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 2w2j_1_A DATA FIRST_RESID 23 DATA SEQUENCE EEEGVEWGYE EGVEWGLVFP DANGEYQSPI NLNSREARYD PSLLDVRLSP DATA SEQUENCE NYVVCRDCEV TNDGHTIQVI LKSKSVLSGG PLPQGHEFEL YEVRFHWGRE DATA SEQUENCE NQRGSEHTVN FKAFPMELHL IHWNSTLFGS IDEAVGKPHG IAIIALFVQI DATA SEQUENCE GKEHVGLKAV TEILQDIQYK GKSKTIPCFN PNTLLPDPLL RDYWVYEGSL DATA SEQUENCE TIPPCSEGVT WILFRYPLTI SQLQIEEFRR LRTHVKGAEL VEGCDGILGD DATA SEQUENCE NFRPTQPLSD RVIRAAFQ 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.636 176.600 0.060 0.000 1.382 23 E CA 0.000 56.455 56.400 0.092 0.000 0.976 23 E CB 0.000 29.759 29.700 0.099 0.000 0.812 24 E N 0.957 121.182 120.200 0.041 0.000 2.478 24 E HA 0.076 4.427 4.350 0.001 0.000 0.198 24 E C 1.400 178.013 176.600 0.021 0.000 1.046 24 E CA 1.275 57.692 56.400 0.029 0.000 0.870 24 E CB -0.374 29.339 29.700 0.021 0.000 0.818 24 E HN 0.625 nan 8.360 nan 0.000 0.527 25 E N -1.085 119.125 120.200 0.018 0.000 2.394 25 E HA 0.378 4.728 4.350 0.001 0.000 0.191 25 E C 1.035 177.644 176.600 0.016 0.000 1.044 25 E CA 0.125 56.531 56.400 0.009 0.000 0.939 25 E CB 0.380 30.078 29.700 -0.004 0.000 1.089 25 E HN 0.506 nan 8.360 nan 0.000 0.456 26 G N 0.577 109.395 108.800 0.029 0.000 2.157 26 G HA2 -0.272 3.688 3.960 0.001 0.000 0.248 26 G HA3 -0.272 3.688 3.960 0.001 0.000 0.248 26 G C 0.338 175.270 174.900 0.054 0.000 0.979 26 G CA -0.018 45.105 45.100 0.038 0.000 0.650 26 G HN 0.198 nan 8.290 nan 0.000 0.529 27 V N 1.348 121.297 119.914 0.058 0.000 2.397 27 V HA 0.595 4.715 4.120 0.001 0.000 0.262 27 V C 0.715 176.902 176.094 0.154 0.000 1.047 27 V CA 0.759 63.111 62.300 0.086 0.000 1.003 27 V CB 0.313 32.158 31.823 0.038 0.000 1.037 27 V HN 0.807 nan 8.190 nan 0.000 0.480 28 E N 6.671 126.962 120.200 0.152 0.000 2.191 28 E HA 0.628 4.979 4.350 0.001 0.000 0.274 28 E C -0.587 176.157 176.600 0.241 0.000 0.948 28 E CA -0.877 55.609 56.400 0.142 0.000 0.802 28 E CB 1.750 31.505 29.700 0.091 0.000 1.137 28 E HN 0.819 nan 8.360 nan 0.000 0.397 29 W N 0.783 122.160 121.300 0.130 0.000 2.799 29 W HA 0.868 5.528 4.660 -0.000 0.000 0.349 29 W C -0.111 176.464 176.519 0.094 0.000 1.100 29 W CA -0.737 56.642 57.345 0.055 0.000 1.174 29 W CB 1.072 30.388 29.460 -0.240 0.000 1.427 29 W HN 1.012 nan 8.180 nan 0.000 0.547 30 G N 0.424 109.454 108.800 0.383 0.000 2.578 30 G HA2 0.386 4.346 3.960 0.001 0.000 0.302 30 G HA3 0.386 4.346 3.960 0.001 0.000 0.302 30 G C -1.941 173.041 174.900 0.137 0.000 1.243 30 G CA -0.618 44.570 45.100 0.147 0.000 0.843 30 G HN 0.463 nan 8.290 nan 0.000 0.486 31 Y N 0.444 120.906 120.300 0.271 0.000 2.500 31 Y HA 0.353 4.904 4.550 0.000 0.000 0.246 31 Y C 1.718 177.634 175.900 0.027 0.000 1.146 31 Y CA -0.020 58.161 58.100 0.135 0.000 1.230 31 Y CB 0.988 39.449 38.460 0.002 0.000 1.214 31 Y HN 0.470 nan 8.280 nan 0.000 0.526 32 E N -0.161 120.142 120.200 0.171 0.000 3.651 32 E HA 0.144 4.494 4.350 0.001 0.000 0.355 32 E C -0.128 176.526 176.600 0.090 0.000 0.603 32 E CA -0.543 55.920 56.400 0.104 0.000 1.746 32 E CB 0.224 29.984 29.700 0.100 0.000 2.323 32 E HN -0.050 nan 8.360 nan 0.000 0.497 33 E N 0.485 120.741 120.200 0.092 0.000 2.319 33 E HA 0.538 4.889 4.350 0.001 0.000 0.268 33 E C 0.004 176.674 176.600 0.118 0.000 1.050 33 E CA -0.154 56.297 56.400 0.085 0.000 0.878 33 E CB 1.569 31.309 29.700 0.067 0.000 1.066 33 E HN 0.587 nan 8.360 nan 0.000 0.406 34 G N -0.432 108.437 108.800 0.115 0.000 2.352 34 G HA2 0.075 4.036 3.960 0.001 0.000 0.302 34 G HA3 0.075 4.036 3.960 0.001 0.000 0.302 34 G C -0.988 174.001 174.900 0.148 0.000 1.370 34 G CA -0.871 44.320 45.100 0.152 0.000 0.918 34 G HN 0.290 nan 8.290 nan 0.000 0.610 35 V N 0.753 120.767 119.914 0.166 0.000 2.763 35 V HA 0.172 4.292 4.120 0.001 0.000 0.306 35 V C 1.018 177.232 176.094 0.200 0.000 1.059 35 V CA 0.132 62.520 62.300 0.146 0.000 1.138 35 V CB 0.927 32.822 31.823 0.121 0.000 0.940 35 V HN 0.721 nan 8.190 nan 0.000 0.489 36 E N 3.585 123.859 120.200 0.124 0.000 2.452 36 E HA -0.099 4.251 4.350 0.001 0.000 0.261 36 E C 0.033 176.786 176.600 0.254 0.000 0.987 36 E CA 0.038 56.499 56.400 0.102 0.000 0.926 36 E CB 0.332 30.056 29.700 0.039 0.000 0.934 36 E HN 0.650 nan 8.360 nan 0.000 0.452 37 W N 2.494 123.831 121.300 0.062 0.000 2.342 37 W HA -0.072 4.589 4.660 0.002 0.000 0.297 37 W C 2.189 178.785 176.519 0.129 0.000 1.213 37 W CA 1.061 58.488 57.345 0.137 0.000 1.251 37 W CB -1.175 28.303 29.460 0.029 0.000 1.136 37 W HN 0.753 nan 8.180 nan 0.000 0.526 38 G N -0.042 108.919 108.800 0.269 0.000 2.498 38 G HA2 -0.172 3.788 3.960 0.001 