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 3qk7_1_A DATA FIRST_RESID 5 DATA SEQUENCE RTDAIALAYP SRPRVLNNST FLEXISWIGI ELGKRGLDLL LIPDEPGEKY DATA SEQUENCE QSLIHLVETR RVDALIVAHT QPEDFRLQYL QKQNFPFLAL GRSHLPKPYA DATA SEQUENCE WFDFDNHAGA SLAVKRLLEL GHQRIAFVST DARISYVDQR LQGYVQTXSE DATA SEQUENCE AGLXPLAGYL QKADPTRPGG YLAASRLLAL EVPPTAIITD CNXLGDGVAS DATA SEQUENCE ALDKAGLLGG EGISLIAYDG LPDDSLLDIA VTPIVQNTRT SVGKQIASXI DATA SEQUENCE CDLLGGKDPK ELQVLWQPEI GEGETDGVNR 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.306 176.300 0.010 0.000 0.893 5 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 5 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 6 T N -2.793 111.772 114.554 0.019 0.000 3.034 6 T HA 0.056 4.407 4.350 0.000 0.000 0.248 6 T C 0.529 175.244 174.700 0.025 0.000 1.040 6 T CA 0.797 62.913 62.100 0.028 0.000 1.107 6 T CB 0.169 69.065 68.868 0.046 0.000 0.932 6 T HN 0.651 nan 8.240 nan 0.000 0.474 7 D N 1.094 121.507 120.400 0.022 0.000 3.077 7 D HA -0.110 4.530 4.640 0.000 0.000 0.212 7 D C 0.172 176.489 176.300 0.027 0.000 1.125 7 D CA 1.020 55.031 54.000 0.018 0.000 0.970 7 D CB -1.615 39.192 40.800 0.012 0.000 1.110 7 D HN 0.825 nan 8.370 nan 0.000 0.419 8 A N 0.389 123.234 122.820 0.042 0.000 2.312 8 A HA 0.637 4.957 4.320 0.000 0.000 0.326 8 A C 0.112 177.739 177.584 0.071 0.000 1.172 8 A CA -0.446 51.623 52.037 0.052 0.000 0.821 8 A CB 1.132 20.166 19.000 0.057 0.000 1.166 8 A HN 0.124 nan 8.150 nan 0.000 0.493 9 I N 1.349 121.960 120.570 0.070 0.000 2.441 9 I HA 0.561 4.731 4.170 0.000 0.000 0.295 9 I C 0.584 176.761 176.117 0.100 0.000 0.994 9 I CA -0.494 60.861 61.300 0.091 0.000 1.144 9 I CB 1.236 39.279 38.000 0.072 0.000 1.314 9 I HN 0.720 nan 8.210 nan 0.000 0.445 10 A N 6.250 129.148 122.820 0.130 0.000 2.312 10 A HA 0.738 5.058 4.320 0.000 0.000 0.326 10 A C -0.922 176.744 177.584 0.137 0.000 1.172 10 A CA -0.483 51.630 52.037 0.127 0.000 0.821 10 A CB 1.188 20.265 19.000 0.128 0.000 1.166 10 A HN 0.614 nan 8.150 nan 0.000 0.493 11 L N 2.367 123.673 121.223 0.138 0.000 2.325 11 L HA 0.749 5.089 4.340 0.000 0.000 0.281 11 L C -0.005 176.998 176.870 0.222 0.000 1.004 11 L CA -0.121 54.816 54.840 0.161 0.000 0.823 11 L CB 1.420 43.550 42.059 0.117 0.000 1.236 11 L HN 0.784 nan 8.230 nan 0.000 0.415 12 A N 5.436 128.385 122.820 0.215 0.000 2.249 12 A HA 0.651 4.971 4.320 0.000 0.000 0.314 12 A C -1.377 176.384 177.584 0.295 0.000 1.290 12 A CA -0.359 51.800 52.037 0.203 0.000 0.893 12 A CB 0.105 19.177 19.000 0.119 0.000 1.165 12 A HN 0.817 nan 8.150 nan 0.000 0.530 13 Y N 1.858 122.253 120.300 0.157 0.000 2.477 13 Y HA 0.797 5.347 4.550 0.000 0.000 0.347 13 Y C -3.011 173.001 175.900 0.187 0.000 0.981 13 Y CA -3.117 55.102 58.100 0.199 0.000 1.033 13 Y CB 1.779 40.453 38.460 0.356 0.000 1.245 13 Y HN 0.416 nan 8.280 nan 0.000 0.455 14 P HA 0.150 nan 4.420 nan 0.000 0.280 14 P C -0.027 177.295 177.300 0.037 0.000 1.244 14 P CA -0.201 62.919 63.100 0.033 0.000 0.784 14 P CB 2.062 33.823 31.700 0.103 0.000 0.913 15 S N 2.191 117.863 115.700 -0.047 0.000 2.402 15 S HA -0.059 4.411 4.470 0.000 0.000 0.229 15 S C 0.896 175.529 174.600 0.054 0.000 1.021 15 S CA 0.990 59.203 58.200 0.023 0.000 0.974 15 S CB -0.192 63.002 63.200 -0.010 0.000 0.800 15 S HN 0.485 nan 8.310 nan 0.000 0.484 16 R N 1.473 121.988 120.500 0.024 0.000 2.637 16 R HA 0.381 4.721 4.340 0.000 0.000 0.291 16 R C -3.004 173.285 176.300 -0.018 0.000 0.963 16 R CA -2.166 53.937 56.100 0.005 0.000 0.901 16 R CB 0.686 30.985 30.300 -0.001 0.000 1.160 16 R HN 0.047 nan 8.270 nan 0.000 0.457 17 P HA 0.096 nan 4.420 nan 0.000 0.276 17 P C -0.070 177.205 177.300 -0.042 0.000 1.264 17 P CA -0.137 62.931 63.100 -0.053 0.000 0.769 17 P CB 0.781 32.434 31.700 -0.080 0.000 0.840 18 R N 2.066 122.565 120.500 -0.002 0.000 2.159 18 R HA -0.201 4.139 4.340 0.000 0.000 0.252 18 R C 1.988 178.297 176.300 0.015 0.000 1.144 18 R CA 2.284 58.400 56.100 0.027 0.000 0.961 18 R CB -1.591 28.729 30.300 0.033 0.000 0.877 18 R HN 0.449 nan 8.270 nan 0.000 0.444 19 V N -0.595 119.315 119.914 -0.007 0.000 2.380 19 V HA -0.228 3.892 4.120 0.000 0.000 0.251 19 V C 2.117 178.200 176.094 -0.019 0.000 1.063 19 V CA 1.871 64.167 62.300 -0.007 0.000 1.055 19 V CB -0.795 31.020 31.823 -0.014 0.000 0.657 19 V HN 0.270 nan 8.190 nan 0.000 0.455 20 L N 0.272 121.447 121.223 -0.079 0.000 2.376 20 L HA 0.054 4.394 4.340 0.000 0.000 0.219 20 L C 0.800 177.595 176.870 -0.126 0.000 1.133 20 L CA 0.743 55.493 54.840 -0.149 0.000 0.816 20 L CB -0.671 41.163 42.059 -0.376 0.000 0.933 20 L HN 0.419 nan 8.230 nan 0.000 0.449 21 N N 1.936 120.621 118.700 -0.025 0.000 3.245 21 N HA 0.034 4.774 4.740 0.000 0.000 0.296 21 N C -0.219 175.400 175.510 0.181 0.000 1.254 21 N CA -0.043 53.080 53.050 0.120 0.000 1.190 21 N CB -0.383 38.242 38.487 0.229 0.000 1.460 21 N HN 0.417 nan 8.380 nan 0.000 0.538 22 N N -1.380 117.430 118.700 0.185 0.000 2.643 22 N HA 0.190 4.930 4.740 0.000 0.000 0.305 22 N C 1.062 176.680 175.510 0.179 0.000 1.283 22 N CA -0.580 52.562 53.050 0.153 0.000 0.946 22 N CB 0.006 38.554 38.487 0.102 0.000 1.149 22 N HN 0.022 nan 8.380 nan 0.000 0.600 23 S N -1.606 114.167 115.700 0.121 0.000 2.383 23 S HA -0.126 4.344 4.470 0.000 0.000 0.227 23 S C 1.576 176.241 174.600 0.108 0.000 1.026 23 S CA 1.372 59.632 58.200 0.100 0.000 0.981 23 S CB -1.208 62.036 63.200 0.073 0.000 0.818 23 S HN 0.654 nan 8.310 nan 0.000 0.472 24 T N 1.867 116.493 114.554 0.119 0.000 2.720 24 T HA -0.016 4.334 4.350 0.000 0.000 0.268 24 T C 1.273 176.074 174.700 0.169 0.000 1.037 24 T CA 1.451 63.625 62.100 0.123 0.000 1.144 24 T CB -0.572 68.356 68.868 0.100 0.000 0.864 24 T HN 0.422 nan 8.240 nan 0.000 0.444 25 F N 1.848 121.826 119.950 0.047 0.000 2.075 25 F HA -0.038 4.489 4.527 0.000 0.000 0.297 25 F C 2.005 177.801 175.800 -0.007 0.000 1.113 25 F CA 0.710 58.729 58.000 0.031 0.000 1.218 25 F CB -0.744 38.291 39.000 0.059 0.000 0.984 25 F HN 0.044 nan 8.300 nan 0.000 0.472 26 L N 1.017 122.227 121.223 -0.021 0.000 2.127 26 L HA -0.124 4.216 4.340 0.000 0.000 0.211 26 L C 1.307 178.121 176.870 -0.093 0.000 1.089 26 L CA 1.474 56.240 54.840 -0.125 0.000 0.757 26 L CB -1.179 40.873 42.059 -0.011 0.000 0.899 26 L HN 0.286 nan 8.230 nan 0.000 0.434 30 S N 0.838 116.471 115.700 -0.111 0.000 2.372 30 S HA -0.228 4.242 4.470 0.000 0.000 0.227 30 S C 1.341 175.783 174.600 -0.264 0.000 1.044 30 S CA 2.353 60.437 58.200 -0.192 0.000 1.050 30 S CB -0.369 62.709 63.200 -0.205 0.000 0.901 30 S HN 0.481 nan 8.310 nan 0.000 0.447 31 W N 1.111 122.387 121.300 -0.040 0.000 2.658 31 W HA 0.234 4.894 4.660 0.000 0.000 0.263 31 W C 1.873 178.381 176.519 -0.018 0.000 1.274 31 W CA -0.386 56.950 57.345 -0.015 0.000 1.343 31 W CB -0.296 29.169 29.460 0.008 0.000 1.106 31 W HN 0.170 nan 8.180 nan 0.000 0.615 32 I N 0.386 121.040 120.570 0.139 0.000 2.151 32 I HA -0.219 3.951 4.170 0.000 0.000 0.243 32 I C 2.463 178.596 176.117 0.027 0.000 1.080 32 I CA 2.070 63.410 61.300 0.066 0.000 1.339 32 I CB -1.943 36.065 38.000 0.014 0.000 1.039 32 I HN 0.097 nan 8.210 nan 0.000 0.409 33 G N 0.914 109.698 108.800 -0.025 0.000 2.414 33 G HA2 -0.152 3.808 3.960 0.000 0.000 0.215 33 G HA3 -0.152 3.808 3.960 0.000 0.000 0.215 33 G C 1.843 176.706 174.900 -0.061 0.000 1.188 33 G CA 0.515 45.585 45.100 -0.051 0.000 0.783 33 G HN 0.336 nan 8.290 nan 0.000 0.537 34 I N 0.685 121.183 120.570 -0.119 0.000 2.127 34 I HA -0.167 4.003 4.170 0.000 0.000 0.241 34 I C 2.805 178.914 176.117 -0.013 0.000 1.075 34 I CA 1.268 62.488 61.300 -0.134 0.000 1.334 34 I CB -0.139 37.657 38.000 -0.339 0.000 1.040 34 I HN 0.087 nan 8.210 nan 0.000 0.405 35 E N 0.653 120.893 120.200 0.067 0.000 2.072 35 E HA -0.149 4.201 4.350 0.000 0.000 0.191 35 E C 2.369 178.995 176.600 0.043 0.000 0.985 35 E CA 1.131 57.588 56.400 0.095 0.000 0.801 35 E CB -0.349 29.438 29.700 0.144 0.000 0.750 35 E HN 0.501 nan 8.360 nan 0.000 0.452 36 L N 0.234 121.474 121.223 0.027 0.000 2.083 36 L HA -0.112 4.228 4.340 0.000 0.000 0.209 36 L C 2.488 179.361 176.870 0.005 0.000 1.083 36 L CA 1.318 56.166 54.840 0.013 0.000 0.752 36 L CB -0.716 41.350 42.059 0.012 0.000 0.899 36 L HN 0.192 nan 8.230 nan 0.000 0.433 37 G N -0.186 108.612 108.800 -0.003 0.000 2.422 37 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 37 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 37 G C 1.671 176.568 174.900 -0.004 0.000 1.146 37 G CA 0.509 45.602 45.100 -0.011 0.000 0.769 37 G HN 0.285 nan 8.290 nan 0.000 0.547 38 K N -0.068 120.335 120.400 0.005 0.000 2.152 38 K HA -0.020 4.300 4.320 0.000 0.000 0.206 38 K C 1.982 178.588 176.600 0.010 0.000 1.048 38 K CA 0.783 57.078 56.287 0.013 0.000 0.933 38 K CB -0.047 32.473 32.500 0.033 0.000 0.721 38 K HN 0.163 nan 8.250 nan 0.000 0.447 39 R N -0.366 120.139 120.500 0.008 0.000 2.586 39 R HA 0.106 4.446 4.340 0.000 0.000 0.306 39 R C 0.431 176.731 176.300 -0.000 0.000 1.079 39 R CA 0.352 56.453 56.100 0.003 0.000 1.083 39 R CB 0.731 31.032 30.300 0.000 0.000 1.306 39 R HN 0.313 nan 8.270 nan 0.000 0.567 40 G N 1.215 110.015 108.800 0.000 0.000 2.168 40 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 40 