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 2w8i_1_B DATA FIRST_RESID 24 DATA SEQUENCE IPGQGLNSLR KNVVELPDSD YDLDKLVNVY PMTPGLIDQL RPEPVIARSN DATA SEQUENCE PQLDNLLKSY EYRIGVGDVL MVTVWDHPEL TTPAGQYRSA SDTGNWVNSD DATA SEQUENCE GTIFYPYIGK VQVAGKTVSQ VRQDITSRLT TYIESPQVDV SIAAFRSQKV DATA SEQUENCE YVTGEVANSG KQAITNIPLT VMDAINAAGG LAADADWRNV VLTHNGKDTK DATA SEQUENCE ISLYALMQKG DLTQNHLLYH GDILFIPSND DLKVFVMGEV GKQSTLKMDR DATA SEQUENCE SGMTLAEALG NAEGISQEMS DATGIFVVRQ LKGDRTGKIA DIYQLNAQDA DATA SEQUENCE SAMVLGTEFQ LQPYDIVYVT TA 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 24 I HA 0.000 nan 4.170 nan 0.000 0.288 24 I C 0.000 176.119 176.117 0.003 0.000 1.063 24 I CA 0.000 61.301 61.300 0.002 0.000 1.566 24 I CB 0.000 38.001 38.000 0.002 0.000 1.214 25 P HA 0.974 nan 4.420 nan 0.000 0.291 25 P C 0.083 177.385 177.300 0.004 0.000 1.304 25 P CA 0.233 63.335 63.100 0.003 0.000 0.929 25 P CB 1.230 32.932 31.700 0.004 0.000 1.317 26 G N 0.023 108.826 108.800 0.004 0.000 2.645 26 G HA2 -0.139 3.821 3.960 0.001 0.000 0.239 26 G HA3 -0.139 3.821 3.960 0.001 0.000 0.239 26 G C -0.630 174.272 174.900 0.004 0.000 1.331 26 G CA -0.247 44.856 45.100 0.004 0.000 0.890 26 G HN 0.762 nan 8.290 nan 0.000 0.572 27 Q N -0.892 118.911 119.800 0.004 0.000 2.633 27 Q HA 0.715 5.056 4.340 0.001 0.000 0.208 27 Q C 0.334 176.336 176.000 0.003 0.000 1.010 27 Q CA -0.456 55.350 55.803 0.004 0.000 0.982 27 Q CB 1.794 30.534 28.738 0.004 0.000 1.334 27 Q HN 1.911 nan 8.270 nan 0.000 0.508 28 G N -0.029 108.772 108.800 0.003 0.000 2.429 28 G HA2 0.443 4.404 3.960 0.001 0.000 0.300 28 G HA3 0.443 4.404 3.960 0.001 0.000 0.300 28 G C -2.282 172.619 174.900 0.001 0.000 1.598 28 G CA -0.661 44.440 45.100 0.002 0.000 0.863 28 G HN 0.363 nan 8.290 nan 0.000 0.614 29 L N 1.716 122.939 121.223 0.001 0.000 2.470 29 L HA 0.667 5.008 4.340 0.001 0.000 0.268 29 L C -1.245 175.625 176.870 -0.001 0.000 0.964 29 L CA -0.928 53.912 54.840 0.000 0.000 0.839 29 L CB 2.259 44.319 42.059 0.000 0.000 1.276 29 L HN 0.943 nan 8.230 nan 0.000 0.403 30 N N 0.833 119.532 118.700 -0.001 0.000 2.972 30 N HA 0.503 5.243 4.740 0.001 0.000 0.262 30 N C -1.297 174.212 175.510 -0.002 0.000 1.478 30 N CA -0.659 52.390 53.050 -0.002 0.000 0.841 30 N CB 1.691 40.176 38.487 -0.003 0.000 1.512 30 N HN 0.246 nan 8.380 nan 0.000 0.548 31 S N -0.831 114.867 115.700 -0.003 0.000 2.080 31 S HA 0.399 4.870 4.470 0.001 0.000 0.162 31 S C -0.561 174.037 174.600 -0.004 0.000 1.618 31 S CA -0.550 57.648 58.200 -0.003 0.000 1.200 31 S CB -0.363 62.836 63.200 -0.002 0.000 1.135 31 S HN 0.414 nan 8.310 nan 0.000 0.455 32 L N 1.304 122.525 121.223 -0.003 0.000 2.766 32 L HA 0.518 4.858 4.340 0.001 0.000 0.242 32 L C 1.271 178.140 176.870 -0.003 0.000 1.136 32 L CA 0.660 55.498 54.840 -0.004 0.000 0.933 32 L CB -0.180 41.876 42.059 -0.004 0.000 1.241 32 L HN 0.545 nan 8.230 nan 0.000 0.522 33 R N -1.976 118.523 120.500 -0.002 0.000 2.508 33 R HA 0.196 4.536 4.340 0.001 0.000 0.420 33 R C 0.404 176.703 176.300 -0.002 0.000 0.866 33 R CA -0.094 56.004 56.100 -0.002 0.000 1.103 33 R CB 0.702 31.001 30.300 -0.002 0.000 1.657 33 R HN 0.023 nan 8.270 nan 0.000 0.562 34 K N 0.541 120.940 120.400 -0.002 0.000 2.842 34 K HA 0.288 4.609 4.320 0.001 0.000 0.310 34 K C -0.244 176.355 176.600 -0.001 0.000 0.992 34 K CA -0.676 55.610 56.287 -0.001 0.000 1.207 34 K CB 0.303 32.803 32.500 -0.001 0.000 1.478 34 K HN -0.194 nan 8.250 nan 0.000 0.601 35 N N 0.386 119.086 118.700 -0.001 0.000 2.746 35 N HA 0.152 4.893 4.740 0.001 0.000 0.250 35 N C -1.748 173.762 175.510 0.000 0.000 1.146 35 N CA -0.224 52.825 53.050 -0.001 0.000 0.828 35 N CB 0.913 39.399 38.487 -0.001 0.000 1.158 35 N HN 0.121 nan 8.380 nan 0.000 0.519 36 V N 3.366 123.280 119.914 0.000 0.000 2.326 36 V HA 0.084 4.204 4.120 0.001 0.000 0.249 36 V C 0.358 176.455 176.094 0.004 0.000 1.114 36 V CA -0.566 61.735 62.300 0.002 0.000 1.028 36 V CB 0.234 32.058 31.823 0.002 0.000 1.170 36 V HN 0.328 nan 8.190 nan 0.000 0.494 37 V N 5.402 125.318 119.914 0.004 0.000 2.441 37 V HA -0.018 4.102 4.120 0.001 0.000 0.279 37 V C 1.143 177.241 176.094 0.008 0.000 0.990 37 V CA 0.322 62.625 62.300 0.004 0.000 1.116 37 V CB -0.447 31.377 31.823 0.003 0.000 0.977 37 V HN 0.775 nan 8.190 nan 0.000 0.470 38 E N 4.103 124.308 120.200 0.008 0.000 2.425 38 E HA 0.401 4.751 4.350 0.001 0.000 0.258 38 E C -0.418 176.190 176.600 0.013 0.000 1.151 38 E CA 0.044 56.451 56.400 0.012 0.000 0.958 38 E CB 0.998 30.703 29.700 0.009 0.000 0.968 38 E HN 0.482 nan 8.360 nan 0.000 0.451 39 L N 0.775 122.010 121.223 0.020 0.000 2.479 39 L HA 0.207 4.547 4.340 0.001 0.000 0.255 39 L C -1.919 174.963 176.870 0.021 0.000 1.026 39 L CA -1.789 53.062 54.840 0.017 0.000 0.842 39 L CB 1.923 43.992 42.059 0.017 0.000 1.444 39 L HN 0.257 nan 8.230 nan 0.000 0.409 40 P HA -0.163 nan 4.420 nan 0.000 0.219 40 P C -0.235 177.082 177.300 0.028 0.000 1.144 40 P CA 1.408 64.517 63.100 0.015 0.000 0.806 40 P CB 0.006 31.709 31.700 0.006 0.000 0.771 41 D N -3.194 117.233 120.400 0.044 0.000 2.997 41 D HA 0.124 4.764 4.640 0.001 0.000 0.362 41 D C 0.362 176.764 176.300 0.169 0.000 1.298 41 D CA -0.225 53.827 54.000 0.086 0.000 0.756 41 D CB -0.297 40.543 40.800 0.066 0.000 1.216 41 D HN -0.158 nan 8.370 nan 0.000 0.496 42 S N 0.557 116.331 115.700 0.124 0.000 2.406 42 S HA -0.116 4.354 4.470 0.001 0.000 0.228 42 S C 0.708 175.375 174.600 0.110 0.000 1.020 42 S CA 1.210 59.496 58.200 0.142 0.000 0.965 42 S CB -0.062 63.177 63.200 0.064 0.000 0.798 42 S HN 0.546 nan 8.310 nan 0.000 0.488 43 D N 0.864 121.288 120.400 0.040 0.000 2.722 43 D HA 0.110 4.750 4.640 0.001 0.000 0.239 43 D C -0.021 176.228 176.300 -0.085 0.000 1.249 43 D CA -0.729 53.225 54.000 -0.077 0.000 0.830 43 D CB -1.326 39.442 40.800 -0.053 0.000 1.025 43 D HN 0.540 nan 8.370 nan 0.000 0.486 44 Y N -1.034 119.255 120.300 -0.018 0.000 2.805 44 Y HA 0.155 4.705 4.550 0.001 0.000 0.331 44 Y C 0.355 176.242 175.900 -0.022 0.000 1.241 44 Y CA -0.979 57.110 58.100 -0.019 0.000 1.546 44 Y CB 0.396 38.844 38.460 -0.020 0.000 1.248 44 Y HN -0.143 nan 8.280 nan 0.000 0.559 45 D N 5.643 126.057 120.400 0.022 0.000 2.416 45 D HA -0.028 4.613 4.640 0.001 0.000 0.240 45 D C 0.856 177.184 176.300 0.047 0.000 1.250 45 D CA -0.079 53.903 54.000 -0.031 0.000 0.967 45 D CB 0.567 41.357 40.800 -0.016 0.000 1.059 45 D HN 0.815 nan 8.370 nan 0.000 0.512 46 L N 4.217 125.461 121.223 0.034 0.000 2.034 46 L HA -0.243 4.097 4.340 0.001 0.000 0.217 46 L C 1.377 178.282 176.870 0.058 0.000 1.077 46 L CA 1.974 56.895 54.840 0.135 0.000 0.769 46 L CB -0.304 41.802 42.059 0.078 0.000 0.890 46 L HN 0.342 nan 8.230 nan 0.000 0.435 47 D N -0.780 119.624 120.400 0.006 0.000 2.309 47 D HA -0.135 4.505 4.640 0.001 0.000 0.212 47 D C 1.780 178.080 176.300 -0.000 0.000 0.968 47 D CA 0.678 54.674 54.000 -0.008 0.000 0.882 47 D CB -0.059 40.726 40.800 -0.025 0.000 0.918 47 D HN 0.388 nan 8.370 nan 0.000 0.503 48 K N 0.137 120.545 120.400 0.013 0.000 2.400 48 K HA 0.161 4.481 4.320 0.001 0.000 0.194 48 K C 1.575 178.188 176.600 0.021 0.000 1.033 48 K CA 0.036 56.331 56.287 0.013 0.000 1.021 48 K CB 0.594 33.103 32.500 0.015 0.000 0.808 48 K HN 0.251 nan 8.250 nan 0.000 0.505 49 L N 1.064 122.308 121.223 0.034 0.000 2.769 49 L HA 0.157 4.497 4.340 0.001 0.000 0.240 49 L C 0.320 177.204 176.870 0.023 0.000 1.163 49 L CA -0.308 54.551 54.840 0.032 0.000 0.962 49 L CB 0.695 42.781 42.059 0.046 0.000 1.258 49 L HN -0.208 nan 8.230 nan 0.000 0.513 50 V N -3.665 116.260 119.914 0.017 0.000 3.040 50 V HA 0.638 4.758 4.120 0.001 0.000 0.312 50 V C -1.018 175.080 176.094 0.007 0.000 1.115 50 V CA -0.758 61.552 62.300 0.016 0.000 0.998 50 V CB 2.349 34.179 31.823 0.011 0.000 1.042 50 V HN 0.037 nan 8.190 nan 0.000 0.433 51 N N 1.534 120.249 118.700 0.025 0.000 2.361 51 N HA 0.750 5.490 4.740 0.001 0.000 0.302 51 N C -0.991 174.519 175.510 -0.000 0.000 1.074 51 N CA -0.353 52.697 53.050 -0.001 0.000 0.850 51 N CB 2.041 40.582 38.487 0.091 0.000 1.228 51 N HN 0.703 nan 8.380 nan 0.000 0.491 52 V N 2.192 122.036 119.914 -0.116 0.000 2.555 52 V HA 0.480 4.600 4.120 0.001 0.000 0.302 52 V C -1.057 174.928 176.094 -0.181 0.000 1.038 52 V CA -0.662 61.608 62.300 -0.050 0.000 0.887 52 V CB 0.905 32.723 31.823 -0.009 0.000 0.991 52 V HN 0.534 nan 8.190 nan 0.000 0.434 53 Y N 3.984 124.197 120.300 -0.145 0.000 2.425 53 Y HA 0.520 5.071 4.550 0.001 0.000 0.344 53 Y C -2.451 173.463 175.900 0.023 0.000 0.969 53 Y CA -2.794 55.273 58.100 -0.056 0.000 1.052 53 Y CB 2.483 40.910 38.460 -0.055 0.000 1.215 53 Y HN 0.447 nan 8.280 nan 0.000 0.451 54 P HA 0.112 nan 4.420 nan 0.000 0.282 54 P C -0.406 176.981 177.300 0.145 0.000 1.262 54 P CA -0.377 62.790 63.100 0.112 0.000 0.773 54 P CB 0.684 32.424 31.700 0.067 0.000 0.879 55 M N 3.898 123.550 119.600 0.086 0.000 2.982 55 M HA 0.046 4.526 4.480 0.001 0.000 0.293 55 M C -0.053 176.279 176.300 0.054 0.000 1.611 55 M CA 0.376 55.711 55.300 0.058 0.000 1.576 55 M CB -0.862 31.693 32.600 -0.074 0.000 1.555 55 M HN 0.361 nan 8.290 nan 0.000 0.485 56 T N 1.626 116.237 114.554 0.095 0.000 2.929 56 T HA 0.513 4.863 4.350 0.001 0.000 0.284 56 T C -2.137 172.605 174.700 0.071 0.000 1.014 56 T CA -1.905 60.239 62.100 0.073 0.000 1.051 56 T CB 1.318 70.235 68.868 0.082 0.000 1.028 56 T HN 0.303 nan 8.240 nan 0.000 0.485 57 P HA 0.036 nan 4.420 nan 0.000 0.219 57 P C 1.606 178.937 177.300 0.052 0.000 1.146 57 P CA 1.022 64.150 63.100 0.046 0.000 0.808 57 P CB -0.240 31.480 31.700 0.033 0.000 0.779 58 G N -0.568 108.267 108.800 0.059 0.000 2.453 58 G HA2 -0.159 3.801 3.960 0.001 0.000 0.215 58 G HA3 -0.159 3.801 3.960 0.001 0.000 0.215 58 G C 1.376 176.322 174.900 0.077 0.000 1.147 58 G CA 0.124 45.261 45.100 0.061 0.000 0.802 58 G HN 0.213 nan 8.290 nan 0.000 0.535 59 L N 0.939 122.224 121.223 0.104 0.000 2.046 59 L HA -0.010 4.330 4.340 0.001 0.000 0.208 59 L C 2.502 179.434 176.870 0.103 0.000 1.077 59 L CA 1.332 56.252 54.840 0.132 0.000 0.747 59 L CB -0.252 41.922 42.059 0.192 0.000 0.896 59 L HN 0.062 nan 8.230 nan 0.000 0.432 60 I N -0.228 120.399 120.570 0.095 0.000 2.142 60 I HA -0.273 3.898 4.170 0.001 0.000 0.240 60 I C 2.205 178.342 176.117 0.034 0.000 1.078 60 I CA 1.320 62.664 61.300 0.073 0.000 1.343 60 I CB -1.713 36.332 38.000 0.075 0.000 1.046 60 I HN 0.284 nan 8.210 nan 0.000 0.405 61 D N 0.373 120.794 120.400 0.036 0.000 2.190 61 D HA -0.239 4.402 4.640 0.001 0.000 0.200 61 D C 2.185 178.495 176.300 0.018 0.000 0.992 61 D CA 1.088 55.102 54.000 0.023 0.000 0.854 61 D CB -0.111 40.705 40.800 0.026 0.000 0.936 61 D HN 0.499 nan 8.370 nan 0.000 0.462 62 Q N -0.199 119.618 119.800 0.029 0.000 2.033 62 Q HA -0.019 4.321 4.340 0.001 0.000 0.196 62 Q C 2.330 178.330 176.000 0.001 0.000 0.970 62 Q CA 0.580 56.398 55.803 0.026 0.000 0.828 62 Q CB 0.015 28.783 28.738 0.051 0.000 0.895 62 Q HN 0.245 nan 8.270 nan 0.000 0.440 63 L N 0.567 121.782 121.223 -0.013 0.000 2.217 63 L HA -0.020 4.321 4.340 0.001 0.000 0.211 63 L C 1.273 178.090 176.870 -0.089 0.000 1.107 63 L CA 0.174 54.972 54.840 -0.070 0.000 0.783 63 L CB -0.194 41.789 42.059 -0.127 0.000 0.919 63 L HN 0.142 nan 8.230 nan 0.000 0.442 64 R N 1.679 122.143 120.500 -0.060 