0.000 0.219 38 G HA3 -0.172 3.788 3.960 0.001 0.000 0.219 38 G C 1.369 176.319 174.900 0.083 0.000 1.119 38 G CA 0.492 45.684 45.100 0.152 0.000 0.766 38 G HN 0.100 nan 8.290 nan 0.000 0.552 39 L N -0.137 121.128 121.223 0.070 0.000 2.395 39 L HA 0.164 4.504 4.340 0.001 0.000 0.218 39 L C 2.355 179.188 176.870 -0.060 0.000 1.130 39 L CA 0.837 55.684 54.840 0.011 0.000 0.826 39 L CB 0.297 42.368 42.059 0.020 0.000 0.941 39 L HN 0.134 nan 8.230 nan 0.000 0.451 40 V N -3.037 116.799 119.914 -0.131 0.000 3.539 40 V HA 0.165 4.285 4.120 0.001 0.000 0.262 40 V C -0.312 175.400 176.094 -0.637 0.000 1.381 40 V CA -0.038 62.015 62.300 -0.413 0.000 1.060 40 V CB 0.372 31.839 31.823 -0.593 0.000 0.842 40 V HN 0.013 nan 8.190 nan 0.000 0.445 41 F N 1.139 121.070 119.950 -0.032 0.000 2.443 41 F HA 0.466 4.993 4.527 -0.000 0.000 0.369 41 F C -1.770 174.011 175.800 -0.032 0.000 1.090 41 F CA -2.470 55.488 58.000 -0.070 0.000 1.129 41 F CB 1.064 39.969 39.000 -0.158 0.000 1.367 41 F HN -0.026 nan 8.300 nan 0.000 0.465 42 P HA -0.166 nan 4.420 nan 0.000 0.216 42 P C 1.020 178.357 177.300 0.061 0.000 1.150 42 P CA 1.413 64.544 63.100 0.052 0.000 0.843 42 P CB 0.333 32.046 31.700 0.022 0.000 0.787 43 D N -0.648 119.793 120.400 0.070 0.000 2.263 43 D HA -0.090 4.551 4.640 0.001 0.000 0.208 43 D C 1.862 178.198 176.300 0.060 0.000 0.971 43 D CA 1.160 55.190 54.000 0.051 0.000 0.867 43 D CB -0.695 40.124 40.800 0.033 0.000 0.929 43 D HN 0.121 nan 8.370 nan 0.000 0.492 44 A N 0.802 123.678 122.820 0.093 0.000 2.121 44 A HA -0.129 4.192 4.320 0.001 0.000 0.218 44 A C 1.631 179.259 177.584 0.074 0.000 1.154 44 A CA 0.809 52.913 52.037 0.111 0.000 0.679 44 A CB -0.207 18.914 19.000 0.201 0.000 0.795 44 A HN 0.115 nan 8.150 nan 0.000 0.458 45 N N 0.481 119.213 118.700 0.053 0.000 2.322 45 N HA 0.062 4.803 4.740 0.001 0.000 0.194 45 N C 0.888 176.395 175.510 -0.005 0.000 1.126 45 N CA 0.651 53.714 53.050 0.021 0.000 0.845 45 N CB 0.128 38.626 38.487 0.018 0.000 0.976 45 N HN 0.429 nan 8.380 nan 0.000 0.475 46 G N 0.586 109.386 108.800 0.000 0.000 2.684 46 G HA2 -0.028 3.932 3.960 0.001 0.000 0.255 46 G HA3 -0.028 3.932 3.960 0.001 0.000 0.255 46 G C 0.669 175.513 174.900 -0.093 0.000 1.219 46 G CA -0.300 44.781 45.100 -0.032 0.000 0.901 46 G HN 0.186 nan 8.290 nan 0.000 0.548 47 E N -1.300 118.762 120.200 -0.231 0.000 2.385 47 E HA 0.032 4.383 4.350 0.001 0.000 0.194 47 E C -0.357 175.974 176.600 -0.448 0.000 1.013 47 E CA 0.265 56.398 56.400 -0.445 0.000 0.866 47 E CB 0.106 29.341 29.700 -0.775 0.000 0.832 47 E HN 0.436 nan 8.360 nan 0.000 0.500 48 Y N 1.311 121.645 120.300 0.056 0.000 2.562 48 Y HA 0.333 4.884 4.550 0.000 0.000 0.363 48 Y C -0.240 175.725 175.900 0.108 0.000 0.991 48 Y CA -0.927 57.223 58.100 0.084 0.000 1.121 48 Y CB 0.400 38.912 38.460 0.087 0.000 1.159 48 Y HN -0.095 nan 8.280 nan 0.000 0.651 49 Q N 0.379 120.298 119.800 0.198 0.000 2.180 49 Q HA 0.650 4.990 4.340 0.001 0.000 0.241 49 Q C -0.331 175.763 176.000 0.155 0.000 0.970 49 Q CA -0.460 55.436 55.803 0.155 0.000 0.919 49 Q CB 2.287 31.074 28.738 0.082 0.000 1.222 49 Q HN 0.329 nan 8.270 nan 0.000 0.482 50 S N 1.207 116.974 115.700 0.111 0.000 2.599 50 S HA 0.653 5.123 4.470 0.001 0.000 0.287 50 S C -2.411 172.118 174.600 -0.118 0.000 1.105 50 S CA -1.073 57.112 58.200 -0.024 0.000 0.899 50 S CB 2.231 65.389 63.200 -0.069 0.000 1.100 50 S HN 0.430 nan 8.310 nan 0.000 0.482 51 P HA 0.599 nan 4.420 nan 0.000 0.297 51 P C -0.935 176.131 177.300 -0.390 0.000 1.307 51 P CA -0.637 62.034 63.100 -0.715 0.000 0.773 51 P CB 0.498 31.572 31.700 -1.043 0.000 1.265 52 I N -4.330 116.015 120.570 -0.375 0.000 3.174 52 I HA 0.580 4.750 4.170 0.001 0.000 0.313 52 I C -0.741 175.248 176.117 -0.213 0.000 1.155 52 I CA -1.389 59.755 61.300 -0.261 0.000 0.977 52 I CB 1.971 39.738 38.000 -0.388 0.000 1.248 52 I HN 0.067 nan 8.210 nan 0.000 0.453 53 N N 2.413 120.961 118.700 -0.254 0.000 2.488 53 N HA 0.370 5.110 4.740 0.001 0.000 0.274 53 N C -1.294 173.970 175.510 -0.409 0.000 1.111 53 N CA -0.260 52.578 53.050 -0.354 0.000 0.974 53 N CB 1.170 39.322 38.487 -0.558 0.000 1.089 53 N HN 0.735 nan 8.380 nan 0.000 0.465 54 L N 3.809 124.779 121.223 -0.423 0.000 2.264 54 L HA 0.434 4.774 4.340 0.001 0.000 0.287 54 L C -0.768 175.787 176.870 -0.524 0.000 1.039 54 L CA -0.632 53.903 54.840 -0.508 0.000 0.829 54 L CB 0.271 41.960 42.059 -0.617 0.000 1.211 54 L HN 0.573 nan 8.230 nan 0.000 0.427 55 N N 2.401 120.844 118.700 -0.429 0.000 2.420 55 N HA 0.067 4.807 4.740 0.001 0.000 0.249 55 N C 1.095 176.454 175.510 -0.251 