.134 0.000 0.901 177 L CB -0.443 41.492 42.059 -0.207 0.000 1.098 177 L HN 0.373 nan 8.230 nan 0.000 0.456 178 A N 0.997 123.654 122.820 -0.272 0.000 2.366 178 A HA 0.398 4.719 4.320 0.001 0.000 0.250 178 A C 0.101 177.399 177.584 -0.477 0.000 1.099 178 A CA 0.134 51.882 52.037 -0.483 0.000 0.794 178 A CB 0.561 19.155 19.000 -0.677 0.000 1.056 178 A HN 0.232 nan 8.150 nan 0.000 0.499 179 K N 0.102 120.264 120.400 -0.396 0.000 2.542 179 K HA 0.265 4.586 4.320 0.001 0.000 0.259 179 K C -1.164 175.398 176.600 -0.063 0.000 0.932 179 K CA -0.376 55.843 56.287 -0.115 0.000 0.820 179 K CB 1.486 33.979 32.500 -0.011 0.000 1.345 179 K HN 0.780 nan 8.250 nan 0.000 0.432 180 E N 3.341 123.573 120.200 0.054 0.000 2.265 180 E HA -0.019 4.332 4.350 0.001 0.000 0.272 180 E C -0.144 176.431 176.600 -0.041 0.000 1.067 180 E CA 0.129 56.532 56.400 0.004 0.000 0.900 180 E CB 0.287 30.000 29.700 0.022 0.000 1.017 180 E HN 0.502 nan 8.360 nan 0.000 0.431 181 Y N 2.925 123.133 120.300 -0.155 0.000 2.478 181 Y HA 0.262 4.812 4.550 0.001 0.000 0.261 181 Y C 0.181 175.868 175.900 -0.353 0.000 1.127 181 Y CA -0.325 57.598 58.100 -0.295 0.000 1.288 181 Y CB 0.558 38.767 38.460 -0.417 0.000 1.084 181 Y HN 0.189 nan 8.280 nan 0.000 0.530 182 I N 2.985 123.073 120.570 -0.802 0.000 2.330 182 I HA 0.132 4.303 4.170 0.001 0.000 0.289 182 I C -0.362 175.616 176.117 -0.231 0.000 1.001 182 I CA -1.052 59.964 61.300 -0.474 0.000 1.193 182 I CB 0.821 38.528 38.000 -0.490 0.000 1.345 182 I HN 0.213 nan 8.210 nan 0.000 0.461 183 D N 9.644 129.977 120.400 -0.112 0.000 2.401 183 D HA 0.086 4.727 4.640 0.001 0.000 0.254 183 D C -1.471 174.799 176.300 -0.050 0.000 1.192 183 D CA -1.233 52.737 54.000 -0.050 0.000 0.885 183 D CB 1.989 42.789 40.800 -0.000 0.000 1.147 183 D HN 0.272 nan 8.370 nan 0.000 0.478 184 P HA -0.118 nan 4.420 nan 0.000 0.220 184 P C 1.066 178.350 177.300 -0.027 0.000 1.148 184 P CA 0.704 63.778 63.100 -0.043 0.000 0.803 184 P CB 0.403 32.081 31.700 -0.037 0.000 0.782 185 E N 0.162 120.352 120.200 -0.017 0.000 2.007 185 E HA -0.145 4.205 4.350 0.001 0.000 0.194 185 E C 2.289 178.886 176.600 -0.005 0.000 0.999 185 E CA 2.219 58.614 56.400 -0.009 0.000 0.811 185 E CB -2.096 27.603 29.700 -0.002 0.000 0.762 185 E HN 0.613 nan 8.360 nan 0.000 0.450 186 T N -2.599 111.955 114.554 0.000 0.000 3.054 186 T HA 0.029 4.379 4.350 0.001 0.000 0.259 186 T C 1.226 175.927 174.700 0.002 0.000 1.092 186 T CA 0.780 62.884 62.100 0.008 0.000 1.121 186 T CB -0.132 68.750 68.868 0.024 0.000 0.912 186 T HN 0.105 nan 8.240 nan 0.000 0.489 187 K N 0.269 120.661 120.400 -0.013 0.000 3.130 187 K HA -0.143 4.178 4.320 0.001 0.000 0.282 187 K C -0.108 176.492 176.600 -0.001 0.000 1.145 187 K CA 1.369 57.642 56.287 -0.023 0.000 0.831 187 K CB -2.415 30.073 32.500 -0.020 0.000 1.226 187 K HN 0.823 nan 8.250 nan 0.000 0.478 188 K N 0.476 120.892 120.400 0.027 0.000 2.123 188 K HA 0.353 4.674 4.320 0.001 0.000 0.259 188 K C 0.239 176.913 176.600 0.123 0.000 0.960 188 K CA -0.990 55.348 56.287 0.085 0.000 0.872 188 K CB 0.847 33.407 32.500 0.099 0.000 1.079 188 K HN 0.278 nan 8.250 nan 0.000 0.440 189 H N 3.496 122.634 119.070 0.113 0.000 3.064 189 H HA -0.052 4.504 4.556 0.001 0.000 0.329 189 H C 0.132 175.608 175.328 0.247 0.000 1.020 189 H CA 0.184 56.346 56.048 0.191 0.000 1.402 189 H CB 0.294 30.264 29.762 0.348 0.000 1.379 189 H HN 0.542 nan 8.280 nan 0.000 0.594 190 I N 4.147 124.851 120.570 0.223 0.000 2.932 190 I HA 0.091 4.261 4.170 0.001 0.000 0.295 190 I C -2.202 174.275 176.117 0.599 0.000 1.227 190 I CA -1.514 59.972 61.300 0.310 0.000 1.429 190 I CB 0.066 38.175 38.000 0.181 0.000 1.339 190 I HN 0.371 nan 8.210 nan 0.000 0.589 191 P HA 0.001 nan 4.420 nan 0.000 0.272 191 P C -1.035 176.382 177.300 0.196 0.000 1.230 191 P CA 0.021 63.374 63.100 0.421 0.000 0.788 191 P CB 0.344 32.183 31.700 0.230 0.000 0.949 192 Y N 3.047 123.256 120.300 -0.153 0.000 2.511 192 Y HA 0.165 4.715 4.550 0.001 0.000 0.332 192 Y C 0.910 176.598 175.900 -0.354 0.000 1.177 192 Y CA 0.610 58.223 58.100 -0.813 0.000 1.422 192 Y CB 0.404 38.459 38.460 -0.676 0.000 1.271 192 Y HN 0.445 nan 8.280 nan 0.000 0.550 193 R N 3.307 123.154 120.500 -1.087 0.000 2.747 193 R HA 0.609 4.949 4.340 0.001 0.000 0.272 193 R C -1.400 174.362 176.300 -0.896 0.000 1.032 193 R CA -1.145 54.500 56.100 -0.757 0.000 0.896 193 R CB 1.678 31.805 30.300 -0.289 0.000 1.253 193 R HN 0.592 nan 8.270 nan 0.000 0.461 194 E N -0.430 119.481 120.200 -0.482 0.000 2.493 194 E HA 0.351 4.702 4.350 0.001 0.000 0.243 194 E C -0.772 175.715 176.600 -0.188 0.000 0.875 194 E CA -1.179 54.981 56.400 -0.400 0.000 0.872 194 E CB 0.729 30.188 29.700 -0.401 0.000 1.476 194 E HN 0.704 nan 8.360 nan 0.000 0.394 195 H N -0.302 118.684 119.070 -0.140 0.000 2.791 195 H HA -0.105 4.451 4.556 0.001 0.000 0.302 195 H C -0.813 174.451 175.328 -0.107 0.000 1.198 195 H CA 0.584 56.571 56.048 -0.103 0.000 1.145 195 H CB -1.245 28.468 29.762 -0.082 0.000 1.385 195 H HN 0.140 nan 8.280 nan 0.000 0.409 196 K N 1.732 122.089 