0.000 2.485 64 R HA -0.020 4.320 4.340 0.001 0.000 0.304 64 R C -2.123 174.146 176.300 -0.052 0.000 0.934 64 R CA -1.127 54.938 56.100 -0.058 0.000 1.102 64 R CB 0.169 30.452 30.300 -0.028 0.000 0.906 64 R HN -0.053 nan 8.270 nan 0.000 0.407 65 P HA 0.024 nan 4.420 nan 0.000 0.272 65 P C -0.873 176.410 177.300 -0.028 0.000 1.223 65 P CA -0.313 62.756 63.100 -0.051 0.000 0.784 65 P CB 0.622 32.284 31.700 -0.063 0.000 0.923 66 E N 2.317 122.505 120.200 -0.020 0.000 2.413 66 E HA 0.120 4.470 4.350 0.001 0.000 0.263 66 E C -1.965 174.632 176.600 -0.005 0.000 1.015 66 E CA -1.040 55.354 56.400 -0.011 0.000 0.916 66 E CB -0.644 29.049 29.700 -0.010 0.000 0.947 66 E HN 0.304 nan 8.360 nan 0.000 0.440 67 P HA 0.097 nan 4.420 nan 0.000 0.275 67 P C -1.276 176.020 177.300 -0.007 0.000 1.227 67 P CA -0.359 62.741 63.100 0.001 0.000 0.781 67 P CB 0.824 32.523 31.700 -0.003 0.000 0.906 68 V N 4.653 124.562 119.914 -0.007 0.000 2.368 68 V HA 0.228 4.349 4.120 0.001 0.000 0.266 68 V C 0.752 176.806 176.094 -0.066 0.000 1.045 68 V CA -0.425 61.848 62.300 -0.045 0.000 0.899 68 V CB -0.165 31.609 31.823 -0.081 0.000 1.006 68 V HN 0.430 nan 8.190 nan 0.000 0.470 69 I N 2.176 122.711 120.570 -0.059 0.000 2.783 69 I HA 0.899 5.070 4.170 0.001 0.000 0.312 69 I C 0.569 176.643 176.117 -0.073 0.000 0.988 69 I CA -0.793 60.472 61.300 -0.058 0.000 1.182 69 I CB 1.477 39.453 38.000 -0.040 0.000 1.368 69 I HN 0.532 nan 8.210 nan 0.000 0.511 70 A N 4.502 127.281 122.820 -0.068 0.000 2.477 70 A HA 0.504 4.825 4.320 0.001 0.000 0.246 70 A C 0.067 177.616 177.584 -0.059 0.000 1.078 70 A CA -0.171 51.824 52.037 -0.070 0.000 0.770 70 A CB 0.126 19.090 19.000 -0.060 0.000 1.011 70 A HN 0.850 nan 8.150 nan 0.000 0.494 71 R N 1.417 121.879 120.500 -0.063 0.000 2.698 71 R HA 0.476 4.816 4.340 0.001 0.000 0.275 71 R C -0.770 175.496 176.300 -0.057 0.000 1.001 71 R CA -0.613 55.455 56.100 -0.055 0.000 0.896 71 R CB 2.312 32.579 30.300 -0.055 0.000 1.218 71 R HN 0.729 nan 8.270 nan 0.000 0.462 72 S N 1.128 116.799 115.700 -0.048 0.000 2.632 72 S HA 0.202 4.672 4.470 0.001 0.000 0.267 72 S C -0.025 174.544 174.600 -0.053 0.000 1.276 72 S CA -0.510 57.662 58.200 -0.048 0.000 0.998 72 S CB 0.608 63.786 63.200 -0.037 0.000 0.953 72 S HN 0.464 nan 8.310 nan 0.000 0.547 73 N N 1.496 120.162 118.700 -0.057 0.000 2.851 73 N HA 0.351 5.091 4.740 0.001 0.000 0.248 73 N C -2.455 173.028 175.510 -0.045 0.000 1.221 73 N CA -2.119 50.894 53.050 -0.063 0.000 0.847 73 N CB 1.122 39.552 38.487 -0.095 0.000 1.150 73 N HN 0.141 nan 8.380 nan 0.000 0.507 74 P HA 0.013 nan 4.420 nan 0.000 0.225 74 P C 0.968 178.262 177.300 -0.010 0.000 1.156 74 P CA 0.807 63.895 63.100 -0.019 0.000 0.787 74 P CB 0.765 32.456 31.700 -0.015 0.000 0.802 75 Q N -0.359 119.435 119.800 -0.011 0.000 1.967 75 Q HA -0.136 4.205 4.340 0.001 0.000 0.202 75 Q C 2.028 178.032 176.000 0.006 0.000 0.985 75 Q CA 1.212 57.017 55.803 0.003 0.000 0.839 75 Q CB -1.547 27.194 28.738 0.005 0.000 0.906 75 Q HN 0.101 nan 8.270 nan 0.000 0.423 76 L N 1.215 122.429 121.223 -0.014 0.000 2.021 76 L HA -0.244 4.096 4.340 0.001 0.000 0.215 76 L C 1.266 178.131 176.870 -0.009 0.000 1.074 76 L CA 2.084 56.913 54.840 -0.017 0.000 0.760 76 L CB -1.005 41.016 42.059 -0.063 0.000 0.889 76 L HN 0.257 nan 8.230 nan 0.000 0.433 77 D N -0.609 119.780 120.400 -0.017 0.000 2.221 77 D HA -0.169 4.472 4.640 0.001 0.000 0.204 77 D C 1.880 178.184 176.300 0.006 0.000 0.982 77 D CA 0.966 54.958 54.000 -0.013 0.000 0.857 77 D CB -0.156 40.633 40.800 -0.018 0.000 0.934 77 D HN 0.450 nan 8.370 nan 0.000 0.475 78 N N 0.284 118.992 118.700 0.014 0.000 2.109 78 N HA -0.075 4.666 4.740 0.001 0.000 0.188 78 N C 1.876 177.415 175.510 0.048 0.000 1.034 78 N CA 0.198 53.264 53.050 0.027 0.000 0.846 78 N CB -0.428 38.075 38.487 0.026 0.000 1.010 78 N HN 0.063 nan 8.380 nan 0.000 0.425 79 L N 1.630 122.888 121.223 0.058 0.000 1.997 79 L HA -0.156 4.185 4.340 0.001 0.000 0.216 79 L C 2.243 179.182 176.870 0.116 0.000 1.074 79 L CA 1.338 56.235 54.840 0.094 0.000 0.763 79 L CB -1.148 40.972 42.059 0.103 0.000 0.890 79 L HN 0.207 nan 8.230 nan 0.000 0.434 80 L N -1.313 119.955 121.223 0.075 0.000 2.191 80 L HA -0.254 4.086 4.340 0.001 0.000 0.212 80 L C 2.515 179.434 176.870 0.082 0.000 1.103 80 L CA 1.134 56.012 54.840 0.062 0.000 0.769 80 L CB -0.485 41.567 42.059 -0.012 0.000 0.908 80 L HN 0.291 nan 8.230 nan 0.000 0.438 81 K N 0.106 120.544 120.400 0.064 0.000 2.103 81 K HA -0.102 4.218 4.320 0.001 0.000 0.204 81 K C 1.919 178.563 176.600 0.074 0.000 1.052 81 K CA 1.434 57.753 56.287 0.054 0.000 0.945 81 K CB 0.113 32.634 32.500 0.034 0.000 0.722 81 K HN 0.302 nan 8.250 nan 0.000 0.443 82 S N -0.712 115.039 115.700 0.085 0.000 2.597 82 S HA 0.046 4.516 4.470 0.001 0.000 0.224 82 S C 0.141 174.798 174.600 0.094 0.000 0.955 82 S CA -0.765 57.480 58.200 0.075 0.000 0.933 82 S CB -0.434 62.797 63.200 0.052 0.000 0.788 82 S HN 0.253 nan 8.310 nan 0.000 0.488 83 Y N 2.634 122.948 120.300 0.023 0.000 2.805 83 Y HA 0.208 4.758 4.550 0.001 0.000 0.337 83 Y C 0.428 176.356 175.900 0.046 0.000 1.252 83 Y CA 0.714 58.830 58.100 0.027 0.000 1.515 83 Y CB 0.281 38.743 38.460 0.003 0.000 1.305 83 Y HN 0.426 nan 8.280 nan 0.000 0.600 84 E N 4.357 124.180 120.200 -0.628 0.000 2.352 84 E HA 0.169 4.519 4.350 0.001 0.000 0.280 84 E C -2.209 174.150 176.600 -0.401 0.000 0.930 84 E CA -0.928 55.291 56.400 -0.302 0.000 0.765 84 E CB 1.196 30.819 29.700 -0.127 0.000 1.219 84 E HN 0.594 nan 8.360 nan 0.000 0.434 85 Y N 3.513 123.723 120.300 -0.151 0.000 2.326 85 Y HA 0.444 4.994 4.550 0.001 0.000 0.337 85 Y C -0.734 175.173 175.900 0.013 0.000 1.023 85 Y CA -0.470 57.612 58.100 -0.029 0.000 1.143 85 Y CB 0.765 39.327 38.460 0.169 0.000 1.183 85 Y HN 0.357 nan 8.280 nan 0.000 0.485 86 R N 7.576 127.677 120.500 -0.664 0.000 2.343 86 R HA 0.407 4.747 4.340 0.001 0.000 0.320 86 R C -0.837 175.061 176.300 -0.670 0.000 0.956 86 R CA -0.913 54.914 56.100 -0.455 0.000 0.836 86 R CB 1.475 31.620 30.300 -0.258 0.000 1.151 86 R HN 0.746 nan 8.270 nan 0.000 0.450 87 I N 2.215 122.621 120.570 -0.273 0.000 2.741 87 I HA -0.032 4.138 4.170 0.001 0.000 0.288 87 I C 1.157 177.210 176.117 -0.106 0.000 1.192 87 I CA 0.626 61.882 61.300 -0.074 0.000 1.426 87 I CB 0.251 38.272 38.000 0.035 0.000 1.367 87 I HN 0.662 nan 8.210 nan 0.000 0.563 88 G N 5.144 113.916 108.800 -0.047 0.000 2.489 88 G HA2 0.537 4.498 3.960 0.001 0.000 0.327 88 G HA3 0.537 4.498 3.960 0.001 0.000 0.327 88 G C -0.525 174.367 174.900 -0.012 0.000 1.189 88 G CA -0.649 44.420 45.100 -0.053 0.000 0.962 88 G HN 0.370 nan 8.290 nan 0.000 0.486 89 V N 0.741 120.645 119.914 -0.017 0.000 2.788 89 V HA 0.384 4.504 4.120 0.001 0.000 0.307 89 V C 1.666 177.755 176.094 -0.008 0.000 1.069 89 V CA 2.126 64.428 62.300 0.004 0.000 1.173 89 V CB 0.730 32.561 31.823 0.014 0.000 0.925 89 V HN 1.881 nan 8.190 nan 0.000 0.492 90 G N 3.466 112.258 108.800 -0.014 0.000 2.213 90 G HA2 -0.172 3.789 3.960 0.001 0.000 0.226 90 G HA3 -0.172 3.789 3.960 0.001 0.000 0.226 90 G C -0.061 174.728 174.900 -0.185 0.000 0.992 90 G CA 0.023 45.071 45.100 -0.086 0.000 0.632 90 G HN 0.668 nan 8.290 nan 0.000 0.511 91 D N 0.275 120.606 120.400 -0.114 0.000 2.339 91 D HA 0.519 5.159 4.640 0.001 0.000 0.245 91 D C 0.509 176.684 176.300 -0.208 0.000 1.115 91 D CA 0.076 53.984 54.000 -0.154 0.000 0.917 91 D CB 1.756 42.513 40.800 -0.072 0.000 1.192 91 D HN 0.233 nan 8.370 nan 0.000 0.428 92 V N 2.365 122.124 119.914 -0.259 0.000 2.459 92 V HA 0.296 4.417 4.120 0.001 0.000 0.295 92 V C -0.213 175.803 176.094 -0.130 0.000 1.029 92 V CA -0.863 61.327 62.300 -0.183 0.000 0.874 92 V CB 1.476 33.166 31.823 -0.221 0.000 0.985 92 V HN 0.277 nan 8.190 nan 0.000 0.438 93 L N 4.533 125.736 121.223 -0.033 0.000 2.322 93 L HA 0.556 4.897 4.340 0.001 0.000 0.279 93 L C -0.071 176.797 176.870 -0.005 0.000 1.036 93 L CA -0.188 54.631 54.840 -0.035 0.000 0.807 93 L CB 1.454 43.517 42.059 0.007 0.000 1.226 93 L HN 0.659 nan 8.230 nan 0.000 0.433 94 M N 3.688 123.270 119.600 -0.031 0.000 2.080 94 M HA 0.445 4.926 4.480 0.001 0.000 0.350 94 M C -1.357 174.939 176.300 -0.007 0.000 1.173 94 M CA -0.540 54.752 55.300 -0.013 0.000 1.052 94 M CB 0.736 33.314 32.600 -0.036 0.000 1.577 94 M HN 0.263 nan 8.290 nan 0.000 0.455 95 V N 4.800 124.732 119.914 0.030 0.000 2.328 95 V HA 0.363 4.484 4.120 0.001 0.000 0.278 95 V C -0.104 175.980 176.094 -0.016 0.000 1.021 95 V CA -0.551 61.758 62.300 0.015 0.000 0.838 95 V CB 1.293 33.156 31.823 0.068 0.000 0.999 95 V HN 0.818 nan 8.190 nan 0.000 0.447 96 T N 4.659 119.145 114.554 -0.113 0.000 2.767 96 T HA 0.546 4.896 4.350 0.001 0.000 0.284 96 T C -0.170 174.361 174.700 -0.281 0.000 0.973 96 T CA -0.369 61.550 62.100 -0.303 0.000 0.996 96 T CB 1.496 69.990 68.868 -0.625 0.000 0.927 96 T HN 0.349 nan 8.240 nan 0.000 0.456 97 V N 4.080 123.873 119.914 -0.203 0.000 2.340 97 V HA 0.248 4.369 4.120 0.001 0.000 0.277 97 V C 0.057 176.191 176.094 0.066 0.000 1.017 97 V CA -1.361 60.963 62.300 0.041 0.000 0.820 97 V CB 0.472 32.378 31.823 0.138 0.000 1.028 97 V HN 0.860 nan 8.190 nan 0.000 0.436 98 W N 2.991 124.357 121.300 0.110 0.000 2.364 98 W HA -0.004 4.657 4.660 0.001 0.000 0.343 98 W C 1.137 177.728 176.519 0.119 0.000 1.237 98 W CA 0.587 57.986 57.345 0.091 0.000 1.319 98 W CB 0.189 29.686 29.460 0.061 0.000 1.179 98 W HN 0.759 nan 8.180 nan 0.000 0.578 99 D N 0.201 120.726 120.400 0.208 0.000 3.077 99 D HA -0.229 4.411 4.640 0.001 0.000 0.217 99 D C -0.351 175.753 176.300 -0.327 0.000 1.162 99 D CA 1.552 55.536 54.000 -0.028 0.000 0.943 99 D CB -1.392 39.386 40.800 -0.036 0.000 1.122 99 D HN 0.550 nan 8.370 nan 0.000 0.413 100 H N -2.163 116.950 119.070 0.072 0.000 2.600 100 H HA 0.208 4.764 4.556 0.001 0.000 0.224 100 H C -1.920 173.424 175.328 0.027 0.000 1.413 100 H CA -1.034 55.052 56.048 0.063 0.000 1.401 100 H CB 1.139 30.960 29.762 0.099 0.000 1.772 100 H HN -0.064 nan 8.280 nan 0.000 0.528 101 P HA -0.209 nan 4.420 nan 0.000 0.219 101 P C 1.583 178.906 177.300 0.038 0.000 1.146 101 P CA 1.095 64.207 63.100 0.021 0.000 0.808 101 P CB 0.485 32.187 31.700 0.004 0.000 0.779 102 E N 0.254 120.499 120.200 0.074 0.000 2.268 102 E HA -0.119 4.231 4.350 0.001 0.000 0.195 102 E C 1.710 178.333 176.600 0.040 0.000 0.995 102 E CA 1.073 57.511 56.400 0.062 0.000 0.836 102 E CB -0.997 28.764 29.700 0.101 0.000 0.763 102 E HN 0.310 nan 8.360 nan 0.000 0.491 103 L N 0.433 121.697 121.223 0.069 0.000 2.286 103 L HA 0.057 4.398 4.340 0.001 0.000 0.203 103 L C 2.486 179.360 176.870 0.006 0.000 1.068 103 L CA 1.040 55.889 54.840 0.015 0.000 0.811 103 L CB -0.490 41.633 42.059 0.107 0.000 0.989 103 L HN 0.013 nan 8.230 nan 0.000 0.467 104 T N -0.455 114.115 114.554 0.028 0.000 2.746 104 T HA -0.117 4.234 4.350 0.001 0.000 0.267 104 T C 0.987 175.670 174.700 -0.029 0.000 1.039 104 T CA 1.889 63.977 62.100 -0.019 0.000 1.142 104 T CB -0.275 68.543 68.868 -0.083 0.000 0.866 104 T HN 0.414 nan 8.240 nan 0.000 0.444 105 T N -0.606 113.935 114.554 -0.022 0.000 3.542 105 T HA 0.313 4.664 4.350 0.001 0.000 0.276 105 T C -2.192 172.500 174.700 -0.012 0.000 1.412 105 T CA -1.237 60.853 62.100 -0.017 0.000 1.664 105 T CB 1.520 70.378 68.868 -0.016 