0.000 1.033 55 N CA 0.164 53.022 53.050 -0.320 0.000 0.944 55 N CB 1.815 40.166 38.487 -0.227 0.000 1.113 55 N HN 0.709 nan 8.380 nan 0.000 0.502 56 S N 2.875 118.452 115.700 -0.205 0.000 2.400 56 S HA -0.151 4.320 4.470 0.001 0.000 0.232 56 S C 1.539 176.165 174.600 0.043 0.000 1.025 56 S CA 0.846 59.015 58.200 -0.052 0.000 0.993 56 S CB 0.031 63.337 63.200 0.177 0.000 0.808 56 S HN 0.509 nan 8.310 nan 0.000 0.478 57 R N 1.102 121.607 120.500 0.009 0.000 2.189 57 R HA 0.118 4.459 4.340 0.001 0.000 0.218 57 R C 2.031 178.331 176.300 0.000 0.000 1.074 57 R CA 1.270 57.383 56.100 0.021 0.000 0.991 57 R CB -0.131 30.181 30.300 0.019 0.000 0.883 57 R HN 0.633 nan 8.270 nan 0.000 0.457 58 E N 0.385 120.566 120.200 -0.032 0.000 2.442 58 E HA 0.097 4.447 4.350 0.001 0.000 0.195 58 E C 0.015 176.597 176.600 -0.030 0.000 1.030 58 E CA -0.162 56.216 56.400 -0.036 0.000 0.869 58 E CB 0.451 30.114 29.700 -0.060 0.000 0.857 58 E HN 0.217 nan 8.360 nan 0.000 0.505 59 A N 1.973 124.780 122.820 -0.022 0.000 2.477 59 A HA 0.157 4.478 4.320 0.001 0.000 0.246 59 A C 0.011 177.611 177.584 0.026 0.000 1.078 59 A CA 0.075 52.126 52.037 0.023 0.000 0.770 59 A CB 0.226 19.307 19.000 0.135 0.000 1.011 59 A HN 0.089 nan 8.150 nan 0.000 0.494 60 R N 1.353 121.868 120.500 0.025 0.000 2.295 60 R HA 0.201 4.541 4.340 0.001 0.000 0.324 60 R C -1.145 175.167 176.300 0.019 0.000 0.968 60 R CA -0.534 55.578 56.100 0.020 0.000 0.837 60 R CB 1.165 31.469 30.300 0.006 0.000 1.133 60 R HN 0.757 nan 8.270 nan 0.000 0.450 61 Y N 2.825 123.058 120.300 -0.111 0.000 2.632 61 Y HA -0.087 4.464 4.550 0.001 0.000 0.329 61 Y C -0.227 175.620 175.900 -0.090 0.000 1.174 61 Y CA 0.188 58.203 58.100 -0.143 0.000 1.469 61 Y CB 0.303 38.680 38.460 -0.139 0.000 1.242 61 Y HN 0.449 nan 8.280 nan 0.000 0.540 62 D N 8.861 128.899 120.400 -0.603 0.000 2.461 62 D HA 0.310 4.950 4.640 0.001 0.000 0.240 62 D C -2.175 173.666 176.300 -0.764 0.000 1.094 62 D CA -2.535 51.140 54.000 -0.542 0.000 0.868 62 D CB 1.732 42.380 40.800 -0.254 0.000 1.062 62 D HN 0.305 nan 8.370 nan 0.000 0.530 63 P HA -0.120 nan 4.420 nan 0.000 0.221 63 P C 1.265 178.414 177.300 -0.252 0.000 1.145 63 P CA 0.804 63.579 63.100 -0.543 0.000 0.795 63 P CB 0.158 31.711 31.700 -0.246 0.000 0.775 64 S N -0.906 114.669 115.700 -0.210 0.000 2.474 64 S HA -0.056 4.415 4.470 0.001 0.000 0.235 64 S C 1.734 176.282 174.600 -0.087 0.000 0.997 64 S CA 0.588 58.719 58.200 -0.115 0.000 0.949 64 S CB -1.517 61.627 63.200 -0.092 0.000 0.766 64 S HN 0.108 nan 8.310 nan 0.000 0.517 65 L N 0.364 121.520 121.223 -0.111 0.000 2.456 65 L HA 0.152 4.493 4.340 0.001 0.000 0.224 65 L C 1.748 178.624 176.870 0.011 0.000 1.148 65 L CA 0.685 55.504 54.840 -0.034 0.000 0.825 65 L CB -0.373 41.654 42.059 -0.052 0.000 0.937 65 L HN 0.384 nan 8.230 nan 0.000 0.450 66 L N -1.677 119.536 121.223 -0.017 0.000 2.640 66 L HA 0.063 4.403 4.340 0.001 0.000 0.230 66 L C 1.501 178.378 176.870 0.010 0.000 1.123 66 L CA -0.237 54.615 54.840 0.019 0.000 0.900 66 L CB -0.167 41.912 42.059 0.034 0.000 1.146 66 L HN 0.090 nan 8.230 nan 0.000 0.484 67 D N 0.786 121.181 120.400 -0.008 0.000 2.116 67 D HA -0.099 4.541 4.640 0.001 0.000 0.193 67 D C 0.649 176.947 176.300 -0.003 0.000 0.998 67 D CA 1.290 55.284 54.000 -0.010 0.000 0.836 67 D CB 0.231 41.017 40.800 -0.022 0.000 0.951 67 D HN 0.041 nan 8.370 nan 0.000 0.449 68 V N 2.227 122.140 119.914 -0.001 0.000 2.443 68 V HA 0.240 4.361 4.120 0.001 0.000 0.293 68 V C 0.025 176.128 176.094 0.016 0.000 1.021 68 V CA -0.981 61.320 62.300 0.002 0.000 0.848 68 V CB 2.056 33.874 31.823 -0.008 0.000 0.998 68 V HN -0.032 nan 8.190 nan 0.000 0.424 69 R N 2.591 123.106 120.500 0.025 0.000 2.585 69 R HA 0.119 4.459 4.340 0.001 0.000 0.275 69 R C -0.124 176.194 176.300 0.031 0.000 1.018 69 R CA -0.422 55.707 56.100 0.048 0.000 1.072 69 R CB 0.348 30.672 30.300 0.040 0.000 0.953 69 R HN 0.610 nan 8.270 nan 0.000 0.419 70 L N 1.798 123.056 121.223 0.058 0.000 2.559 70 L HA -0.065 4.276 4.340 0.001 0.000 0.274 70 L C 0.188 177.028 176.870 -0.049 0.000 1.205 70 L CA 1.102 55.917 54.840 -0.042 0.000 0.907 70 L CB 0.614 42.591 42.059 -0.136 0.000 1.153 70 L HN 0.586 nan 8.230 nan 0.000 0.490 71 S N 6.572 122.220 115.700 -0.087 0.000 2.539 71 S HA 0.593 5.064 4.470 0.001 0.000 0.235 71 S C -2.676 171.849 174.600 -0.125 0.000 1.326 71 S CA -1.276 56.876 58.200 -0.080 0.000 1.183 71 S CB 0.579 63.752 63.200 -0.046 0.000 1.073 71 S HN 0.508 nan 8.310 nan 0.000 0.480 72 P HA 0.318 nan 4.420 nan 0.000 0.286 72 P C -0.884 176.223 177.300 -0.322 0.000 