120.400 -0.070 0.000 2.211 196 K HA 0.269 4.590 4.320 0.001 0.000 0.275 196 K C 0.746 177.288 176.600 -0.095 0.000 1.024 196 K CA -0.191 56.047 56.287 -0.082 0.000 0.887 196 K CB 1.519 33.950 32.500 -0.117 0.000 1.084 196 K HN 0.341 nan 8.250 nan 0.000 0.463 197 S N 2.994 118.646 115.700 -0.080 0.000 2.568 197 S HA 0.182 4.652 4.470 0.001 0.000 0.282 197 S C 0.596 175.097 174.600 -0.165 0.000 1.338 197 S CA -0.716 57.420 58.200 -0.106 0.000 1.045 197 S CB 0.299 63.458 63.200 -0.069 0.000 0.873 197 S HN 0.415 nan 8.310 nan 0.000 0.516 198 L N 2.588 123.651 121.223 -0.266 0.000 2.410 198 L HA 0.246 4.586 4.340 0.001 0.000 0.273 198 L C 0.490 177.193 176.870 -0.278 0.000 1.152 198 L CA -0.128 54.484 54.840 -0.380 0.000 0.855 198 L CB 0.172 41.770 42.059 -0.767 0.000 1.129 198 L HN 0.720 nan 8.230 nan 0.000 0.463 199 T N 2.460 116.886 114.554 -0.215 0.000 2.771 199 T HA 0.681 5.031 4.350 0.001 0.000 0.281 199 T C 0.358 174.980 174.700 -0.130 0.000 0.982 199 T CA 0.197 62.211 62.100 -0.144 0.000 0.978 199 T CB 1.682 70.479 68.868 -0.118 0.000 0.930 199 T HN 1.019 nan 8.240 nan 0.000 0.447 200 G N 2.630 111.382 108.800 -0.079 0.000 2.409 200 G HA2 -0.029 3.932 3.960 0.001 0.000 0.421 200 G HA3 -0.029 3.932 3.960 0.001 0.000 0.421 200 G C -0.586 174.348 174.900 0.055 0.000 1.259 200 G CA -0.971 44.108 45.100 -0.035 0.000 1.011 200 G HN 0.742 nan 8.290 nan 0.000 0.497 201 T N 1.228 115.846 114.554 0.107 0.000 2.806 201 T HA 0.572 4.923 4.350 0.001 0.000 0.290 201 T C 1.742 176.530 174.700 0.147 0.000 0.966 201 T CA 0.902 63.094 62.100 0.154 0.000 1.060 201 T CB 1.443 70.448 68.868 0.228 0.000 0.927 201 T HN 1.701 nan 8.240 nan 0.000 0.485 202 A N 3.469 126.390 122.820 0.169 0.000 1.917 202 A HA -0.165 4.156 4.320 0.001 0.000 0.219 202 A C 2.298 179.919 177.584 0.062 0.000 1.182 202 A CA 1.571 53.720 52.037 0.186 0.000 0.633 202 A CB -0.514 18.477 19.000 -0.014 0.000 0.819 202 A HN 0.827 nan 8.150 nan 0.000 0.448 203 R N -1.969 118.460 120.500 -0.119 0.000 2.096 203 R HA -0.166 4.175 4.340 0.001 0.000 0.235 203 R C 1.418 177.539 176.300 -0.298 0.000 1.127 203 R CA 1.941 57.873 56.100 -0.280 0.000 0.968 203 R CB -0.220 29.605 30.300 -0.792 0.000 0.861 203 R HN 0.671 nan 8.270 nan 0.000 0.440 204 Y N -0.183 120.208 120.300 0.151 0.000 2.481 204 Y HA 0.160 4.710 4.550 0.001 0.000 0.258 204 Y C 0.913 176.998 175.900 0.309 0.000 1.103 204 Y CA -0.401 57.821 58.100 0.202 0.000 1.287 204 Y CB -0.104 38.394 38.460 0.063 0.000 1.108 204 Y HN 0.038 nan 8.280 nan 0.000 0.529 205 M N 0.926 120.681 119.600 0.257 0.000 2.252 205 M HA 0.201 4.681 4.480 0.001 0.000 0.333 205 M C 0.730 177.182 176.300 0.253 0.000 1.111 205 M CA -0.136 55.257 55.300 0.154 0.000 1.140 205 M CB 0.550 33.102 32.600 -0.081 0.000 1.538 205 M HN 0.195 nan 8.290 nan 0.000 0.448 206 S N 2.966 118.768 115.700 0.169 0.000 2.566 206 S HA 0.121 4.592 4.470 0.001 0.000 0.280 206 S C 0.952 175.672 174.600 0.201 0.000 1.343 206 S CA -0.521 57.781 58.200 0.170 0.000 1.036 206 S CB 0.299 63.531 63.200 0.053 0.000 0.866 206 S HN 0.805 nan 8.310 nan 0.000 0.526 207 I N 1.721 122.401 120.570 0.184 0.000 2.163 207 I HA -0.227 3.943 4.170 0.001 0.000 0.243 207 I C 2.216 178.392 176.117 0.099 0.000 1.085 207 I CA 1.381 62.754 61.300 0.122 0.000 1.347 207 I CB -0.641 37.381 38.000 0.036 0.000 1.044 207 I HN 0.666 nan 8.210 nan 0.000 0.408 208 N N 0.412 119.148 118.700 0.060 0.000 2.223 208 N HA -0.135 4.605 4.740 0.001 0.000 0.185 208 N C 1.809 177.319 175.510 0.000 0.000 1.016 208 N CA 1.671 54.743 53.050 0.036 0.000 0.863 208 N CB -0.564 37.955 38.487 0.052 0.000 0.983 208 N HN 0.348 nan 8.380 nan 0.000 0.429 209 T N 0.713 115.254 114.554 -0.022 0.000 2.684 209 T HA -0.122 4.228 4.350 0.001 0.000 0.267 209 T C 1.560 176.156 174.700 -0.174 0.000 1.036 209 T CA 1.002 63.033 62.100 -0.113 0.000 1.148 209 T CB -0.361 68.413 68.868 -0.157 0.000 0.863 209 T HN 0.386 nan 8.240 nan 0.000 0.436 210 H N 0.859 119.871 119.070 -0.097 0.000 2.426 210 H HA 0.019 4.576 4.556 0.000 0.000 0.298 210 H C 1.940 177.204 175.328 -0.108 0.000 1.107 210 H CA 1.000 56.982 56.048 -0.109 0.000 1.298 210 H CB -0.314 29.395 29.762 -0.088 0.000 1.377 210 H HN 0.316 nan 8.280 nan 0.000 0.519 211 L N -0.098 121.138 121.223 0.021 0.000 2.650 211 L HA 0.057 4.397 4.340 0.001 0.000 0.235 211 L C 1.475 178.282 176.870 -0.105 0.000 1.149 211 L CA 0.473 55.293 54.840 -0.034 0.000 0.887 211 L CB -0.025 42.022 42.059 -0.021 0.000 1.021 211 L HN 0.356 nan 8.230 nan 0.000 0.441 212 G N 0.456 109.179 108.800 -0.129 0.000 2.153 212 G HA2 -0.293 3.667 3.960 0.001 0.000 0.252 212 G HA3 -0.293 3.667 3.960 0.001 0.000 0.252 212 G C 0.253 175.032 174.900 -0.201 0.000 0.994 212 G CA 0.043 45.042 45.100 -0.169 0.000 0.698 212 G HN 0.407 nan 8.290 nan 0.000 0.521 213 K N 0.269 120.563 120.400 -0.177 0.000 2.237 213 K HA 0.386 4.706 4.320 0.001 0.000 0.270 213 K C 0.526 176.998 176.600 -0.212 0.000 1.015 213 K CA -0.630 55.508 56.287 -0.249 0.000 0.949 213 K CB 0.842 33.272 32.500 -0.116 0.000 0.976 213 K HN 0.232 nan 