0.000 0.863 105 T HN 0.080 nan 8.240 nan 0.000 0.661 106 P HA 0.068 nan 4.420 nan 0.000 0.217 106 P C 1.052 178.342 177.300 -0.018 0.000 1.151 106 P CA 0.674 63.756 63.100 -0.030 0.000 0.828 106 P CB 0.083 31.746 31.700 -0.061 0.000 0.788 107 A N -0.670 122.144 122.820 -0.010 0.000 2.507 107 A HA 0.588 4.908 4.320 0.001 0.000 0.270 107 A C 0.952 178.549 177.584 0.021 0.000 1.318 107 A CA 0.239 52.277 52.037 0.002 0.000 0.924 107 A CB -0.734 18.268 19.000 0.003 0.000 1.061 107 A HN 0.389 nan 8.150 nan 0.000 0.516 108 G N -0.710 108.101 108.800 0.019 0.000 2.627 108 G HA2 -0.170 3.791 3.960 0.001 0.000 0.214 108 G HA3 -0.170 3.791 3.960 0.001 0.000 0.214 108 G C 0.011 174.937 174.900 0.042 0.000 1.331 108 G CA 0.186 45.306 45.100 0.033 0.000 0.891 108 G HN 0.294 nan 8.290 nan 0.000 0.539 109 Q N -1.474 118.363 119.800 0.062 0.000 2.350 109 Q HA 0.306 4.646 4.340 0.001 0.000 0.225 109 Q C 1.912 177.950 176.000 0.064 0.000 0.878 109 Q CA 1.008 56.837 55.803 0.045 0.000 0.935 109 Q CB 0.266 29.024 28.738 0.033 0.000 1.099 109 Q HN 0.623 nan 8.270 nan 0.000 0.527 110 Y N 0.980 121.278 120.300 -0.004 0.000 2.220 110 Y HA 0.052 4.603 4.550 0.001 0.000 0.291 110 Y C 0.301 176.202 175.900 0.001 0.000 1.129 110 Y CA 0.643 58.742 58.100 -0.001 0.000 1.161 110 Y CB 0.470 38.929 38.460 -0.000 0.000 0.997 110 Y HN -0.152 nan 8.280 nan 0.000 0.522 111 R N 1.554 122.193 120.500 0.231 0.000 2.543 111 R HA 0.116 4.457 4.340 0.001 0.000 0.277 111 R C 0.564 176.878 176.300 0.023 0.000 1.074 111 R CA 0.322 56.520 56.100 0.163 0.000 1.076 111 R CB 0.633 31.026 30.300 0.154 0.000 0.993 111 R HN 0.334 nan 8.270 nan 0.000 0.459 112 S N 1.563 117.266 115.700 0.006 0.000 2.566 112 S HA -0.008 4.462 4.470 0.001 0.000 0.280 112 S C 1.402 176.005 174.600 0.005 0.000 1.343 112 S CA -0.055 58.135 58.200 -0.017 0.000 1.036 112 S CB 1.370 64.566 63.200 -0.006 0.000 0.866 112 S HN 0.700 nan 8.310 nan 0.000 0.526 113 A N 2.712 125.526 122.820 -0.010 0.000 1.908 113 A HA -0.085 4.235 4.320 0.001 0.000 0.218 113 A C 2.561 180.155 177.584 0.017 0.000 1.181 113 A CA 2.185 54.220 52.037 -0.004 0.000 0.627 113 A CB -1.652 17.334 19.000 -0.023 0.000 0.818 113 A HN 1.570 nan 8.150 nan 0.000 0.445 114 S N -0.670 115.035 115.700 0.008 0.000 2.481 114 S HA -0.096 4.374 4.470 0.001 0.000 0.231 114 S C 0.952 175.604 174.600 0.087 0.000 0.996 114 S CA 1.322 59.528 58.200 0.010 0.000 0.942 114 S CB -0.334 62.847 63.200 -0.032 0.000 0.768 114 S HN 0.453 nan 8.310 nan 0.000 0.520 115 D N 1.369 121.823 120.400 0.090 0.000 2.340 115 D HA 0.119 4.760 4.640 0.001 0.000 0.220 115 D C 1.196 177.574 176.300 0.131 0.000 1.039 115 D CA 1.198 55.278 54.000 0.133 0.000 0.866 115 D CB 0.511 41.372 40.800 0.102 0.000 0.913 115 D HN 0.716 nan 8.370 nan 0.000 0.523 116 T N -3.205 111.413 114.554 0.107 0.000 3.399 116 T HA 0.439 4.790 4.350 0.001 0.000 0.305 116 T C 0.828 175.579 174.700 0.085 0.000 0.983 116 T CA -0.471 61.675 62.100 0.078 0.000 0.967 116 T CB 0.458 69.352 68.868 0.043 0.000 1.186 116 T HN -0.038 nan 8.240 nan 0.000 0.504 117 G N 1.228 110.115 108.800 0.144 0.000 2.510 117 G HA2 0.500 4.460 3.960 0.001 0.000 0.280 117 G HA3 0.500 4.460 3.960 0.001 0.000 0.280 117 G C -0.565 174.464 174.900 0.214 0.000 1.386 117 G CA -0.937 44.250 45.100 0.145 0.000 1.047 117 G HN 0.454 nan 8.290 nan 0.000 0.527 118 N N 0.020 118.849 118.700 0.215 0.000 2.479 118 N HA 0.161 4.901 4.740 0.001 0.000 0.261 118 N C -1.278 174.430 175.510 0.329 0.000 0.979 118 N CA -0.392 52.806 53.050 0.247 0.000 0.930 118 N CB 1.738 40.337 38.487 0.186 0.000 1.172 118 N HN 0.315 nan 8.380 nan 0.000 0.499 119 W N 1.375 122.689 121.300 0.024 0.000 2.216 119 W HA 0.168 4.828 4.660 0.001 0.000 0.326 119 W C 0.456 176.991 176.519 0.026 0.000 1.319 119 W CA -0.588 56.767 57.345 0.017 0.000 1.213 119 W CB 0.300 29.768 29.460 0.014 0.000 1.171 119 W HN 0.091 nan 8.180 nan 0.000 0.557 120 V N 5.544 125.568 119.914 0.183 0.000 2.372 120 V HA 0.050 4.170 4.120 0.001 0.000 0.261 120 V C 0.389 176.563 176.094 0.133 0.000 1.055 120 V CA -0.722 61.651 62.300 0.121 0.000 0.930 120 V CB -0.940 30.915 31.823 0.054 0.000 1.031 120 V HN 0.487 nan 8.190 nan 0.000 0.479 121 N N 2.474 121.258 118.700 0.140 0.000 2.347 121 N HA 0.107 4.847 4.740 0.001 0.000 0.253 121 N C 1.539 177.100 175.510 0.085 0.000 1.274 121 N CA 0.270 53.397 53.050 0.128 0.000 0.941 121 N CB 0.478 39.031 38.487 0.110 0.000 1.200 121 N HN 0.690 nan 8.380 nan 0.000 0.514 122 S N -0.177 115.568 115.700 0.075 0.000 2.419 122 S HA -0.219 4.251 4.470 0.001 0.000 0.235 122 S C 1.126 175.751 174.600 0.042 0.000 1.019 122 S CA 1.517 59.749 58.200 0.054 0.000 0.982 122 S CB -0.394 62.835 63.200 0.049 0.000 0.789 122 S HN 0.796 nan 8.310 nan 0.000 0.490 123 D N 0.852 121.279 120.400 0.044 0.000 2.336 123 D HA 0.196 4.836 4.640 0.001 0.000 0.229 123 D C 1.364 177.687 176.300 0.038 0.000 1.061 123 D CA 0.556 54.578 54.000 0.037 0.000 0.875 123 D CB -0.869 39.954 40.800 0.037 0.000 0.904 123 D HN 0.596 nan 8.370 nan 0.000 0.525 124 G N 0.334 109.159 108.800 0.042 0.000 2.166 124 G HA2 -0.289 3.671 3.960 0.001 0.000 0.260 124 G HA3 -0.289 3.671 3.960 0.001 0.000 0.260 124 G C 0.482 175.408 174.900 0.042 0.000 0.986 124 G CA 0.942 46.063 45.100 0.035 0.000 0.683 124 G HN 0.796 nan 8.290 nan 0.000 0.527 125 T N -1.363 113.225 114.554 0.058 0.000 2.936 125 T HA 0.776 5.126 4.350 0.001 0.000 0.282 125 T C 0.520 175.276 174.700 0.094 0.000 1.003 125 T CA -0.374 61.766 62.100 0.067 0.000 1.005 125 T CB 2.380 71.292 68.868 0.074 0.000 1.097 125 T HN 1.257 nan 8.240 nan 0.000 0.532 126 I N -1.808 118.822 120.570 0.101 0.000 2.910 126 I HA 0.807 4.977 4.170 0.001 0.000 0.310 126 I C -0.851 175.372 176.117 0.178 0.000 1.043 126 I CA -1.597 59.789 61.300 0.143 0.000 1.053 126 I CB 1.557 39.638 38.000 0.133 0.000 1.242 126 I HN 0.614 nan 8.210 nan 0.000 0.452 127 F N 3.510 123.488 119.950 0.047 0.000 2.404 127 F HA 0.572 5.100 4.527 0.001 0.000 0.339 127 F C -1.377 174.451 175.800 0.047 0.000 1.105 127 F CA -0.446 57.565 58.000 0.018 0.000 1.087 127 F CB 0.941 39.916 39.000 -0.042 0.000 1.143 127 F HN 0.472 nan 8.300 nan 0.000 0.491 128 Y N 6.772 126.466 120.300 -1.010 0.000 2.477 128 Y HA 0.473 5.023 4.550 0.001 0.000 0.347 128 Y C -2.374 172.729 175.900 -1.328 0.000 0.981 128 Y CA -2.718 54.843 58.100 -0.898 0.000 1.033 128 Y CB 1.762 39.960 38.460 -0.437 0.000 1.245 128 Y HN 0.471 nan 8.280 nan 0.000 0.455 129 P HA -0.076 nan 4.420 nan 0.000 0.261 129 P C -0.788 176.001 177.300 -0.852 0.000 1.165 129 P CA 1.319 63.764 63.100 -1.093 0.000 0.759 129 P CB 0.124 31.054 31.700 -1.284 0.000 0.772 130 Y N 0.313 120.398 120.300 -0.359 0.000 2.884 130 Y HA -0.304 4.246 4.550 0.001 0.000 0.483 130 Y C 1.675 177.254 175.900 -0.534 0.000 1.209 130 Y CA 1.499 59.244 58.100 -0.590 0.000 2.681 130 Y CB -2.515 35.276 38.460 -1.115 0.000 0.894 130 Y HN 0.491 nan 8.280 nan 0.000 0.529 131 I N -1.353 119.065 120.570 -0.252 0.000 3.427 131 I HA 0.551 4.721 4.170 0.001 0.000 0.288 131 I C 1.652 177.713 176.117 -0.094 0.000 1.249 131 I CA 0.899 62.137 61.300 -0.104 0.000 1.421 131 I CB 0.004 37.974 38.000 -0.050 0.000 1.086 131 I HN 0.576 nan 8.210 nan 0.000 0.448 132 G N 2.564 111.213 108.800 -0.253 0.000 2.574 132 G HA2 -0.309 3.652 3.960 0.001 0.000 0.286 132 G HA3 -0.309 3.652 3.960 0.001 0.000 0.286 132 G C -0.262 174.608 174.900 -0.050 0.000 1.212 132 G CA 0.180 45.208 45.100 -0.120 0.000 0.979 132 G HN 0.520 nan 8.290 nan 0.000 0.557 133 K N 0.171 120.649 120.400 0.130 0.000 2.368 133 K HA 0.454 4.775 4.320 0.001 0.000 0.282 133 K C -0.291 176.341 176.600 0.053 0.000 1.035 133 K CA -0.117 56.244 56.287 0.123 0.000 0.973 133 K CB 1.489 34.072 32.500 0.137 0.000 0.957 133 K HN 0.427 nan 8.250 nan 0.000 0.474 134 V N 3.119 123.058 119.914 0.043 0.000 2.487 134 V HA 0.089 4.210 4.120 0.001 0.000 0.298 134 V C -0.275 175.836 176.094 0.028 0.000 1.028 134 V CA -1.001 61.309 62.300 0.017 0.000 0.860 134 V CB 1.475 33.289 31.823 -0.014 0.000 0.991 134 V HN 0.672 nan 8.190 nan 0.000 0.427 135 Q N 3.592 123.405 119.800 0.021 0.000 2.297 135 Q HA 0.386 4.726 4.340 0.001 0.000 0.267 135 Q C 0.196 176.202 176.000 0.011 0.000 1.006 135 Q CA 0.627 56.442 55.803 0.020 0.000 0.896 135 Q CB 1.499 30.247 28.738 0.016 0.000 1.186 135 Q HN 0.821 nan 8.270 nan 0.000 0.392 136 V N 1.083 121.005 119.914 0.013 0.000 3.332 136 V HA 0.594 4.714 4.120 0.001 0.000 0.263 136 V C 0.441 176.535 176.094 -0.001 0.000 1.562 136 V CA 0.297 62.601 62.300 0.007 0.000 1.040 136 V CB -0.264 31.567 31.823 0.014 0.000 0.857 136 V HN 0.737 nan 8.190 nan 0.000 0.428 137 A N 1.148 123.968 122.820 -0.000 0.000 2.524 137 A HA 0.532 4.852 4.320 0.001 0.000 0.250 137 A C 1.600 179.166 177.584 -0.031 0.000 1.078 137 A CA 1.004 53.032 52.037 -0.016 0.000 0.761 137 A CB -0.793 18.203 19.000 -0.008 0.000 1.012 137 A HN 2.204 nan 8.150 nan 0.000 0.500 138 G N 1.976 110.740 108.800 -0.060 0.000 2.175 138 G HA2 -0.196 3.764 3.960 0.001 0.000 0.244 138 G HA3 -0.196 3.764 3.960 0.001 0.000 0.244 138 G C 0.314 175.177 174.900 -0.061 0.000 0.982 138 G CA 0.566 45.625 45.100 -0.068 0.000 0.641 138 G HN 0.789 nan 8.290 nan 0.000 0.527 139 K N 0.721 121.094 120.400 -0.045 0.000 2.168 139 K HA 0.629 4.949 4.320 0.001 0.000 0.239 139 K C 0.497 177.086 176.600 -0.017 0.000 0.999 139 K CA 0.116 56.387 56.287 -0.026 0.000 0.900 139 K CB 1.197 33.691 32.500 -0.010 0.000 1.111 139 K HN 0.322 nan 8.250 nan 0.000 0.452 140 T N -2.682 111.875 114.554 0.004 0.000 2.929 140 T HA 0.165 4.516 4.350 0.001 0.000 0.284 140 T C 1.534 176.265 174.700 0.052 0.000 1.014 140 T CA -0.916 61.207 62.100 0.039 0.000 1.051 140 T CB 1.183 70.071 68.868 0.034 0.000 1.028 140 T HN 0.329 nan 8.240 nan 0.000 0.485 141 V N 0.615 120.581 119.914 0.086 0.000 2.370 141 V HA -0.197 3.923 4.120 0.001 0.000 0.252 141 V C 2.425 178.544 176.094 0.043 0.000 1.068 141 V CA 2.098 64.437 62.300 0.066 0.000 1.061 141 V CB -1.839 30.034 31.823 0.082 0.000 0.656 141 V HN 0.889 nan 8.190 nan 0.000 0.455 142 S N -0.485 115.243 115.700 0.045 0.000 2.357 142 S HA -0.188 4.283 4.470 0.001 0.000 0.221 142 S C 2.009 176.621 174.600 0.019 0.000 1.031 142 S CA 1.648 59.868 58.200 0.033 0.000 0.982 142 S CB -0.352 62.869 63.200 0.036 0.000 0.853 142 S HN 0.701 nan 8.310 nan 0.000 0.458 143 Q N 0.609 120.419 119.800 0.016 0.000 2.014 143 Q HA -0.141 4.199 4.340 0.001 0.000 0.207 143 Q C 2.293 178.292 176.000 -0.001 0.000 0.993 143 Q CA 1.864 57.671 55.803 0.006 0.000 0.850 143 Q CB -0.504 28.237 28.738 0.004 0.000 0.916 143 Q HN 0.336 nan 8.270 nan 0.000 0.417 144 V N 0.746 120.660 119.914 -0.001 0.000 2.324 144 V HA -0.336 3.784 4.120 0.001 0.000 0.250 144 V C 2.326 178.400 176.094 -0.032 0.000 1.060 144 V CA 2.275 64.565 62.300 -0.017 0.000 1.042 144 V CB -0.699 31.117 31.823 -0.013 0.000 0.650 144 V HN 0.369 nan 8.190 nan 0.000 0.450 145 R N -0.092 120.398 120.500 -0.015 0.000 2.083 145 R HA -0.237 4.103 4.340 0.001 0.000 0.237 145 R C 2.391 178.679 176.300 -0.021 0.000 1.137 145 R CA 2.161 58.251 56.100 -0.017 0.000 0.951 145 R CB -0.258 30.052 30.300 0.017 0.000 0.851 145 R HN 0.635 nan 8.270 nan 0.000 0.434 146 Q N 0.038 119.833 119.800 -0.009 0.000 2.079 146 Q HA -0.181 4.159 