1.321 72 P CA -0.437 62.419 63.100 -0.408 0.000 0.790 72 P CB 0.319 31.618 31.700 -0.668 0.000 0.897 73 N N 3.794 122.436 118.700 -0.097 0.000 2.936 73 N HA 0.145 4.885 4.740 0.001 0.000 0.243 73 N C -1.246 174.415 175.510 0.251 0.000 1.149 73 N CA -0.363 52.709 53.050 0.037 0.000 0.914 73 N CB -0.175 38.343 38.487 0.051 0.000 1.179 73 N HN 0.128 nan 8.380 nan 0.000 0.502 74 Y N 0.657 120.981 120.300 0.040 0.000 2.387 74 Y HA 0.502 5.052 4.550 0.000 0.000 0.330 74 Y C 0.695 176.608 175.900 0.022 0.000 1.133 74 Y CA -1.383 56.743 58.100 0.044 0.000 1.152 74 Y CB 1.332 39.820 38.460 0.048 0.000 1.215 74 Y HN 0.158 nan 8.280 nan 0.000 0.466 75 V N 0.009 120.021 119.914 0.163 0.000 3.102 75 V HA 0.673 4.794 4.120 0.001 0.000 0.312 75 V C -0.571 175.545 176.094 0.038 0.000 1.135 75 V CA -1.250 61.099 62.300 0.082 0.000 1.022 75 V CB 1.404 33.267 31.823 0.066 0.000 1.056 75 V HN 0.497 nan 8.190 nan 0.000 0.436 76 V N 1.967 121.893 119.914 0.020 0.000 2.763 76 V HA 0.245 4.366 4.120 0.001 0.000 0.306 76 V C 0.361 176.471 176.094 0.027 0.000 1.059 76 V CA 0.567 62.869 62.300 0.003 0.000 1.138 76 V CB 0.737 32.562 31.823 0.003 0.000 0.940 76 V HN 1.336 nan 8.190 nan 0.000 0.489 77 C N 8.139 127.467 119.300 0.046 0.000 2.303 77 C HA 0.607 5.067 4.460 0.001 0.000 0.326 77 C C 0.901 175.937 174.990 0.077 0.000 1.285 77 C CA -0.684 58.376 59.018 0.070 0.000 1.675 77 C CB 0.488 28.290 27.740 0.103 0.000 2.289 77 C HN 1.014 nan 8.230 nan 0.000 0.512 78 R N 2.569 123.103 120.500 0.057 0.000 2.613 78 R HA 0.202 4.543 4.340 0.001 0.000 0.361 78 R C -0.763 175.563 176.300 0.043 0.000 1.072 78 R CA 0.002 56.132 56.100 0.050 0.000 1.089 78 R CB 0.207 30.530 30.300 0.038 0.000 1.343 78 R HN 0.703 nan 8.270 nan 0.000 0.571 79 D N 0.881 121.307 120.400 0.044 0.000 2.517 79 D HA 0.095 4.736 4.640 0.001 0.000 0.263 79 D C -1.545 174.772 176.300 0.027 0.000 1.233 79 D CA -0.223 53.797 54.000 0.033 0.000 0.849 79 D CB 0.421 41.241 40.800 0.035 0.000 1.261 79 D HN 0.021 nan 8.370 nan 0.000 0.516 80 C N 2.629 121.943 119.300 0.023 0.000 2.507 80 C HA 0.772 5.233 4.460 0.001 0.000 0.319 80 C C -0.711 174.268 174.990 -0.018 0.000 1.208 80 C CA -0.425 58.595 59.018 0.005 0.000 1.619 80 C CB 1.240 28.999 27.740 0.033 0.000 2.230 80 C HN 0.614 nan 8.230 nan 0.000 0.492 81 E N 3.339 123.512 120.200 -0.045 0.000 2.272 81 E HA 0.673 5.024 4.350 0.001 0.000 0.269 81 E C -1.714 174.844 176.600 -0.070 0.000 0.877 81 E CA -0.429 55.943 56.400 -0.046 0.000 0.755 81 E CB 2.044 31.724 29.700 -0.033 0.000 1.192 81 E HN 0.585 nan 8.360 nan 0.000 0.422 82 V N 3.018 122.890 119.914 -0.070 0.000 2.459 82 V HA 0.516 4.636 4.120 0.001 0.000 0.295 82 V C -0.017 176.044 176.094 -0.055 0.000 1.029 82 V CA -0.540 61.712 62.300 -0.080 0.000 0.874 82 V CB 1.429 33.181 31.823 -0.119 0.000 0.985 82 V HN 0.831 nan 8.190 nan 0.000 0.438 83 T N 0.438 114.974 114.554 -0.031 0.000 2.893 83 T HA 0.486 4.837 4.350 0.001 0.000 0.293 83 T C -0.765 173.937 174.700 0.003 0.000 1.027 83 T CA -0.782 61.310 62.100 -0.012 0.000 0.988 83 T CB 1.883 70.755 68.868 0.006 0.000 1.043 83 T HN 0.493 nan 8.240 nan 0.000 0.461 84 N N 2.137 120.833 118.700 -0.007 0.000 2.485 84 N HA 0.212 4.953 4.740 0.001 0.000 0.243 84 N C 0.135 175.638 175.510 -0.011 0.000 0.987 84 N CA -0.767 52.284 53.050 0.002 0.000 0.940 84 N CB 1.148 39.622 38.487 -0.022 0.000 1.122 84 N HN 0.818 nan 8.380 nan 0.000 0.509 85 D N 2.452 122.851 120.400 -0.003 0.000 2.328 85 D HA 0.172 4.813 4.640 0.001 0.000 0.221 85 D C 1.154 177.300 176.300 -0.257 0.000 1.072 85 D CA 0.355 54.328 54.000 -0.045 0.000 0.850 85 D CB -0.315 40.526 40.800 0.068 0.000 0.922 85 D HN 0.675 nan 8.370 nan 0.000 0.516 86 G N 0.415 109.049 108.800 -0.277 0.000 2.217 86 G HA2 -0.312 3.648 3.960 0.001 0.000 0.246 86 G HA3 -0.312 3.648 3.960 0.001 0.000 0.246 86 G C 0.970 175.509 174.900 -0.602 0.000 0.990 86 G CA 0.438 45.243 45.100 -0.491 0.000 0.627 86 G HN 0.526 nan 8.290 nan 0.000 0.522 87 H N -0.808 118.167 119.070 -0.159 0.000 2.927 87 H HA 0.341 4.898 4.556 0.000 0.000 0.255 87 H C 1.110 176.461 175.328 0.039 0.000 0.974 87 H CA 1.284 57.268 56.048 -0.107 0.000 1.199 87 H CB 1.256 30.840 29.762 -0.296 0.000 1.447 87 H HN 0.480 nan 8.280 nan 0.000 0.467 88 T N 0.386 115.048 114.554 0.181 0.000 2.718 88 T HA 0.364 4.714 4.350 0.001 0.000 0.306 88 T C -1.636 173.234 174.700 0.283 0.000 1.485 88 T CA -0.621 61.608 62.100 0.215 0.000 0.997 88 T CB 1.292 70.242 68.868 0.136 0.000 1.504 88 T HN -0.103 nan 8.240 nan 0.000 0.497 89 I N 3.001 123.817 120.570 0.410 0.000 2.331 89 I HA 