8.250 nan 0.000 0.472 214 E N 2.512 122.516 120.200 -0.325 0.000 2.652 214 E HA -0.143 4.208 4.350 0.001 0.000 0.255 214 E C -0.711 175.956 176.600 0.111 0.000 0.952 214 E CA 0.810 57.128 56.400 -0.137 0.000 0.947 214 E CB 0.355 29.922 29.700 -0.222 0.000 0.912 214 E HN 0.216 nan 8.360 nan 0.000 0.489 215 Q N 2.268 122.127 119.800 0.099 0.000 2.299 215 Q HA 0.417 4.757 4.340 0.001 0.000 0.246 215 Q C -0.268 175.792 176.000 0.101 0.000 0.935 215 Q CA -0.260 55.598 55.803 0.093 0.000 0.887 215 Q CB 1.454 30.192 28.738 0.001 0.000 1.223 215 Q HN 0.745 nan 8.270 nan 0.000 0.439 216 S N 0.631 116.300 115.700 -0.051 0.000 2.998 216 S HA 0.412 4.883 4.470 0.001 0.000 0.323 216 S C 0.520 174.902 174.600 -0.364 0.000 1.141 216 S CA -0.949 57.056 58.200 -0.325 0.000 0.873 216 S CB 0.969 63.744 63.200 -0.707 0.000 1.315 216 S HN 0.637 nan 8.310 nan 0.000 0.637 217 R N 1.096 121.242 120.500 -0.591 0.000 2.081 217 R HA -0.075 4.265 4.340 0.001 0.000 0.235 217 R C 2.650 178.843 176.300 -0.179 0.000 1.131 217 R CA 1.768 57.477 56.100 -0.653 0.000 0.960 217 R CB -0.550 29.255 30.300 -0.825 0.000 0.856 217 R HN 0.756 nan 8.270 nan 0.000 0.436 218 R N 0.980 121.369 120.500 -0.185 0.000 2.133 218 R HA -0.181 4.160 4.340 0.001 0.000 0.247 218 R C 1.045 177.319 176.300 -0.044 0.000 1.151 218 R CA 2.107 58.141 56.100 -0.111 0.000 0.971 218 R CB -0.603 29.612 30.300 -0.141 0.000 0.866 218 R HN 0.221 nan 8.270 nan 0.000 0.447 219 D N 0.908 121.286 120.400 -0.036 0.000 2.149 219 D HA -0.109 4.532 4.640 0.001 0.000 0.201 219 D C 1.339 177.666 176.300 0.045 0.000 0.972 219 D CA 1.146 55.147 54.000 0.001 0.000 0.835 219 D CB -0.243 40.559 40.800 0.002 0.000 0.966 219 D HN 0.313 nan 8.370 nan 0.000 0.476 220 D N 0.797 121.255 120.400 0.097 0.000 2.117 220 D HA -0.083 4.558 4.640 0.001 0.000 0.197 220 D C 2.396 178.788 176.300 0.153 0.000 0.987 220 D CA 0.385 54.493 54.000 0.180 0.000 0.829 220 D CB -0.210 40.782 40.800 0.320 0.000 0.961 220 D HN 0.246 nan 8.370 nan 0.000 0.460 221 L N 0.571 121.890 121.223 0.160 0.000 2.093 221 L HA -0.107 4.233 4.340 0.001 0.000 0.208 221 L C 2.485 179.437 176.870 0.138 0.000 1.085 221 L CA 0.931 55.880 54.840 0.182 0.000 0.755 221 L CB -0.332 41.800 42.059 0.121 0.000 0.904 221 L HN 0.031 nan 8.230 nan 0.000 0.435 222 E N 0.491 120.698 120.200 0.011 0.000 2.077 222 E HA -0.232 4.119 4.350 0.001 0.000 0.193 222 E C 2.227 178.674 176.600 -0.256 0.000 0.989 222 E CA 1.178 57.513 56.400 -0.108 0.000 0.800 222 E CB 0.048 29.660 29.700 -0.147 0.000 0.746 222 E HN 0.437 nan 8.360 nan 0.000 0.452 223 A N 1.248 124.016 122.820 -0.087 0.000 1.883 223 A HA -0.186 4.134 4.320 0.001 0.000 0.217 223 A C 2.221 179.753 177.584 -0.085 0.000 1.186 223 A CA 1.293 53.346 52.037 0.027 0.000 0.624 223 A CB -0.809 18.265 19.000 0.123 0.000 0.822 223 A HN 0.320 nan 8.150 nan 0.000 0.444 224 L N -0.683 120.417 121.223 -0.204 0.000 2.013 224 L HA -0.228 4.112 4.340 0.001 0.000 0.212 224 L C 2.880 179.032 176.870 -1.198 0.000 1.073 224 L CA 1.397 55.831 54.840 -0.677 0.000 0.753 224 L CB -1.074 40.663 42.059 -0.537 0.000 0.890 224 L HN 0.524 nan 8.230 nan 0.000 0.432 225 G N -1.263 107.238 108.800 -0.498 0.000 2.476 225 G HA2 -0.302 3.659 3.960 0.001 0.000 0.218 225 G HA3 -0.302 3.659 3.960 0.001 0.000 0.218 225 G C 1.219 176.119 174.900 -0.000 0.000 1.164 225 G CA 1.167 46.191 45.100 -0.126 0.000 0.768 225 G HN 0.500 nan 8.290 nan 0.000 0.560 226 H N -0.907 118.204 119.070 0.069 0.000 2.319 226 H HA -0.016 4.540 4.556 0.001 0.000 0.299 226 H C 2.509 177.907 175.328 0.116 0.000 1.092 226 H CA 1.377 57.554 56.048 0.215 0.000 1.302 226 H CB -0.071 29.906 29.762 0.359 0.000 1.373 226 H HN 0.338 nan 8.280 nan 0.000 0.497 227 M N 0.398 119.998 119.600 0.001 0.000 2.132 227 M HA -0.170 4.310 4.480 0.001 0.000 0.263 227 M C 1.254 177.277 176.300 -0.462 0.000 1.065 227 M CA 1.445 56.521 55.300 -0.374 0.000 1.122 227 M CB 0.017 32.163 32.600 -0.757 0.000 1.365 227 M HN 0.124 nan 8.290 nan 0.000 0.411 228 F N 0.495 120.291 119.950 -0.257 0.000 2.120 228 F HA -0.274 4.253 4.527 0.000 0.000 0.300 228 F C 2.276 178.003 175.800 -0.120 0.000 1.095 228 F CA 1.238 59.137 58.000 -0.168 0.000 1.249 228 F CB -1.342 37.526 39.000 -0.219 0.000 0.995 228 F HN 0.219 nan 8.300 nan 0.000 0.480 229 M N -1.349 118.324 119.600 0.121 0.000 2.229 229 M HA -0.185 4.295 4.480 0.001 0.000 0.264 229 M C 2.215 178.549 176.300 0.057 0.000 1.063 229 M CA 1.137 56.478 55.300 0.068 0.000 1.114 229 M CB -1.663 31.026 32.600 0.149 0.000 1.387 229 M HN 0.299 nan 8.290 nan 0.000 0.420 230 Y N 0.820 121.065 120.300 -0.093 0.000 2.145 230 Y HA -0.266 4.284 4.550 -0.000 0.000 0.286 230 Y C 1.981 177.861 175.900 -0.033 0.000 1.145 230 Y CA 1.723 59.757 58.100 -0.109 0.000 1.148 230 Y CB -0.506 37.881 38.460 -0.121 0.000 0.981 230 Y HN 0.020 nan 8.280 nan 0.000 0.507 231 F N 0.146 119.965 119.950 -0.218 0.000 2.134 231 F HA -0.216 4.311 4.527 0.000 0.000 0.299 231 F C 2.300 178.082 175.800 -0.030 0.000 1.097 231 F CA 1.264 59.051 58.000 -0.354 0.000 1.264 231 F CB -1.262 37.720 39.000 -0.031 0.000 1.001 231 F HN 0.118 nan 8.300 nan 0.000 0.479 232 L N -0.706 120.576 121.223 0.099 0.000 2.044 232 L HA -0.145 4.195 4.340 0.001 0.000 0.205 232 L C 2.483 179.380 176.870 0.044 0.000 1.075 232 L CA 1.283 56.082 54.840 -0.069 0.000 0.747 232 L CB -0.467 41.221 42.059 -0.618 0.000 0.903 232 L HN 0.003 nan 8.230 nan 0.000 0.435 233 R N -0.612 119.913 120.500 0.042 0.000 2.161 233 R HA 0.074 4.414 4.340 0.001 0.000 0.213 233 R C 1.593 177.917 176.300 0.039 0.000 1.055 233 R CA 0.796 56.940 56.100 0.073 0.000 0.996 233 R CB -0.056 30.269 30.300 0.042 0.000 0.901 233 R HN 0.472 nan 8.270 nan 0.000 0.456 234 G N 0.291 109.114 108.800 0.038 0.000 2.234 234 G HA2 -0.298 3.662 3.960 0.001 0.000 0.235 234 G HA3 -0.298 3.662 3.960 0.001 0.000 0.235 234 G C 0.130 174.994 174.900 -0.060 0.000 0.997 234 G CA 0.196 45.297 45.100 0.002 0.000 0.623 234 G HN 0.557 nan 8.290 nan 0.000 0.514 235 S N -1.160 114.513 115.700 -0.045 0.000 2.587 235 S HA 0.766 5.236 4.470 0.001 0.000 0.269 235 S C -0.980 173.587 174.600 -0.054 0.000 1.154 235 S CA -0.809 57.402 58.200 0.019 0.000 0.824 235 S CB 1.988 65.181 63.200 -0.012 0.000 1.118 235 S HN 0.864 nan 8.310 nan 0.000 0.462 236 L N 1.287 122.403 121.223 -0.179 0.000 2.334 236 L HA 0.607 4.947 4.340 0.001 0.000 0.272 236 L C -1.810 174.640 176.870 -0.699 0.000 1.020 236 L CA -2.559 51.891 54.840 -0.649 0.000 0.812 236 L CB 2.289 43.664 42.059 -1.139 0.000 1.264 236 L HN 0.571 nan 8.230 nan 0.000 0.439 237 P HA -0.003 nan 4.420 nan 0.000 0.255 237 P C -0.255 176.977 177.300 -0.113 0.000 1.357 237 P CA 0.269 63.169 63.100 -0.332 0.000 0.839 237 P CB -0.325 31.268 31.700 -0.179 0.000 1.356 238 W N -1.866 119.405 121.300 -0.048 0.000 2.252 238 W HA 0.444 5.105 4.660 0.001 0.000 0.338 238 W C -0.089 176.382 176.519 -0.079 0.000 0.914 238 W CA -0.679 56.622 57.345 -0.073 0.000 1.754 238 W CB -1.089 28.304 29.460 -0.112 0.000 1.135 238 W HN -0.244 nan 8.180 nan 0.000 0.531 239 Q N 0.986 120.760 119.800 -0.043 0.000 2.340 239 Q HA 0.417 4.757 4.340 0.001 0.000 0.249 239 Q C 1.357 177.363 176.000 0.009 0.000 0.957 239 Q CA 0.781 56.574 55.803 -0.016 0.000 0.882 239 Q CB 1.058 29.765 28.738 -0.052 0.000 1.235 239 Q HN 0.463 nan 8.270 nan 0.000 0.439 240 G N 1.637 110.443 108.800 0.009 0.000 2.179 240 G HA2 -0.282 3.679 3.960 0.001 0.000 0.257 240 G HA3 -0.282 3.679 3.960 0.001 0.000 0.257 240 G C -0.085 174.820 174.900 0.008 0.000 1.010 240 G CA -0.112 44.992 45.100 0.006 0.000 0.736 240 G HN 0.456 nan 8.290 nan 0.000 0.513 241 L N 0.262 121.495 121.223 0.017 0.000 2.360 241 L HA 0.580 4.920 4.340 0.001 0.000 0.276 241 L C 0.943 177.807 176.870 -0.010 0.000 1.121 241 L CA 0.365 55.212 54.840 0.012 0.000 0.845 241 L CB 0.696 42.770 42.059 0.025 0.000 1.143 241 L HN 0.358 nan 8.230 nan 0.000 0.452 242 K N 2.891 123.286 120.400 -0.009 0.000 2.164 242 K HA 0.909 5.229 4.320 0.001 0.000 0.258 242 K C -0.586 176.006 176.600 -0.014 0.000 0.951 242 K CA 0.012 56.289 56.287 -0.015 0.000 0.844 242 K CB 1.898 34.393 32.500 -0.009 0.000 1.099 242 K HN 0.778 nan 8.250 nan 0.000 0.435 243 A N 0.382 123.191 122.820 -0.020 0.000 2.569 243 A HA 0.638 4.959 4.320 0.001 0.000 0.290 243 A C -0.196 177.383 177.584 -0.008 0.000 1.136 243 A CA -0.333 51.697 52.037 -0.010 0.000 0.710 243 A CB 1.108 20.105 19.000 -0.006 0.000 1.303 243 A HN 0.642 nan 8.150 nan 0.000 0.413 244 D N 0.391 120.790 120.400 -0.001 0.000 2.183 244 D HA 0.022 4.663 4.640 0.001 0.000 0.203 244 D C 1.024 177.326 176.300 0.004 0.000 0.969 244 D CA 2.219 56.220 54.000 0.002 0.000 0.842 244 D CB -0.015 40.788 40.800 0.005 0.000 0.957 244 D HN 0.744 nan 8.370 nan 0.000 0.484 245 T N -2.291 112.268 114.554 0.009 0.000 2.942 245 T HA 0.357 4.708 4.350 0.001 0.000 0.289 245 T C 0.897 175.606 174.700 0.016 0.000 1.044 245 T CA -0.824 61.287 62.100 0.018 0.000 1.023 245 T CB 2.034 70.919 68.868 0.029 0.000 1.123 245 T HN -0.228 nan 8.240 nan 0.000 0.512 246 L N 0.914 122.154 121.223 0.028 0.000 2.141 246 L HA 0.187 4.527 4.340 0.001 0.000 0.209 246 L C 2.626 179.578 176.870 0.136 0.000 1.094 246 L CA 1.645 56.497 54.840 0.020 0.000 0.763 246 L CB -0.681 41.412 42.059 0.058 0.000 0.908 246 L HN 0.867 nan 8.230 nan 0.000 0.437 247 K N -0.351 120.143 120.400 0.157 0.000 2.026 247 K HA -0.216 4.104 4.320 0.001 0.000 0.208 247 K C 1.900 178.587 176.600 0.146 0.000 1.048 247 K CA 1.835 58.232 56.287 0.182 0.000 0.929 247 K CB -0.042 32.519 32.500 0.101 0.000 0.713 247 K HN 0.406 nan 8.250 nan 0.000 0.439 248 E N -0.011 120.236 120.200 0.079 0.000 2.150 248 E HA -0.177 4.173 4.350 0.001 0.000 0.193 248 E C 2.188 178.813 176.600 0.041 0.000 0.985 248 E CA 0.822 57.253 56.400 0.051 0.000 0.814 248 E CB 0.022 29.739 29.700 0.028 0.000 0.752 248 E HN 0.231 nan 8.360 nan 0.000 0.466 249 R N -0.130 120.379 120.500 0.014 0.000 2.062 249 R HA -0.167 4.173 4.340 0.001 0.000 0.231 249 R C 1.972 178.264 176.300 -0.013 0.000 1.136 249 R CA 1.361 57.435 56.100 -0.043 0.000 0.948 249 R CB -0.203 30.018 30.300 -0.132 0.000 0.845 249 R