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 40 G C 0.009 174.910 174.900 0.001 0.000 0.997 40 G CA 0.122 45.222 45.100 -0.000 0.000 0.708 40 G HN 0.250 nan 8.290 nan 0.000 0.520 41 L N 0.853 122.078 121.223 0.003 0.000 2.322 41 L HA 0.463 4.803 4.340 0.000 0.000 0.281 41 L C -0.220 176.656 176.870 0.009 0.000 1.014 41 L CA -1.213 53.631 54.840 0.007 0.000 0.815 41 L CB 1.323 43.387 42.059 0.009 0.000 1.247 41 L HN -0.016 nan 8.230 nan 0.000 0.421 42 D N 2.468 122.876 120.400 0.015 0.000 2.339 42 D HA 0.265 4.905 4.640 0.000 0.000 0.245 42 D C -0.478 175.836 176.300 0.024 0.000 1.115 42 D CA -0.215 53.794 54.000 0.016 0.000 0.917 42 D CB 2.329 43.142 40.800 0.020 0.000 1.192 42 D HN 0.093 nan 8.370 nan 0.000 0.428 43 L N 2.411 123.645 121.223 0.019 0.000 2.295 43 L HA 0.288 4.628 4.340 0.000 0.000 0.281 43 L C -0.952 175.943 176.870 0.040 0.000 1.018 43 L CA -0.385 54.472 54.840 0.028 0.000 0.841 43 L CB 0.572 42.638 42.059 0.011 0.000 1.218 43 L HN 0.230 nan 8.230 nan 0.000 0.424 44 L N 5.233 126.491 121.223 0.058 0.000 2.319 44 L HA 0.297 4.637 4.340 0.000 0.000 0.280 44 L C -0.525 176.398 176.870 0.088 0.000 1.099 44 L CA -0.449 54.433 54.840 0.070 0.000 0.828 44 L CB 1.389 43.495 42.059 0.078 0.000 1.150 44 L HN 0.542 nan 8.230 nan 0.000 0.442 45 L N 6.452 127.733 121.223 0.097 0.000 2.287 45 L HA 0.492 4.832 4.340 0.000 0.000 0.287 45 L C -0.270 176.689 176.870 0.148 0.000 1.022 45 L CA -0.128 54.798 54.840 0.144 0.000 0.814 45 L CB 1.328 43.477 42.059 0.151 0.000 1.217 45 L HN 0.432 nan 8.230 nan 0.000 0.420 46 I N 3.829 124.496 120.570 0.161 0.000 2.464 46 I HA 0.551 4.721 4.170 0.000 0.000 0.277 46 I C -2.595 173.504 176.117 -0.031 0.000 1.040 46 I CA -2.049 59.300 61.300 0.082 0.000 1.153 46 I CB 1.093 39.138 38.000 0.075 0.000 1.274 46 I HN 0.379 nan 8.210 nan 0.000 0.469 47 P HA 0.191 nan 4.420 nan 0.000 0.279 47 P C -0.847 176.288 177.300 -0.275 0.000 1.239 47 P CA 0.014 62.774 63.100 -0.566 0.000 0.789 47 P CB 0.832 32.293 31.700 -0.398 0.000 0.933 48 D N 1.684 121.921 120.400 -0.271 0.000 2.249 48 D HA 0.104 4.744 4.640 0.000 0.000 0.246 48 D C -0.064 176.184 176.300 -0.086 0.000 1.114 48 D CA -0.348 53.591 54.000 -0.102 0.000 0.854 48 D CB 0.411 41.196 40.800 -0.026 0.000 1.132 48 D HN 0.251 nan 8.370 nan 0.000 0.461 49 E N 3.345 123.510 120.200 -0.057 0.000 2.760 49 E HA -0.052 4.298 4.350 0.000 0.000 0.268 49 E C -1.914 174.666 176.600 -0.034 0.000 0.935 49 E CA -0.573 55.800 56.400 -0.045 0.000 0.960 49 E CB 0.375 30.048 29.700 -0.045 0.000 0.931 49 E HN 0.306 nan 8.360 nan 0.000 0.483 50 P HA -0.100 nan 4.420 nan 0.000 0.258 50 P C 0.412 177.696 177.300 -0.025 0.000 1.187 50 P CA 0.956 64.044 63.100 -0.019 0.000 0.767 50 P CB 0.653 32.345 31.700 -0.014 0.000 0.770 51 G N 3.029 111.816 108.800 -0.022 0.000 3.382 51 G HA2 -0.144 3.816 3.960 0.000 0.000 0.214 51 G HA3 -0.144 3.816 3.960 0.000 0.000 0.214 51 G C 0.085 174.971 174.900 -0.023 0.000 1.025 51 G CA -0.011 45.069 45.100 -0.034 0.000 0.869 51 G HN 0.379 nan 8.290 nan 0.000 0.458 52 E N -0.178 120.026 120.200 0.006 0.000 2.637 52 E HA -0.183 4.167 4.350 0.000 0.000 0.265 52 E C 1.369 178.018 176.600 0.082 0.000 1.073 52 E CA 1.190 57.634 56.400 0.074 0.000 0.778 52 E CB -0.961 28.792 29.700 0.088 0.000 1.362 52 E HN 0.515 nan 8.360 nan 0.000 0.413 53 K N -0.277 120.083 120.400 -0.067 0.000 2.365 53 K HA -0.023 4.297 4.320 0.000 0.000 0.197 53 K C 0.442 176.681 176.600 -0.601 0.000 1.042 53 K CA 0.957 57.059 56.287 -0.309 0.000 0.987 53 K CB -0.308 32.041 32.500 -0.252 0.000 0.779 53 K HN 0.618 nan 8.250 nan 0.000 0.484 54 Y N -0.708 119.542 120.300 -0.083 0.000 3.396 54 Y HA -0.317 4.233 4.550 0.000 0.000 0.214 54 Y C 0.873 176.709 175.900 -0.106 0.000 1.203 54 Y CA 0.543 58.594 58.100 -0.082 0.000 1.401 54 Y CB -2.639 35.783 38.460 -0.064 0.000 1.409 54 Y HN -0.011 nan 8.280 nan 0.000 0.594 55 Q N 1.874 121.590 119.800 -0.140 0.000 2.112 55 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 55 Q C 2.467 178.457 176.000 -0.017 0.000 0.987 55 Q CA 2.829 58.557 55.803 -0.125 0.000 0.858 55 Q CB -0.334 28.328 28.738 -0.126 0.000 0.905 55 Q HN 0.845 nan 8.270 nan 0.000 0.420 56 S N -0.589 115.120 115.700 0.016 0.000 2.428 56 S HA -0.116 4.354 4.470 0.000 0.000 0.230 56 S C 1.863 176.529 174.600 0.111 0.000 1.014 56 S CA 0.825 59.067 58.200 0.071 0.000 0.957 56 S CB -0.439 62.787 63.200 0.043 0.000 0.784 56 S HN 0.458 nan 8.310 nan 0.000 0.499 57 L N 0.988 122.273 121.223 0.103 0.000 1.994 57 L HA 0.002 4.342 4.340 0.000 0.000 0.208 57 L C 2.439 179.370 176.870 0.101 0.000 1.071 57 L CA 1.624 56.529 54.840 0.107 0.000 0.745 57 L CB -0.383 41.768 42.059 0.154 0.000 0.892 57 L HN 0.294 nan 8.230 nan 0.000 0.431 58 I N -0.840 119.783 120.570 0.089 0.000 2.127 58 I HA -0.390 3.780 4.170 0.000 0.000 0.241 58 I C 2.596 178.764 176.117 0.084 0.000 1.075 58 I CA 1.725 63.055 61.300 0.050 0.000 1.334 58 I CB -0.835 37.054 38.000 -0.185 0.000 1.040 58 I HN 0.450 nan 8.210 nan 0.000 0.405 59 H N 0.981 120.042 119.070 -0.014 0.000 2.289 59 H HA -0.260 4.296 4.556 0.000 0.000 0.294 59 H C 2.318 177.645 175.328 -0.001 0.000 1.095 59 H CA 2.136 58.179 56.048 -0.007 0.000 1.256 59 H CB -0.007 29.747 29.762 -0.013 0.000 1.359 59 H HN 0.143 nan 8.280 nan 0.000 0.487 60 L N 0.534 121.725 121.223 -0.054 0.000 2.012 60 L HA -0.173 4.167 4.340 0.000 0.000 0.210 60 L C 2.933 179.691 176.870 -0.186 0.000 1.073 60 L CA 1.110 55.879 54.840 -0.117 0.000 0.748 60 L CB -0.841 41.202 42.059 -0.026 0.000 0.891 60 L HN 0.141 nan 8.230 nan 0.000 0.431 61 V N -0.745 119.029 119.914 -0.233 0.000 2.343 61 V HA -0.294 3.826 4.120 0.000 0.000 0.247 61 V C 2.413 178.416 176.094 -0.152 0.000 1.051 61 V CA 1.858 63.897 62.300 -0.436 0.000 1.036 61 V CB -0.506 31.129 31.823 -0.314 0.000 0.654 61 V HN 0.494 nan 8.190 nan 0.000 0.451 62 E N -0.554 119.619 120.200 -0.046 0.000 2.047 62 E HA -0.197 4.153 4.350 0.000 0.000 0.191 62 E C 2.286 178.864 176.600 -0.037 0.000 0.987 62 E CA 1.652 58.051 56.400 -0.001 0.000 0.799 62 E CB -0.280 29.436 29.700 0.028 0.000 0.752 62 E HN 0.493 nan 8.360 nan 0.000 0.449 63 T N -0.533 113.940 114.554 -0.135 0.000 3.055 63 T HA -0.047 4.303 4.350 0.000 0.000 0.265 63 T C 0.304 174.972 174.700 -0.053 0.000 1.111 63 T CA 0.275 62.284 62.100 -0.151 0.000 1.118 63 T CB -0.139 68.498 68.868 -0.385 0.000 0.909 63 T HN 0.101 nan 8.240 nan 0.000 0.501 64 R N 0.517 121.017 120.500 0.000 0.000 3.416 64 R HA -0.126 4.214 4.340 0.000 0.000 0.263 64 R C 0.614 176.962 176.300 0.080 0.000 1.053 64 R CA 0.244 56.409 56.100 0.108 0.000 0.705 64 R CB -0.902 29.479 30.300 0.134 0.000 1.124 64 R HN 0.271 nan 8.270 nan 0.000 0.444 65 R N -0.224 120.296 120.500 0.034 0.000 2.339 65 R HA 0.112 4.452 4.340 0.000 0.000 0.199 65 R C 0.366 176.714 176.300 0.081 0.000 1.018 65 R CA 0.488 56.611 56.100 0.038 0.000 1.036 65 R CB 0.504 30.810 30.300 0.010 0.000 0.899 65 R HN 0.097 nan 8.270 nan 0.000 0.473 66 V N 0.156 120.156 119.914 0.143 0.000 2.969 66 V HA 0.043 4.163 4.120 0.000 0.000 0.304 66 V C -0.267 175.987 176.094 0.267 0.000 1.192 66 V CA -0.607 61.804 62.300 0.185 0.000 0.962 66 V CB 2.728 34.663 31.823 0.188 0.000 1.045 66 V HN -0.095 nan 8.190 nan 0.000 0.428 67 D N 2.309 122.797 120.400 0.147 0.000 2.123 67 D HA 0.320 4.960 4.640 0.000 0.000 0.200 67 D C 0.502 176.772 176.300 -0.050 0.000 0.976 67 D CA 1.807 55.826 54.000 0.031 0.000 0.831 67 D CB 0.401 41.200 40.800 -0.002 0.000 0.974 67 D HN 0.777 nan 8.370 nan 0.000 0.469 68 A N -0.935 121.965 122.820 0.132 0.000 2.588 68 A HA 0.652 4.972 4.320 0.000 0.000 0.290 68 A C -1.867 175.917 177.584 0.333 0.000 1.136 68 A CA -0.542 51.604 52.037 0.183 0.000 0.681 68 A CB 0.922 19.946 19.000 0.040 0.000 1.282 68 A HN 0.048 nan 8.150 nan 0.000 0.421 69 L N 0.312 121.754 121.223 0.364 0.000 2.362 69 L HA 0.714 5.054 4.340 0.000 0.000 0.271 69 L C -1.165 175.866 176.870 0.267 0.000 1.002 69 L CA -0.294 54.734 54.840 0.314 0.000 0.818 69 L CB 1.832 44.092 42.059 0.336 0.000 1.298 69 L HN 0.605 nan 8.230 nan 0.000 0.420 70 I N 4.189 124.886 120.570 0.210 0.000 2.362 70 I HA 0.385 4.555 4.170 0.000 0.000 0.289 70 I C -0.894 175.345 176.117 0.204 0.000 0.994 70 I CA -0.846 60.575 61.300 0.200 0.000 1.158 70 I CB 1.742 39.830 38.000 0.147 0.000 1.315 70 I HN 0.132 nan 8.210 nan 0.000 0.451 71 V N 6.089 126.140 119.914 0.230 0.000 2.311 71 V HA 0.559 4.679 4.120 0.000 0.000 0.275 71 V C 0.491 176.700 176.094 0.192 0.000 1.022 71 V CA -0.440 61.975 62.300 0.193 0.000 0.830 71 V CB 1.192 33.114 31.823 0.166 0.000 1.012 71 V HN 0.837 nan 8.190 nan 0.000 0.452 72 A N 3.694 126.623 122.820 0.181 0.000 2.295 72 A HA 0.740 5.060 4.320 0.000 0.000 0.318 72 A C 0.248 177.883 177.584 0.086 0.000 1.134 72 A CA -0.334 51.778 52.037 0.125 0.000 0.827 72 A CB 0.112 19.219 19.000 0.178 0.000 1.136 72 A HN 1.059 nan 8.150 nan 0.000 0.493 73 H N 0.039 119.218 119.070 0.182 0.000 2.847 73 H HA -0.111 4.445 4.556 0.000 0.000 0.336 73 H C 0.091 175.466 175.328 0.078 0.000 1.221 73 H CA 0.731 56.839 56.048 0.099 0.000 1.162 73 H CB -2.461 27.319 29.762 0.030 0.000 1.566 73 H HN 0.732 nan 8.280 nan 0.000 0.430 74 T N 2.125 116.794 114.554 0.191 0.000 2.932 