0.387 4.557 4.170 0.001 0.000 0.292 89 I C 0.243 176.562 176.117 0.338 0.000 0.998 89 I CA -0.280 61.195 61.300 0.291 0.000 1.267 89 I CB 1.311 39.422 38.000 0.185 0.000 1.386 89 I HN 0.670 nan 8.210 nan 0.000 0.476 90 Q N 4.932 124.841 119.800 0.183 0.000 2.316 90 Q HA 0.531 4.871 4.340 0.001 0.000 0.264 90 Q C -0.970 175.058 176.000 0.048 0.000 0.987 90 Q CA -0.725 55.152 55.803 0.124 0.000 0.852 90 Q CB 3.014 31.793 28.738 0.069 0.000 1.287 90 Q HN 0.366 nan 8.270 nan 0.000 0.448 91 V N 4.613 124.528 119.914 0.001 0.000 2.311 91 V HA 0.352 4.473 4.120 0.001 0.000 0.275 91 V C -0.209 175.774 176.094 -0.185 0.000 1.022 91 V CA -0.444 61.779 62.300 -0.128 0.000 0.830 91 V CB 0.681 32.344 31.823 -0.266 0.000 1.012 91 V HN 0.666 nan 8.190 nan 0.000 0.452 92 I N 6.466 126.924 120.570 -0.188 0.000 2.315 92 I HA 0.414 4.584 4.170 0.001 0.000 0.291 92 I C -0.018 175.976 176.117 -0.205 0.000 1.006 92 I CA 0.050 61.176 61.300 -0.289 0.000 1.265 92 I CB 1.041 38.893 38.000 -0.246 0.000 1.387 92 I HN 0.443 nan 8.210 nan 0.000 0.475 93 L N 5.866 126.951 121.223 -0.230 0.000 2.464 93 L HA 0.538 4.879 4.340 0.001 0.000 0.264 93 L C 0.835 177.689 176.870 -0.027 0.000 1.062 93 L CA -0.958 53.832 54.840 -0.084 0.000 0.935 93 L CB 0.579 42.606 42.059 -0.053 0.000 1.603 93 L HN 0.374 nan 8.230 nan 0.000 0.528 94 K N -0.722 119.703 120.400 0.042 0.000 2.355 94 K HA 0.260 4.580 4.320 0.001 0.000 0.198 94 K C 0.316 177.017 176.600 0.168 0.000 1.039 94 K CA 0.042 56.389 56.287 0.100 0.000 1.075 94 K CB 0.678 33.224 32.500 0.077 0.000 0.870 94 K HN 0.573 nan 8.250 nan 0.000 0.540 95 S N 0.482 116.283 115.700 0.168 0.000 3.315 95 S HA -0.107 4.363 4.470 0.001 0.000 0.283 95 S C 0.941 175.599 174.600 0.097 0.000 1.279 95 S CA 1.001 59.316 58.200 0.191 0.000 0.984 95 S CB -0.836 62.589 63.200 0.374 0.000 1.184 95 S HN 0.288 nan 8.310 nan 0.000 0.653 96 K N 0.679 121.125 120.400 0.075 0.000 2.243 96 K HA 0.201 4.522 4.320 0.001 0.000 0.201 96 K C 0.728 177.367 176.600 0.065 0.000 1.051 96 K CA 0.325 56.648 56.287 0.060 0.000 0.970 96 K CB 0.002 32.535 32.500 0.056 0.000 0.755 96 K HN 0.399 nan 8.250 nan 0.000 0.465 97 S N 1.511 117.246 115.700 0.058 0.000 2.580 97 S HA 0.286 4.757 4.470 0.001 0.000 0.274 97 S C 0.144 174.852 174.600 0.180 0.000 1.329 97 S CA -0.765 57.505 58.200 0.116 0.000 1.036 97 S CB 1.297 64.448 63.200 -0.082 0.000 0.919 97 S HN 0.160 nan 8.310 nan 0.000 0.515 98 V N 1.100 121.188 119.914 0.290 0.000 3.078 98 V HA 0.865 4.985 4.120 0.001 0.000 0.311 98 V C -1.270 174.983 176.094 0.265 0.000 1.138 98 V CA -1.075 61.366 62.300 0.235 0.000 1.007 98 V CB 1.765 33.647 31.823 0.099 0.000 1.045 98 V HN 0.637 nan 8.190 nan 0.000 0.432 99 L N 2.804 124.131 121.223 0.173 0.000 2.401 99 L HA 0.999 5.340 4.340 0.001 0.000 0.266 99 L C -0.120 176.754 176.870 0.006 0.000 0.991 99 L CA 0.549 55.388 54.840 -0.001 0.000 0.818 99 L CB 2.080 43.967 42.059 -0.286 0.000 1.321 99 L HN 1.399 nan 8.230 nan 0.000 0.413 100 S N 2.186 117.857 115.700 -0.048 0.000 2.656 100 S HA 1.001 5.471 4.470 0.001 0.000 0.273 100 S C -0.158 174.396 174.600 -0.076 0.000 1.168 100 S CA -0.192 58.000 58.200 -0.014 0.000 0.817 100 S CB 0.995 64.217 63.200 0.037 0.000 1.146 100 S HN 2.140 nan 8.310 nan 0.000 0.475 101 G N -0.162 108.604 108.800 -0.057 0.000 2.660 101 G HA2 0.351 4.311 3.960 0.001 0.000 0.215 101 G HA3 0.351 4.311 3.960 0.001 0.000 0.215 101 G C 0.995 175.845 174.900 -0.084 0.000 1.345 101 G CA 0.629 45.695 45.100 -0.057 0.000 0.877 101 G HN 2.649 nan 8.290 nan 0.000 0.549 102 G N -0.453 108.333 108.800 -0.024 0.000 2.629 102 G HA2 -0.128 3.832 3.960 0.001 0.000 0.313 102 G HA3 -0.128 3.832 3.960 0.001 0.000 0.313 102 G C -0.148 174.755 174.900 0.004 0.000 1.217 102 G CA 1.967 47.093 45.100 0.043 0.000 0.994 102 G HN 1.589 nan 8.290 nan 0.000 0.549 103 P HA 0.223 nan 4.420 nan 0.000 0.240 103 P C 0.973 178.216 177.300 -0.095 0.000 1.190 103 P CA 0.374 63.451 63.100 -0.037 0.000 0.781 103 P CB 0.011 31.699 31.700 -0.019 0.000 0.931 104 L N 1.139 122.264 121.223 -0.162 0.000 2.439 104 L HA 0.262 4.602 4.340 0.001 0.000 0.269 104 L C -1.916 174.867 176.870 -0.144 0.000 1.179 104 L CA -2.209 52.522 54.840 -0.182 0.000 0.828 104 L CB -0.845 41.034 42.059 -0.300 0.000 1.106 104 L HN -0.209 nan 8.230 nan 0.000 0.467 105 P HA -0.068 nan 4.420 nan 0.000 0.266 105 P C -0.645 176.467 177.300 -0.313 0.000 1.195 105 P CA -0.156 62.661 63.100 -0.472 0.000 0.768 105 P CB 0.324 31.352 31.700 -1.121 0.000 0.838 106 Q N 2.303 121.982 119.800 -0.202 0.000 2.263 106 Q HA 0.063 4.403 4.340 0.001 