4.340 0.001 0.000 0.200 146 Q C 1.827 177.816 176.000 -0.017 0.000 0.974 146 Q CA 1.449 57.248 55.803 -0.007 0.000 0.840 146 Q CB -0.207 28.531 28.738 -0.001 0.000 0.898 146 Q HN 0.380 nan 8.270 nan 0.000 0.430 147 D N 1.112 121.498 120.400 -0.023 0.000 2.106 147 D HA -0.170 4.470 4.640 0.001 0.000 0.191 147 D C 1.699 177.969 176.300 -0.050 0.000 0.997 147 D CA 1.213 55.196 54.000 -0.028 0.000 0.834 147 D CB -0.131 40.653 40.800 -0.027 0.000 0.956 147 D HN 0.201 nan 8.370 nan 0.000 0.448 148 I N 0.058 120.573 120.570 -0.091 0.000 2.394 148 I HA -0.216 3.954 4.170 0.001 0.000 0.251 148 I C 2.299 178.351 176.117 -0.108 0.000 1.136 148 I CA 0.971 62.176 61.300 -0.158 0.000 1.425 148 I CB -0.255 37.559 38.000 -0.310 0.000 1.079 148 I HN 0.031 nan 8.210 nan 0.000 0.425 149 T N 0.166 114.683 114.554 -0.063 0.000 2.643 149 T HA -0.196 4.155 4.350 0.001 0.000 0.264 149 T C 2.143 176.842 174.700 -0.001 0.000 1.045 149 T CA 1.962 64.048 62.100 -0.023 0.000 1.155 149 T CB -0.423 68.444 68.868 -0.002 0.000 0.863 149 T HN 0.537 nan 8.240 nan 0.000 0.420 150 S N 2.257 117.957 115.700 -0.000 0.000 2.359 150 S HA -0.183 4.287 4.470 0.001 0.000 0.224 150 S C 2.103 176.721 174.600 0.030 0.000 1.035 150 S CA 1.067 59.274 58.200 0.013 0.000 1.018 150 S CB -0.483 62.722 63.200 0.008 0.000 0.876 150 S HN 0.453 nan 8.310 nan 0.000 0.448 151 R N 0.164 120.680 120.500 0.028 0.000 2.096 151 R HA 0.099 4.439 4.340 0.001 0.000 0.235 151 R C 2.052 178.429 176.300 0.128 0.000 1.127 151 R CA 1.136 57.275 56.100 0.064 0.000 0.968 151 R CB -0.583 29.738 30.300 0.034 0.000 0.861 151 R HN 0.333 nan 8.270 nan 0.000 0.440 152 L N 0.865 122.139 121.223 0.086 0.000 2.551 152 L HA -0.029 4.311 4.340 0.001 0.000 0.228 152 L C 1.444 178.416 176.870 0.170 0.000 1.153 152 L CA 1.677 56.596 54.840 0.131 0.000 0.851 152 L CB -0.453 41.626 42.059 0.034 0.000 0.959 152 L HN 0.071 nan 8.230 nan 0.000 0.451 153 T N -1.870 112.750 114.554 0.111 0.000 2.942 153 T HA -0.140 4.210 4.350 0.001 0.000 0.265 153 T C 1.810 176.524 174.700 0.023 0.000 1.062 153 T CA 1.479 63.613 62.100 0.057 0.000 1.139 153 T CB -0.122 68.763 68.868 0.028 0.000 0.883 153 T HN 0.519 nan 8.240 nan 0.000 0.468 154 T N 0.149 114.712 114.554 0.015 0.000 2.929 154 T HA -0.117 4.233 4.350 0.001 0.000 0.271 154 T C 1.391 175.839 174.700 -0.420 0.000 1.085 154 T CA 1.038 63.008 62.100 -0.216 0.000 1.125 154 T CB -0.418 68.261 68.868 -0.316 0.000 0.874 154 T HN 0.568 nan 8.240 nan 0.000 0.494 155 Y N 1.186 121.447 120.300 -0.064 0.000 2.535 155 Y HA 0.478 5.029 4.550 0.001 0.000 0.266 155 Y C 1.072 176.891 175.900 -0.134 0.000 1.088 155 Y CA -0.779 57.240 58.100 -0.136 0.000 1.285 155 Y CB 0.571 38.898 38.460 -0.220 0.000 1.166 155 Y HN 0.331 nan 8.280 nan 0.000 0.525 156 I N -2.159 118.436 120.570 0.041 0.000 2.802 156 I HA 0.419 4.589 4.170 0.001 0.000 0.298 156 I C -0.866 175.266 176.117 0.024 0.000 1.176 156 I CA -1.201 60.102 61.300 0.007 0.000 1.025 156 I CB 2.321 40.279 38.000 -0.071 0.000 1.243 156 I HN -0.136 nan 8.210 nan 0.000 0.424 157 E N 2.987 123.211 120.200 0.040 0.000 2.324 157 E HA 0.227 4.578 4.350 0.001 0.000 0.271 157 E C -0.210 176.424 176.600 0.057 0.000 1.028 157 E CA 0.083 56.506 56.400 0.038 0.000 0.890 157 E CB 0.599 30.319 29.700 0.033 0.000 1.004 157 E HN 0.757 nan 8.360 nan 0.000 0.431 158 S N 2.834 118.559 115.700 0.042 0.000 3.667 158 S HA -0.110 4.360 4.470 0.001 0.000 0.405 158 S C -2.453 172.189 174.600 0.070 0.000 0.913 158 S CA 0.018 58.246 58.200 0.046 0.000 1.288 158 S CB -1.362 61.864 63.200 0.043 0.000 0.905 158 S HN 0.601 nan 8.310 nan 0.000 0.550 159 P HA 0.220 nan 4.420 nan 0.000 0.266 159 P C -0.208 177.153 177.300 0.102 0.000 1.215 159 P CA 0.185 63.332 63.100 0.080 0.000 0.763 159 P CB 0.395 32.123 31.700 0.047 0.000 0.806 160 Q N 2.571 122.475 119.800 0.173 0.000 2.360 160 Q HA 0.428 4.768 4.340 0.001 0.000 0.254 160 Q C -0.544 175.677 176.000 0.369 0.000 0.975 160 Q CA -0.418 55.511 55.803 0.210 0.000 0.912 160 Q CB 1.440 30.294 28.738 0.194 0.000 1.212 160 Q HN 0.171 nan 8.270 nan 0.000 0.452 161 V N 2.283 122.365 119.914 0.281 0.000 2.686 161 V HA 0.377 4.497 4.120 0.001 0.000 0.306 161 V C -0.630 175.628 176.094 0.273 0.000 1.065 161 V CA -0.835 61.618 62.300 0.255 0.000 0.894 161 V CB 2.429 34.293 31.823 0.067 0.000 1.004 161 V HN 0.598 nan 8.190 nan 0.000 0.424 162 D N 2.323 122.915 120.400 0.319 0.000 2.414 162 D HA 0.832 5.472 4.640 0.001 0.000 0.241 162 D C -1.396 174.950 176.300 0.077 0.000 1.008 162 D CA -0.374 53.768 54.000 0.237 0.000 1.001 162 D CB 2.473 43.524 40.800 0.418 0.000 1.277 162 D HN 0.305 nan 8.370 nan 0.000 0.538 163 V N 1.008 120.958 119.914 0.060 0.000 2.789 163 V HA 0.520 4.640 4.120 0.001 0.000 0.300 163 V C -0.569 175.539 176.094 0.023 0.000 1.184 163 V CA -0.622 61.687 62.300 0.015 0.000 0.930 163 V CB 1.576 33.396 31.823 -0.005 0.000 1.041 163 V HN 0.785 nan 8.190 nan 0.000 0.430 164 S N 4.449 120.147 115.700 -0.003 0.000 2.811 164 S HA 0.775 5.246 4.470 0.001 0.000 0.311 164 S C -1.040 173.504 174.600 -0.093 0.000 1.152 164 S CA -0.925 57.265 58.200 -0.017 0.000 0.864 164 S CB 1.995 65.195 63.200 0.000 0.000 1.226 164 S HN 0.378 nan 8.310 nan 0.000 0.541 165 I N 1.905 122.356 120.570 -0.199 0.000 2.287 165 I HA 0.382 4.552 4.170 0.001 0.000 0.290 165 I C 1.345 177.209 176.117 -0.421 0.000 1.069 165 I CA -0.845 60.173 61.300 -0.470 0.000 1.237 165 I CB -0.043 37.238 38.000 -1.197 0.000 1.418 165 I HN 0.940 nan 8.210 nan 0.000 0.481 166 A N 5.327 127.990 122.820 -0.261 0.000 2.015 166 A HA 0.336 4.656 4.320 0.001 0.000 0.219 166 A C 1.100 178.563 177.584 -0.201 0.000 1.163 166 A CA 1.222 53.156 52.037 -0.170 0.000 0.646 166 A CB 0.093 19.038 19.000 -0.092 0.000 0.806 166 A HN 0.738 nan 8.150 nan 0.000 0.448 167 A N -1.173 121.455 122.820 -0.318 0.000 2.442 167 A HA 0.616 4.937 4.320 0.001 0.000 0.284 167 A C -1.131 176.247 177.584 -0.343 0.000 1.058 167 A CA -0.520 51.366 52.037 -0.252 0.000 0.738 167 A CB 0.354 19.222 19.000 -0.220 0.000 1.242 167 A HN 0.181 nan 8.150 nan 0.000 0.421 168 F N 2.559 122.436 119.950 -0.123 0.000 2.451 168 F HA 0.363 4.891 4.527 0.001 0.000 0.356 168 F C 1.505 177.261 175.800 -0.072 0.000 1.178 168 F CA 0.056 57.986 58.000 -0.116 0.000 1.210 168 F CB 0.812 39.702 39.000 -0.183 0.000 1.504 168 F HN 0.714 nan 8.300 nan 0.000 0.598 169 R N -0.046 120.478 120.500 0.041 0.000 2.287 169 R HA 0.003 4.344 4.340 0.001 0.000 0.197 169 R C 2.164 178.477 176.300 0.022 0.000 0.900 169 R CA 0.921 57.017 56.100 -0.006 0.000 1.052 169 R CB 0.186 30.416 30.300 -0.117 0.000 1.117 169 R HN 0.557 nan 8.270 nan 0.000 0.568 170 S N 0.906 116.637 115.700 0.053 0.000 2.368 170 S HA -0.099 4.371 4.470 0.001 0.000 0.224 170 S C 0.852 175.462 174.600 0.016 0.000 1.029 170 S CA 0.581 58.797 58.200 0.026 0.000 0.988 170 S CB -0.038 63.175 63.200 0.022 0.000 0.838 170 S HN 0.203 nan 8.310 nan 0.000 0.462 171 Q N 1.216 121.072 119.800 0.094 0.000 2.345 171 Q HA 0.727 5.067 4.340 0.001 0.000 0.268 171 Q C -0.802 175.265 176.000 0.112 0.000 1.054 171 Q CA -0.831 55.030 55.803 0.096 0.000 0.835 171 Q CB 2.109 30.932 28.738 0.142 0.000 1.339 171 Q HN 0.538 nan 8.270 nan 0.000 0.447 172 K N -1.246 119.203 120.400 0.081 0.000 2.658 172 K HA 0.709 5.029 4.320 0.001 0.000 0.293 172 K C -1.614 174.877 176.600 -0.180 0.000 1.026 172 K CA -0.829 55.415 56.287 -0.072 0.000 0.871 172 K CB 1.126 33.527 32.500 -0.165 0.000 1.524 172 K HN 0.338 nan 8.250 nan 0.000 0.400 173 V N 1.082 120.818 119.914 -0.296 0.000 2.760 173 V HA 0.362 4.482 4.120 0.001 0.000 0.309 173 V C -1.646 174.228 176.094 -0.366 0.000 1.077 173 V CA -0.888 61.254 62.300 -0.263 0.000 0.910 173 V CB 1.525 33.300 31.823 -0.080 0.000 1.008 173 V HN 0.675 nan 8.190 nan 0.000 0.424 174 Y N 2.766 123.113 120.300 0.077 0.000 2.425 174 Y HA 0.524 5.074 4.550 0.001 0.000 0.347 174 Y C 0.214 176.162 175.900 0.081 0.000 0.976 174 Y CA -0.767 57.378 58.100 0.075 0.000 1.190 174 Y CB 1.317 39.821 38.460 0.074 0.000 1.136 174 Y HN 0.345 nan 8.280 nan 0.000 0.517 175 V N 4.686 124.700 119.914 0.167 0.000 2.277 175 V HA 0.408 4.529 4.120 0.001 0.000 0.269 175 V C -0.146 176.033 176.094 0.142 0.000 1.036 175 V CA -0.522 61.854 62.300 0.128 0.000 0.821 175 V CB 0.401 32.262 31.823 0.062 0.000 1.052 175 V HN 0.868 nan 8.190 nan 0.000 0.462 176 T N 1.443 116.110 114.554 0.189 0.000 2.916 176 T HA 0.964 5.315 4.350 0.001 0.000 0.292 176 T C 0.334 175.131 174.700 0.162 0.000 1.064 176 T CA -0.099 62.127 62.100 0.210 0.000 1.011 176 T CB 2.151 71.196 68.868 0.295 0.000 1.152 176 T HN 1.273 nan 8.240 nan 0.000 0.510 177 G N 0.753 109.627 108.800 0.124 0.000 2.342 177 G HA2 -0.015 3.946 3.960 0.001 0.000 0.220 177 G HA3 -0.015 3.946 3.960 0.001 0.000 0.220 177 G C -1.316 173.544 174.900 -0.068 0.000 1.243 177 G CA -0.905 44.149 45.100 -0.076 0.000 1.083 177 G HN 0.663 nan 8.290 nan 0.000 0.500 178 E N 1.168 121.284 120.200 -0.140 0.000 1.999 178 E HA 0.376 4.726 4.350 0.001 0.000 0.296 178 E C 0.644 177.203 176.600 -0.069 0.000 1.187 178 E CA 0.427 56.778 56.400 -0.082 0.000 1.229 178 E CB 0.180 29.826 29.700 -0.089 0.000 1.131 178 E HN 1.299 nan 8.360 nan 0.000 0.478 179 V N -2.616 117.273 119.914 -0.041 0.000 2.914 179 V HA 0.713 4.833 4.120 0.001 0.000 0.314 179 V C 1.298 177.381 176.094 -0.017 0.000 1.084 179 V CA -0.507 61.776 62.300 -0.029 0.000 0.963 179 V CB 1.689 33.502 31.823 -0.016 0.000 1.025 179 V HN 0.265 nan 8.190 nan 0.000 0.432 180 A N 2.956 125.764 122.820 -0.020 0.000 1.873 180 A HA -0.201 4.119 4.320 0.001 0.000 0.219 180 A C 0.945 178.527 177.584 -0.004 0.000 1.269 180 A CA 2.492 54.520 52.037 -0.015 0.000 0.671 180 A CB -1.266 17.724 19.000 -0.017 0.000 0.842 180 A HN 1.033 nan 8.150 nan 0.000 0.460 181 N N -0.364 118.336 118.700 0.001 0.000 2.564 181 N HA 0.428 5.169 4.740 0.001 0.000 0.248 181 N C -1.272 174.251 175.510 0.020 0.000 0.986 181 N CA -0.265 52.791 53.050 0.010 0.000 0.921 181 N CB 1.698 40.188 38.487 0.006 0.000 1.136 181 N HN 0.221 nan 8.380 nan 0.000 0.509 182 S N 1.245 116.964 115.700 0.032 0.000 2.549 182 S HA 0.680 5.150 4.470 0.001 0.000 0.279 182 S C 0.694 175.329 174.600 0.059 0.000 1.321 182 S CA -0.423 57.808 58.200 0.053 0.000 1.054 182 S CB 1.154 64.394 63.200 0.067 0.000 0.899 182 S HN 0.741 nan 8.310 nan 0.000 0.497 183 G N 1.760 110.605 108.800 0.074 0.000 2.328 183 G HA2 0.299 4.260 3.960 0.001 0.000 0.295 183 G HA3 0.299 4.260 3.960 0.001 0.000 0.295 183 G C -1.830 173.117 174.900 0.078 0.000 1.413 183 G CA -1.097 44.050 45.100 0.079 0.000 0.817 183 G HN 0.537 nan 8.290 nan 0.000 0.546 184 K N 0.115 120.556 120.400 0.067 0.000 2.258 184 K HA 0.446 4.767 4.320 0.001 0.000 0.264 184 K C -0.291 176.286 176.600 -0.038 0.000 1.007 184 K CA 0.043 56.320 56.287 -0.017 0.000 0.941 184 K CB 0.698 33.180 32.500 -0.029 0.000 0.966 184 K HN 0.497 nan 8.250 nan 0.000 0.480 185 Q N 0.512 120.263 119.800 -0.081 0.000 2.285 185 Q HA 0.357 4.698 4.340 0.001 0.000 0.269 185 Q C -1.292 174.659 176.000 -0.083 0.000 1.030 185 Q CA -0.794 54.968 55.803 -0.069 0.000 0.788 185 Q CB 2.263 30.965 28.738 -0.061 0.000 1.266 185 Q HN 0.710 nan 8.270 nan 0.000 0.438 186 A N 3.446 126.221 122.820 -0.075 0.000 2.450 186 A HA 0.284 4.605 4.320 0.001 