74 T HA 0.248 4.598 4.350 0.000 0.000 0.312 74 T C 1.129 175.860 174.700 0.052 0.000 1.071 74 T CA -0.085 62.076 62.100 0.102 0.000 1.128 74 T CB 1.362 70.288 68.868 0.096 0.000 0.984 74 T HN 0.310 nan 8.240 nan 0.000 0.549 75 Q N 2.254 122.055 119.800 0.003 0.000 2.359 75 Q HA 0.261 4.601 4.340 0.000 0.000 0.275 75 Q C -1.878 174.097 176.000 -0.042 0.000 1.082 75 Q CA -2.364 53.424 55.803 -0.024 0.000 0.849 75 Q CB 1.422 30.149 28.738 -0.018 0.000 1.377 75 Q HN 0.258 nan 8.270 nan 0.000 0.452 76 P HA -0.130 nan 4.420 nan 0.000 0.217 76 P C -0.333 177.005 177.300 0.063 0.000 1.150 76 P CA 1.369 64.506 63.100 0.062 0.000 0.832 76 P CB 0.412 32.178 31.700 0.110 0.000 0.787 77 E N 0.228 120.384 120.200 -0.073 0.000 2.255 77 E HA 0.143 4.493 4.350 0.000 0.000 0.245 77 E C -1.014 175.370 176.600 -0.361 0.000 0.909 77 E CA -0.204 56.055 56.400 -0.235 0.000 0.747 77 E CB 0.717 30.248 29.700 -0.282 0.000 1.215 77 E HN 0.060 nan 8.360 nan 0.000 0.424 78 D N 2.991 123.193 120.400 -0.329 0.000 2.414 78 D HA 0.139 4.779 4.640 0.000 0.000 0.232 78 D C 0.449 176.575 176.300 -0.290 0.000 1.070 78 D CA -0.624 53.231 54.000 -0.243 0.000 0.839 78 D CB 0.526 41.241 40.800 -0.142 0.000 1.079 78 D HN 0.155 nan 8.370 nan 0.000 0.521 79 F N 2.667 122.580 119.950 -0.062 0.000 2.365 79 F HA -0.086 4.442 4.527 0.000 0.000 0.300 79 F C 2.576 178.277 175.800 -0.164 0.000 1.090 79 F CA 0.656 58.641 58.000 -0.025 0.000 1.408 79 F CB -0.014 39.058 39.000 0.120 0.000 1.060 79 F HN 0.421 nan 8.300 nan 0.000 0.534 80 R N 0.588 120.903 120.500 -0.308 0.000 2.173 80 R HA 0.013 4.353 4.340 0.000 0.000 0.208 80 R C 1.805 177.909 176.300 -0.327 0.000 1.035 80 R CA 0.930 56.660 56.100 -0.617 0.000 1.004 80 R CB -0.972 28.689 30.300 -1.065 0.000 0.917 80 R HN 0.321 nan 8.270 nan 0.000 0.462 81 L N 1.347 122.370 121.223 -0.335 0.000 2.056 81 L HA -0.120 4.220 4.340 0.000 0.000 0.207 81 L C 2.815 179.455 176.870 -0.382 0.000 1.078 81 L CA 1.567 56.109 54.840 -0.497 0.000 0.749 81 L CB -0.580 41.237 42.059 -0.404 0.000 0.901 81 L HN 0.213 nan 8.230 nan 0.000 0.433 82 Q N -0.876 118.803 119.800 -0.202 0.000 2.077 82 Q HA -0.295 4.045 4.340 0.000 0.000 0.206 82 Q C 2.188 178.190 176.000 0.003 0.000 0.989 82 Q CA 2.318 58.073 55.803 -0.080 0.000 0.853 82 Q CB -0.428 28.297 28.738 -0.021 0.000 0.907 82 Q HN 0.455 nan 8.270 nan 0.000 0.418 83 Y N 1.207 121.472 120.300 -0.059 0.000 2.128 83 Y HA -0.257 4.293 4.550 0.000 0.000 0.284 83 Y C 1.764 177.642 175.900 -0.036 0.000 1.154 83 Y CA 1.525 59.626 58.100 0.003 0.000 1.149 83 Y CB -0.346 38.161 38.460 0.078 0.000 0.976 83 Y HN 0.021 nan 8.280 nan 0.000 0.505 84 L N -0.016 121.019 121.223 -0.314 0.000 1.988 84 L HA -0.256 4.084 4.340 0.000 0.000 0.207 84 L C 2.739 179.529 176.870 -0.133 0.000 1.071 84 L CA 1.970 56.605 54.840 -0.343 0.000 0.744 84 L CB -0.906 40.881 42.059 -0.453 0.000 0.893 84 L HN 0.259 nan 8.230 nan 0.000 0.433 85 Q N 0.290 120.031 119.800 -0.099 0.000 2.045 85 Q HA -0.280 4.060 4.340 0.000 0.000 0.206 85 Q C 2.352 178.384 176.000 0.054 0.000 0.991 85 Q CA 1.783 57.661 55.803 0.125 0.000 0.851 85 Q CB -0.012 28.800 28.738 0.123 0.000 0.911 85 Q HN 0.193 nan 8.270 nan 0.000 0.418 86 K N -0.018 120.374 120.400 -0.013 0.000 2.074 86 K HA -0.173 4.147 4.320 0.000 0.000 0.209 86 K C 1.802 178.384 176.600 -0.031 0.000 1.048 86 K CA 1.467 57.749 56.287 -0.007 0.000 0.926 86 K CB -0.010 32.495 32.500 0.008 0.000 0.713 86 K HN 0.405 nan 8.250 nan 0.000 0.444 87 Q N 0.239 119.966 119.800 -0.121 0.000 2.365 87 Q HA 0.042 4.382 4.340 0.000 0.000 0.203 87 Q C -0.330 175.685 176.000 0.025 0.000 0.929 87 Q CA -0.135 55.604 55.803 -0.106 0.000 0.948 87 Q CB 0.057 28.596 28.738 -0.333 0.000 1.043 87 Q HN 0.329 nan 8.270 nan 0.000 0.505 88 N N 0.516 119.254 118.700 0.063 0.000 2.716 88 N HA -0.230 4.510 4.740 0.000 0.000 0.250 88 N C -0.930 174.662 175.510 0.137 0.000 1.033 88 N CA 0.294 53.406 53.050 0.102 0.000 0.727 88 N CB -0.875 37.648 38.487 0.058 0.000 0.950 88 N HN 0.166 nan 8.380 nan 0.000 0.541 89 F N 1.202 121.176 119.950 0.040 0.000 2.385 89 F HA 0.396 4.923 4.527 0.000 0.000 0.336 89 F C -1.820 174.085 175.800 0.176 0.000 1.100 89 F CA -1.938 56.103 58.000 0.068 0.000 1.116 89 F CB 0.949 39.963 39.000 0.023 0.000 1.166 89 F HN -0.074 nan 8.300 nan 0.000 0.511 90 P HA 0.193 nan 4.420 nan 0.000 0.271 90 P C -1.471 175.988 177.300 0.265 0.000 1.220 90 P CA 0.272 63.358 63.100 -0.023 0.000 0.768 90 P CB 0.212 31.788 31.700 -0.206 0.000 0.848 91 F N 1.845 121.863 119.950 0.112 0.000 2.641 91 F HA 0.673 5.200 4.527 0.000 0.000 0.308 91 F C -2.149 173.730 175.800 0.132 0.000 1.105 91 F CA -1.602 56.490 58.000 0.152 0.000 0.964 91 F CB 1.064 40.172 39.000 0.181 0.000 1.294 91 F HN 0.095 nan 8.300 nan 0.000 0.442 92 L N 3.510 124.838 121.223 0.175 0.000 2.313 92 L HA 0.910 5.251 4.340 0.000 0.000 0.283 92 L C -0.739 176.340 176.870 0.349 0.000 1.013 92 L CA -0.605 54.310 54.840 0.126 0.000 0.816 92 L CB 1.479 43.575 42.059 0.061 0.000 1.236 92 L HN 1.002 nan 8.230 nan 0.000 0.419 93 A N 6.130 129.209 122.820 0.432 0.000 2.260 93 A HA 0.565 4.885 4.320 0.000 0.000 0.308 93 A C -0.463 177.355 177.584 0.390 0.000 1.254 93 A CA -0.518 51.804 52.037 0.474 0.000 0.874 93 A CB 0.136 19.508 19.000 0.620 0.000 1.153 93 A HN 0.767 nan 8.150 nan 0.000 0.527 94 L N 3.715 125.122 121.223 0.306 0.000 2.399 94 L HA 0.531 4.871 4.340 0.000 0.000 0.257 94 L C 0.908 177.907 176.870 0.216 0.000 1.236 94 L CA 0.358 55.357 54.840 0.264 0.000 1.144 94 L CB -0.884 41.321 42.059 0.243 0.000 1.379 94 L HN 1.053 nan 8.230 nan 0.000 0.414 95 G N 1.668 110.592 108.800 0.206 0.000 2.357 95 G HA2 0.085 4.045 3.960 0.000 0.000 0.289 95 G HA3 0.085 4.045 3.960 0.000 0.000 0.289 95 G C -1.391 173.549 174.900 0.068 0.000 1.302 95 G CA -1.043 44.132 45.100 0.124 0.000 0.936 95 G HN 0.321 nan 8.290 nan 0.000 0.513 96 R N -0.043 120.417 120.500 -0.066 0.000 2.483 96 R HA 0.649 4.989 4.340 0.000 0.000 0.303 96 R C -0.289 175.914 176.300 -0.162 0.000 0.987 96 R CA -0.408 55.584 56.100 -0.180 0.000 0.881 96 R CB 1.853 31.845 30.300 -0.513 0.000 1.177 96 R HN 0.651 nan 8.270 nan 0.000 0.451 97 S N 0.993 116.599 115.700 -0.156 0.000 2.690 97 S HA 0.343 4.813 4.470 0.000 0.000 0.291 97 S C -0.631 173.799 174.600 -0.283 0.000 1.138 97 S CA -0.651 57.422 58.200 -0.211 0.000 1.013 97 S CB 0.596 63.672 63.200 -0.206 0.000 1.053 97 S HN 0.578 nan 8.310 nan 0.000 0.539 98 H N 1.219 120.199 119.070 -0.150 0.000 2.767 98 H HA 0.542 5.098 4.556 0.000 0.000 0.316 98 H C -0.493 174.734 175.328 -0.167 0.000 1.059 98 H CA 0.215 56.193 56.048 -0.115 0.000 1.461 98 H CB 0.339 30.046 29.762 -0.092 0.000 1.475 98 H HN 0.307 nan 8.280 nan 0.000 0.531 99 L N 4.508 125.715 121.223 -0.027 0.000 2.434 99 L HA 0.263 4.603 4.340 0.000 0.000 0.260 99 L C -1.356 175.544 176.870 0.050 0.000 0.983 99 L CA -1.867 52.940 54.840 -0.055 0.000 0.820 99 L CB 2.597 44.532 42.059 -0.208 0.000 1.361 99 L HN 0.568 nan 8.230 nan 0.000 0.410 100 P HA -0.057 nan 4.420 nan 0.000 0.221 100 P C -0.148 177.207 177.300 0.092 0.000 1.145 100 P CA 1.252 64.389 63.100 0.062 0.000 0.795 100 P CB 0.307 32.035 31.700 0.045 0.000 0.775 101 K N -1.401 119.075 120.400 0.127 0.000 2.469 101 K HA 0.491 4.811 4.320 0.000 0.000 0.268 101 K C -2.804 173.952 176.600 0.260 0.000 1.027 101 K CA -2.289 54.090 56.287 0.154 0.000 0.893 101 K CB 0.673 33.243 32.500 0.118 0.000 1.460 101 K HN -0.255 nan 8.250 nan 0.000 0.449 102 P HA 0.161 nan 4.420 nan 0.000 0.271 102 P C -1.169 176.336 177.300 0.342 0.000 1.233 102 P CA 0.165 63.415 63.100 0.252 0.000 0.789 102 P CB 0.136 31.889 31.700 0.089 0.000 0.951 103 Y N -2.649 117.715 120.300 0.107 0.000 2.656 103 Y HA 0.713 5.263 4.550 0.000 0.000 0.334 103 Y C -1.344 174.528 175.900 -0.048 0.000 1.179 103 Y CA -1.926 56.191 58.100 0.027 0.000 1.050 103 Y CB 0.507 39.107 38.460 0.234 0.000 1.308 103 Y HN 0.411 nan 8.280 nan 0.000 0.456 104 A N 3.467 126.146 122.820 -0.235 0.000 2.347 104 A HA 0.560 4.880 4.320 0.000 0.000 0.287 104 A C -0.795 176.770 177.584 -0.031 0.000 1.199 104 A CA -0.307 51.560 52.037 -0.284 0.000 0.851 104 A CB -0.374 18.438 19.000 -0.313 0.000 1.118 104 A HN 0.904 nan 8.150 nan 0.000 0.525 105 W N 1.657 122.861 121.300 -0.160 0.000 3.033 105 W HA 0.739 5.399 4.660 0.000 0.000 0.336 105 W C -2.506 174.039 176.519 0.044 0.000 1.173 105 W CA -1.556 55.788 57.345 -0.002 0.000 1.185 105 W CB 1.071 30.534 29.460 0.005 0.000 1.425 105 W HN 0.502 nan 8.180 nan 0.000 0.536 106 F N 3.186 123.309 119.950 0.289 0.000 2.539 106 F HA 0.562 5.089 4.527 0.000 0.000 0.318 106 F C -1.540 174.387 175.800 0.213 0.000 1.135 106 F CA -0.901 57.150 58.000 0.085 0.000 0.915 106 F CB 1.552 40.469 39.000 -0.139 0.000 1.176 106 F HN 0.404 nan 8.300 nan 0.000 0.440 107 D N 3.702 123.920 120.400 -0.304 0.000 2.622 107 D HA 0.394 5.034 4.640 0.000 0.000 0.255 107 D C -1.537 174.522 176.300 -0.401 0.000 1.246 107 D CA -0.210 53.642 54.000 -0.246 0.000 0.795 107 D CB 1.741 42.540 40.800 -0.002 0.000 1.369 107 D HN 0.243 nan 8.370 nan 0.000 0.425 108 F N 0.363 120.228 119.950 -0.141 0.000 2.403 108 F HA 0.268 4.795 4.527 0.000 0.000 0.326 108 F C 1.053 176.908 175.800 0.092 