HN 0.182 nan 8.270 nan 0.000 0.430 250 Y N 0.918 121.247 120.300 0.049 0.000 2.114 250 Y HA -0.320 4.231 4.550 0.002 0.000 0.282 250 Y C 2.640 178.607 175.900 0.112 0.000 1.165 250 Y CA 2.098 60.271 58.100 0.122 0.000 1.148 250 Y CB -0.710 37.804 38.460 0.089 0.000 0.972 250 Y HN 0.249 nan 8.280 nan 0.000 0.504 251 Q N 0.813 120.738 119.800 0.209 0.000 2.030 251 Q HA -0.211 4.130 4.340 0.001 0.000 0.204 251 Q C 1.997 177.983 176.000 -0.024 0.000 0.986 251 Q CA 2.196 58.045 55.803 0.077 0.000 0.843 251 Q CB -0.231 28.541 28.738 0.057 0.000 0.904 251 Q HN 0.372 nan 8.270 nan 0.000 0.420 252 K N -0.196 120.195 120.400 -0.015 0.000 2.032 252 K HA -0.136 4.185 4.320 0.001 0.000 0.209 252 K C 2.162 178.705 176.600 -0.095 0.000 1.048 252 K CA 1.719 57.981 56.287 -0.041 0.000 0.927 252 K CB -0.327 32.165 32.500 -0.014 0.000 0.712 252 K HN 0.292 nan 8.250 nan 0.000 0.441 253 I N 0.491 120.994 120.570 -0.111 0.000 2.163 253 I HA -0.249 3.921 4.170 0.001 0.000 0.243 253 I C 2.491 178.256 176.117 -0.588 0.000 1.085 253 I CA 1.572 62.741 61.300 -0.218 0.000 1.347 253 I CB -0.641 37.300 38.000 -0.097 0.000 1.044 253 I HN 0.327 nan 8.210 nan 0.000 0.408 254 G N 0.151 108.445 108.800 -0.843 0.000 2.408 254 G HA2 -0.210 3.750 3.960 0.001 0.000 0.217 254 G HA3 -0.210 3.750 3.960 0.001 0.000 0.217 254 G C 1.238 175.856 174.900 -0.470 0.000 1.150 254 G CA 0.716 45.184 45.100 -1.055 0.000 0.776 254 G HN 0.274 nan 8.290 nan 0.000 0.542 255 D N 0.524 120.757 120.400 -0.278 0.000 2.123 255 D HA -0.088 4.553 4.640 0.001 0.000 0.196 255 D C 2.708 178.930 176.300 -0.130 0.000 0.992 255 D CA 1.538 55.446 54.000 -0.153 0.000 0.833 255 D CB -0.624 40.124 40.800 -0.086 0.000 0.954 255 D HN 0.219 nan 8.370 nan 0.000 0.455 256 T N 0.957 115.433 114.554 -0.130 0.000 2.746 256 T HA -0.115 4.235 4.350 0.001 0.000 0.267 256 T C 1.893 176.565 174.700 -0.046 0.000 1.039 256 T CA 1.095 63.181 62.100 -0.024 0.000 1.142 256 T CB -0.047 68.874 68.868 0.088 0.000 0.866 256 T HN 0.170 nan 8.240 nan 0.000 0.444 257 K N 0.900 121.081 120.400 -0.366 0.000 2.044 257 K HA -0.120 4.201 4.320 0.001 0.000 0.210 257 K C 2.583 179.070 176.600 -0.189 0.000 1.049 257 K CA 1.419 57.377 56.287 -0.550 0.000 0.927 257 K CB -0.161 31.764 32.500 -0.959 0.000 0.713 257 K HN 0.272 nan 8.250 nan 0.000 0.443 258 R N 0.217 120.618 120.500 -0.164 0.000 2.081 258 R HA -0.065 4.276 4.340 0.001 0.000 0.235 258 R C 2.256 178.549 176.300 -0.012 0.000 1.131 258 R CA 1.276 57.336 56.100 -0.066 0.000 0.960 258 R CB -0.325 29.934 30.300 -0.069 0.000 0.856 258 R HN 0.179 nan 8.270 nan 0.000 0.436 259 A N 0.551 123.366 122.820 -0.008 0.000 2.168 259 A HA -0.009 4.312 4.320 0.001 0.000 0.215 259 A C 0.516 178.141 177.584 0.068 0.000 1.152 259 A CA 0.718 52.771 52.037 0.027 0.000 0.716 259 A CB -0.002 19.012 19.000 0.022 0.000 0.794 259 A HN 0.137 nan 8.150 nan 0.000 0.465 260 T N 2.909 117.526 114.554 0.106 0.000 2.781 260 T HA 0.448 4.798 4.350 0.001 0.000 0.305 260 T C -2.768 172.027 174.700 0.158 0.000 1.001 260 T CA -1.083 61.113 62.100 0.161 0.000 0.950 260 T CB 1.109 70.151 68.868 0.290 0.000 0.955 260 T HN 0.089 nan 8.240 nan 0.000 0.471 261 P HA 0.224 nan 4.420 nan 0.000 0.268 261 P C 0.938 178.332 177.300 0.157 0.000 1.205 261 P CA -0.307 62.866 63.100 0.122 0.000 0.771 261 P CB 0.573 32.329 31.700 0.095 0.000 0.858 262 I N 1.379 122.050 120.570 0.169 0.000 2.248 262 I HA -0.317 3.854 4.170 0.001 0.000 0.248 262 I C 2.217 178.442 176.117 0.181 0.000 1.107 262 I CA 1.645 63.065 61.300 0.201 0.000 1.373 262 I CB -0.304 37.815 38.000 0.198 0.000 1.055 262 I HN 0.456 nan 8.210 nan 0.000 0.418 263 E N 0.408 120.694 120.200 0.144 0.000 2.118 263 E HA -0.217 4.134 4.350 0.001 0.000 0.195 263 E C 2.092 178.764 176.600 0.119 0.000 0.992 263 E CA 1.992 58.466 56.400 0.123 0.000 0.804 263 E CB -0.045 29.712 29.700 0.095 0.000 0.741 263 E HN 0.509 nan 8.360 nan 0.000 0.458 264 V N -1.563 118.422 119.914 0.118 0.000 2.825 264 V HA 0.025 4.145 4.120 0.001 0.000 0.246 264 V C 2.157 178.328 176.094 0.128 0.000 1.068 264 V CA 0.941 63.305 62.300 0.106 0.000 1.088 264 V CB -0.461 31.413 31.823 0.085 0.000 0.733 264 V HN 0.264 nan 8.190 nan 0.000 0.468 265 L N 1.326 122.645 121.223 0.159 0.000 2.042 265 L HA -0.062 4.278 4.340 0.001 0.000 0.210 265 L C 1.936 178.930 176.870 0.206 0.000 1.076 265 L CA 2.479 57.423 54.840 0.173 0.000 0.749 265 L CB -0.753 41.452 42.059 0.243 0.000 0.893 265 L HN 0.529 nan 8.230 nan 0.000 0.432 266 C N 0.868 120.311 119.300 0.238 0.000 2.563 266 C HA 0.224 4.684 4.460 0.001 0.000 0.307 266 C C 0.514 175.671 174.990 0.279 0.000 1.371 266 C CA -0.910 58.295 59.018 0.312 0.000 1.772 266 C CB -1.996 25.931 27.740 0.312 0.000 2.283 266 C HN 0.550 nan 8.230 nan 0.000 0.570 267 E N 1.698 122.010 120.200 0.188 0.000 2.465 267 E HA -0.001 4.349 4.350 0.001 0.000 0.260 267 E C 0.221 176.803 176.600 -0.031 0.000 0.980 267 E CA 0.290 56.740 56.400 0.084 0.000 0.927 267 E CB 0.190 29.925 29.700 0.058 0.000 0.934 267 E HN 0.402 nan 8.360 nan 0.000 0.459 268 N N 1.200 119.809 