0.000 0.255 186 A C 0.173 177.694 177.584 -0.104 0.000 1.096 186 A CA -0.391 51.608 52.037 -0.063 0.000 0.778 186 A CB 0.161 19.141 19.000 -0.035 0.000 1.031 186 A HN 0.598 nan 8.150 nan 0.000 0.494 187 I N 2.848 123.414 120.570 -0.007 0.000 2.710 187 I HA 0.173 4.344 4.170 0.001 0.000 0.286 187 I C 1.277 177.331 176.117 -0.106 0.000 1.181 187 I CA 1.160 62.491 61.300 0.052 0.000 1.430 187 I CB -0.044 38.100 38.000 0.240 0.000 1.367 187 I HN 0.955 nan 8.210 nan 0.000 0.577 188 T N 2.419 116.805 114.554 -0.280 0.000 2.598 188 T HA 0.238 4.588 4.350 0.001 0.000 0.289 188 T C 0.847 175.355 174.700 -0.321 0.000 1.056 188 T CA -0.622 60.862 62.100 -1.027 0.000 1.088 188 T CB 0.906 68.763 68.868 -1.684 0.000 1.519 188 T HN 0.521 nan 8.240 nan 0.000 0.488 189 N N -0.119 118.346 118.700 -0.392 0.000 2.512 189 N HA 0.053 4.793 4.740 0.001 0.000 0.183 189 N C 0.075 175.620 175.510 0.057 0.000 1.073 189 N CA 0.213 53.331 53.050 0.112 0.000 0.911 189 N CB -0.433 38.136 38.487 0.137 0.000 0.964 189 N HN 0.541 nan 8.380 nan 0.000 0.447 190 I N 1.554 122.010 120.570 -0.190 0.000 2.385 190 I HA 0.326 4.496 4.170 0.001 0.000 0.294 190 I C -2.180 173.587 176.117 -0.585 0.000 0.988 190 I CA -2.577 58.535 61.300 -0.313 0.000 1.265 190 I CB 1.629 39.476 38.000 -0.256 0.000 1.388 190 I HN -0.140 nan 8.210 nan 0.000 0.480 191 P HA 0.137 nan 4.420 nan 0.000 0.269 191 P C -1.032 175.981 177.300 -0.477 0.000 1.209 191 P CA -0.294 62.171 63.100 -1.058 0.000 0.776 191 P CB 0.531 31.733 31.700 -0.829 0.000 0.876 192 L N 3.560 124.580 121.223 -0.339 0.000 2.324 192 L HA 0.392 4.732 4.340 0.001 0.000 0.274 192 L C 0.106 176.874 176.870 -0.169 0.000 1.012 192 L CA -0.091 54.623 54.840 -0.209 0.000 0.859 192 L CB 0.380 42.346 42.059 -0.155 0.000 1.224 192 L HN 0.409 nan 8.230 nan 0.000 0.429 193 T N 0.553 115.022 114.554 -0.141 0.000 2.902 193 T HA 0.363 4.713 4.350 0.001 0.000 0.280 193 T C 1.460 176.128 174.700 -0.052 0.000 0.992 193 T CA -0.420 61.625 62.100 -0.093 0.000 1.015 193 T CB 1.293 70.107 68.868 -0.089 0.000 1.044 193 T HN 0.196 nan 8.240 nan 0.000 0.520 194 V N 1.353 121.263 119.914 -0.008 0.000 2.278 194 V HA -0.243 3.878 4.120 0.001 0.000 0.251 194 V C 2.703 178.797 176.094 -0.001 0.000 1.062 194 V CA 2.698 65.008 62.300 0.018 0.000 1.038 194 V CB -1.042 30.823 31.823 0.069 0.000 0.646 194 V HN 0.941 nan 8.190 nan 0.000 0.447 195 M N 0.059 119.650 119.600 -0.015 0.000 2.065 195 M HA -0.195 4.286 4.480 0.001 0.000 0.259 195 M C 1.873 178.153 176.300 -0.033 0.000 1.069 195 M CA 2.012 57.300 55.300 -0.021 0.000 1.110 195 M CB -0.769 31.811 32.600 -0.034 0.000 1.328 195 M HN 0.387 nan 8.290 nan 0.000 0.405 196 D N -0.115 120.252 120.400 -0.054 0.000 2.106 196 D HA -0.202 4.438 4.640 0.001 0.000 0.191 196 D C 1.875 178.143 176.300 -0.053 0.000 0.997 196 D CA 1.999 55.959 54.000 -0.067 0.000 0.834 196 D CB -0.416 40.323 40.800 -0.101 0.000 0.956 196 D HN 0.517 nan 8.370 nan 0.000 0.448 197 A N 1.179 123.971 122.820 -0.046 0.000 1.933 197 A HA -0.158 4.162 4.320 0.001 0.000 0.218 197 A C 2.275 179.850 177.584 -0.015 0.000 1.175 197 A CA 0.912 52.930 52.037 -0.032 0.000 0.628 197 A CB -0.429 18.558 19.000 -0.022 0.000 0.814 197 A HN 0.147 nan 8.150 nan 0.000 0.444 198 I N 0.484 121.049 120.570 -0.007 0.000 2.163 198 I HA -0.218 3.952 4.170 0.001 0.000 0.240 198 I C 2.141 178.253 176.117 -0.007 0.000 1.081 198 I CA 1.311 62.612 61.300 0.002 0.000 1.353 198 I CB -1.689 36.321 38.000 0.017 0.000 1.054 198 I HN 0.435 nan 8.210 nan 0.000 0.407 199 N N 1.166 119.858 118.700 -0.014 0.000 2.069 199 N HA -0.166 4.574 4.740 0.001 0.000 0.191 199 N C 1.920 177.415 175.510 -0.024 0.000 1.031 199 N CA 1.626 54.664 53.050 -0.019 0.000 0.852 199 N CB -0.037 38.435 38.487 -0.026 0.000 1.018 199 N HN 0.321 nan 8.380 nan 0.000 0.423 200 A N 1.323 124.124 122.820 -0.031 0.000 1.948 200 A HA -0.099 4.221 4.320 0.001 0.000 0.220 200 A C 2.197 179.768 177.584 -0.022 0.000 1.177 200 A CA 1.917 53.934 52.037 -0.033 0.000 0.636 200 A CB -0.580 18.393 19.000 -0.044 0.000 0.815 200 A HN 0.384 nan 8.150 nan 0.000 0.449 201 A N -2.199 120.613 122.820 -0.015 0.000 2.238 201 A HA 0.411 4.731 4.320 0.001 0.000 0.208 201 A C 1.773 179.352 177.584 -0.009 0.000 1.177 201 A CA 1.205 53.238 52.037 -0.007 0.000 0.804 201 A CB -0.851 18.150 19.000 0.001 0.000 0.823 201 A HN 1.954 nan 8.150 nan 0.000 0.482 202 G N -2.617 106.175 108.800 -0.014 0.000 2.141 202 G HA2 0.287 4.247 3.960 0.001 0.000 0.231 202 G HA3 0.287 4.247 3.960 0.001 0.000 0.231 202 G C 1.285 176.173 174.900 -0.020 0.000 0.984 202 G CA 0.355 45.445 45.100 -0.016 0.000 0.660 202 G HN 2.406 nan 8.290 nan 0.000 0.525 203 G N -1.466 107.324 108.800 -0.017 0.000 2.710 203 G HA2 0.145 4.105 3.960 0.001 0.000 0.668 203 G HA3 0.145 4.105 3.960 0.001 0.000 0.668 203 G C -0.178 174.706 174.900 -0.028 0.000 1.320 203 G CA -0.322 44.766 45.100 -0.021 0.000 0.860 203 G HN 1.259 nan 8.290 nan 0.000 0.538 204 L N 0.801 122.000 121.223 -0.040 0.000 2.349 204 L HA 0.603 4.943 4.340 0.001 0.000 0.275 204 L C 1.477 178.301 176.870 -0.077 0.000 1.115 204 L CA -0.171 54.635 54.840 -0.056 0.000 0.820 204 L CB 1.017 43.035 42.059 -0.068 0.000 1.135 204 L HN 1.221 nan 8.230 nan 0.000 0.445 205 A N 2.594 125.372 122.820 -0.069 0.000 2.475 205 A HA 0.334 4.655 4.320 0.001 0.000 0.239 205 A C 1.345 178.869 177.584 -0.100 0.000 1.087 205 A CA 0.568 52.563 52.037 -0.070 0.000 0.779 205 A CB 0.130 19.096 19.000 -0.056 0.000 1.036 205 A HN 0.979 nan 8.150 nan 0.000 0.506 206 A N 0.850 123.614 122.820 -0.093 0.000 1.841 206 A HA -0.116 4.204 4.320 0.001 0.000 0.216 206 A C 1.133 178.638 177.584 -0.132 0.000 1.199 206 A CA 1.911 53.879 52.037 -0.115 0.000 0.621 206 A CB -0.772 18.176 19.000 -0.087 0.000 0.835 206 A HN 0.974 nan 8.150 nan 0.000 0.445 207 D N -0.080 120.262 120.400 -0.096 0.000 3.057 207 D HA 0.487 5.127 4.640 0.001 0.000 0.246 207 D C -0.180 176.073 176.300 -0.079 0.000 1.238 207 D CA 0.306 54.254 54.000 -0.087 0.000 0.949 207 D CB -0.398 40.366 40.800 -0.061 0.000 1.086 207 D HN 0.381 nan 8.370 nan 0.000 0.487 208 A N 0.623 123.381 122.820 -0.102 0.000 2.290 208 A HA 0.340 4.660 4.320 0.001 0.000 0.310 208 A C -0.037 177.542 177.584 -0.008 0.000 1.202 208 A CA -0.859 51.135 52.037 -0.071 0.000 0.837 208 A CB 0.825 19.779 19.000 -0.077 0.000 1.139 208 A HN 0.175 nan 8.150 nan 0.000 0.509 209 D N 3.753 124.170 120.400 0.028 0.000 2.545 209 D HA 0.022 4.662 4.640 0.001 0.000 0.227 209 D C 1.045 177.474 176.300 0.215 0.000 1.150 209 D CA -0.459 53.610 54.000 0.115 0.000 1.046 209 D CB -0.078 40.752 40.800 0.048 0.000 1.098 209 D HN 0.593 nan 8.370 nan 0.000 0.502 210 W N 2.980 124.252 121.300 -0.046 0.000 2.611 210 W HA 0.008 4.668 4.660 0.001 0.000 0.251 210 W C 0.640 177.166 176.519 0.011 0.000 1.265 210 W CA -0.127 57.205 57.345 -0.021 0.000 1.295 210 W CB -0.935 28.525 29.460 -0.000 0.000 1.129 210 W HN 0.243 nan 8.180 nan 0.000 0.630 211 R N 0.710 121.168 120.500 -0.069 0.000 2.310 211 R HA 0.064 4.404 4.340 0.001 0.000 0.202 211 R C 0.538 176.798 176.300 -0.067 0.000 0.933 211 R CA 0.453 56.427 56.100 -0.209 0.000 1.054 211 R CB -0.183 29.980 30.300 -0.228 0.000 0.985 211 R HN 0.079 nan 8.270 nan 0.000 0.489 212 N N 0.381 119.080 118.700 -0.001 0.000 2.451 212 N HA 0.091 4.831 4.740 0.001 0.000 0.271 212 N C -0.750 174.782 175.510 0.038 0.000 1.410 212 N CA -0.022 53.040 53.050 0.021 0.000 0.884 212 N CB 1.556 40.063 38.487 0.034 0.000 1.332 212 N HN -0.133 nan 8.380 nan 0.000 0.498 213 V N 1.339 121.271 119.914 0.030 0.000 2.763 213 V HA 0.051 4.172 4.120 0.001 0.000 0.306 213 V C 0.681 176.814 176.094 0.064 0.000 1.059 213 V CA 0.116 62.434 62.300 0.031 0.000 1.138 213 V CB 1.328 33.172 31.823 0.035 0.000 0.940 213 V HN -0.084 nan 8.190 nan 0.000 0.489 214 V N 5.883 125.863 119.914 0.110 0.000 2.350 214 V HA 0.355 4.475 4.120 0.001 0.000 0.285 214 V C -0.383 175.789 176.094 0.130 0.000 1.014 214 V CA -0.441 61.945 62.300 0.144 0.000 0.831 214 V CB 1.381 33.353 31.823 0.249 0.000 1.000 214 V HN 0.661 nan 8.190 nan 0.000 0.433 215 L N 5.715 126.976 121.223 0.065 0.000 2.262 215 L HA 0.624 4.965 4.340 0.001 0.000 0.288 215 L C 0.312 177.217 176.870 0.058 0.000 1.035 215 L CA 0.573 55.443 54.840 0.049 0.000 0.820 215 L CB 1.501 43.538 42.059 -0.037 0.000 1.204 215 L HN 0.652 nan 8.230 nan 0.000 0.424 216 T N 4.151 118.761 114.554 0.092 0.000 2.738 216 T HA 0.357 4.707 4.350 0.001 0.000 0.298 216 T C -0.932 173.850 174.700 0.137 0.000 0.962 216 T CA -0.022 62.130 62.100 0.086 0.000 0.972 216 T CB -0.077 68.831 68.868 0.067 0.000 0.928 216 T HN 0.638 nan 8.240 nan 0.000 0.474 217 H N 2.915 121.988 119.070 0.004 0.000 2.782 217 H HA 0.343 4.899 4.556 0.001 0.000 0.347 217 H C -0.007 175.305 175.328 -0.026 0.000 1.038 217 H CA -0.648 55.402 56.048 0.003 0.000 1.255 217 H CB 0.441 30.217 29.762 0.022 0.000 1.623 217 H HN 0.751 nan 8.280 nan 0.000 0.525 218 N N 3.800 122.179 118.700 -0.535 0.000 2.671 218 N HA -0.187 4.553 4.740 0.001 0.000 0.261 218 N C 0.313 175.699 175.510 -0.206 0.000 1.053 218 N CA 0.504 53.296 53.050 -0.431 0.000 0.732 218 N CB -0.734 37.400 38.487 -0.589 0.000 0.887 218 N HN 1.170 nan 8.380 nan 0.000 0.546 219 G N 0.751 109.478 108.800 -0.121 0.000 2.424 219 G HA2 -0.330 3.630 3.960 0.001 0.000 0.294 219 G HA3 -0.330 3.630 3.960 0.001 0.000 0.294 219 G C -0.144 174.723 174.900 -0.055 0.000 0.939 219 G CA 1.293 46.351 45.100 -0.069 0.000 1.143 219 G HN 0.639 nan 8.290 nan 0.000 0.507 220 K N 0.122 120.499 120.400 -0.039 0.000 2.553 220 K HA 0.285 4.606 4.320 0.001 0.000 0.250 220 K C -0.590 176.014 176.600 0.007 0.000 0.953 220 K CA -1.022 55.255 56.287 -0.017 0.000 0.800 220 K CB 1.279 33.767 32.500 -0.021 0.000 1.243 220 K HN 0.041 nan 8.250 nan 0.000 0.435 221 D N 1.961 122.366 120.400 0.008 0.000 2.515 221 D HA 0.039 4.679 4.640 0.001 0.000 0.232 221 D C -0.666 175.640 176.300 0.011 0.000 1.157 221 D CA 1.036 55.046 54.000 0.016 0.000 0.871 221 D CB 1.002 41.812 40.800 0.016 0.000 1.200 221 D HN 0.453 nan 8.370 nan 0.000 0.466 222 T N 1.533 116.092 114.554 0.007 0.000 3.483 222 T HA 0.162 4.513 4.350 0.001 0.000 0.329 222 T C -0.230 174.467 174.700 -0.005 0.000 1.014 222 T CA -0.836 61.253 62.100 -0.019 0.000 1.056 222 T CB 1.699 70.510 68.868 -0.096 0.000 1.090 222 T HN 0.174 nan 8.240 nan 0.000 0.460 223 K N 2.980 123.388 120.400 0.014 0.000 2.295 223 K HA 0.618 4.939 4.320 0.001 0.000 0.270 223 K C -0.913 175.706 176.600 0.032 0.000 1.011 223 K CA -0.228 56.075 56.287 0.027 0.000 0.953 223 K CB 0.353 32.869 32.500 0.026 0.000 0.956 223 K HN 0.570 nan 8.250 nan 0.000 0.477 224 I N 2.481 123.072 120.570 0.035 0.000 2.548 224 I HA 0.105 4.275 4.170 0.001 0.000 0.287 224 I C -1.004 175.118 176.117 0.008 0.000 1.103 224 I CA -0.644 60.684 61.300 0.048 0.000 1.049 224 I CB 2.174 40.218 38.000 0.074 0.000 1.232 224 I HN 0.551 nan 8.210 nan 0.000 0.429 225 S N 6.543 122.229 115.700 -0.023 0.000 2.409 225 S HA 0.397 4.867 4.470 0.001 0.000 0.308 225 S C 0.994 175.513 174.600 -0.135 0.000 1.080 225 S CA -0.551 57.592 58.200 -0.096 0.000 1.081 225 S CB 0.336 63.485 63.200 -0.085 0.000 1.009 225 S HN 0.600 nan 8.310 nan 0.000 0.502 226 L N 4.664 125.808 121.223 -0.132 0.000 2.376 226 L HA 