0.000 1.081 108 F CA -0.676 57.340 58.000 0.028 0.000 1.041 108 F CB 0.910 39.955 39.000 0.075 0.000 1.234 108 F HN 0.064 nan 8.300 nan 0.000 0.503 109 D N 1.821 122.428 120.400 0.346 0.000 2.435 109 D HA 0.044 4.684 4.640 0.000 0.000 0.230 109 D C 0.599 177.084 176.300 0.309 0.000 1.215 109 D CA 0.270 54.432 54.000 0.270 0.000 0.947 109 D CB 0.041 40.987 40.800 0.242 0.000 1.048 109 D HN 0.406 nan 8.370 nan 0.000 0.512 110 N N 1.881 120.743 118.700 0.270 0.000 2.171 110 N HA -0.177 4.563 4.740 0.000 0.000 0.184 110 N C 1.707 177.378 175.510 0.269 0.000 1.021 110 N CA 0.525 53.732 53.050 0.262 0.000 0.854 110 N CB -0.317 38.264 38.487 0.156 0.000 0.994 110 N HN 0.604 nan 8.380 nan 0.000 0.426 111 H N 1.348 120.502 119.070 0.140 0.000 2.353 111 H HA -0.087 4.469 4.556 0.000 0.000 0.298 111 H C 1.663 177.075 175.328 0.141 0.000 1.103 111 H CA 1.869 57.986 56.048 0.115 0.000 1.293 111 H CB 0.183 29.987 29.762 0.070 0.000 1.372 111 H HN 0.210 nan 8.280 nan 0.000 0.501 112 A N 0.101 123.092 122.820 0.286 0.000 1.968 112 A HA -0.011 4.309 4.320 0.000 0.000 0.217 112 A C 2.794 180.483 177.584 0.175 0.000 1.169 112 A CA 1.188 53.357 52.037 0.220 0.000 0.638 112 A CB -0.978 18.147 19.000 0.209 0.000 0.812 112 A HN 0.542 nan 8.150 nan 0.000 0.446 113 G N -0.265 108.679 108.800 0.241 0.000 2.421 113 G HA2 0.011 3.971 3.960 0.000 0.000 0.216 113 G HA3 0.011 3.971 3.960 0.000 0.000 0.216 113 G C 1.749 176.786 174.900 0.229 0.000 1.171 113 G CA 1.384 46.615 45.100 0.219 0.000 0.775 113 G HN 0.741 nan 8.290 nan 0.000 0.543 114 A N 0.566 123.578 122.820 0.320 0.000 1.898 114 A HA 0.070 4.390 4.320 0.000 0.000 0.216 114 A C 2.697 180.377 177.584 0.159 0.000 1.181 114 A CA 2.139 54.351 52.037 0.292 0.000 0.620 114 A CB -0.609 18.558 19.000 0.279 0.000 0.819 114 A HN 0.300 nan 8.150 nan 0.000 0.442 115 S N -0.217 115.520 115.700 0.062 0.000 2.359 115 S HA -0.159 4.311 4.470 0.000 0.000 0.224 115 S C 1.806 176.445 174.600 0.065 0.000 1.035 115 S CA 1.577 59.797 58.200 0.033 0.000 1.018 115 S CB -0.437 62.776 63.200 0.021 0.000 0.876 115 S HN 0.372 nan 8.310 nan 0.000 0.448 116 L N 1.509 122.774 121.223 0.070 0.000 2.043 116 L HA -0.138 4.202 4.340 0.000 0.000 0.212 116 L C 2.534 179.430 176.870 0.044 0.000 1.075 116 L CA 1.917 56.786 54.840 0.049 0.000 0.752 116 L CB -1.168 40.910 42.059 0.030 0.000 0.891 116 L HN 0.337 nan 8.230 nan 0.000 0.432 117 A N -1.840 121.015 122.820 0.059 0.000 2.014 117 A HA -0.064 4.256 4.320 0.000 0.000 0.218 117 A C 2.319 179.953 177.584 0.084 0.000 1.163 117 A CA 1.435 53.507 52.037 0.058 0.000 0.652 117 A CB -0.571 18.474 19.000 0.075 0.000 0.808 117 A HN 0.227 nan 8.150 nan 0.000 0.449 118 V N 0.451 120.432 119.914 0.113 0.000 2.302 118 V HA -0.177 3.943 4.120 0.000 0.000 0.243 118 V C 2.373 178.513 176.094 0.076 0.000 1.036 118 V CA 1.831 64.201 62.300 0.116 0.000 1.020 118 V CB -0.547 31.345 31.823 0.116 0.000 0.657 118 V HN 0.410 nan 8.190 nan 0.000 0.453 119 K N 0.473 120.909 120.400 0.059 0.000 2.127 119 K HA -0.256 4.064 4.320 0.000 0.000 0.208 119 K C 2.212 178.842 176.600 0.050 0.000 1.047 119 K CA 1.764 58.080 56.287 0.049 0.000 0.927 119 K CB -0.448 32.078 32.500 0.042 0.000 0.716 119 K HN 0.293 nan 8.250 nan 0.000 0.450 120 R N 1.358 121.885 120.500 0.047 0.000 2.073 120 R HA 0.039 4.379 4.340 0.000 0.000 0.229 120 R C 2.289 178.625 176.300 0.059 0.000 1.120 120 R CA 1.009 57.134 56.100 0.041 0.000 0.967 120 R CB -0.575 29.738 30.300 0.023 0.000 0.862 120 R HN 0.137 nan 8.270 nan 0.000 0.436 121 L N 0.078 121.338 121.223 0.061 0.000 2.109 121 L HA -0.080 4.260 4.340 0.000 0.000 0.207 121 L C 2.260 179.234 176.870 0.174 0.000 1.086 121 L CA 0.913 55.807 54.840 0.089 0.000 0.760 121 L CB -0.409 41.647 42.059 -0.005 0.000 0.910 121 L HN 0.199 nan 8.230 nan 0.000 0.437 122 L N -0.349 120.945 121.223 0.120 0.000 1.989 122 L HA -0.240 4.100 4.340 0.000 0.000 0.211 122 L C 2.462 179.382 176.870 0.084 0.000 1.071 122 L CA 1.492 56.394 54.840 0.103 0.000 0.749 122 L CB -0.553 41.547 42.059 0.069 0.000 0.890 122 L HN 0.251 nan 8.230 nan 0.000 0.431 123 E N -0.046 120.195 120.200 0.069 0.000 2.267 123 E HA -0.210 4.141 4.350 0.000 0.000 0.197 123 E C 2.146 178.779 176.600 0.056 0.000 0.998 123 E CA 0.875 57.306 56.400 0.051 0.000 0.830 123 E CB -0.071 29.654 29.700 0.042 0.000 0.751 123 E HN 0.482 nan 8.360 nan 0.000 0.491 124 L N -1.033 120.247 121.223 0.094 0.000 2.558 124 L HA 0.093 4.433 4.340 0.000 0.000 0.225 124 L C 1.372 178.261 176.870 0.032 0.000 1.128 124 L CA 0.484 55.385 54.840 0.101 0.000 0.868 124 L CB 0.356 42.531 42.059 0.193 0.000 1.006 124 L HN 0.320 nan 8.230 nan 0.000 0.454 125 G N -1.506 107.307 108.800 0.021 0.000 2.168 125 G HA2 -0.182 3.778 3.960 0.000 0.000 0.197 125 G HA3 -0.182 3.778 3.960 0.000 0.000 0.197 125 G C 0.131 174.953 174.900 -0.131 0.000 0.997 125 G CA -0.654 44.404 45.100 -0.071 0.000 0.658 125 G HN 0.331 nan 8.290 nan 0.000 0.513 126 H N 0.229 119.318 119.070 0.031 0.000 2.610 126 H HA 0.445 5.001 4.556 0.000 0.000 0.336 126 H C 1.014 176.374 175.328 0.054 0.000 1.087 126 H CA 0.595 56.668 56.048 0.042 0.000 1.405 126 H CB 1.464 31.251 29.762 0.042 0.000 1.460 126 H HN 0.403 nan 8.280 nan 0.000 0.538 127 Q N 1.544 121.447 119.800 0.172 0.000 2.342 127 Q HA 0.125 4.465 4.340 0.000 0.000 0.261 127 Q C 0.251 176.371 176.000 0.199 0.000 0.841 127 Q CA 0.073 55.962 55.803 0.143 0.000 0.969 127 Q CB 0.902 29.694 28.738 0.089 0.000 1.136 127 Q HN 0.371 nan 8.270 nan 0.000 0.528 128 R N 1.221 121.866 120.500 0.241 0.000 3.657 128 R HA 0.297 4.637 4.340 0.000 0.000 0.220 128 R C -0.907 175.523 176.300 0.217 0.000 1.548 128 R CA -0.010 56.305 56.100 0.359 0.000 1.465 128 R CB -0.009 30.505 30.300 0.358 0.000 1.330 128 R HN 0.068 nan 8.270 nan 0.000 0.707 129 I N 1.698 122.420 120.570 0.253 0.000 2.304 129 I HA 0.263 4.433 4.170 0.000 0.000 0.291 129 I C 0.609 176.856 176.117 0.216 0.000 1.018 129 I CA -0.321 61.084 61.300 0.175 0.000 1.260 129 I CB 1.504 39.655 38.000 0.251 0.000 1.390 129 I HN 0.399 nan 8.210 nan 0.000 0.475 130 A N 6.607 129.367 122.820 -0.099 0.000 2.257 130 A HA 0.706 5.026 4.320 0.000 0.000 0.289 130 A C -0.976 176.524 177.584 -0.140 0.000 1.095 130 A CA -0.184 51.771 52.037 -0.137 0.000 0.836 130 A CB 0.681 19.459 19.000 -0.370 0.000 1.111 130 A HN 0.618 nan 8.150 nan 0.000 0.497 131 F N 0.309 119.996 119.950 -0.439 0.000 2.574 131 F HA 0.523 5.050 4.527 0.000 0.000 0.313 131 F C -1.077 174.531 175.800 -0.321 0.000 1.130 131 F CA -0.557 57.087 58.000 -0.593 0.000 0.936 131 F CB 2.004 40.174 39.000 -1.383 0.000 1.219 131 F HN 0.318 nan 8.300 nan 0.000 0.445 132 V N 4.961 124.472 119.914 -0.672 0.000 2.334 132 V HA 0.415 4.535 4.120 0.000 0.000 0.281 132 V C -0.283 175.531 176.094 -0.465 0.000 1.016 132 V CA -0.522 61.546 62.300 -0.387 0.000 0.832 132 V CB 1.114 32.765 31.823 -0.288 0.000 0.999 132 V HN 0.755 nan 8.190 nan 0.000 0.439 133 S N 3.982 119.630 115.700 -0.087 0.000 2.475 133 S HA 0.523 4.994 4.470 0.000 0.000 0.298 133 S C 0.312 174.917 174.600 0.008 0.000 1.119 133 S CA -0.331 57.919 58.200 0.084 0.000 1.085 133 S CB 1.433 64.830 63.200 0.328 0.000 1.028 133 S HN 0.986 nan 8.310 nan 0.000 0.489 134 T N 1.676 116.225 114.554 -0.008 0.000 2.916 134 T HA 0.165 4.515 4.350 0.000 0.000 0.303 134 T C 0.038 174.712 174.700 -0.044 0.000 1.025 134 T CA -0.424 61.658 62.100 -0.030 0.000 1.142 134 T CB 0.578 69.430 68.868 -0.027 0.000 0.947 134 T HN 0.589 nan 8.240 nan 0.000 0.544 135 D N 2.668 123.044 120.400 -0.039 0.000 2.608 135 D HA 0.443 5.083 4.640 0.000 0.000 0.224 135 D C -0.230 176.033 176.300 -0.063 0.000 1.123 135 D CA -0.122 53.854 54.000 -0.040 0.000 1.030 135 D CB -0.908 39.878 40.800 -0.024 0.000 1.093 135 D HN 0.881 nan 8.370 nan 0.000 0.497 136 A N 2.311 125.072 122.820 -0.098 0.000 2.539 136 A HA 0.641 4.961 4.320 0.000 0.000 0.296 136 A C -0.062 177.438 177.584 -0.139 0.000 1.073 136 A CA -0.877 51.086 52.037 -0.123 0.000 0.700 136 A CB 1.250 20.150 19.000 -0.166 0.000 1.296 136 A HN 0.227 nan 8.150 nan 0.000 0.405 137 R N 0.490 120.922 120.500 -0.113 0.000 4.141 137 R HA 0.405 4.746 4.340 0.000 0.000 0.281 137 R C -0.932 175.296 176.300 -0.120 0.000 1.608 137 R CA 0.211 56.253 56.100 -0.096 0.000 1.426 137 R CB -0.598 29.675 30.300 -0.046 0.000 1.432 137 R HN 0.536 nan 8.270 nan 0.000 0.708 138 I N -0.833 119.608 120.570 -0.215 0.000 2.460 138 I HA 0.158 4.328 4.170 0.000 0.000 0.298 138 I C 1.298 177.261 176.117 -0.256 0.000 0.989 138 I CA 0.161 61.328 61.300 -0.223 0.000 1.173 138 I CB 2.130 39.965 38.000 -0.274 0.000 1.338 138 I HN 0.178 nan 8.210 nan 0.000 0.456 139 S N 3.500 119.133 115.700 -0.112 0.000 2.374 139 S HA -0.264 4.206 4.470 0.000 0.000 0.227 139 S C 1.826 176.391 174.600 -0.058 0.000 1.037 139 S CA 1.987 60.145 58.200 -0.070 0.000 1.024 139 S CB -0.551 62.629 63.200 -0.033 0.000 0.861 139 S HN 0.764 nan 8.310 nan 0.000 0.456 140 Y N 2.059 122.347 120.300 -0.020 0.000 2.298 140 Y HA -0.128 4.422 4.550 0.000 0.000 0.287 140 Y C 2.153 178.026 175.900 -0.045 0.000 1.164 140 Y CA 0.907 58.987 58.100 -0.034 0.000 1.229 140 Y CB -1.141 37.294 38.460 -0.041 0.000 0.977 140 Y HN 0.170 nan 8.280 nan 0.000 0.538 