0.000 0.289 106 Q C 1.295 177.313 176.000 0.031 0.000 1.061 106 Q CA 1.624 57.386 55.803 -0.068 0.000 0.927 106 Q CB -0.323 28.385 28.738 -0.050 0.000 1.154 106 Q HN 0.877 nan 8.270 nan 0.000 0.378 107 G N 3.662 112.502 108.800 0.067 0.000 2.179 107 G HA2 -0.262 3.698 3.960 0.001 0.000 0.260 107 G HA3 -0.262 3.698 3.960 0.001 0.000 0.260 107 G C 0.052 175.055 174.900 0.171 0.000 0.977 107 G CA 0.444 45.606 45.100 0.103 0.000 0.641 107 G HN 0.832 nan 8.290 nan 0.000 0.533 108 H N 1.033 120.103 119.070 -0.001 0.000 2.582 108 H HA 0.394 4.951 4.556 0.002 0.000 0.345 108 H C -0.340 175.005 175.328 0.029 0.000 1.104 108 H CA -0.238 55.800 56.048 -0.016 0.000 1.390 108 H CB 0.792 30.571 29.762 0.028 0.000 1.461 108 H HN 0.207 nan 8.280 nan 0.000 0.551 109 E N 3.319 123.509 120.200 -0.018 0.000 2.129 109 E HA 0.152 4.502 4.350 0.001 0.000 0.268 109 E C -0.972 175.520 176.600 -0.180 0.000 0.900 109 E CA -0.539 55.842 56.400 -0.032 0.000 0.755 109 E CB 1.196 30.836 29.700 -0.101 0.000 1.117 109 E HN 0.344 nan 8.360 nan 0.000 0.410 110 F N 1.813 121.694 119.950 -0.115 0.000 2.385 110 F HA 0.205 4.734 4.527 0.003 0.000 0.360 110 F C 1.038 176.770 175.800 -0.114 0.000 1.122 110 F CA -0.516 57.404 58.000 -0.134 0.000 1.090 110 F CB 1.017 39.969 39.000 -0.080 0.000 1.150 110 F HN 0.156 nan 8.300 nan 0.000 0.472 111 E N 3.193 123.235 120.200 -0.263 0.000 2.301 111 E HA 0.279 4.630 4.350 0.001 0.000 0.275 111 E C -0.927 175.710 176.600 0.061 0.000 1.030 111 E CA -1.109 55.184 56.400 -0.177 0.000 0.852 111 E CB 1.855 31.270 29.700 -0.475 0.000 1.060 111 E HN 0.350 nan 8.360 nan 0.000 0.401 112 L N 4.029 125.328 121.223 0.128 0.000 2.315 112 L HA 0.037 4.377 4.340 0.001 0.000 0.283 112 L C -0.066 176.859 176.870 0.091 0.000 1.089 112 L CA 0.390 55.193 54.840 -0.062 0.000 0.833 112 L CB 0.105 42.011 42.059 -0.254 0.000 1.170 112 L HN 0.596 nan 8.230 nan 0.000 0.442 113 Y N 4.833 125.159 120.300 0.043 0.000 2.396 113 Y HA 0.257 4.808 4.550 0.001 0.000 0.292 113 Y C 0.432 176.348 175.900 0.026 0.000 1.128 113 Y CA 0.948 59.124 58.100 0.128 0.000 1.194 113 Y CB 0.473 39.063 38.460 0.216 0.000 1.124 113 Y HN 0.728 nan 8.280 nan 0.000 0.543 114 E N -1.451 118.628 120.200 -0.202 0.000 2.432 114 E HA 0.493 4.843 4.350 0.001 0.000 0.279 114 E C -2.037 174.477 176.600 -0.144 0.000 1.099 114 E CA -1.010 55.218 56.400 -0.286 0.000 0.859 114 E CB 1.570 31.014 29.700 -0.428 0.000 1.402 114 E HN -0.177 nan 8.360 nan 0.000 0.451 115 V N 0.903 120.735 119.914 -0.137 0.000 2.495 115 V HA 0.577 4.697 4.120 0.001 0.000 0.298 115 V C -0.253 175.750 176.094 -0.151 0.000 1.031 115 V CA -0.690 61.513 62.300 -0.161 0.000 0.871 115 V CB 1.364 33.060 31.823 -0.213 0.000 0.988 115 V HN 0.550 nan 8.190 nan 0.000 0.432 116 R N 3.041 123.454 120.500 -0.144 0.000 2.778 116 R HA 0.728 5.068 4.340 0.001 0.000 0.277 116 R C -1.654 174.489 176.300 -0.262 0.000 0.977 116 R CA -0.577 55.499 56.100 -0.040 0.000 0.950 116 R CB 2.315 32.706 30.300 0.152 0.000 1.165 116 R HN 0.533 nan 8.270 nan 0.000 0.474 117 F N 0.974 120.924 119.950 -0.001 0.000 2.532 117 F HA 0.426 4.953 4.527 0.000 0.000 0.321 117 F C 0.326 176.040 175.800 -0.143 0.000 1.089 117 F CA -0.595 57.420 58.000 0.025 0.000 0.926 117 F CB 1.691 40.772 39.000 0.135 0.000 1.168 117 F HN 0.213 nan 8.300 nan 0.000 0.459 118 H N 1.770 121.010 119.070 0.283 0.000 2.667 118 H HA 0.353 4.909 4.556 0.000 0.000 0.353 118 H C -1.383 174.086 175.328 0.234 0.000 1.072 118 H CA -0.943 55.162 56.048 0.095 0.000 1.214 118 H CB 2.139 31.899 29.762 -0.003 0.000 1.600 118 H HN 0.862 nan 8.280 nan 0.000 0.527 119 W N 1.585 122.948 121.300 0.105 0.000 3.042 119 W HA 0.681 5.341 4.660 0.000 0.000 0.342 119 W C -0.893 175.722 176.519 0.159 0.000 1.240 119 W CA -1.380 56.008 57.345 0.072 0.000 1.166 119 W CB 0.580 29.989 29.460 -0.084 0.000 1.469 119 W HN 0.687 nan 8.180 nan 0.000 0.579 120 G N 0.347 109.352 108.800 0.342 0.000 2.509 120 G HA2 0.462 4.422 3.960 0.001 0.000 0.328 120 G HA3 0.462 4.422 3.960 0.001 0.000 0.328 120 G C -0.072 175.011 174.900 0.305 0.000 1.194 120 G CA -1.147 44.119 45.100 0.276 0.000 0.967 120 G HN 0.654 nan 8.290 nan 0.000 0.488 121 R N -0.740 119.888 120.500 0.215 0.000 2.200 121 R HA 0.123 4.463 4.340 0.001 0.000 0.208 121 R C 0.011 176.402 176.300 0.152 0.000 1.033 121 R CA 0.659 56.871 56.100 0.187 0.000 1.000 121 R CB 0.231 30.609 30.300 0.130 0.000 0.906 121 R HN 0.443 nan 8.270 nan 0.000 0.462 122 E N -0.323 119.962 120.200 0.141 0.000 2.369 122 E HA 0.173 4.523 4.350 0.001 0.000 0.270 122 E C -0.306 176.355 176.600 0.102 