118.700 -0.153 0.000 2.972 268 N HA -0.202 4.538 4.740 0.001 0.000 0.225 268 N C -1.033 174.045 175.510 -0.721 0.000 0.883 268 N CA 1.542 54.316 53.050 -0.459 0.000 1.010 268 N CB -1.229 36.860 38.487 -0.662 0.000 1.052 268 N HN 0.555 nan 8.380 nan 0.000 0.598 269 F N 0.465 120.465 119.950 0.083 0.000 2.531 269 F HA 0.379 4.906 4.527 0.000 0.000 0.333 269 F C -1.652 174.225 175.800 0.128 0.000 1.292 269 F CA -1.772 56.287 58.000 0.099 0.000 1.184 269 F CB 1.401 40.461 39.000 0.100 0.000 1.426 269 F HN -0.216 nan 8.300 nan 0.000 0.559 270 P HA -0.179 nan 4.420 nan 0.000 0.216 270 P C 1.118 178.557 177.300 0.230 0.000 1.150 270 P CA 1.541 64.750 63.100 0.182 0.000 0.837 270 P CB 0.474 32.243 31.700 0.115 0.000 0.786 271 E N -1.128 119.235 120.200 0.272 0.000 2.150 271 E HA -0.071 4.279 4.350 0.001 0.000 0.193 271 E C 2.141 179.027 176.600 0.477 0.000 0.985 271 E CA 1.000 57.594 56.400 0.323 0.000 0.814 271 E CB -0.816 29.109 29.700 0.376 0.000 0.752 271 E HN 0.159 nan 8.360 nan 0.000 0.466 272 M N 0.054 119.946 119.600 0.487 0.000 2.117 272 M HA -0.037 4.443 4.480 0.001 0.000 0.262 272 M C 2.283 178.847 176.300 0.440 0.000 1.065 272 M CA 1.483 57.070 55.300 0.478 0.000 1.114 272 M CB -1.018 31.766 32.600 0.307 0.000 1.361 272 M HN 0.187 nan 8.290 nan 0.000 0.408 273 A N 0.143 123.175 122.820 0.353 0.000 1.877 273 A HA -0.148 4.172 4.320 0.001 0.000 0.216 273 A C 2.330 180.084 177.584 0.284 0.000 1.186 273 A CA 2.363 54.577 52.037 0.295 0.000 0.620 273 A CB -1.174 17.968 19.000 0.236 0.000 0.822 273 A HN 0.483 nan 8.150 nan 0.000 0.443 274 T N -1.470 113.245 114.554 0.268 0.000 2.652 274 T HA -0.210 4.140 4.350 0.001 0.000 0.267 274 T C 1.775 176.641 174.700 0.277 0.000 1.039 274 T CA 1.707 63.950 62.100 0.239 0.000 1.153 274 T CB -0.554 68.420 68.868 0.177 0.000 0.863 274 T HN 0.568 nan 8.240 nan 0.000 0.428 275 Y N 1.292 121.679 120.300 0.145 0.000 2.081 275 Y HA -0.216 4.335 4.550 0.001 0.000 0.280 275 Y C 2.218 178.267 175.900 0.249 0.000 1.163 275 Y CA 1.249 59.436 58.100 0.144 0.000 1.135 275 Y CB -0.458 38.130 38.460 0.213 0.000 0.970 275 Y HN 0.067 nan 8.280 nan 0.000 0.498 276 L N 0.689 122.208 121.223 0.494 0.000 2.093 276 L HA -0.129 4.211 4.340 0.001 0.000 0.208 276 L C 2.447 179.432 176.870 0.191 0.000 1.085 276 L CA 1.629 56.678 54.840 0.347 0.000 0.755 276 L CB -0.696 41.588 42.059 0.376 0.000 0.904 276 L HN 0.151 nan 8.230 nan 0.000 0.435 277 R N -2.228 118.393 120.500 0.203 0.000 2.081 277 R HA -0.226 4.114 4.340 0.001 0.000 0.235 277 R C 2.250 178.611 176.300 0.102 0.000 1.131 277 R CA 1.870 58.056 56.100 0.143 0.000 0.960 277 R CB -0.626 29.766 30.300 0.153 0.000 0.856 277 R HN 0.414 nan 8.270 nan 0.000 0.436 278 Y N 1.314 121.626 120.300 0.019 0.000 2.114 278 Y HA -0.265 4.285 4.550 0.000 0.000 0.284 278 Y C 2.154 177.991 175.900 -0.105 0.000 1.143 278 Y CA 1.819 59.902 58.100 -0.029 0.000 1.135 278 Y CB -0.300 38.178 38.460 0.030 0.000 0.980 278 Y HN -0.076 nan 8.280 nan 0.000 0.499 279 V N -0.720 119.148 119.914 -0.076 0.000 2.427 279 V HA -0.186 3.934 4.120 0.001 0.000 0.248 279 V C 2.208 178.196 176.094 -0.176 0.000 1.051 279 V CA 1.925 64.111 62.300 -0.189 0.000 1.048 279 V CB -0.777 30.913 31.823 -0.222 0.000 0.666 279 V HN 0.339 nan 8.190 nan 0.000 0.456 280 R N 0.490 120.932 120.500 -0.097 0.000 2.148 280 R HA 0.033 4.373 4.340 0.001 0.000 0.227 280 R C 2.357 178.601 176.300 -0.093 0.000 1.103 280 R CA 1.403 57.467 56.100 -0.060 0.000 0.983 280 R CB -0.273 30.031 30.300 0.006 0.000 0.874 280 R HN 0.544 nan 8.270 nan 0.000 0.451 281 R N 0.272 120.681 120.500 -0.151 0.000 2.317 281 R HA 0.190 4.530 4.340 0.001 0.000 0.208 281 R C 0.349 176.506 176.300 -0.239 0.000 0.914 281 R CA -0.172 55.831 56.100 -0.163 0.000 1.060 281 R CB 0.148 30.364 30.300 -0.141 0.000 1.015 281 R HN 0.055 nan 8.270 nan 0.000 0.498 282 L N 2.088 123.118 121.223 -0.322 0.000 2.525 282 L HA -0.048 4.292 4.340 0.001 0.000 0.278 282 L C 0.416 177.182 176.870 -0.173 0.000 1.218 282 L CA 0.043 54.691 54.840 -0.319 0.000 0.878 282 L CB 0.188 42.048 42.059 -0.332 0.000 1.127 282 L HN 0.060 nan 8.230 nan 0.000 0.492 283 D N 1.234 121.552 120.400 -0.136 0.000 2.382 283 D HA -0.101 4.540 4.640 0.001 0.000 0.240 283 D C 0.887 177.154 176.300 -0.056 0.000 1.146 283 D CA -0.081 53.889 54.000 -0.050 0.000 0.897 283 D CB 0.636 41.434 40.800 -0.003 0.000 1.197 283 D HN 0.341 nan 8.370 nan 0.000 0.432 284 F N 2.558 122.406 119.950 -0.171 0.000 2.085 284 F HA -0.230 4.297 4.527 0.000 0.000 0.299 284 F C 1.203 176.712 175.800 -0.484 0.000 1.096 284 F CA 1.678 59.487 58.000 -0.319 0.000 1.227 284 F CB -0.259 38.471 39.000 -0.450 0.000 0.983 284 F HN 0.459 nan 8.300 nan 0.000 0.482 285 F N -0.077 119.637 119.950 -0.393 0.000 2.776 285 F HA 0.146 4.674 4.527 0.001 0.000 0.300 285 F C 1.040 176.616 175.800 -0.374 0.000 1.116 285 F CA 0.026 57.594 58.000 -0.720 0.000 1.375 285 F CB -0.659 38.089 39.000 -0.421 0.000 1.109 285 F HN -0.120 nan 8.300 nan 0.000 0.585 286 E N 2.375 122.510 120.200 -0.108 0.000 2.344 286 E HA -0.016 