141 V N -0.222 119.400 119.914 -0.488 0.000 2.346 141 V HA -0.152 3.968 4.120 0.000 0.000 0.244 141 V C 1.807 177.849 176.094 -0.086 0.000 1.037 141 V CA 2.104 64.219 62.300 -0.309 0.000 1.029 141 V CB -0.860 30.707 31.823 -0.426 0.000 0.663 141 V HN 0.263 nan 8.190 nan 0.000 0.454 142 D N 0.396 120.742 120.400 -0.089 0.000 2.158 142 D HA -0.200 4.440 4.640 0.000 0.000 0.197 142 D C 2.342 178.652 176.300 0.016 0.000 0.995 142 D CA 2.079 56.064 54.000 -0.026 0.000 0.846 142 D CB -0.310 40.481 40.800 -0.015 0.000 0.941 142 D HN 0.664 nan 8.370 nan 0.000 0.456 143 Q N -0.243 119.579 119.800 0.037 0.000 2.083 143 Q HA 0.010 4.350 4.340 0.000 0.000 0.198 143 Q C 2.237 178.295 176.000 0.097 0.000 0.969 143 Q CA 0.768 56.632 55.803 0.101 0.000 0.838 143 Q CB 0.050 28.852 28.738 0.106 0.000 0.900 143 Q HN 0.242 nan 8.270 nan 0.000 0.436 144 R N 0.250 120.801 120.500 0.085 0.000 2.092 144 R HA -0.056 4.284 4.340 0.000 0.000 0.231 144 R C 2.299 178.588 176.300 -0.018 0.000 1.119 144 R CA 0.659 56.827 56.100 0.113 0.000 0.970 144 R CB -0.286 30.119 30.300 0.175 0.000 0.864 144 R HN 0.214 nan 8.270 nan 0.000 0.440 145 L N 1.369 122.550 121.223 -0.069 0.000 2.012 145 L HA -0.228 4.112 4.340 0.000 0.000 0.210 145 L C 2.001 178.750 176.870 -0.202 0.000 1.073 145 L CA 1.910 56.590 54.840 -0.266 0.000 0.748 145 L CB -0.674 41.332 42.059 -0.087 0.000 0.891 145 L HN 0.295 nan 8.230 nan 0.000 0.431 146 Q N -0.453 119.306 119.800 -0.068 0.000 2.124 146 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 146 Q C 2.061 177.967 176.000 -0.156 0.000 0.977 146 Q CA 1.453 57.256 55.803 -0.001 0.000 0.850 146 Q CB -0.630 28.218 28.738 0.182 0.000 0.901 146 Q HN 0.633 nan 8.270 nan 0.000 0.429 147 G N 0.505 109.068 108.800 -0.395 0.000 2.514 147 G HA2 -0.338 3.622 3.960 0.000 0.000 0.217 147 G HA3 -0.338 3.622 3.960 0.000 0.000 0.217 147 G C 1.366 176.085 174.900 -0.302 0.000 1.198 147 G CA 1.102 45.786 45.100 -0.694 0.000 0.780 147 G HN 0.447 nan 8.290 nan 0.000 0.565 148 Y N 1.301 121.383 120.300 -0.363 0.000 2.145 148 Y HA -0.140 4.410 4.550 0.000 0.000 0.286 148 Y C 2.793 178.562 175.900 -0.219 0.000 1.145 148 Y CA 1.896 59.808 58.100 -0.313 0.000 1.148 148 Y CB -0.428 37.620 38.460 -0.688 0.000 0.981 148 Y HN 0.045 nan 8.280 nan 0.000 0.507 149 V N 0.850 120.553 119.914 -0.351 0.000 2.270 149 V HA -0.327 3.793 4.120 0.000 0.000 0.245 149 V C 2.354 178.299 176.094 -0.249 0.000 1.043 149 V CA 2.324 64.413 62.300 -0.351 0.000 1.014 149 V CB -0.941 30.796 31.823 -0.142 0.000 0.645 149 V HN 0.424 nan 8.190 nan 0.000 0.447 150 Q N -0.130 119.588 119.800 -0.137 0.000 2.096 150 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 150 Q C 1.261 177.215 176.000 -0.077 0.000 0.982 150 Q CA 1.555 57.325 55.803 -0.055 0.000 0.850 150 Q CB -0.313 28.468 28.738 0.073 0.000 0.901 150 Q HN 0.666 nan 8.270 nan 0.000 0.422 154 E N 1.422 121.600 120.200 -0.036 0.000 2.418 154 E HA 0.465 4.815 4.350 0.000 0.000 0.261 154 E C 0.658 177.247 176.600 -0.018 0.000 1.070 154 E CA 0.637 57.026 56.400 -0.017 0.000 0.931 154 E CB 0.351 30.049 29.700 -0.003 0.000 0.954 154 E HN 0.865 nan 8.360 nan 0.000 0.439 155 A N 2.526 125.342 122.820 -0.007 0.000 2.860 155 A HA -0.197 4.123 4.320 0.000 0.000 0.267 155 A C 1.142 178.721 177.584 -0.008 0.000 1.421 155 A CA 0.702 52.737 52.037 -0.003 0.000 0.831 155 A CB -2.463 16.538 19.000 0.002 0.000 1.041 155 A HN 1.408 nan 8.150 nan 0.000 0.623 156 G N -1.805 106.987 108.800 -0.014 0.000 2.357 156 G HA2 -0.085 3.875 3.960 0.000 0.000 0.282 156 G HA3 -0.085 3.875 3.960 0.000 0.000 0.282 156 G C 0.017 174.906 174.900 -0.018 0.000 0.910 156 G CA 1.088 46.178 45.100 -0.016 0.000 1.267 156 G HN 1.469 nan 8.290 nan 0.000 0.476 160 L N 1.249 122.253 121.223 -0.365 0.000 2.473 160 L HA 0.577 4.917 4.340 0.000 0.000 0.268 160 L C 1.089 177.724 176.870 -0.392 0.000 1.215 160 L CA 0.109 54.632 54.840 -0.527 0.000 0.823 160 L CB 0.141 41.665 42.059 -0.892 0.000 1.099 160 L HN 0.693 nan 8.230 nan 0.000 0.483 161 A N 1.735 124.424 122.820 -0.217 0.000 2.546 161 A HA 0.416 4.736 4.320 0.000 0.000 0.243 161 A C 1.276 178.864 177.584 0.007 0.000 1.063 161 A CA 0.499 52.493 52.037 -0.071 0.000 0.757 161 A CB -0.796 18.177 19.000 -0.045 0.000 0.991 161 A HN 1.300 nan 8.150 nan 0.000 0.503 162 G N 0.935 109.790 108.800 0.091 0.000 2.176 162 G HA2 -0.296 3.664 3.960 0.000 0.000 0.253 162 G HA3 -0.296 3.664 3.960 0.000 0.000 0.253 162 G C 0.689 175.767 174.900 0.295 0.000 0.979 162 G CA 0.845 46.042 45.100 0.161 0.000 0.641 162 G HN 0.737 nan 8.290 nan 0.000 0.530 163 Y N -0.166 120.175 120.300 0.069 0.000 2.337 163 Y HA 0.327 4.877 4.550 0.000 0.000 0.293 163 Y C 1.887 177.843 175.900 0.093 0.000 1.123 163 Y CA 0.470 58.623 58.100 0.089 0.000 1.201 163 Y CB 0.014 38.560 38.460 0.144 0.000 1.011 163 Y HN 0.321 nan 8.280 nan 0.000 0.545 164 L N 2.253 123.647 121.223 0.286 0.000 2.278 164 L HA 0.319 4.659 4.340 0.000 0.000 0.287 164 L C -0.920 176.030 176.870 0.134 0.000 1.072 164 L CA -0.126 54.832 54.840 0.197 0.000 0.819 164 L CB 0.835 43.029 42.059 0.225 0.000 1.176 164 L HN 0.149 nan 8.230 nan 0.000 0.435 165 Q N 4.472 124.329 119.800 0.096 0.000 2.321 165 Q HA 0.390 4.730 4.340 0.000 0.000 0.270 165 Q C -1.350 174.673 176.000 0.038 0.000 1.032 165 Q CA -0.532 55.300 55.803 0.050 0.000 0.784 165 Q CB 1.757 30.499 28.738 0.006 0.000 1.264 165 Q HN 0.466 nan 8.270 nan 0.000 0.448 166 K N 1.790 122.209 120.400 0.032 0.000 2.159 166 K HA 0.874 5.194 4.320 0.000 0.000 0.266 166 K C -1.251 175.350 176.600 0.001 0.000 0.975 166 K CA -0.481 55.818 56.287 0.020 0.000 0.865 166 K CB 1.800 34.313 32.500 0.022 0.000 1.087 166 K HN 0.708 nan 8.250 nan 0.000 0.446 167 A N 2.108 124.922 122.820 -0.011 0.000 2.515 167 A HA 0.270 4.590 4.320 0.000 0.000 0.298 167 A C -1.181 176.393 177.584 -0.016 0.000 1.059 167 A CA -0.788 51.240 52.037 -0.014 0.000 0.698 167 A CB 1.281 20.267 19.000 -0.024 0.000 1.289 167 A HN 0.639 nan 8.150 nan 0.000 0.404 168 D N 2.403 122.797 120.400 -0.011 0.000 2.450 168 D HA 0.245 4.885 4.640 0.000 0.000 0.247 168 D C -1.842 174.451 176.300 -0.012 0.000 1.162 168 D CA -0.986 53.006 54.000 -0.012 0.000 0.879 168 D CB 0.854 41.650 40.800 -0.007 0.000 1.163 168 D HN 0.200 nan 8.370 nan 0.000 0.472 169 P HA 0.069 nan 4.420 nan 0.000 0.235 169 P C -0.826 176.473 177.300 -0.002 0.000 1.765 169 P CA -0.118 62.977 63.100 -0.009 0.000 1.034 169 P CB -0.618 31.082 31.700 0.001 0.000 1.984 170 T N -2.450 112.104 114.554 -0.000 0.000 2.883 170 T HA 0.424 4.774 4.350 0.000 0.000 0.296 170 T C 1.193 175.900 174.700 0.013 0.000 1.117 170 T CA -0.990 61.114 62.100 0.006 0.000 1.006 170 T CB 1.946 70.817 68.868 0.005 0.000 1.191 170 T HN -0.098 nan 8.240 nan 0.000 0.508 171 R N 0.451 120.961 120.500 0.016 0.000 2.083 171 R HA -0.012 4.328 4.340 0.000 0.000 0.237 171 R C -0.883 175.450 176.300 0.055 0.000 1.137 171 R CA 1.899 58.018 56.100 0.032 0.000 0.951 171 R CB -1.397 28.916 30.300 0.021 0.000 0.851 171 R HN 0.526 nan 8.270 nan 0.000 0.434 172 P HA -0.084 nan 4.420 nan 0.000 0.218 172 P C 1.087 178.427 177.300 0.066 0.000 1.149 172 P CA 1.547 64.668 63.100 0.036 0.000 0.817 172 P CB -0.158 31.541 31.700 -0.003 0.000 0.785 173 G N 0.081 108.904 108.800 0.038 0.000 2.459 173 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 173 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 173 G C 1.807 176.724 174.900 0.027 0.000 1.183 173 G CA 1.062 46.177 45.100 0.025 0.000 0.776 173 G HN 0.350 nan 8.290 nan 0.000 0.552 174 G N -0.590 108.226 108.800 0.026 0.000 2.408 174 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 174 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 174 G C 1.642 176.554 174.900 0.020 0.000 1.150 174 G CA 0.998 46.098 45.100 0.001 0.000 0.776 174 G HN 0.430 nan 8.290 nan 0.000 0.542 175 Y N 0.393 120.672 120.300 -0.035 0.000 2.128 175 Y HA -0.137 4.413 4.550 0.000 0.000 0.284 175 Y C 2.530 178.415 175.900 -0.026 0.000 1.154 175 Y CA 1.721 59.803 58.100 -0.029 0.000 1.149 175 Y CB -0.133 38.314 38.460 -0.022 0.000 0.976 175 Y HN 0.173 nan 8.280 nan 0.000 0.505 176 L N 0.251 121.574 121.223 0.167 0.000 2.072 176 L HA -0.017 4.323 4.340 0.000 0.000 0.205 176 L C 2.449 179.322 176.870 0.005 0.000 1.079 176 L CA 1.977 56.873 54.840 0.092 0.000 0.752 176 L CB -1.449 40.663 42.059 0.088 0.000 0.906 176 L HN 0.232 nan 8.230 nan 0.000 0.436 177 A N -0.127 122.686 122.820 -0.011 0.000 1.903 177 A HA -0.257 4.063 4.320 0.000 0.000 0.219 177 A C 2.466 180.003 177.584 -0.078 0.000 1.191 177 A CA 2.449 54.461 52.037 -0.042 0.000 0.638 177 A CB -1.320 17.646 19.000 -0.056 0.000 0.823 177 A HN 0.606 nan 8.150 nan 0.000 0.451 178 A N -1.231 121.515 122.820 -0.124 0.000 1.898 178 A HA -0.032 4.288 4.320 0.000 0.000 0.216 178 A C 2.446 179.933 177.584 -0.162 0.000 1.181 178 A CA 1.972 53.906 52.037 -0.171 0.000 0.620 178 A CB -0.879 17.971 19.000 -0.251 0.000 0.819 178 A HN 0.452 nan 8.150 nan 0.000 0.442 179 S N -0.610 114.990 115.700 -0.167 0.000 2.370 179 S HA -0.169 4.301 4.470 0.000 0.000 0.226 179 S C 2.123 176.692 174.600 -0.051 0.000 1.033 179 S CA 1.617 59.751 58.200 -0.110 0.000 1.011 179 S CB -0.265 62.904 63.200 -0.052 