0.000 0.909 122 E CA -0.635 55.828 56.400 0.105 0.000 0.775 122 E CB 1.194 30.941 29.700 0.080 0.000 1.270 122 E HN -0.110 nan 8.360 nan 0.000 0.445 123 N N 0.638 119.385 118.700 0.079 0.000 2.520 123 N HA -0.118 4.622 4.740 0.001 0.000 0.185 123 N C 1.010 176.543 175.510 0.039 0.000 1.068 123 N CA 0.804 53.896 53.050 0.070 0.000 0.911 123 N CB 0.104 38.624 38.487 0.055 0.000 0.961 123 N HN 0.328 nan 8.380 nan 0.000 0.446 124 Q N -0.056 119.757 119.800 0.023 0.000 2.444 124 Q HA 0.109 4.449 4.340 0.001 0.000 0.206 124 Q C 0.198 176.174 176.000 -0.040 0.000 0.948 124 Q CA 0.328 56.119 55.803 -0.020 0.000 0.946 124 Q CB 0.297 29.026 28.738 -0.016 0.000 1.027 124 Q HN 0.456 nan 8.270 nan 0.000 0.513 125 R N -3.606 116.891 120.500 -0.005 0.000 2.752 125 R HA 0.754 5.094 4.340 0.001 0.000 0.271 125 R C -0.083 176.216 176.300 -0.002 0.000 1.026 125 R CA -0.407 55.649 56.100 -0.073 0.000 0.901 125 R CB 0.639 30.896 30.300 -0.072 0.000 1.243 125 R HN -0.040 nan 8.270 nan 0.000 0.463 126 G N 0.165 108.871 108.800 -0.156 0.000 3.382 126 G HA2 -0.156 3.805 3.960 0.001 0.000 0.214 126 G HA3 -0.156 3.805 3.960 0.001 0.000 0.214 126 G C -0.151 174.780 174.900 0.052 0.000 1.025 126 G CA 0.005 45.159 45.100 0.089 0.000 0.869 126 G HN 0.935 nan 8.290 nan 0.000 0.458 127 S N 0.653 116.363 115.700 0.018 0.000 2.593 127 S HA 0.533 5.003 4.470 0.001 0.000 0.269 127 S C 0.909 175.497 174.600 -0.020 0.000 1.334 127 S CA 0.645 58.926 58.200 0.135 0.000 1.015 127 S CB 1.906 65.352 63.200 0.411 0.000 0.912 127 S HN 0.370 nan 8.310 nan 0.000 0.541 128 E N 0.987 121.219 120.200 0.053 0.000 2.045 128 E HA -0.002 4.349 4.350 0.001 0.000 0.190 128 E C -0.034 176.490 176.600 -0.127 0.000 0.968 128 E CA 0.681 57.048 56.400 -0.056 0.000 0.813 128 E CB -0.250 29.364 29.700 -0.142 0.000 0.780 128 E HN 0.784 nan 8.360 nan 0.000 0.455 129 H N 0.646 119.748 119.070 0.054 0.000 2.690 129 H HA 0.119 4.676 4.556 0.000 0.000 0.365 129 H C 0.131 175.575 175.328 0.194 0.000 1.142 129 H CA 0.420 56.521 56.048 0.087 0.000 1.417 129 H CB 0.886 30.738 29.762 0.150 0.000 1.446 129 H HN 0.031 nan 8.280 nan 0.000 0.599 130 T N -0.904 113.734 114.554 0.139 0.000 2.908 130 T HA 0.623 4.973 4.350 0.001 0.000 0.290 130 T C -0.747 173.885 174.700 -0.113 0.000 1.034 130 T CA -1.008 61.106 62.100 0.023 0.000 1.010 130 T CB 1.250 70.075 68.868 -0.071 0.000 1.068 130 T HN 0.273 nan 8.240 nan 0.000 0.481 131 V N 3.095 122.912 119.914 -0.161 0.000 2.409 131 V HA 0.393 4.514 4.120 0.001 0.000 0.291 131 V C -0.116 175.845 176.094 -0.221 0.000 1.020 131 V CA -1.034 61.111 62.300 -0.259 0.000 0.848 131 V CB 0.836 32.517 31.823 -0.237 0.000 0.990 131 V HN 1.064 nan 8.190 nan 0.000 0.430 132 N N 4.716 123.228 118.700 -0.313 0.000 2.716 132 N HA -0.262 4.478 4.740 0.001 0.000 0.250 132 N C 0.264 175.733 175.510 -0.067 0.000 1.033 132 N CA 1.125 54.046 53.050 -0.216 0.000 0.727 132 N CB -1.007 37.444 38.487 -0.060 0.000 0.950 132 N HN 0.856 nan 8.380 nan 0.000 0.541 133 F N -3.242 116.649 119.950 -0.100 0.000 2.871 133 F HA -0.292 4.236 4.527 0.001 0.000 0.326 133 F C 1.001 176.728 175.800 -0.121 0.000 0.675 133 F CA 1.457 59.399 58.000 -0.098 0.000 1.188 133 F CB -1.355 37.595 39.000 -0.083 0.000 1.567 133 F HN 0.253 nan 8.300 nan 0.000 0.325 134 K N 1.454 121.825 120.400 -0.049 0.000 2.258 134 K HA 0.711 5.032 4.320 0.001 0.000 0.284 134 K C 0.170 176.628 176.600 -0.236 0.000 1.051 134 K CA 0.304 56.484 56.287 -0.178 0.000 0.923 134 K CB 1.016 33.351 32.500 -0.275 0.000 1.046 134 K HN 0.165 nan 8.250 nan 0.000 0.474 135 A N 3.946 126.614 122.820 -0.254 0.000 2.282 135 A HA 0.670 4.990 4.320 0.001 0.000 0.319 135 A C -1.145 176.232 177.584 -0.346 0.000 1.121 135 A CA -0.654 51.279 52.037 -0.173 0.000 0.836 135 A CB 0.371 19.274 19.000 -0.161 0.000 1.146 135 A HN 0.651 nan 8.150 nan 0.000 0.494 136 F N -0.047 119.898 119.950 -0.009 0.000 2.575 136 F HA 0.511 5.039 4.527 0.001 0.000 0.330 136 F C -1.627 174.213 175.800 0.066 0.000 1.056 136 F CA -1.876 56.153 58.000 0.049 0.000 0.964 136 F CB 1.750 40.840 39.000 0.151 0.000 1.258 136 F HN 0.331 nan 8.300 nan 0.000 0.484 137 P HA -0.084 nan 4.420 nan 0.000 0.222 137 P C -0.293 177.144 177.300 0.229 0.000 1.147 137 P CA 1.408 64.624 63.100 0.193 0.000 0.790 137 P CB 0.415 32.213 31.700 0.163 0.000 0.780 138 M N -1.659 118.096 119.600 0.259 0.000 2.534 138 M HA 0.367 4.847 4.480 0.001 0.000 0.280 138 M C -1.980 174.451 176.300 0.217 0.000 1.217 138 M CA -0.718 54.721 55.300 0.231 0.000 0.893 138 M CB 2.917 35.600 32.600 0.140 0.000 1.730 138 M HN -0.382 nan 8.290 nan 