4.334 4.350 0.001 0.000 0.270 286 E C 0.079 176.637 176.600 -0.071 0.000 1.021 286 E CA -0.297 56.064 56.400 -0.066 0.000 0.887 286 E CB 0.530 30.170 29.700 -0.099 0.000 0.997 286 E HN 0.005 nan 8.360 nan 0.000 0.429 287 K N 6.016 126.414 120.400 -0.002 0.000 2.402 287 K HA 0.133 4.453 4.320 0.001 0.000 0.285 287 K C -2.279 174.282 176.600 -0.065 0.000 1.054 287 K CA -1.511 54.791 56.287 0.026 0.000 1.001 287 K CB 0.445 33.012 32.500 0.112 0.000 0.946 287 K HN 0.265 nan 8.250 nan 0.000 0.473 288 P HA -0.050 nan 4.420 nan 0.000 0.268 288 P C -0.931 176.141 177.300 -0.381 0.000 1.208 288 P CA -0.117 62.776 63.100 -0.344 0.000 0.777 288 P CB 0.475 31.768 31.700 -0.678 0.000 0.875 289 D N 1.414 121.755 120.400 -0.097 0.000 2.494 289 D HA 0.058 4.699 4.640 0.001 0.000 0.217 289 D C 0.409 176.638 176.300 -0.119 0.000 1.153 289 D CA -0.119 53.835 54.000 -0.077 0.000 0.954 289 D CB -0.263 40.514 40.800 -0.038 0.000 1.034 289 D HN 0.258 nan 8.370 nan 0.000 0.518 290 Y N 0.951 121.298 120.300 0.078 0.000 2.242 290 Y HA -0.132 4.419 4.550 0.000 0.000 0.291 290 Y C 2.049 177.964 175.900 0.025 0.000 1.137 290 Y CA 0.596 58.734 58.100 0.063 0.000 1.181 290 Y CB 0.030 38.540 38.460 0.084 0.000 0.989 290 Y HN 0.282 nan 8.280 nan 0.000 0.527 291 D N -0.643 119.871 120.400 0.190 0.000 2.092 291 D HA -0.239 4.401 4.640 0.001 0.000 0.193 291 D C 1.970 178.298 176.300 0.047 0.000 0.994 291 D CA 1.553 55.616 54.000 0.104 0.000 0.828 291 D CB -0.834 40.025 40.800 0.098 0.000 0.963 291 D HN 0.389 nan 8.370 nan 0.000 0.450 292 Y N 1.629 121.864 120.300 -0.109 0.000 2.114 292 Y HA -0.211 4.339 4.550 0.001 0.000 0.282 292 Y C 2.244 177.995 175.900 -0.249 0.000 1.165 292 Y CA 1.458 59.441 58.100 -0.196 0.000 1.148 292 Y CB -0.531 37.744 38.460 -0.308 0.000 0.972 292 Y HN -0.074 nan 8.280 nan 0.000 0.504 293 L N -0.312 120.694 121.223 -0.361 0.000 2.027 293 L HA -0.207 4.133 4.340 0.001 0.000 0.206 293 L C 2.744 179.370 176.870 -0.407 0.000 1.074 293 L CA 1.520 56.085 54.840 -0.458 0.000 0.745 293 L CB -0.600 41.365 42.059 -0.156 0.000 0.898 293 L HN 0.121 nan 8.230 nan 0.000 0.433 294 R N 0.104 120.518 120.500 -0.143 0.000 2.091 294 R HA -0.198 4.142 4.340 0.001 0.000 0.238 294 R C 2.384 178.622 176.300 -0.102 0.000 1.136 294 R CA 1.450 57.517 56.100 -0.055 0.000 0.959 294 R CB -0.155 30.158 30.300 0.022 0.000 0.856 294 R HN 0.267 nan 8.270 nan 0.000 0.437 295 K N 0.729 121.035 120.400 -0.156 0.000 2.155 295 K HA -0.060 4.261 4.320 0.001 0.000 0.203 295 K C 2.117 178.618 176.600 -0.165 0.000 1.052 295 K CA 0.672 56.888 56.287 -0.118 0.000 0.948 295 K CB 0.028 32.477 32.500 -0.084 0.000 0.728 295 K HN 0.125 nan 8.250 nan 0.000 0.448 296 L N 0.205 121.199 121.223 -0.382 0.000 2.013 296 L HA -0.245 4.096 4.340 0.001 0.000 0.212 296 L C 2.252 179.097 176.870 -0.042 0.000 1.073 296 L CA 1.483 56.112 54.840 -0.353 0.000 0.753 296 L CB -0.455 41.205 42.059 -0.666 0.000 0.890 296 L HN 0.160 nan 8.230 nan 0.000 0.432 297 F N -0.369 119.552 119.950 -0.048 0.000 2.270 297 F HA -0.101 4.427 4.527 0.001 0.000 0.295 297 F C 2.904 178.736 175.800 0.053 0.000 1.087 297 F CA 1.315 59.309 58.000 -0.010 0.000 1.365 297 F CB -1.635 37.318 39.000 -0.079 0.000 1.056 297 F HN 0.186 nan 8.300 nan 0.000 0.506 298 T N -2.671 111.996 114.554 0.189 0.000 2.904 298 T HA -0.115 4.235 4.350 0.001 0.000 0.267 298 T C 1.526 176.329 174.700 0.171 0.000 1.059 298 T CA 1.431 63.621 62.100 0.150 0.000 1.137 298 T CB -0.384 68.513 68.868 0.049 0.000 0.879 298 T HN 0.009 nan 8.240 nan 0.000 0.467 299 D N 1.144 121.609 120.400 0.109 0.000 2.117 299 D HA 0.018 4.658 4.640 0.001 0.000 0.198 299 D C 2.012 178.369 176.300 0.096 0.000 0.982 299 D CA 0.601 54.649 54.000 0.080 0.000 0.828 299 D CB -0.523 40.299 40.800 0.037 0.000 0.967 299 D HN 0.273 nan 8.370 nan 0.000 0.464 300 L N 0.090 121.396 121.223 0.138 0.000 1.989 300 L HA -0.140 4.200 4.340 0.001 0.000 0.211 300 L C 2.125 179.055 176.870 0.100 0.000 1.071 300 L CA 1.526 56.443 54.840 0.129 0.000 0.749 300 L CB -0.999 41.187 42.059 0.212 0.000 0.890 300 L HN -0.028 nan 8.230 nan 0.000 0.431 301 F N 0.690 120.671 119.950 0.052 0.000 2.087 301 F HA -0.318 4.209 4.527 0.000 0.000 0.299 301 F C 2.217 177.979 175.800 -0.064 0.000 1.100 301 F CA 2.283 60.329 58.000 0.076 0.000 1.226 301 F CB -0.387 38.696 39.000 0.138 0.000 0.983 301 F HN 0.259 nan 8.300 nan 0.000 0.479 302 D N -0.303 120.192 120.400 0.157 0.000 2.117 302 D HA -0.140 4.500 4.640 0.001 0.000 0.197 302 D C 2.423 178.664 176.300 -0.098 0.000 0.987 302 D CA 1.142 55.164 54.000 0.036 0.000 0.829 302 D CB -0.423 40.429 40.800 0.087 0.000 0.961 302 D HN 0.302 nan 8.370 nan 0.000 0.460 303 R N 0.405 120.847 120.500 -0.097 0.000 2.120 303 R HA -0.045 4.296 4.340 0.001 0.000 0.234 303 R C 1.719 177.874 176.300 -0.242 0.000 1.123 303 R CA 0.796 56.819 56.100 -0.128 0.000 0.975 303 R CB 0.120 30.371 30.300 -0.082 0.000 0.866 303 R HN 0.084 nan 8.270 nan 0.000 0.446 304 K N -0.751 119.383 120.400 -0.443 0.000 2.459 304 K HA 0.056 4.377 4.320 0.001 0.000 0.193 304 K