0.000 0.852 179 S HN 0.624 nan 8.310 nan 0.000 0.457 180 R N 0.523 121.003 120.500 -0.034 0.000 2.073 180 R HA 0.097 4.437 4.340 0.000 0.000 0.229 180 R C 2.274 178.572 176.300 -0.004 0.000 1.120 180 R CA 0.968 57.064 56.100 -0.007 0.000 0.967 180 R CB -0.439 29.864 30.300 0.005 0.000 0.862 180 R HN 0.327 nan 8.270 nan 0.000 0.436 181 L N 0.285 121.490 121.223 -0.030 0.000 2.042 181 L HA -0.213 4.127 4.340 0.000 0.000 0.210 181 L C 1.957 178.806 176.870 -0.034 0.000 1.076 181 L CA 0.938 55.754 54.840 -0.040 0.000 0.749 181 L CB -0.358 41.636 42.059 -0.108 0.000 0.893 181 L HN 0.156 nan 8.230 nan 0.000 0.432 182 L N -0.379 120.813 121.223 -0.052 0.000 2.275 182 L HA -0.095 4.245 4.340 0.000 0.000 0.215 182 L C 2.431 179.295 176.870 -0.010 0.000 1.119 182 L CA 1.588 56.404 54.840 -0.040 0.000 0.790 182 L CB -0.998 41.024 42.059 -0.063 0.000 0.919 182 L HN 0.154 nan 8.230 nan 0.000 0.443 183 A N -1.610 121.210 122.820 0.000 0.000 2.218 183 A HA 0.185 4.505 4.320 0.000 0.000 0.209 183 A C 1.162 178.765 177.584 0.031 0.000 1.168 183 A CA -0.148 51.897 52.037 0.013 0.000 0.804 183 A CB -0.292 18.715 19.000 0.011 0.000 0.834 183 A HN 0.214 nan 8.150 nan 0.000 0.482 184 L N -0.385 120.868 121.223 0.051 0.000 2.473 184 L HA 0.031 4.371 4.340 0.000 0.000 0.268 184 L C 1.833 178.742 176.870 0.066 0.000 1.215 184 L CA -0.084 54.801 54.840 0.075 0.000 0.823 184 L CB 0.423 42.568 42.059 0.143 0.000 1.099 184 L HN 0.490 nan 8.230 nan 0.000 0.483 185 E N 0.767 121.001 120.200 0.057 0.000 2.085 185 E HA -0.183 4.167 4.350 0.000 0.000 0.194 185 E C 0.298 176.931 176.600 0.056 0.000 0.994 185 E CA 1.013 57.439 56.400 0.044 0.000 0.801 185 E CB 0.352 30.069 29.700 0.029 0.000 0.743 185 E HN 0.320 nan 8.360 nan 0.000 0.453 186 V N 2.590 122.555 119.914 0.085 0.000 2.380 186 V HA 0.299 4.419 4.120 0.000 0.000 0.268 186 V C -2.639 173.571 176.094 0.193 0.000 1.008 186 V CA -2.220 60.145 62.300 0.108 0.000 0.823 186 V CB 1.305 33.179 31.823 0.084 0.000 1.053 186 V HN 0.063 nan 8.190 nan 0.000 0.446 187 P HA 0.291 nan 4.420 nan 0.000 0.269 187 P C -2.674 174.660 177.300 0.056 0.000 1.215 187 P CA -1.065 62.092 63.100 0.095 0.000 0.780 187 P CB 0.021 31.735 31.700 0.024 0.000 0.898 188 P HA 0.014 nan 4.420 nan 0.000 0.270 188 P C 0.788 178.044 177.300 -0.075 0.000 1.223 188 P CA 0.186 63.117 63.100 -0.282 0.000 0.785 188 P CB 0.170 31.497 31.700 -0.621 0.000 0.923 189 T N -2.473 112.097 114.554 0.026 0.000 3.022 189 T HA 0.488 4.838 4.350 0.000 0.000 0.250 189 T C 0.577 175.316 174.700 0.065 0.000 1.060 189 T CA 0.071 62.243 62.100 0.119 0.000 1.013 189 T CB 0.059 69.072 68.868 0.243 0.000 0.982 189 T HN 0.635 nan 8.240 nan 0.000 0.508 190 A N 0.622 123.392 122.820 -0.084 0.000 2.606 190 A HA 0.787 5.107 4.320 0.000 0.000 0.293 190 A C -1.522 175.951 177.584 -0.186 0.000 1.082 190 A CA -1.034 50.858 52.037 -0.242 0.000 0.685 190 A CB 1.278 19.939 19.000 -0.565 0.000 1.284 190 A HN 0.386 nan 8.150 nan 0.000 0.408 191 I N 0.995 121.458 120.570 -0.179 0.000 2.647 191 I HA 0.492 4.662 4.170 0.000 0.000 0.295 191 I C -1.060 174.961 176.117 -0.159 0.000 1.078 191 I CA -0.526 60.669 61.300 -0.174 0.000 1.048 191 I CB 2.165 40.056 38.000 -0.182 0.000 1.239 191 I HN 0.507 nan 8.210 nan 0.000 0.421 192 I N 3.708 124.167 120.570 -0.185 0.000 2.433 192 I HA 0.381 4.551 4.170 0.000 0.000 0.292 192 I C 0.125 175.977 176.117 -0.441 0.000 1.001 192 I CA -0.451 60.721 61.300 -0.213 0.000 1.119 192 I CB 2.243 40.205 38.000 -0.064 0.000 1.289 192 I HN 0.590 nan 8.210 nan 0.000 0.438 193 T N -0.394 113.955 114.554 -0.341 0.000 2.925 193 T HA 0.306 4.656 4.350 0.000 0.000 0.285 193 T C 0.217 174.725 174.700 -0.319 0.000 1.021 193 T CA -0.730 61.138 62.100 -0.387 0.000 1.042 193 T CB 1.744 70.488 68.868 -0.206 0.000 1.037 193 T HN 0.679 nan 8.240 nan 0.000 0.481 194 D N -0.137 120.053 120.400 -0.351 0.000 2.340 194 D HA 0.131 4.771 4.640 0.000 0.000 0.217 194 D C 0.767 177.027 176.300 -0.067 0.000 1.081 194 D CA -0.359 53.544 54.000 -0.163 0.000 0.842 194 D CB -0.879 39.855 40.800 -0.109 0.000 0.934 194 D HN 0.816 nan 8.370 nan 0.000 0.511 195 C N -0.387 118.891 119.300 -0.037 0.000 3.318 195 C HA 0.688 5.148 4.460 0.000 0.000 0.322 195 C C -0.077 174.913 174.990 0.000 0.000 1.398 195 C CA -1.298 57.719 59.018 -0.002 0.000 1.339 195 C CB 1.008 28.746 27.740 -0.004 0.000 1.668 195 C HN 0.275 nan 8.230 nan 0.000 0.462 199 G N 0.521 109.292 108.800 -0.049 0.000 2.476 199 G HA2 -0.341 3.619 3.960 0.000 0.000 0.218 199 G HA3 -0.341 3.619 3.960 0.000 0.000 0.218 199 G C 0.926 175.808 174.900 -0.030 0.000 1.164 199 G CA 1.835 46.905 45.100 -0.049 0.000 0.768 199 G HN 0.359 nan 8.290 nan 0.000 0.560 200 D N 0.048 120.441 120.400 -0.010 0.000 2.178 200 D HA 0.024 4.664 4.640 0.000 0.000 0.202 200 D C 2.593 178.912 176.300 0.032 0.000 0.974 200 D CA 1.348 55.353 54.000 0.007 0.000 0.841 200 D CB -0.546 40.262 40.800 0.012 0.000 0.953 200 D HN 0.235 nan 8.370 nan 0.000 0.478 201 G N -0.020 108.802 108.800 0.037 0.000 2.464 201 G HA2 -0.205 3.755 3.960 0.000 0.000 0.214 201 G HA3 -0.205 3.755 3.960 0.000 0.000 0.214 201 G C 1.836 176.759 174.900 0.039 0.000 1.218 201 G CA 0.918 46.074 45.100 0.092 0.000 0.794 201 G HN 0.254 nan 8.290 nan 0.000 0.542 202 V N 1.855 121.747 119.914 -0.036 0.000 2.282 202 V HA -0.234 3.886 4.120 0.000 0.000 0.249 202 V C 3.391 179.429 176.094 -0.093 0.000 1.057 202 V CA 2.352 64.593 62.300 -0.099 0.000 1.032 202 V CB -0.999 30.757 31.823 -0.112 0.000 0.645 202 V HN 0.500 nan 8.190 nan 0.000 0.447 203 A N -0.488 122.300 122.820 -0.053 0.000 1.908 203 A HA -0.234 4.086 4.320 0.000 0.000 0.218 203 A C 2.449 180.025 177.584 -0.014 0.000 1.181 203 A CA 2.426 54.440 52.037 -0.038 0.000 0.627 203 A CB -0.703 18.283 19.000 -0.024 0.000 0.818 203 A HN 0.559 nan 8.150 nan 0.000 0.445 204 S N -0.054 115.669 115.700 0.037 0.000 2.383 204 S HA 0.023 4.493 4.470 0.000 0.000 0.227 204 S C 2.270 176.920 174.600 0.083 0.000 1.026 204 S CA 1.079 59.344 58.200 0.109 0.000 0.981 204 S CB -0.442 62.889 63.200 0.219 0.000 0.818 204 S HN 0.801 nan 8.310 nan 0.000 0.472 205 A N 1.676 124.413 122.820 -0.139 0.000 1.873 205 A HA 0.061 4.381 4.320 0.000 0.000 0.215 205 A C 2.121 179.567 177.584 -0.230 0.000 1.186 205 A CA 1.011 52.743 52.037 -0.509 0.000 0.616 205 A CB -0.748 17.652 19.000 -0.999 0.000 0.823 205 A HN 0.430 nan 8.150 nan 0.000 0.442 206 L N -0.584 120.541 121.223 -0.163 0.000 2.083 206 L HA -0.212 4.128 4.340 0.000 0.000 0.209 206 L C 2.399 179.235 176.870 -0.056 0.000 1.083 206 L CA 1.716 56.495 54.840 -0.102 0.000 0.752 206 L CB -0.579 41.427 42.059 -0.088 0.000 0.899 206 L HN 0.417 nan 8.230 nan 0.000 0.433 207 D N 0.392 120.773 120.400 -0.032 0.000 2.084 207 D HA -0.249 4.391 4.640 0.000 0.000 0.194 207 D C 2.116 178.420 176.300 0.007 0.000 0.990 207 D CA 1.363 55.361 54.000 -0.005 0.000 0.826 207 D CB 0.088 40.895 40.800 0.012 0.000 0.971 207 D HN -0.003 nan 8.370 nan 0.000 0.453 208 K N 0.138 120.554 120.400 0.027 0.000 2.113 208 K HA -0.078 4.242 4.320 0.000 0.000 0.208 208 K C 1.599 178.210 176.600 0.018 0.000 1.047 208 K CA 1.733 58.048 56.287 0.047 0.000 0.928 208 K CB -0.460 32.109 32.500 0.114 0.000 0.716 208 K HN 0.112 nan 8.250 nan 0.000 0.446 209 A N -0.672 122.142 122.820 -0.010 0.000 2.251 209 A HA 0.303 4.623 4.320 0.000 0.000 0.209 209 A C 1.380 178.956 177.584 -0.012 0.000 1.187 209 A CA 0.613 52.641 52.037 -0.016 0.000 0.823 209 A CB -0.573 18.404 19.000 -0.038 0.000 0.846 209 A HN 0.597 nan 8.150 nan 0.000 0.486 210 G N -1.102 107.693 108.800 -0.009 0.000 2.153 210 G HA2 -0.249 3.711 3.960 0.000 0.000 0.252 210 G HA3 -0.249 3.711 3.960 0.000 0.000 0.252 210 G C 0.516 175.409 174.900 -0.012 0.000 0.994 210 G CA 0.564 45.659 45.100 -0.007 0.000 0.698 210 G HN 0.531 nan 8.290 nan 0.000 0.521 211 L N -0.809 120.401 121.223 -0.022 0.000 2.667 211 L HA 0.458 4.798 4.340 0.000 0.000 0.232 211 L C 1.047 177.901 176.870 -0.026 0.000 1.138 211 L CA -0.424 54.402 54.840 -0.024 0.000 0.921 211 L CB 0.219 42.257 42.059 -0.035 0.000 1.180 211 L HN 0.267 nan 8.230 nan 0.000 0.487 212 L N 0.155 121.364 121.223 -0.024 0.000 2.379 212 L HA 0.707 5.047 4.340 0.000 0.000 0.269 212 L C 0.962 177.823 176.870 -0.014 0.000 1.084 212 L CA 0.654 55.479 54.840 -0.024 0.000 0.802 212 L CB 0.925 42.969 42.059 -0.024 0.000 1.175 212 L HN 0.206 nan 8.230 nan 0.000 0.448 213 G N 2.437 111.229 108.800 -0.014 0.000 2.601 213 G HA2 0.138 4.098 3.960 0.000 0.000 0.261 213 G HA3 0.138 4.098 3.960 0.000 0.000 0.261 213 G C 0.596 175.497 174.900 0.001 0.000 1.289 213 G CA -0.128 44.968 45.100 -0.007 0.000 0.920 213 G HN 1.857 nan 8.290 nan 0.000 0.571 214 G N -1.078 107.724 108.800 0.004 0.000 2.596 214 G HA2 -0.214 3.746 3.960 0.000 0.000 0.334 214 G HA3 -0.214 3.746 3.960 0.000 0.000 0.334 214 G C 0.822 175.730 174.900 0.014 0.000 1.351 214 G CA 1.589 46.693 45.100 0.007 0.000 0.965 214 G HN 1.686 nan 8.290 nan 0.000 0.533 215 E N 1.387 121.594 120.200 0.012 0.000 2.526 215 E HA 0.300 4.650 4.350 0.000 0.000 0.198 215 E C 1.714 178.327 176.600 0.020 0.000 1.091 215 E CA 0.814 57.223 56.400 0.016 0.000 0.880 215 E CB -0.456 29.250 29.700 0.009 0.000 0.873 215 E