0.006 4.347 4.340 0.001 0.000 0.219 226 L C 1.977 178.679 176.870 -0.281 0.000 1.133 226 L CA 0.661 55.466 54.840 -0.059 0.000 0.816 226 L CB -0.559 41.606 42.059 0.177 0.000 0.933 226 L HN 0.768 nan 8.230 nan 0.000 0.449 227 Y N 1.420 121.141 120.300 -0.965 0.000 2.089 227 Y HA -0.298 4.252 4.550 0.001 0.000 0.282 227 Y C 2.542 178.149 175.900 -0.488 0.000 1.139 227 Y CA 1.470 58.818 58.100 -1.253 0.000 1.123 227 Y CB -0.464 37.191 38.460 -1.343 0.000 0.980 227 Y HN 0.064 nan 8.280 nan 0.000 0.493 228 A N 0.838 123.309 122.820 -0.582 0.000 1.908 228 A HA -0.188 4.132 4.320 0.001 0.000 0.218 228 A C 2.471 179.847 177.584 -0.347 0.000 1.181 228 A CA 1.908 53.650 52.037 -0.491 0.000 0.627 228 A CB -1.294 17.576 19.000 -0.217 0.000 0.818 228 A HN 0.655 nan 8.150 nan 0.000 0.445 229 L N -1.330 119.751 121.223 -0.236 0.000 1.961 229 L HA -0.162 4.179 4.340 0.001 0.000 0.209 229 L C 2.853 179.648 176.870 -0.125 0.000 1.075 229 L CA 1.923 56.677 54.840 -0.144 0.000 0.749 229 L CB -0.258 41.754 42.059 -0.080 0.000 0.890 229 L HN 0.431 nan 8.230 nan 0.000 0.433 230 M N -1.269 118.284 119.600 -0.078 0.000 2.156 230 M HA -0.222 4.258 4.480 0.001 0.000 0.264 230 M C 2.188 178.477 176.300 -0.019 0.000 1.067 230 M CA 1.708 57.011 55.300 0.004 0.000 1.131 230 M CB -0.152 32.532 32.600 0.140 0.000 1.368 230 M HN 0.319 nan 8.290 nan 0.000 0.416 231 Q N -0.067 119.676 119.800 -0.095 0.000 2.297 231 Q HA -0.054 4.286 4.340 0.001 0.000 0.203 231 Q C 1.533 177.403 176.000 -0.218 0.000 0.931 231 Q CA 0.783 56.527 55.803 -0.099 0.000 0.885 231 Q CB 0.498 29.221 28.738 -0.025 0.000 0.991 231 Q HN 0.117 nan 8.270 nan 0.000 0.498 232 K N -1.141 119.040 120.400 -0.366 0.000 2.348 232 K HA 0.271 4.591 4.320 0.001 0.000 0.194 232 K C 0.988 177.475 176.600 -0.189 0.000 1.052 232 K CA 0.869 56.967 56.287 -0.316 0.000 1.004 232 K CB 0.947 33.169 32.500 -0.463 0.000 0.873 232 K HN 0.302 nan 8.250 nan 0.000 0.523 233 G N 2.191 110.891 108.800 -0.167 0.000 2.144 233 G HA2 -0.222 3.739 3.960 0.001 0.000 0.218 233 G HA3 -0.222 3.739 3.960 0.001 0.000 0.218 233 G C -0.474 174.361 174.900 -0.109 0.000 0.988 233 G CA 0.107 45.139 45.100 -0.113 0.000 0.659 233 G HN 0.287 nan 8.290 nan 0.000 0.522 234 D N 0.964 121.285 120.400 -0.133 0.000 2.402 234 D HA 0.369 5.009 4.640 0.001 0.000 0.235 234 D C 1.809 178.045 176.300 -0.106 0.000 1.226 234 D CA -0.429 53.503 54.000 -0.113 0.000 0.918 234 D CB -0.132 40.595 40.800 -0.122 0.000 1.043 234 D HN 0.263 nan 8.370 nan 0.000 0.506 235 L N 2.578 123.743 121.223 -0.097 0.000 2.610 235 L HA -0.024 4.317 4.340 0.001 0.000 0.232 235 L C 1.968 178.757 176.870 -0.135 0.000 1.149 235 L CA 0.241 55.019 54.840 -0.105 0.000 0.872 235 L CB -0.300 41.706 42.059 -0.088 0.000 0.992 235 L HN 0.314 nan 8.230 nan 0.000 0.447 236 T N -0.702 113.779 114.554 -0.121 0.000 2.881 236 T HA -0.148 4.202 4.350 0.001 0.000 0.270 236 T C 1.885 176.469 174.700 -0.194 0.000 1.068 236 T CA 1.062 63.081 62.100 -0.135 0.000 1.131 236 T CB -0.041 68.779 68.868 -0.079 0.000 0.871 236 T HN 0.323 nan 8.240 nan 0.000 0.479 237 Q N 0.841 120.557 119.800 -0.141 0.000 2.378 237 Q HA 0.148 4.488 4.340 0.001 0.000 0.205 237 Q C 0.913 176.836 176.000 -0.128 0.000 0.954 237 Q CA 0.300 56.056 55.803 -0.080 0.000 0.901 237 Q CB -0.356 28.355 28.738 -0.045 0.000 0.981 237 Q HN 0.369 nan 8.270 nan 0.000 0.483 238 N N 0.774 119.339 118.700 -0.224 0.000 2.530 238 N HA 0.106 4.847 4.740 0.001 0.000 0.277 238 N C -1.268 174.010 175.510 -0.388 0.000 1.168 238 N CA 0.100 53.044 53.050 -0.177 0.000 0.979 238 N CB 0.493 38.909 38.487 -0.117 0.000 1.141 238 N HN 0.006 nan 8.380 nan 0.000 0.459 239 H N 0.200 119.250 119.070 -0.034 0.000 2.961 239 H HA 0.407 4.963 4.556 0.001 0.000 0.371 239 H C -0.932 174.355 175.328 -0.069 0.000 1.190 239 H CA -0.807 55.221 56.048 -0.033 0.000 1.138 239 H CB 1.349 31.100 29.762 -0.017 0.000 1.816 239 H HN 0.347 nan 8.280 nan 0.000 0.551 240 L N 2.504 123.751 121.223 0.040 0.000 2.349 240 L HA 0.341 4.681 4.340 0.001 0.000 0.275 240 L C -1.139 175.590 176.870 -0.235 0.000 1.115 240 L CA 0.030 54.793 54.840 -0.128 0.000 0.820 240 L CB 0.166 42.121 42.059 -0.172 0.000 1.135 240 L HN 0.470 nan 8.230 nan 0.000 0.445 241 L N 5.264 126.313 121.223 -0.291 0.000 2.334 241 L HA 0.494 4.835 4.340 0.001 0.000 0.275 241 L C -1.060 175.578 176.870 -0.388 0.000 1.036 241 L CA -0.641 54.062 54.840 -0.228 0.000 0.807 241 L CB 1.193 43.201 42.059 -0.086 0.000 1.231 241 L HN 0.507 nan 8.230 nan 0.000 0.438 242 Y N -0.794 119.509 120.300 0.005 0.000 2.602 242 Y HA 0.321 4.872 4.550 0.001 0.000 0.342 242 Y C 0.245 176.184 175.900 0.065 0.000 1.029 242 Y CA -1.083 57.056 58.100 0.065 0.000 1.080 242 Y CB 1.166 39.662 38.460 0.059 0.000 1.284 242 Y HN 0.511 nan 8.280 nan 0.000 0.485 243 H N 0.268 119.478 119.070 0.234 0.000 2.964 243 H HA 0.321 4.877 4.556 0.001 0.000 0.328 243 H C 0.837 176.264 175.328 0.165 0.000 1.030 243 H CA 0.941 57.071 56.048 0.137 0.000 1.445 243 H CB 0.567 30.395 29.762 0.110 0.000 1.449 243 H HN 0.897 nan 8.280 nan 0.000 0.581 244 G N 3.283 112.149 108.800 0.109 0.000 2.284 244 G HA2 -0.264 3.697 3.960 0.001 0.000 0.216 244 G HA3 -0.264 3.697 3.960 0.001 0.000 0.216 244 G C -0.192 174.840 174.900 0.220 0.000 1.009 244 G CA 0.055 45.260 45.100 0.175 0.000 0.625 244 G HN 0.711 nan 8.290 nan 0.000 0.501 245 D N 0.910 121.414 120.400 0.172 0.000 2.571 245 D HA 0.358 4.999 4.640 0.001 0.000 0.231 245 D C 0.750 177.185 176.300 0.226 0.000 1.133 245 D CA 0.750 54.867 54.000 0.194 0.000 0.862 245 D CB 0.542 41.439 40.800 0.162 0.000 1.179 245 D HN 0.460 nan 8.370 nan 0.000 0.474 246 I N 2.211 122.910 120.570 0.214 0.000 2.406 246 I HA 0.200 4.370 4.170 0.001 0.000 0.290 246 I C -0.629 175.601 176.117 0.188 0.000 0.999 246 I CA -0.997 60.444 61.300 0.236 0.000 1.124 246 I CB 1.617 39.729 38.000 0.187 0.000 1.289 246 I HN 0.038 nan 8.210 nan 0.000 0.441 247 L N 7.849 129.188 121.223 0.193 0.000 2.324 247 L HA 0.480 4.820 4.340 0.001 0.000 0.274 247 L C -1.308 175.689 176.870 0.212 0.000 1.012 247 L CA -0.262 54.674 54.840 0.160 0.000 0.859 247 L CB 0.804 42.924 42.059 0.101 0.000 1.224 247 L HN 0.376 nan 8.230 nan 0.000 0.429 248 F N 5.929 125.915 119.950 0.061 0.000 2.427 248 F HA 0.644 5.171 4.527 0.001 0.000 0.346 248 F C -0.634 175.200 175.800 0.056 0.000 1.120 248 F CA -0.815 57.219 58.000 0.057 0.000 1.033 248 F CB 1.016 40.045 39.000 0.049 0.000 1.126 248 F HN 0.311 nan 8.300 nan 0.000 0.462 249 I N 8.852 128.974 120.570 -0.747 0.000 2.307 249 I HA 0.357 4.528 4.170 0.001 0.000 0.289 249 I C -2.279 173.242 176.117 -0.993 0.000 1.021 249 I CA -2.361 58.571 61.300 -0.613 0.000 1.224 249 I CB 0.897 38.738 38.000 -0.264 0.000 1.376 249 I HN 0.428 nan 8.210 nan 0.000 0.470 250 P HA 0.237 nan 4.420 nan 0.000 0.274 250 P C -0.513 176.702 177.300 -0.140 0.000 1.231 250 P CA -0.501 62.393 63.100 -0.343 0.000 0.790 250 P CB 0.746 32.434 31.700 -0.020 0.000 0.951 251 S N 1.122 116.803 115.700 -0.031 0.000 2.645 251 S HA 0.151 4.622 4.470 0.001 0.000 0.266 251 S C 1.085 175.684 174.600 -0.002 0.000 1.258 251 S CA -0.515 57.676 58.200 -0.015 0.000 0.990 251 S CB 0.124 63.332 63.200 0.013 0.000 0.967 251 S HN 0.500 nan 8.310 nan 0.000 0.556 252 N N 0.191 118.880 118.700 -0.018 0.000 2.571 252 N HA -0.083 4.658 4.740 0.001 0.000 0.189 252 N C 0.273 175.759 175.510 -0.040 0.000 1.154 252 N CA 0.622 53.654 53.050 -0.031 0.000 0.907 252 N CB -0.712 37.747 38.487 -0.045 0.000 0.977 252 N HN 0.567 nan 8.380 nan 0.000 0.449 253 D N 1.137 121.532 120.400 -0.009 0.000 2.190 253 D HA -0.174 4.466 4.640 0.001 0.000 0.200 253 D C 0.424 176.722 176.300 -0.004 0.000 0.992 253 D CA 1.453 55.456 54.000 0.005 0.000 0.854 253 D CB -0.233 40.594 40.800 0.045 0.000 0.936 253 D HN 0.653 nan 8.370 nan 0.000 0.462 254 D N -0.679 119.720 120.400 -0.002 0.000 2.388 254 D HA -0.000 4.640 4.640 0.001 0.000 0.221 254 D C 0.409 176.596 176.300 -0.188 0.000 1.133 254 D CA -0.108 53.882 54.000 -0.016 0.000 0.831 254 D CB -0.567 40.300 40.800 0.112 0.000 0.962 254 D HN 0.178 nan 8.370 nan 0.000 0.502 255 L N 0.665 121.767 121.223 -0.200 0.000 2.828 255 L HA 0.266 4.606 4.340 0.001 0.000 0.233 255 L C 0.117 176.774 176.870 -0.354 0.000 1.250 255 L CA -0.458 54.236 54.840 -0.244 0.000 1.125 255 L CB 0.104 42.083 42.059 -0.133 0.000 1.432 255 L HN -0.225 nan 8.230 nan 0.000 0.444 256 K N 1.489 121.519 120.400 -0.617 0.000 2.172 256 K HA 0.580 4.900 4.320 0.001 0.000 0.276 256 K C -0.531 175.621 176.600 -0.746 0.000 1.013 256 K CA -0.467 55.394 56.287 -0.710 0.000 0.913 256 K CB 2.883 34.874 32.500 -0.847 0.000 1.055 256 K HN -0.022 nan 8.250 nan 0.000 0.461 257 V N 4.430 123.925 119.914 -0.698 0.000 2.569 257 V HA 0.358 4.479 4.120 0.001 0.000 0.301 257 V C -1.072 174.721 176.094 -0.501 0.000 1.044 257 V CA -0.917 61.079 62.300 -0.507 0.000 0.874 257 V CB 1.077 32.769 31.823 -0.218 0.000 1.002 257 V HN 0.493 nan 8.190 nan 0.000 0.424 258 F N 3.739 123.728 119.950 0.065 0.000 2.404 258 F HA 0.595 5.122 4.527 0.001 0.000 0.354 258 F C 0.195 176.052 175.800 0.096 0.000 1.122 258 F CA -0.946 57.104 58.000 0.083 0.000 1.080 258 F CB 1.586 40.650 39.000 0.106 0.000 1.131 258 F HN 0.164 nan 8.300 nan 0.000 0.471 259 V N 5.654 125.705 119.914 0.228 0.000 2.311 259 V HA 0.427 4.548 4.120 0.001 0.000 0.275 259 V C 0.035 176.231 176.094 0.169 0.000 1.022 259 V CA -0.458 61.944 62.300 0.170 0.000 0.830 259 V CB 0.746 32.626 31.823 0.095 0.000 1.012 259 V HN 0.773 nan 8.190 nan 0.000 0.452 260 M N 3.072 122.797 119.600 0.208 0.000 2.716 260 M HA 0.886 5.367 4.480 0.001 0.000 0.307 260 M C 0.659 177.008 176.300 0.081 0.000 1.223 260 M CA -0.084 55.341 55.300 0.208 0.000 0.871 260 M CB 2.394 35.179 32.600 0.308 0.000 1.739 260 M HN 0.816 nan 8.290 nan 0.000 0.475 261 G N 1.063 109.864 108.800 0.001 0.000 2.378 261 G HA2 -0.141 3.819 3.960 0.001 0.000 0.198 261 G HA3 -0.141 3.819 3.960 0.001 0.000 0.198 261 G C -1.080 173.713 174.900 -0.177 0.000 1.223 261 G CA -0.717 44.187 45.100 -0.328 0.000 1.088 261 G HN 0.695 nan 8.290 nan 0.000 0.530 262 E N 0.654 120.719 120.200 -0.225 0.000 1.842 262 E HA 0.458 4.808 4.350 0.001 0.000 0.278 262 E C 0.441 176.993 176.600 -0.080 0.000 1.171 262 E CA 0.403 56.739 56.400 -0.107 0.000 1.127 262 E CB -0.085 29.562 29.700 -0.089 0.000 1.100 262 E HN 1.428 nan 8.360 nan 0.000 0.456 263 V N 0.020 119.903 119.914 -0.051 0.000 3.007 263 V HA 0.657 4.777 4.120 0.001 0.000 0.311 263 V C 1.493 177.580 176.094 -0.012 0.000 1.120 263 V CA -0.452 61.830 62.300 -0.030 0.000 0.980 263 V CB 1.404 33.214 31.823 -0.022 0.000 1.033 263 V HN 0.327 nan 8.190 nan 0.000 0.429 264 G N 0.974 109.769 108.800 -0.008 0.000 2.596 264 G HA2 -0.247 3.714 3.960 0.001 0.000 0.223 264 G HA3 -0.247 3.714 3.960 0.001 0.000 0.223 264 G C 0.604 175.507 174.900 0.004 0.000 1.120 264 G CA 1.773 46.872 45.100 -0.002 0.000 0.752 264 G HN 1.065 nan 8.290 nan 0.000 0.596 265 K N -0.443 119.962 120.400 0.009 0.000 2.610 265 K HA 0.218 4.538 4.320 0.001 0.000 0.274 265 K C -0.868 175.749 176.600 0.028 0.000 1.049 265 K CA -0.409 55.888 56.287 0.018 0.000 0.945 265 K CB 0.847 33.357 32.500 0.017 0.000 1.313 265 K HN 0.161 nan 8.250 nan 0.000 0.463 266 Q N 2.021 121.844 119.800 0.038 