C 1.039 177.188 176.600 -0.750 0.000 1.030 304 K CA 0.828 56.665 56.287 -0.749 0.000 1.026 304 K CB 0.655 32.292 32.500 -1.439 0.000 0.809 304 K HN 0.401 nan 8.250 nan 0.000 0.504 305 G N 1.580 110.074 108.800 -0.511 0.000 2.143 305 G HA2 -0.259 3.701 3.960 0.001 0.000 0.248 305 G HA3 -0.259 3.701 3.960 0.001 0.000 0.248 305 G C -0.241 174.487 174.900 -0.286 0.000 0.991 305 G CA -0.031 44.885 45.100 -0.307 0.000 0.689 305 G HN 0.148 nan 8.290 nan 0.000 0.522 306 Y N -0.107 119.883 120.300 -0.517 0.000 2.497 306 Y HA 0.570 5.120 4.550 0.001 0.000 0.334 306 Y C 1.229 176.818 175.900 -0.519 0.000 1.199 306 Y CA -0.649 56.953 58.100 -0.830 0.000 1.425 306 Y CB 0.418 37.739 38.460 -1.897 0.000 1.291 306 Y HN 0.178 nan 8.280 nan 0.000 0.562 307 M N 3.696 123.261 119.600 -0.057 0.000 2.205 307 M HA 0.253 4.733 4.480 0.001 0.000 0.344 307 M C -0.709 175.778 176.300 0.312 0.000 1.085 307 M CA -0.288 55.110 55.300 0.164 0.000 1.001 307 M CB 0.983 33.615 32.600 0.054 0.000 1.626 307 M HN 0.551 nan 8.290 nan 0.000 0.442 308 F N 4.347 124.489 119.950 0.320 0.000 2.613 308 F HA 0.036 4.564 4.527 0.001 0.000 0.341 308 F C 0.341 175.990 175.800 -0.251 0.000 1.288 308 F CA -0.038 57.906 58.000 -0.093 0.000 1.103 308 F CB 0.066 38.819 39.000 -0.411 0.000 1.423 308 F HN 0.631 nan 8.300 nan 0.000 0.651 309 D N 1.819 122.149 120.400 -0.116 0.000 2.513 309 D HA -0.002 4.638 4.640 0.001 0.000 0.222 309 D C 0.185 176.449 176.300 -0.060 0.000 1.210 309 D CA -0.302 53.673 54.000 -0.042 0.000 0.825 309 D CB -0.798 39.984 40.800 -0.030 0.000 1.037 309 D HN 0.417 nan 8.370 nan 0.000 0.506 310 Y N 0.397 120.522 120.300 -0.290 0.000 3.875 310 Y HA -0.239 4.311 4.550 0.000 0.000 0.216 310 Y C -0.106 175.398 175.900 -0.660 0.000 1.148 310 Y CA 0.564 58.289 58.100 -0.624 0.000 1.629 310 Y CB -2.121 36.213 38.460 -0.211 0.000 1.506 310 Y HN 0.163 nan 8.280 nan 0.000 0.629 311 E N 0.753 120.683 120.200 -0.451 0.000 1.892 311 E HA 0.117 4.467 4.350 0.001 0.000 0.271 311 E C -0.135 176.150 176.600 -0.526 0.000 1.146 311 E CA -0.124 56.059 56.400 -0.361 0.000 1.096 311 E CB -0.413 29.143 29.700 -0.240 0.000 1.155 311 E HN 0.371 nan 8.360 nan 0.000 0.458 312 Y N 0.619 120.530 120.300 -0.648 0.000 2.330 312 Y HA -0.039 4.511 4.550 0.001 0.000 0.341 312 Y C 1.751 177.135 175.900 -0.860 0.000 1.278 312 Y CA -0.263 57.203 58.100 -1.055 0.000 1.453 312 Y CB 0.513 37.674 38.460 -2.164 0.000 1.342 312 Y HN 0.194 nan 8.280 nan 0.000 0.590 313 D N 0.564 120.631 120.400 -0.554 0.000 2.190 313 D HA -0.213 4.428 4.640 0.001 0.000 0.200 313 D C 1.573 177.832 176.300 -0.069 0.000 0.992 313 D CA 1.626 55.495 54.000 -0.219 0.000 0.854 313 D CB -0.406 40.389 40.800 -0.009 0.000 0.936 313 D HN 0.815 nan 8.370 nan 0.000 0.462 314 W N 0.264 121.570 121.300 0.011 0.000 3.256 314 W HA 0.258 4.918 4.660 0.000 0.000 0.269 314 W C 0.136 176.675 176.519 0.033 0.000 1.310 314 W CA -0.678 56.682 57.345 0.025 0.000 1.673 314 W CB -0.353 29.108 29.460 0.002 0.000 1.115 314 W HN -0.310 nan 8.180 nan 0.000 0.686 315 I N 2.692 123.240 120.570 -0.036 0.000 2.648 315 I HA 0.215 4.385 4.170 0.001 0.000 0.284 315 I C 1.652 177.804 176.117 0.059 0.000 1.153 315 I CA 0.973 62.299 61.300 0.043 0.000 1.426 315 I CB 0.007 37.977 38.000 -0.049 0.000 1.381 315 I HN 0.574 nan 8.210 nan 0.000 0.571 316 G N 5.598 114.448 108.800 0.082 0.000 2.159 316 G HA2 -0.263 3.697 3.960 0.001 0.000 0.256 316 G HA3 -0.263 3.697 3.960 0.001 0.000 0.256 316 G C 0.444 175.386 174.900 0.071 0.000 0.977 316 G CA -0.083 45.053 45.100 0.060 0.000 0.652 316 G HN 0.578 nan 8.290 nan 0.000 0.531 317 K N 0.104 120.569 120.400 0.108 0.000 2.095 317 K HA 0.697 5.018 4.320 0.001 0.000 0.252 317 K C 0.595 177.247 176.600 0.087 0.000 0.977 317 K CA 0.162 56.509 56.287 0.099 0.000 0.900 317 K CB 0.788 33.368 32.500 0.133 0.000 1.060 317 K HN 0.382 nan 8.250 nan 0.000 0.449 318 Q N 3.027 122.862 119.800 0.059 0.000 2.348 318 Q HA 0.184 4.524 4.340 0.001 0.000 0.251 318 Q C -0.079 175.943 176.000 0.036 0.000 1.113 318 Q CA 0.172 56.000 55.803 0.042 0.000 0.902 318 Q CB -0.771 27.983 28.738 0.027 0.000 1.333 318 Q HN 0.457 nan 8.270 nan 0.000 0.457 319 L N 3.975 125.218 121.223 0.033 0.000 2.380 319 L HA 0.402 4.742 4.340 0.001 0.000 0.273 319 L C -1.680 175.183 176.870 -0.011 0.000 1.138 319 L CA -1.900 52.943 54.840 0.004 0.000 0.832 319 L CB 1.041 43.098 42.059 -0.003 0.000 1.124 319 L HN 0.598 nan 8.230 nan 0.000 0.454 320 P HA 0.113 nan 4.420 nan 0.000 0.276 320 P C -0.580 176.699 177.300 -0.035 0.000 1.235 320 P CA -0.129 62.957 63.100 -0.024 0.000 0.772 320 P CB 1.247 32.934 31.700 -0.020 0.000 0.871 321 T N 2.626 117.157 114.554 -0.037 0.000 2.886 321 T HA 0.532 4.882 4.350 0.001 0.000 0.292 321 T C -2.198 172.463 174.700 -0.066 0.000 1.012 321 T CA -1.356 60.712 62.100 -0.054 0.000 0.982 321 T CB 0.517 69.350 68.868 -0.058 0.000 1.018 321 T HN 0.301 nan 8.240 nan 0.000 0.451 322 P HA 0.000 nan 4.420 nan 0.000 0.216 322 P CA 0.000 63.047 63.100 -0.088 0.000 0.800 322 P CB 0.000 31.654 31.700 -0.076 0.000 0.726