HN 0.751 nan 8.360 nan 0.000 0.527 216 G N -0.110 108.699 108.800 0.016 0.000 2.508 216 G HA2 0.292 4.252 3.960 0.000 0.000 0.278 216 G HA3 0.292 4.252 3.960 0.000 0.000 0.278 216 G C -0.084 174.829 174.900 0.022 0.000 1.389 216 G CA -0.770 44.336 45.100 0.011 0.000 1.050 216 G HN 0.121 nan 8.290 nan 0.000 0.522 217 I N 0.624 121.194 120.570 0.001 0.000 2.618 217 I HA 0.052 4.222 4.170 0.000 0.000 0.284 217 I C 0.819 176.914 176.117 -0.037 0.000 1.146 217 I CA 0.238 61.531 61.300 -0.011 0.000 1.425 217 I CB 0.987 38.959 38.000 -0.047 0.000 1.383 217 I HN 0.149 nan 8.210 nan 0.000 0.562 218 S N 6.056 121.716 115.700 -0.068 0.000 2.601 218 S HA 0.550 5.020 4.470 0.000 0.000 0.271 218 S C -0.501 174.011 174.600 -0.146 0.000 1.305 218 S CA -0.421 57.707 58.200 -0.120 0.000 1.022 218 S CB 1.127 64.197 63.200 -0.217 0.000 0.940 218 S HN 0.355 nan 8.310 nan 0.000 0.525 219 L N 3.352 124.506 121.223 -0.115 0.000 2.464 219 L HA 0.646 4.987 4.340 0.000 0.000 0.266 219 L C -1.571 175.243 176.870 -0.092 0.000 0.965 219 L CA -0.140 54.635 54.840 -0.108 0.000 0.833 219 L CB 1.327 43.332 42.059 -0.090 0.000 1.296 219 L HN 0.629 nan 8.230 nan 0.000 0.405 220 I N 4.316 124.830 120.570 -0.093 0.000 2.436 220 I HA 0.769 4.940 4.170 0.000 0.000 0.289 220 I C -0.400 175.671 176.117 -0.076 0.000 1.010 220 I CA -0.596 60.659 61.300 -0.075 0.000 1.098 220 I CB 2.024 39.990 38.000 -0.057 0.000 1.266 220 I HN 0.797 nan 8.210 nan 0.000 0.434 221 A N 5.742 128.522 122.820 -0.066 0.000 2.343 221 A HA 0.523 4.843 4.320 0.000 0.000 0.316 221 A C -1.248 176.323 177.584 -0.022 0.000 1.104 221 A CA -0.417 51.593 52.037 -0.046 0.000 0.768 221 A CB 0.642 19.614 19.000 -0.047 0.000 1.213 221 A HN 0.626 nan 8.150 nan 0.000 0.456 222 Y N 2.117 122.366 120.300 -0.086 0.000 2.632 222 Y HA 0.083 4.633 4.550 0.000 0.000 0.329 222 Y C 0.542 176.392 175.900 -0.083 0.000 1.174 222 Y CA 1.665 59.720 58.100 -0.074 0.000 1.469 222 Y CB 0.306 38.725 38.460 -0.068 0.000 1.242 222 Y HN 0.941 nan 8.280 nan 0.000 0.540 223 D N 2.445 122.831 120.400 -0.022 0.000 3.079 223 D HA -0.206 4.434 4.640 0.000 0.000 0.214 223 D C 0.807 177.088 176.300 -0.033 0.000 1.145 223 D CA 1.330 55.315 54.000 -0.026 0.000 0.958 223 D CB -1.309 39.499 40.800 0.015 0.000 1.117 223 D HN 1.078 nan 8.370 nan 0.000 0.416 224 G N -0.404 108.370 108.800 -0.044 0.000 2.569 224 G HA2 -0.304 3.656 3.960 0.000 0.000 0.259 224 G HA3 -0.304 3.656 3.960 0.000 0.000 0.259 224 G C -0.019 174.866 174.900 -0.024 0.000 1.263 224 G CA 0.051 45.127 45.100 -0.039 0.000 0.928 224 G HN 0.388 nan 8.290 nan 0.000 0.572 225 L N 1.876 123.087 121.223 -0.021 0.000 2.399 225 L HA 0.435 4.775 4.340 0.000 0.000 0.266 225 L C -1.564 175.302 176.870 -0.007 0.000 1.114 225 L CA -1.779 53.054 54.840 -0.013 0.000 0.804 225 L CB 1.025 43.077 42.059 -0.011 0.000 1.146 225 L HN 0.376 nan 8.230 nan 0.000 0.451 226 P HA -0.017 nan 4.420 nan 0.000 0.268 226 P C -0.117 177.186 177.300 0.005 0.000 1.208 226 P CA -0.151 62.952 63.100 0.005 0.000 0.777 226 P CB 0.496 32.201 31.700 0.009 0.000 0.875 227 D N 0.640 121.046 120.400 0.009 0.000 2.228 227 D HA -0.159 4.481 4.640 0.000 0.000 0.203 227 D C 0.838 177.144 176.300 0.010 0.000 0.988 227 D CA 1.380 55.385 54.000 0.010 0.000 0.864 227 D CB -0.219 40.590 40.800 0.015 0.000 0.928 227 D HN 0.524 nan 8.370 nan 0.000 0.469 228 D N -0.917 119.490 120.400 0.011 0.000 2.463 228 D HA 0.009 4.649 4.640 0.000 0.000 0.224 228 D C 0.161 176.466 176.300 0.008 0.000 1.174 228 D CA -0.250 53.757 54.000 0.010 0.000 0.829 228 D CB -0.349 40.459 40.800 0.013 0.000 0.993 228 D HN -0.199 nan 8.370 nan 0.000 0.497 229 S N 0.207 115.911 115.700 0.007 0.000 2.568 229 S HA 0.095 4.565 4.470 0.000 0.000 0.282 229 S C 1.057 175.661 174.600 0.006 0.000 1.338 229 S CA -0.434 57.770 58.200 0.006 0.000 1.045 229 S CB 0.467 63.670 63.200 0.004 0.000 0.873 229 S HN 0.341 nan 8.310 nan 0.000 0.516 230 L N 3.748 124.975 121.223 0.008 0.000 2.611 230 L HA 0.295 4.635 4.340 0.000 0.000 0.229 230 L C -0.230 176.645 176.870 0.008 0.000 1.137 230 L CA 0.029 54.874 54.840 0.007 0.000 0.901 230 L CB -0.129 41.934 42.059 0.007 0.000 1.098 230 L HN 0.506 nan 8.230 nan 0.000 0.456 231 L N -0.070 121.157 121.223 0.008 0.000 2.289 231 L HA 0.218 4.558 4.340 0.000 0.000 0.285 231 L C -0.089 176.783 176.870 0.002 0.000 1.049 231 L CA -0.396 54.447 54.840 0.006 0.000 0.804 231 L CB 1.170 43.232 42.059 0.006 0.000 1.195 231 L HN -0.088 nan 8.230 nan 0.000 0.428 232 D N 3.902 124.303 120.400 0.001 0.000 3.168 232 D HA 0.304 4.944 4.640 0.000 0.000 0.255 232 D C -0.287 176.012 176.300 -0.003 0.000 1.314 232 D CA 0.219 54.219 54.000 -0.001 0.000 0.900 232 D CB 0.135 40.935 40.800 0.000 0.000 1.072 232 D HN 0.123 nan 8.370 nan 0.000 0.487 233 I N 0.387 120.954 120.570 -0.005 0.000 2.545 233 I HA 0.426 4.596 4.170 0.000 0.000 0.292 233 I C 0.245 176.355 176.117 -0.012 0.000 1.040 233 I CA -1.415 59.880 61.300 -0.008 0.000 1.068 233 I CB 1.557 39.551 38.000 -0.010 0.000 1.251 233 I HN -0.130 nan 8.210 nan 0.000 0.424 234 A N 6.149 128.961 122.820 -0.013 0.000 2.376 234 A HA 0.517 4.837 4.320 0.000 0.000 0.298 234 A C -0.155 177.415 177.584 -0.022 0.000 1.271 234 A CA -0.310 51.717 52.037 -0.017 0.000 0.926 234 A CB -0.012 18.978 19.000 -0.016 0.000 1.141 234 A HN 0.458 nan 8.150 nan 0.000 0.539 235 V N 3.768 123.666 119.914 -0.026 0.000 2.406 235 V HA 0.160 4.280 4.120 0.000 0.000 0.272 235 V C 0.785 176.855 176.094 -0.040 0.000 1.043 235 V CA -0.285 61.994 62.300 -0.034 0.000 0.915 235 V CB 1.187 32.989 31.823 -0.036 0.000 0.988 235 V HN 0.912 nan 8.190 nan 0.000 0.466 236 T N 9.498 124.026 114.554 -0.043 0.000 2.866 236 T HA 0.138 4.488 4.350 0.000 0.000 0.293 236 T C -2.129 172.533 174.700 -0.063 0.000 1.005 236 T CA 0.006 62.078 62.100 -0.048 0.000 1.162 236 T CB 0.440 69.281 68.868 -0.045 0.000 0.968 236 T HN 0.569 nan 8.240 nan 0.000 0.530 237 P HA 0.518 nan 4.420 nan 0.000 0.289 237 P C -1.032 176.174 177.300 -0.156 0.000 1.302 237 P CA -0.965 62.073 63.100 -0.103 0.000 0.923 237 P CB 1.378 33.023 31.700 -0.090 0.000 1.238 238 I N 1.662 122.076 120.570 -0.260 0.000 2.306 238 I HA 0.194 4.364 4.170 0.000 0.000 0.288 238 I C 0.178 176.044 176.117 -0.418 0.000 1.036 238 I CA -0.806 60.237 61.300 -0.428 0.000 1.221 238 I CB 0.865 38.363 38.000 -0.836 0.000 1.385 238 I HN 0.017 nan 8.210 nan 0.000 0.472 239 V N 7.656 127.421 119.914 -0.248 0.000 2.461 239 V HA 0.197 4.317 4.120 0.000 0.000 0.275 239 V C 0.908 176.909 176.094 -0.155 0.000 1.047 239 V CA -0.267 61.934 62.300 -0.165 0.000 0.955 239 V CB 1.305 33.071 31.823 -0.096 0.000 0.988 239 V HN 0.736 nan 8.190 nan 0.000 0.471 240 Q N 2.817 122.517 119.800 -0.167 0.000 2.093 240 Q HA 0.323 4.663 4.340 0.000 0.000 0.234 240 Q C 0.218 176.210 176.000 -0.014 0.000 0.988 240 Q CA 0.183 55.845 55.803 -0.235 0.000 0.855 240 Q CB 0.387 28.744 28.738 -0.635 0.000 1.026 240 Q HN 0.750 nan 8.270 nan 0.000 0.506 241 N N -0.426 118.269 118.700 -0.008 0.000 3.340 241 N HA 0.028 4.768 4.740 0.000 0.000 0.234 241 N C -1.422 174.177 175.510 0.147 0.000 1.196 241 N CA 0.053 53.219 53.050 0.192 0.000 0.958 241 N CB 1.618 40.455 38.487 0.583 0.000 1.608 241 N HN 0.349 nan 8.380 nan 0.000 0.515 242 T N -0.147 114.464 114.554 0.095 0.000 2.855 242 T HA 0.166 4.516 4.350 0.000 0.000 0.322 242 T C 1.530 176.265 174.700 0.059 0.000 1.088 242 T CA 0.026 62.144 62.100 0.029 0.000 1.104 242 T CB 0.757 69.597 68.868 -0.047 0.000 0.996 242 T HN 0.444 nan 8.240 nan 0.000 0.549 243 R N 0.651 121.138 120.500 -0.022 0.000 2.093 243 R HA -0.031 4.309 4.340 0.000 0.000 0.224 243 R C 2.670 178.871 176.300 -0.165 0.000 1.101 243 R CA 1.395 57.490 56.100 -0.008 0.000 0.979 243 R CB -1.620 28.695 30.300 0.024 0.000 0.877 243 R HN 0.844 nan 8.270 nan 0.000 0.441 244 T N 0.738 114.980 114.554 -0.521 0.000 2.788 244 T HA -0.152 4.198 4.350 0.000 0.000 0.268 244 T C 2.136 176.667 174.700 -0.280 0.000 1.044 244 T CA 1.922 63.517 62.100 -0.842 0.000 1.139 244 T CB -0.180 67.958 68.868 -1.217 0.000 0.867 244 T HN 0.282 nan 8.240 nan 0.000 0.454 245 S N 0.106 115.750 115.700 -0.094 0.000 2.353 245 S HA -0.115 4.355 4.470 0.000 0.000 0.222 245 S C 2.224 176.997 174.600 0.288 0.000 1.035 245 S CA 2.022 60.292 58.200 0.116 0.000 1.025 245 S CB -0.739 62.565 63.200 0.175 0.000 0.902 245 S HN 0.593 nan 8.310 nan 0.000 0.440 246 V N 0.669 120.778 119.914 0.326 0.000 2.488 246 V HA 0.224 4.344 4.120 0.000 0.000 0.246 246 V C 2.367 178.552 176.094 0.152 0.000 1.046 246 V CA 2.004 64.497 62.300 0.322 0.000 1.053 246 V CB -1.550 30.566 31.823 0.488 0.000 0.679 246 V HN 0.475 nan 8.190 nan 0.000 0.458 247 G N -0.129 108.762 108.800 0.153 0.000 2.442 247 G HA2 -0.301 3.659 3.960 0.000 0.000 0.219 247 G HA3 -0.301 3.659 3.960 0.000 0.000 0.219 247 G C 1.658 176.623 174.900 0.107 0.000 1.141 247 G CA 1.118 46.317 45.100 0.165 0.000 0.763 247 G HN 0.575 nan 8.290 nan 0.000 0.554 248 K N -0.414 120.040 120.400 0.091 0.000 2.116 248 K HA -0.049 4.271 4.320 0.000 0.000 0.203 248 K C 2.525 179.113 176.600 -0.021 0.000 1.052 248 K CA 1.142 57.464 56.287 0.058 0.000 0.952 248 K CB -0.044 32.495 32.500 0.065 0.000 0.729 248 K HN 0.263 nan 8.250 