0.000 2.289 266 Q HA 0.239 4.579 4.340 0.001 0.000 0.273 266 Q C -0.779 175.263 176.000 0.070 0.000 1.029 266 Q CA 0.360 56.199 55.803 0.060 0.000 0.896 266 Q CB 1.199 29.979 28.738 0.069 0.000 1.182 266 Q HN 0.543 nan 8.270 nan 0.000 0.385 267 S N 1.057 116.810 115.700 0.088 0.000 2.607 267 S HA 0.456 4.926 4.470 0.001 0.000 0.273 267 S C -0.810 173.869 174.600 0.132 0.000 1.148 267 S CA -0.904 57.349 58.200 0.088 0.000 0.833 267 S CB 2.083 65.314 63.200 0.053 0.000 1.130 267 S HN 0.461 nan 8.310 nan 0.000 0.470 268 T N 2.115 116.748 114.554 0.132 0.000 2.875 268 T HA 0.672 5.023 4.350 0.001 0.000 0.284 268 T C -0.573 174.123 174.700 -0.006 0.000 0.995 268 T CA -0.429 61.747 62.100 0.127 0.000 1.060 268 T CB 0.229 69.227 68.868 0.218 0.000 0.967 268 T HN 0.340 nan 8.240 nan 0.000 0.476 269 L N 2.109 123.258 121.223 -0.123 0.000 2.309 269 L HA 0.642 4.983 4.340 0.001 0.000 0.261 269 L C -0.223 176.537 176.870 -0.184 0.000 1.021 269 L CA -1.137 53.630 54.840 -0.123 0.000 0.823 269 L CB 2.288 44.288 42.059 -0.098 0.000 1.366 269 L HN 0.401 nan 8.230 nan 0.000 0.423 270 K N 1.518 121.840 120.400 -0.130 0.000 2.318 270 K HA 0.614 4.934 4.320 0.001 0.000 0.249 270 K C -1.080 175.454 176.600 -0.110 0.000 0.942 270 K CA -0.744 55.461 56.287 -0.137 0.000 0.808 270 K CB 2.674 35.115 32.500 -0.099 0.000 1.189 270 K HN 0.474 nan 8.250 nan 0.000 0.428 271 M N 2.057 121.589 119.600 -0.113 0.000 2.255 271 M HA 0.086 4.567 4.480 0.001 0.000 0.336 271 M C 0.209 176.473 176.300 -0.060 0.000 1.135 271 M CA -0.319 54.932 55.300 -0.083 0.000 1.145 271 M CB 0.409 32.959 32.600 -0.084 0.000 1.473 271 M HN 0.669 nan 8.290 nan 0.000 0.462 272 D N 1.122 121.493 120.400 -0.050 0.000 2.507 272 D HA 0.231 4.872 4.640 0.001 0.000 0.280 272 D C 0.649 176.938 176.300 -0.019 0.000 1.219 272 D CA -0.450 53.519 54.000 -0.052 0.000 1.085 272 D CB 0.450 41.215 40.800 -0.059 0.000 1.134 272 D HN 0.442 nan 8.370 nan 0.000 0.583 273 R N -0.901 119.565 120.500 -0.057 0.000 2.152 273 R HA -0.051 4.290 4.340 0.001 0.000 0.232 273 R C 2.008 178.450 176.300 0.237 0.000 1.117 273 R CA 1.433 57.545 56.100 0.019 0.000 0.981 273 R CB -0.255 29.776 30.300 -0.449 0.000 0.870 273 R HN 0.591 nan 8.270 nan 0.000 0.451 274 S N -0.968 114.777 115.700 0.075 0.000 2.522 274 S HA 0.171 4.642 4.470 0.001 0.000 0.227 274 S C 1.144 175.721 174.600 -0.039 0.000 0.986 274 S CA 0.199 58.418 58.200 0.032 0.000 0.929 274 S CB 0.210 63.415 63.200 0.008 0.000 0.769 274 S HN 0.532 nan 8.310 nan 0.000 0.529 275 G N 0.919 109.703 108.800 -0.026 0.000 2.475 275 G HA2 -0.122 3.839 3.960 0.001 0.000 0.223 275 G HA3 -0.122 3.839 3.960 0.001 0.000 0.223 275 G C -0.614 174.249 174.900 -0.063 0.000 1.201 275 G CA -0.161 44.899 45.100 -0.067 0.000 0.962 275 G HN 0.933 nan 8.290 nan 0.000 0.586 276 M N 0.684 120.239 119.600 -0.074 0.000 2.373 276 M HA 0.558 5.039 4.480 0.001 0.000 0.290 276 M C -0.231 176.040 176.300 -0.049 0.000 1.143 276 M CA 0.080 55.347 55.300 -0.056 0.000 0.949 276 M CB 2.045 34.610 32.600 -0.057 0.000 1.756 276 M HN 1.443 nan 8.290 nan 0.000 0.494 277 T N 0.926 115.470 114.554 -0.018 0.000 2.945 277 T HA 0.411 4.761 4.350 0.001 0.000 0.286 277 T C 0.647 175.385 174.700 0.064 0.000 1.025 277 T CA -0.995 61.115 62.100 0.017 0.000 1.039 277 T CB 1.538 70.416 68.868 0.016 0.000 1.068 277 T HN 0.684 nan 8.240 nan 0.000 0.497 278 L N 1.749 123.060 121.223 0.146 0.000 2.021 278 L HA -0.071 4.269 4.340 0.001 0.000 0.215 278 L C 2.734 179.634 176.870 0.051 0.000 1.074 278 L CA 2.659 57.575 54.840 0.126 0.000 0.760 278 L CB -1.628 40.502 42.059 0.118 0.000 0.889 278 L HN 0.965 nan 8.230 nan 0.000 0.433 279 A N -0.851 121.992 122.820 0.038 0.000 1.873 279 A HA -0.329 3.992 4.320 0.001 0.000 0.218 279 A C 2.331 179.921 177.584 0.010 0.000 1.193 279 A CA 2.055 54.101 52.037 0.015 0.000 0.629 279 A CB -0.903 18.104 19.000 0.012 0.000 0.826 279 A HN 0.641 nan 8.150 nan 0.000 0.447 280 E N -0.243 119.963 120.200 0.010 0.000 2.085 280 E HA -0.159 4.191 4.350 0.001 0.000 0.194 280 E C 2.112 178.713 176.600 0.001 0.000 0.994 280 E CA 1.246 57.647 56.400 0.000 0.000 0.801 280 E CB -0.313 29.383 29.700 -0.007 0.000 0.743 280 E HN 0.545 nan 8.360 nan 0.000 0.453 281 A N 1.051 123.877 122.820 0.011 0.000 1.883 281 A HA -0.197 4.123 4.320 0.001 0.000 0.217 281 A C 2.223 179.816 177.584 0.014 0.000 1.186 281 A CA 1.599 53.645 52.037 0.014 0.000 0.624 281 A CB -0.789 18.232 19.000 0.035 0.000 0.822 281 A HN 0.331 nan 8.150 nan 0.000 0.444 282 L N -0.858 120.372 121.223 0.012 0.000 2.017 282 L HA -0.118 4.223 4.340 0.001 0.000 0.208 282 L C 2.875 179.745 176.870 -0.000 0.000 1.073 282 L CA 1.221 56.063 54.840 0.004 0.000 0.745 282 L CB -0.987 41.069 42.059 -0.004 0.000 0.894 282 L HN 0.489 nan 8.230 nan 0.000 0.432 283 G N -0.280 108.519 108.800 -0.001 0.000 2.432 283 G HA2 -0.251 3.709 3.960 0.001 0.000 0.219 283 G HA3 -0.251 3.709 3.960 0.001 0.000 0.219 283 G C 1.335 176.234 174.900 -0.003 0.000 1.135 283 G CA 0.730 45.828 45.100 -0.004 0.000 0.767 283 G HN 0.324 nan 8.290 nan 0.000 0.550 284 N N 0.981 119.679 118.700 -0.003 0.000 2.331 284 N HA 0.035 4.776 4.740 0.001 0.000 0.180 284 N C 1.879 177.390 175.510 0.002 0.000 1.019 284 N CA 0.898 53.946 53.050 -0.004 0.000 0.881 284 N CB -0.203 38.280 38.487 -0.008 0.000 0.972 284 N HN 0.285 nan 8.380 nan 0.000 0.435 285 A N 0.377 123.201 122.820 0.006 0.000 2.359 285 A HA 0.156 4.477 4.320 0.001 0.000 0.240 285 A C 0.105 177.692 177.584 0.006 0.000 1.306 285 A CA -0.121 51.922 52.037 0.011 0.000 0.898 285 A CB -0.591 18.419 19.000 0.017 0.000 0.956 285 A HN 0.285 nan 8.150 nan 0.000 0.497 286 E N -1.949 118.252 120.200 0.002 0.000 2.868 286 E HA -0.163 4.188 4.350 0.001 0.000 0.278 286 E C 0.601 177.200 176.600 -0.003 0.000 1.009 286 E CA 0.557 56.957 56.400 -0.000 0.000 0.856 286 E CB -1.988 27.713 29.700 0.001 0.000 1.428 286 E HN 1.916 nan 8.360 nan 0.000 0.423 287 G N -0.336 108.461 108.800 -0.005 0.000 2.755 287 G HA2 -0.269 3.691 3.960 0.001 0.000 0.686 287 G HA3 -0.269 3.691 3.960 0.001 0.000 0.686 287 G C -0.045 174.847 174.900 -0.013 0.000 1.427 287 G CA -0.401 44.694 45.100 -0.009 0.000 0.873 287 G HN 0.270 nan 8.290 nan 0.000 0.580 288 I N 0.896 121.455 120.570 -0.018 0.000 2.598 288 I HA 0.146 4.316 4.170 0.001 0.000 0.284 288 I C 1.511 177.615 176.117 -0.022 0.000 1.140 288 I CA 0.348 61.633 61.300 -0.027 0.000 1.420 288 I CB 1.019 38.999 38.000 -0.033 0.000 1.387 288 I HN 0.595 nan 8.210 nan 0.000 0.553 289 S N 5.908 121.593 115.700 -0.024 0.000 2.714 289 S HA -0.049 4.421 4.470 0.001 0.000 0.318 289 S C 1.261 175.851 174.600 -0.017 0.000 1.219 289 S CA -0.380 57.809 58.200 -0.018 0.000 1.175 289 S CB 0.218 63.407 63.200 -0.018 0.000 0.961 289 S HN 0.513 nan 8.310 nan 0.000 0.518 290 Q N 3.529 123.321 119.800 -0.013 0.000 2.291 290 Q HA -0.087 4.253 4.340 0.001 0.000 0.205 290 Q C 1.093 177.088 176.000 -0.009 0.000 0.970 290 Q CA 1.335 57.131 55.803 -0.011 0.000 0.876 290 Q CB 0.003 28.735 28.738 -0.009 0.000 0.935 290 Q HN 0.768 nan 8.270 nan 0.000 0.455 291 E N -1.161 119.034 120.200 -0.007 0.000 2.472 291 E HA 0.128 4.478 4.350 0.001 0.000 0.196 291 E C 1.044 177.642 176.600 -0.003 0.000 1.033 291 E CA 0.319 56.716 56.400 -0.004 0.000 0.886 291 E CB 0.425 30.123 29.700 -0.003 0.000 0.944 291 E HN 0.235 nan 8.360 nan 0.000 0.492 292 M N -0.802 118.795 119.600 -0.005 0.000 2.151 292 M HA 0.132 4.613 4.480 0.001 0.000 0.382 292 M C 0.022 176.320 176.300 -0.004 0.000 0.861 292 M CA -0.105 55.194 55.300 -0.002 0.000 1.088 292 M CB 1.140 33.739 32.600 -0.001 0.000 2.060 292 M HN -0.056 nan 8.290 nan 0.000 0.695 293 S N 0.425 116.119 115.700 -0.010 0.000 2.545 293 S HA 0.285 4.756 4.470 0.001 0.000 0.275 293 S C -0.379 174.218 174.600 -0.005 0.000 1.299 293 S CA -0.534 57.657 58.200 -0.015 0.000 1.048 293 S CB 1.166 64.350 63.200 -0.028 0.000 0.938 293 S HN 0.138 nan 8.310 nan 0.000 0.496 294 D N 2.211 122.615 120.400 0.006 0.000 2.402 294 D HA 0.446 5.086 4.640 0.001 0.000 0.235 294 D C 1.099 177.401 176.300 0.003 0.000 1.226 294 D CA -0.150 53.860 54.000 0.017 0.000 0.918 294 D CB 0.510 41.337 40.800 0.045 0.000 1.043 294 D HN 0.677 nan 8.370 nan 0.000 0.506 295 A N 2.679 125.491 122.820 -0.014 0.000 2.178 295 A HA -0.130 4.191 4.320 0.001 0.000 0.218 295 A C 1.915 179.467 177.584 -0.052 0.000 1.157 295 A CA 1.548 53.565 52.037 -0.034 0.000 0.689 295 A CB -0.583 18.399 19.000 -0.030 0.000 0.787 295 A HN 0.576 nan 8.150 nan 0.000 0.465 296 T N -3.464 111.070 114.554 -0.033 0.000 3.194 296 T HA 0.325 4.675 4.350 0.001 0.000 0.251 296 T C 0.744 175.393 174.700 -0.086 0.000 1.132 296 T CA 0.571 62.643 62.100 -0.047 0.000 1.028 296 T CB -0.093 68.772 68.868 -0.006 0.000 0.976 296 T HN 0.505 nan 8.240 nan 0.000 0.535 297 G N 1.269 110.016 108.800 -0.089 0.000 4.138 297 G HA2 0.595 4.555 3.960 0.001 0.000 0.335 297 G HA3 0.595 4.555 3.960 0.001 0.000 0.335 297 G C -0.636 174.110 174.900 -0.257 0.000 1.517 297 G CA -0.658 44.380 45.100 -0.104 0.000 0.960 297 G HN 0.548 nan 8.290 nan 0.000 0.493 298 I N 1.493 121.694 120.570 -0.615 0.000 2.382 298 I HA 0.496 4.667 4.170 0.001 0.000 0.286 298 I C -0.980 174.789 176.117 -0.581 0.000 1.002 298 I CA -0.741 60.329 61.300 -0.384 0.000 1.135 298 I CB 1.536 39.398 38.000 -0.230 0.000 1.288 298 I HN 0.152 nan 8.210 nan 0.000 0.448 299 F N 5.294 125.301 119.950 0.095 0.000 2.551 299 F HA 0.574 5.102 4.527 0.001 0.000 0.316 299 F C -0.192 175.689 175.800 0.136 0.000 1.089 299 F CA -1.058 57.015 58.000 0.122 0.000 0.915 299 F CB 1.950 41.055 39.000 0.175 0.000 1.186 299 F HN -0.061 nan 8.300 nan 0.000 0.456 300 V N 3.603 123.706 119.914 0.315 0.000 2.384 300 V HA 0.411 4.531 4.120 0.001 0.000 0.287 300 V C -0.616 175.710 176.094 0.386 0.000 1.020 300 V CA -0.821 61.664 62.300 0.309 0.000 0.850 300 V CB 1.630 33.585 31.823 0.221 0.000 0.987 300 V HN 0.529 nan 8.190 nan 0.000 0.436 301 V N 6.028 126.129 119.914 0.312 0.000 2.318 301 V HA 0.478 4.598 4.120 0.001 0.000 0.271 301 V C 0.238 176.487 176.094 0.259 0.000 1.030 301 V CA -0.542 61.909 62.300 0.251 0.000 0.844 301 V CB 0.963 32.886 31.823 0.167 0.000 1.015 301 V HN 0.860 nan 8.190 nan 0.000 0.460 302 R N 4.522 125.189 120.500 0.278 0.000 2.320 302 R HA 0.349 4.690 4.340 0.001 0.000 0.319 302 R C 0.076 176.487 176.300 0.186 0.000 0.969 302 R CA -0.479 55.776 56.100 0.258 0.000 0.857 302 R CB 0.972 31.476 30.300 0.340 0.000 1.160 302 R HN 0.831 nan 8.270 nan 0.000 0.491 303 Q N 3.836 123.728 119.800 0.152 0.000 2.304 303 Q HA -0.036 4.304 4.340 0.001 0.000 0.301 303 Q C -1.183 174.872 176.000 0.092 0.000 1.063 303 Q CA 0.305 56.170 55.803 0.103 0.000 0.947 303 Q CB 0.698 29.487 28.738 0.084 0.000 1.201 303 Q HN 0.527 nan 8.270 nan 0.000 0.389 304 L N 3.848 125.112 121.223 0.068 0.000 2.322 304 L HA 0.570 4.911 4.340 0.001 0.000 0.269 304 L C -1.202 175.691 176.870 0.039 0.000 1.012 304 L CA -0.214 54.662 54.840 0.059 0.000 0.815 304 L CB 1.980 44.076 42.059 0.061 0.000 1.295 304 L HN 0.683 nan 8.230 nan 0.000 0.438 305 K N 1.856 122.277 120.400 0.035 0.000 2.553 305 K HA 0.594 4.914 4.320 0.001 0.000 0.250 305 K C -0.278 176.334 176.600 0.021 0.000 0.953 305 K CA -0.128 56.173 56.287 0.023 0.000 0.800 305 K CB 1.807 34.319 32.500 