nan 0.000 0.446 249 Q N 1.322 121.081 119.800 -0.068 0.000 2.119 249 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 249 Q C 1.683 177.426 176.000 -0.428 0.000 0.972 249 Q CA 1.488 57.129 55.803 -0.271 0.000 0.847 249 Q CB -0.170 28.282 28.738 -0.477 0.000 0.903 249 Q HN 0.379 nan 8.270 nan 0.000 0.433 250 I N 0.159 120.519 120.570 -0.351 0.000 2.142 250 I HA -0.285 3.885 4.170 0.000 0.000 0.240 250 I C 2.217 178.250 176.117 -0.140 0.000 1.078 250 I CA 1.224 62.375 61.300 -0.249 0.000 1.343 250 I CB -0.548 37.405 38.000 -0.078 0.000 1.046 250 I HN 0.285 nan 8.210 nan 0.000 0.405 251 A N -0.288 122.488 122.820 -0.073 0.000 1.940 251 A HA -0.160 4.160 4.320 0.000 0.000 0.219 251 A C 1.816 179.362 177.584 -0.063 0.000 1.176 251 A CA 1.450 53.463 52.037 -0.040 0.000 0.631 251 A CB -0.668 18.331 19.000 -0.001 0.000 0.814 251 A HN 0.429 nan 8.150 nan 0.000 0.446 255 C N 1.693 120.958 119.300 -0.059 0.000 2.432 255 C HA -0.166 4.294 4.460 0.000 0.000 0.277 255 C C 2.334 177.285 174.990 -0.064 0.000 1.249 255 C CA 1.799 60.785 59.018 -0.053 0.000 1.725 255 C CB -0.793 26.920 27.740 -0.044 0.000 2.028 255 C HN 0.497 nan 8.230 nan 0.000 0.477 256 D N 0.229 120.582 120.400 -0.079 0.000 2.149 256 D HA -0.122 4.518 4.640 0.000 0.000 0.198 256 D C 1.849 178.093 176.300 -0.093 0.000 0.990 256 D CA 0.823 54.771 54.000 -0.087 0.000 0.839 256 D CB -0.335 40.402 40.800 -0.105 0.000 0.948 256 D HN 0.342 nan 8.370 nan 0.000 0.460 257 L N 0.002 121.165 121.223 -0.101 0.000 2.056 257 L HA -0.025 4.315 4.340 0.000 0.000 0.207 257 L C 1.926 178.738 176.870 -0.096 0.000 1.078 257 L CA 1.292 56.066 54.840 -0.109 0.000 0.749 257 L CB -0.183 41.806 42.059 -0.117 0.000 0.901 257 L HN 0.062 nan 8.230 nan 0.000 0.433 258 L N -0.912 120.262 121.223 -0.082 0.000 2.217 258 L HA -0.047 4.293 4.340 0.000 0.000 0.211 258 L C 2.396 179.225 176.870 -0.068 0.000 1.107 258 L CA 0.893 55.688 54.840 -0.076 0.000 0.783 258 L CB -1.269 40.754 42.059 -0.060 0.000 0.919 258 L HN 0.444 nan 8.230 nan 0.000 0.442 259 G N -0.220 108.542 108.800 -0.064 0.000 2.535 259 G HA2 0.023 3.983 3.960 0.000 0.000 0.218 259 G HA3 0.023 3.983 3.960 0.000 0.000 0.218 259 G C 1.138 176.002 174.900 -0.061 0.000 1.122 259 G CA 0.546 45.611 45.100 -0.057 0.000 0.769 259 G HN 0.547 nan 8.290 nan 0.000 0.549 260 G N -0.035 108.723 108.800 -0.071 0.000 2.370 260 G HA2 -0.197 3.763 3.960 0.000 0.000 0.268 260 G HA3 -0.197 3.763 3.960 0.000 0.000 0.268 260 G C 0.070 174.928 174.900 -0.070 0.000 1.122 260 G CA 0.337 45.395 45.100 -0.071 0.000 0.963 260 G HN 0.988 nan 8.290 nan 0.000 0.500 261 K N -0.095 120.256 120.400 -0.081 0.000 2.156 261 K HA 0.630 4.950 4.320 0.000 0.000 0.250 261 K C -0.416 176.128 176.600 -0.092 0.000 0.955 261 K CA -1.070 55.168 56.287 -0.081 0.000 0.855 261 K CB 1.825 34.274 32.500 -0.085 0.000 1.101 261 K HN -0.053 nan 8.250 nan 0.000 0.434 262 D N 2.670 123.021 120.400 -0.083 0.000 2.531 262 D HA -0.008 4.632 4.640 0.000 0.000 0.239 262 D C -1.495 174.735 176.300 -0.116 0.000 1.144 262 D CA -1.477 52.473 54.000 -0.083 0.000 0.869 262 D CB 1.145 41.904 40.800 -0.067 0.000 1.160 262 D HN 0.340 nan 8.370 nan 0.000 0.484 263 P HA -0.185 nan 4.420 nan 0.000 0.217 263 P C 1.289 178.475 177.300 -0.189 0.000 1.151 263 P CA 1.083 64.081 63.100 -0.171 0.000 0.849 263 P CB 0.226 31.840 31.700 -0.142 0.000 0.787 264 K N -0.266 120.057 120.400 -0.127 0.000 2.259 264 K HA -0.220 4.100 4.320 0.000 0.000 0.206 264 K C 1.332 177.831 176.600 -0.169 0.000 1.044 264 K CA 1.569 57.783 56.287 -0.121 0.000 0.931 264 K CB -0.316 32.143 32.500 -0.069 0.000 0.726 264 K HN 0.418 nan 8.250 nan 0.000 0.467 265 E N -0.746 119.343 120.200 -0.185 0.000 2.511 265 E HA 0.119 4.469 4.350 0.000 0.000 0.209 265 E C 0.154 176.604 176.600 -0.249 0.000 0.986 265 E CA -0.143 56.144 56.400 -0.188 0.000 0.974 265 E CB 0.508 30.127 29.700 -0.135 0.000 1.030 265 E HN 0.070 nan 8.360 nan 0.000 0.490 266 L N 2.504 123.544 121.223 -0.305 0.000 2.865 266 L HA 0.217 4.557 4.340 0.000 0.000 0.233 266 L C -0.297 176.232 176.870 -0.569 0.000 1.320 266 L CA 0.062 54.689 54.840 -0.356 0.000 1.225 266 L CB 0.003 41.889 42.059 -0.289 0.000 1.542 266 L HN -0.035 nan 8.230 nan 0.000 0.432 267 Q N 1.204 120.588 119.800 -0.693 0.000 2.700 267 Q HA 0.318 4.658 4.340 0.000 0.000 0.249 267 Q C -0.825 174.600 176.000 -0.958 0.000 1.033 267 Q CA -0.362 54.667 55.803 -1.291 0.000 0.804 267 Q CB 2.237 30.230 28.738 -1.243 0.000 1.164 267 Q HN 0.128 nan 8.270 nan 0.000 0.500 268 V N 3.113 122.611 119.914 -0.694 0.000 2.406 268 V HA 0.279 4.399 4.120 0.000 0.000 0.272 268 V C -0.365 175.651 176.094 -0.130 0.000 1.043 268 V CA -0.572 61.548 62.300 -0.301 0.000 0.915 268 V CB 1.244 32.925 31.823 -0.238 0.000 0.988 268 V HN 0.526 nan 8.190 nan 0.000 0.466 269 L N 6.422 127.656 121.223 0.019 0.000 2.345 269 L HA 0.608 4.948 4.340 0.000 0.000 0.274 269 L C -0.995 176.021 176.870 0.243 0.000 0.999 269 L CA -0.075 54.874 54.840 0.181 0.000 0.849 269 L CB 0.906 43.178 42.059 0.355 0.000 1.220 269 L HN 0.536 nan 8.230 nan 0.000 0.422 270 W N 2.955 124.182 121.300 -0.122 0.000 2.313 270 W HA 0.512 5.172 4.660 0.000 0.000 0.328 270 W C 0.070 176.635 176.519 0.076 0.000 1.197 270 W CA -0.650 56.635 57.345 -0.100 0.000 1.235 270 W CB 0.956 30.229 29.460 -0.313 0.000 1.158 270 W HN 0.456 nan 8.180 nan 0.000 0.578 271 Q N 3.933 123.938 119.800 0.342 0.000 2.271 271 Q HA 0.373 4.713 4.340 0.000 0.000 0.258 271 Q C -2.017 174.152 176.000 0.282 0.000 0.936 271 Q CA -1.797 54.172 55.803 0.277 0.000 0.909 271 Q CB 1.293 30.132 28.738 0.168 0.000 1.253 271 Q HN 0.035 nan 8.270 nan 0.000 0.440 272 P HA 0.099 nan 4.420 nan 0.000 0.274 272 P C -1.006 176.324 177.300 0.050 0.000 1.237 272 P CA -0.153 63.027 63.100 0.135 0.000 0.793 272 P CB 1.111 32.850 31.700 0.064 0.000 0.977 273 E N 0.236 120.427 120.200 -0.016 0.000 2.339 273 E HA 0.549 4.899 4.350 0.000 0.000 0.262 273 E C -0.644 175.910 176.600 -0.076 0.000 0.934 273 E CA -1.130 55.253 56.400 -0.028 0.000 0.802 273 E CB 2.056 31.742 29.700 -0.023 0.000 1.275 273 E HN 0.362 nan 8.360 nan 0.000 0.427 274 I N 1.053 121.589 120.570 -0.057 0.000 2.321 274 I HA 0.374 4.544 4.170 0.000 0.000 0.291 274 I C 0.289 176.372 176.117 -0.057 0.000 0.998 274 I CA -0.020 61.239 61.300 -0.069 0.000 1.227 274 I CB 0.665 38.638 38.000 -0.044 0.000 1.368 274 I HN 0.612 nan 8.210 nan 0.000 0.466 275 G N 6.093 114.852 108.800 -0.068 0.000 2.531 275 G HA2 0.363 4.323 3.960 0.000 0.000 0.253 275 G HA3 0.363 4.323 3.960 0.000 0.000 0.253 275 G C -0.702 174.173 174.900 -0.041 0.000 1.439 275 G CA -0.421 44.647 45.100 -0.053 0.000 1.056 275 G HN 0.574 nan 8.290 nan 0.000 0.555 276 E N -0.797 119.382 120.200 -0.036 0.000 2.207 276 E HA 0.633 4.983 4.350 0.000 0.000 0.270 276 E C -0.048 176.535 176.600 -0.028 0.000 0.927 276 E CA -0.470 55.914 56.400 -0.027 0.000 0.799 276 E CB 1.788 31.475 29.700 -0.022 0.000 1.172 276 E HN 0.772 nan 8.360 nan 0.000 0.404 277 G N 0.407 109.193 108.800 -0.023 0.000 2.506 277 G HA2 0.211 4.171 3.960 0.000 0.000 0.292 277 G HA3 0.211 4.171 3.960 0.000 0.000 0.292 277 G C -0.687 174.203 174.900 -0.017 0.000 1.425 277 G CA -0.571 44.515 45.100 -0.023 0.000 0.788 277 G HN 0.393 nan 8.290 nan 0.000 0.490 278 E N -0.980 119.210 120.200 -0.016 0.000 2.451 278 E HA 0.334 4.684 4.350 0.000 0.000 0.194 278 E C 1.244 177.838 176.600 -0.011 0.000 1.027 278 E CA 0.464 56.858 56.400 -0.011 0.000 0.914 278 E CB 0.527 30.221 29.700 -0.010 0.000 1.054 278 E HN 0.342 nan 8.360 nan 0.000 0.461 279 T N -0.252 114.292 114.554 -0.017 0.000 2.986 279 T HA 0.018 4.368 4.350 0.000 0.000 0.264 279 T C -0.723 173.960 174.700 -0.029 0.000 0.964 279 T CA -0.091 61.994 62.100 -0.024 0.000 0.895 279 T CB 0.294 69.142 68.868 -0.034 0.000 1.163 279 T HN 0.241 nan 8.240 nan 0.000 0.517 280 D N 1.222 121.609 120.400 -0.021 0.000 2.373 280 D HA 0.532 5.172 4.640 0.000 0.000 0.227 280 D C 0.068 176.383 176.300 0.026 0.000 1.091 280 D CA -0.422 53.567 54.000 -0.017 0.000 0.840 280 D CB 1.535 42.322 40.800 -0.022 0.000 1.060 280 D HN 0.257 nan 8.370 nan 0.000 0.502 281 G N 0.519 109.364 108.800 0.076 0.000 2.680 281 G HA2 0.527 4.487 3.960 0.000 0.000 0.290 281 G HA3 0.527 4.487 3.960 0.000 0.000 0.290 281 G C -0.182 174.835 174.900 0.194 0.000 1.355 281 G CA -0.864 44.300 45.100 0.107 0.000 0.903 281 G HN 0.556 nan 8.290 nan 0.000 0.474 282 V N -0.629 119.340 119.914 0.091 0.000 2.740 282 V HA 0.299 4.419 4.120 0.000 0.000 0.303 282 V C 0.493 176.547 176.094 -0.066 0.000 1.054 282 V CA -1.079 61.232 62.300 0.019 0.000 1.106 282 V CB 1.021 32.838 31.823 -0.010 0.000 0.957 282 V HN 0.588 nan 8.190 nan 0.000 0.486 283 N N 4.601 123.099 118.700 -0.337 0.000 2.427 283 N HA 0.160 4.900 4.740 0.000 0.000 0.269 283 N C 0.005 175.412 175.510 -0.172 0.000 1.235 283 N CA 0.218 52.989 53.050 -0.464 0.000 0.934 283 N CB -0.071 38.009 38.487 -0.679 0.000 1.121 283 N HN 0.827 nan 8.380 nan 0.000 0.480 284 R N 0.000 120.450 120.500 -0.084 0.000 2.786 284 R HA 0.000 4.340 4.340 0.000 0.000 0.208 284 R CA 0.000 56.076 56.100 -0.040 0.000 0.921 284 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 284 R HN 0.000 nan 8.270 nan 0.000 0.535