0.020 0.000 1.243 305 K HN 0.791 nan 8.250 nan 0.000 0.435 306 G N 2.129 110.938 108.800 0.016 0.000 2.131 306 G HA2 -0.204 3.756 3.960 0.001 0.000 0.201 306 G HA3 -0.204 3.756 3.960 0.001 0.000 0.201 306 G C -0.421 174.490 174.900 0.018 0.000 1.000 306 G CA -0.081 45.028 45.100 0.015 0.000 0.680 306 G HN 0.632 nan 8.290 nan 0.000 0.514 307 D N -0.968 119.444 120.400 0.019 0.000 2.341 307 D HA 0.615 5.256 4.640 0.001 0.000 0.245 307 D C 1.535 177.846 176.300 0.017 0.000 1.106 307 D CA -0.345 53.669 54.000 0.023 0.000 0.905 307 D CB 0.682 41.498 40.800 0.027 0.000 1.202 307 D HN 0.054 nan 8.370 nan 0.000 0.426 308 R N 0.132 120.643 120.500 0.019 0.000 2.189 308 R HA 0.096 4.437 4.340 0.001 0.000 0.203 308 R C 1.447 177.755 176.300 0.013 0.000 1.012 308 R CA 1.063 57.172 56.100 0.014 0.000 1.015 308 R CB 0.024 30.333 30.300 0.015 0.000 0.938 308 R HN 0.556 nan 8.270 nan 0.000 0.472 309 T N -3.364 111.200 114.554 0.015 0.000 3.186 309 T HA 0.312 4.662 4.350 0.001 0.000 0.257 309 T C 1.118 175.825 174.700 0.012 0.000 1.029 309 T CA 0.164 62.272 62.100 0.013 0.000 0.916 309 T CB 0.545 69.421 68.868 0.013 0.000 1.041 309 T HN 0.290 nan 8.240 nan 0.000 0.562 310 G N 1.788 110.594 108.800 0.011 0.000 2.148 310 G HA2 -0.235 3.725 3.960 0.001 0.000 0.254 310 G HA3 -0.235 3.725 3.960 0.001 0.000 0.254 310 G C -0.039 174.867 174.900 0.010 0.000 0.981 310 G CA -0.277 44.828 45.100 0.008 0.000 0.670 310 G HN 0.555 nan 8.290 nan 0.000 0.528 311 K N 0.574 120.984 120.400 0.017 0.000 2.276 311 K HA 0.494 4.814 4.320 0.001 0.000 0.283 311 K C 1.635 178.248 176.600 0.021 0.000 1.044 311 K CA -0.154 56.146 56.287 0.022 0.000 0.944 311 K CB 1.207 33.726 32.500 0.032 0.000 1.012 311 K HN 0.588 nan 8.250 nan 0.000 0.472 312 I N -1.651 118.929 120.570 0.016 0.000 3.708 312 I HA 0.305 4.475 4.170 0.001 0.000 0.302 312 I C 0.333 176.466 176.117 0.027 0.000 1.255 312 I CA -0.133 61.172 61.300 0.010 0.000 1.362 312 I CB 0.662 38.651 38.000 -0.017 0.000 1.100 312 I HN 0.296 nan 8.210 nan 0.000 0.434 313 A N 0.961 123.804 122.820 0.039 0.000 2.517 313 A HA 0.583 4.904 4.320 0.001 0.000 0.297 313 A C -1.717 175.905 177.584 0.063 0.000 1.050 313 A CA -0.620 51.452 52.037 0.058 0.000 0.694 313 A CB 1.138 20.170 19.000 0.052 0.000 1.277 313 A HN 0.138 nan 8.150 nan 0.000 0.400 314 D N 1.319 121.764 120.400 0.075 0.000 2.210 314 D HA 0.582 5.222 4.640 0.001 0.000 0.249 314 D C -0.321 175.952 176.300 -0.045 0.000 1.062 314 D CA 0.377 54.373 54.000 -0.007 0.000 0.891 314 D CB 1.464 42.202 40.800 -0.103 0.000 1.186 314 D HN 0.441 nan 8.370 nan 0.000 0.432 315 I N 1.772 122.263 120.570 -0.132 0.000 2.509 315 I HA 0.266 4.437 4.170 0.001 0.000 0.293 315 I C -1.001 175.025 176.117 -0.152 0.000 1.020 315 I CA -0.942 60.353 61.300 -0.008 0.000 1.088 315 I CB 1.445 39.505 38.000 0.099 0.000 1.267 315 I HN 0.191 nan 8.210 nan 0.000 0.430 316 Y N 4.227 124.641 120.300 0.191 0.000 2.345 316 Y HA 0.363 4.913 4.550 0.001 0.000 0.331 316 Y C 0.075 175.984 175.900 0.014 0.000 0.959 316 Y CA -0.652 57.501 58.100 0.089 0.000 1.204 316 Y CB 1.353 39.763 38.460 -0.083 0.000 1.135 316 Y HN 0.478 nan 8.280 nan 0.000 0.477 317 Q N 3.626 123.496 119.800 0.116 0.000 2.243 317 Q HA 0.533 4.873 4.340 0.001 0.000 0.252 317 Q C -1.816 174.063 176.000 -0.200 0.000 0.909 317 Q CA -0.939 54.770 55.803 -0.156 0.000 0.922 317 Q CB 1.434 30.149 28.738 -0.038 0.000 1.215 317 Q HN 0.754 nan 8.270 nan 0.000 0.427 318 L N 3.947 124.964 121.223 -0.344 0.000 2.346 318 L HA 0.446 4.786 4.340 0.001 0.000 0.274 318 L C -1.055 175.679 176.870 -0.226 0.000 1.007 318 L CA -0.322 54.381 54.840 -0.230 0.000 0.818 318 L CB 1.818 43.748 42.059 -0.215 0.000 1.284 318 L HN 0.678 nan 8.230 nan 0.000 0.424 319 N N 3.675 122.295 118.700 -0.133 0.000 3.091 319 N HA 0.348 5.089 4.740 0.001 0.000 0.255 319 N C -0.506 174.959 175.510 -0.075 0.000 1.204 319 N CA 0.016 53.007 53.050 -0.099 0.000 0.990 319 N CB 0.983 39.435 38.487 -0.059 0.000 1.260 319 N HN 0.693 nan 8.380 nan 0.000 0.502 320 A N 2.349 125.118 122.820 -0.085 0.000 2.929 320 A HA 0.098 4.419 4.320 0.001 0.000 0.279 320 A C 1.346 178.903 177.584 -0.045 0.000 1.418 320 A CA -0.295 51.705 52.037 -0.062 0.000 1.035 320 A CB -0.251 18.708 19.000 -0.068 0.000 1.047 320 A HN 0.674 nan 8.150 nan 0.000 0.609 321 Q N 0.004 119.781 119.800 -0.038 0.000 2.472 321 Q HA -0.072 4.269 4.340 0.001 0.000 0.208 321 Q C -0.386 175.602 176.000 -0.020 0.000 0.958 321 Q CA 0.559 56.346 55.803 -0.025 0.000 0.932 321 Q CB 0.219 28.946 28.738 -0.019 0.000 1.007 321 Q HN 0.562 nan 8.270 nan 0.000 0.508 322 D N -0.886 119.500 120.400 -0.022 0.000 2.461 322 D HA 0.230 4.870 4.640 0.001 0.000 0.240 322 D C -0.063 176.226 176.300 -0.020 0.000 1.094 322 D CA -0.197 53.792 54.000 -0.017 0.000 0.868 322 D CB 1.335 42.126 40.800 -0.014 0.000 1.062 322 D HN 0.175 nan 8.370 nan 0.000 0.530 323 A N 2.707 125.517 122.820 -0.017 0.000 2.272 323 A HA -0.123 4.197 4.320 0.001 0.000 0.213 323 A C 1.938 179.513 177.584 -0.015 0.000 1.183 323 A CA 1.507 53.533 52.037 -0.018 0.000 0.719 323 A CB -0.341 18.650 19.000 -0.015 0.000 0.771 323 A HN 0.540 nan 8.150 nan 0.000 0.484 324 S N -0.149 115.543 115.700 -0.013 0.000 2.377 324 S HA 0.107 4.578 4.470 0.001 0.000 0.223 324 S C 2.039 176.632 174.600 -0.011 0.000 1.030 324 S CA 0.840 59.034 58.200 -0.010 0.000 0.970 324 S CB -0.676 62.520 63.200 -0.007 0.000 0.830 324 S HN 0.879 nan 8.310 nan 0.000 0.473 325 A N 1.290 124.100 122.820 -0.017 0.000 2.131 325 A HA 0.064 4.385 4.320 0.001 0.000 0.220 325 A C 2.042 179.610 177.584 -0.026 0.000 1.158 325 A CA 1.546 53.570 52.037 -0.022 0.000 0.665 325 A CB -0.830 18.151 19.000 -0.031 0.000 0.795 325 A HN 0.497 nan 8.150 nan 0.000 0.460 326 M N -0.727 118.858 119.600 -0.024 0.000 2.632 326 M HA 0.002 4.482 4.480 0.001 0.000 0.256 326 M C 1.691 177.984 176.300 -0.011 0.000 1.080 326 M CA 0.735 56.021 55.300 -0.023 0.000 1.084 326 M CB -0.489 32.099 32.600 -0.020 0.000 1.439 326 M HN 0.204 nan 8.290 nan 0.000 0.509 327 V N -0.553 119.357 119.914 -0.007 0.000 2.667 327 V HA -0.191 3.930 4.120 0.001 0.000 0.252 327 V C 1.879 177.979 176.094 0.010 0.000 1.065 327 V CA 1.522 63.823 62.300 0.002 0.000 1.083 327 V CB -0.209 31.615 31.823 0.003 0.000 0.692 327 V HN 0.556 nan 8.190 nan 0.000 0.468 328 L N 0.145 121.372 121.223 0.006 0.000 2.109 328 L HA 0.046 4.387 4.340 0.001 0.000 0.207 328 L C 2.645 179.540 176.870 0.042 0.000 1.086 328 L CA 1.370 56.223 54.840 0.022 0.000 0.760 328 L CB -1.196 40.867 42.059 0.005 0.000 0.910 328 L HN 0.456 nan 8.230 nan 0.000 0.437 329 G N -0.151 108.658 108.800 0.014 0.000 2.479 329 G HA2 -0.285 3.675 3.960 0.001 0.000 0.220 329 G HA3 -0.285 3.675 3.960 0.001 0.000 0.220 329 G C 1.660 176.600 174.900 0.067 0.000 1.115 329 G CA 1.359 46.477 45.100 0.031 0.000 0.757 329 G HN 0.464 nan 8.290 nan 0.000 0.560 330 T N -2.139 112.441 114.554 0.043 0.000 3.088 330 T HA 0.164 4.515 4.350 0.001 0.000 0.259 330 T C 1.531 176.252 174.700 0.035 0.000 1.122 330 T CA 0.980 63.099 62.100 0.033 0.000 1.095 330 T CB 0.071 68.948 68.868 0.017 0.000 0.930 330 T HN 0.409 nan 8.240 nan 0.000 0.508 331 E N -0.196 120.038 120.200 0.056 0.000 2.548 331 E HA 0.288 4.638 4.350 0.001 0.000 0.206 331 E C -0.880 175.761 176.600 0.068 0.000 1.005 331 E CA -0.505 55.919 56.400 0.041 0.000 0.951 331 E CB 0.373 30.094 29.700 0.035 0.000 1.035 331 E HN 0.511 nan 8.360 nan 0.000 0.470 332 F N 2.754 122.665 119.950 -0.065 0.000 2.361 332 F HA 0.225 4.753 4.527 0.001 0.000 0.364 332 F C -0.141 175.599 175.800 -0.099 0.000 1.117 332 F CA -0.952 56.990 58.000 -0.097 0.000 1.071 332 F CB 0.765 39.702 39.000 -0.106 0.000 1.188 332 F HN -0.227 nan 8.300 nan 0.000 0.464 333 Q N 6.859 126.288 119.800 -0.619 0.000 2.293 333 Q HA 0.273 4.614 4.340 0.001 0.000 0.263 333 Q C -0.188 175.439 176.000 -0.622 0.000 1.002 333 Q CA -0.013 55.505 55.803 -0.475 0.000 0.910 333 Q CB 1.366 29.886 28.738 -0.364 0.000 1.185 333 Q HN 0.742 nan 8.270 nan 0.000 0.401 334 L N 1.844 122.902 121.223 -0.275 0.000 2.475 334 L HA 0.246 4.587 4.340 0.001 0.000 0.253 334 L C 0.583 177.362 176.870 -0.152 0.000 1.198 334 L CA -0.221 54.534 54.840 -0.143 0.000 0.814 334 L CB 0.440 42.492 42.059 -0.010 0.000 1.134 334 L HN 0.469 nan 8.230 nan 0.000 0.478 335 Q N 0.324 120.074 119.800 -0.084 0.000 2.421 335 Q HA 0.375 4.715 4.340 0.001 0.000 0.280 335 Q C -2.494 173.474 176.000 -0.053 0.000 1.085 335 Q CA -2.009 53.751 55.803 -0.072 0.000 0.807 335 Q CB 2.292 30.999 28.738 -0.052 0.000 1.405 335 Q HN 0.289 nan 8.270 nan 0.000 0.419 336 P HA -0.135 nan 4.420 nan 0.000 0.257 336 P C -1.267 176.005 177.300 -0.047 0.000 1.162 336 P CA 1.132 64.108 63.100 -0.206 0.000 0.762 336 P CB -0.006 31.599 31.700 -0.158 0.000 0.753 337 Y N -0.317 119.987 120.300 0.008 0.000 4.786 337 Y HA -0.216 4.335 4.550 0.001 0.000 0.243 337 Y C 0.586 176.626 175.900 0.234 0.000 1.027 337 Y CA 0.326 58.534 58.100 0.181 0.000 2.052 337 Y CB -2.722 35.862 38.460 0.207 0.000 1.578 337 Y HN 0.362 nan 8.280 nan 0.000 0.655 338 D N 0.853 121.388 120.400 0.225 0.000 2.362 338 D HA 0.512 5.153 4.640 0.001 0.000 0.242 338 D C 0.611 177.108 176.300 0.329 0.000 1.132 338 D CA 0.177 54.325 54.000 0.246 0.000 0.907 338 D CB 0.727 41.630 40.800 0.171 0.000 1.195 338 D HN 0.207 nan 8.370 nan 0.000 0.429 339 I N 1.142 121.906 120.570 0.324 0.000 2.406 339 I HA 0.231 4.401 4.170 0.001 0.000 0.290 339 I C -0.447 175.843 176.117 0.290 0.000 0.999 339 I CA -0.989 60.514 61.300 0.337 0.000 1.124 339 I CB 1.875 40.045 38.000 0.283 0.000 1.289 339 I HN -0.113 nan 8.210 nan 0.000 0.441 340 V N 6.947 127.023 119.914 0.269 0.000 2.394 340 V HA 0.319 4.439 4.120 0.001 0.000 0.282 340 V C -1.050 175.220 176.094 0.293 0.000 1.031 340 V CA -0.481 61.963 62.300 0.240 0.000 0.881 340 V CB 1.501 33.417 31.823 0.156 0.000 0.982 340 V HN 0.506 nan 8.190 nan 0.000 0.451 341 Y N 4.537 124.949 120.300 0.187 0.000 2.442 341 Y HA 0.723 5.274 4.550 0.001 0.000 0.344 341 Y C -0.717 175.325 175.900 0.237 0.000 0.976 341 Y CA -0.729 57.487 58.100 0.192 0.000 1.040 341 Y CB 2.091 40.659 38.460 0.181 0.000 1.228 341 Y HN 0.379 nan 8.280 nan 0.000 0.451 342 V N 4.637 124.233 119.914 -0.530 0.000 2.604 342 V HA 0.503 4.623 4.120 0.001 0.000 0.305 342 V C -0.190 175.611 176.094 -0.489 0.000 1.043 342 V CA -0.712 61.404 62.300 -0.307 0.000 0.888 342 V CB 1.780 33.491 31.823 -0.186 0.000 0.995 342 V HN 0.871 nan 8.190 nan 0.000 0.429 343 T N 0.383 114.897 114.554 -0.067 0.000 2.934 343 T HA 0.502 4.852 4.350 0.001 0.000 0.283 343 T C 0.059 174.772 174.700 0.021 0.000 1.005 343 T CA -0.516 61.618 62.100 0.057 0.000 1.041 343 T CB 1.344 70.382 68.868 0.284 0.000 1.042 343 T HN 0.588 nan 8.240 nan 0.000 0.505 344 T N 2.210 116.791 114.554 0.045 0.000 2.889 344 T HA 0.599 4.949 4.350 0.001 0.000 0.291 344 T C 0.790 175.513 174.700 0.039 0.000 0.995 344 T CA -0.464 61.653 62.100 0.029 0.000 1.092 344 T CB 0.886 69.774 68.868 0.033 0.000 0.954 344 T HN 0.993 nan 8.240 nan 0.000 0.506 345 A N 0.000 122.835 122.820 0.024 0.000 2.254 345 A HA 0.000 4.320 4.320 0.001 0.000 0.244 345 A CA 0.000 52.052 52.037 0.024 0.000 0.836 345 A CB 0.000 19.009 19.000 0.014 0.000 0.831 345 A HN 0.000 nan 8.150 nan 0.000 0.486