0.000 0.483 139 E N 3.276 123.576 120.200 0.166 0.000 2.292 139 E HA 0.618 4.968 4.350 0.001 0.000 0.272 139 E C -2.082 174.489 176.600 -0.048 0.000 0.881 139 E CA -0.840 55.584 56.400 0.040 0.000 0.754 139 E CB 1.991 31.709 29.700 0.030 0.000 1.201 139 E HN 0.629 nan 8.360 nan 0.000 0.425 140 L N 0.823 121.980 121.223 -0.109 0.000 2.333 140 L HA 0.643 4.984 4.340 0.001 0.000 0.269 140 L C -1.015 175.827 176.870 -0.048 0.000 1.010 140 L CA -0.595 54.101 54.840 -0.240 0.000 0.818 140 L CB 1.663 43.486 42.059 -0.393 0.000 1.306 140 L HN 0.526 nan 8.230 nan 0.000 0.430 141 H N 1.913 120.970 119.070 -0.021 0.000 2.547 141 H HA 0.608 5.164 4.556 0.000 0.000 0.342 141 H C -1.289 174.027 175.328 -0.019 0.000 1.048 141 H CA -0.849 55.240 56.048 0.068 0.000 1.204 141 H CB 2.036 31.916 29.762 0.197 0.000 1.493 141 H HN 0.377 nan 8.280 nan 0.000 0.511 142 L N 4.996 126.300 121.223 0.136 0.000 2.259 142 L HA 0.278 4.618 4.340 0.001 0.000 0.288 142 L C -0.300 176.515 176.870 -0.092 0.000 1.051 142 L CA 0.075 54.921 54.840 0.010 0.000 0.824 142 L CB 0.408 42.557 42.059 0.151 0.000 1.206 142 L HN 0.552 nan 8.230 nan 0.000 0.429 143 I N 3.750 124.233 120.570 -0.145 0.000 2.304 143 I HA 0.272 4.442 4.170 0.001 0.000 0.291 143 I C -0.358 175.715 176.117 -0.073 0.000 1.018 143 I CA -0.563 60.713 61.300 -0.039 0.000 1.260 143 I CB 0.616 38.669 38.000 0.090 0.000 1.390 143 I HN 0.580 nan 8.210 nan 0.000 0.475 144 H N 5.322 124.491 119.070 0.165 0.000 2.621 144 H HA 0.540 5.096 4.556 0.000 0.000 0.360 144 H C -0.872 174.688 175.328 0.387 0.000 1.163 144 H CA -0.578 55.628 56.048 0.263 0.000 1.194 144 H CB 1.700 31.598 29.762 0.226 0.000 1.649 144 H HN 0.531 nan 8.280 nan 0.000 0.532 145 W N 0.893 122.372 121.300 0.298 0.000 2.864 145 W HA 0.395 5.054 4.660 -0.001 0.000 0.343 145 W C -0.945 175.536 176.519 -0.062 0.000 1.109 145 W CA -0.962 56.466 57.345 0.139 0.000 1.192 145 W CB 1.054 30.518 29.460 0.006 0.000 1.426 145 W HN 0.451 nan 8.180 nan 0.000 0.529 146 N N 2.069 120.663 118.700 -0.176 0.000 2.448 146 N HA 0.014 4.754 4.740 0.001 0.000 0.250 146 N C 1.080 176.419 175.510 -0.284 0.000 1.136 146 N CA 0.407 53.035 53.050 -0.702 0.000 0.953 146 N CB 0.816 38.917 38.487 -0.642 0.000 1.251 146 N HN 0.458 nan 8.380 nan 0.000 0.502 147 S N 1.167 116.481 115.700 -0.644 0.000 2.561 147 S HA -0.051 4.420 4.470 0.001 0.000 0.225 147 S C 1.371 175.804 174.600 -0.277 0.000 0.977 147 S CA 0.550 58.464 58.200 -0.477 0.000 0.926 147 S CB -0.057 62.712 63.200 -0.719 0.000 0.769 147 S HN 0.439 nan 8.310 nan 0.000 0.533 148 T N 2.262 116.586 114.554 -0.383 0.000 2.942 148 T HA 0.273 4.623 4.350 0.001 0.000 0.265 148 T C 1.426 175.858 174.700 -0.447 0.000 1.062 148 T CA 0.820 62.664 62.100 -0.427 0.000 1.139 148 T CB -0.197 68.291 68.868 -0.633 0.000 0.883 148 T HN 0.360 nan 8.240 nan 0.000 0.468 149 L N -1.355 119.578 121.223 -0.484 0.000 2.575 149 L HA 0.396 4.737 4.340 0.001 0.000 0.228 149 L C -0.362 176.004 176.870 -0.841 0.000 1.075 149 L CA 0.206 54.616 54.840 -0.716 0.000 0.867 149 L CB 0.416 41.900 42.059 -0.958 0.000 1.097 149 L HN 0.151 nan 8.230 nan 0.000 0.485 150 F N -1.573 118.392 119.950 0.024 0.000 2.588 150 F HA 0.494 5.021 4.527 -0.001 0.000 0.314 150 F C 1.077 176.997 175.800 0.199 0.000 1.069 150 F CA -0.843 57.217 58.000 0.099 0.000 0.931 150 F CB 1.366 40.441 39.000 0.124 0.000 1.260 150 F HN -0.293 nan 8.300 nan 0.000 0.465 151 G N -0.282 108.693 108.800 0.292 0.000 2.777 151 G HA2 0.336 4.296 3.960 0.001 0.000 0.211 151 G HA3 0.336 4.296 3.960 0.001 0.000 0.211 151 G C -0.131 174.798 174.900 0.047 0.000 1.149 151 G CA 0.728 45.939 45.100 0.185 0.000 0.785 151 G HN 0.664 nan 8.290 nan 0.000 0.536 152 S N -1.799 113.783 115.700 -0.197 0.000 2.587 152 S HA 0.351 4.822 4.470 0.001 0.000 0.269 152 S C 0.618 174.585 174.600 -1.055 0.000 1.154 152 S CA -0.466 57.248 58.200 -0.809 0.000 0.824 152 S CB 1.138 64.065 63.200 -0.455 0.000 1.118 152 S HN 0.046 nan 8.310 nan 0.000 0.462 153 I N 0.617 120.287 120.570 -1.499 0.000 2.394 153 I HA -0.101 4.069 4.170 0.001 0.000 0.251 153 I C 1.314 177.090 176.117 -0.569 0.000 1.136 153 I CA 1.713 62.383 61.300 -1.050 0.000 1.425 153 I CB -0.231 37.069 38.000 -1.168 0.000 1.079 153 I HN 0.726 nan 8.210 nan 0.000 0.425 154 D N 1.002 121.097 120.400 -0.508 0.000 2.144 154 D HA -0.212 4.428 4.640 0.001 0.000 0.199 154 D C 2.034 178.171 176.300 -0.271 0.000 0.984 154 D CA 1.361 55.166 54.000 -0.326 0.000 0.834 154 D CB -0.148 40.496 40.800 -0.259 0.000 0.955 154 D HN 0.519 nan 8.370 nan 0.000 0.465 155 E N -0.048 119.990 120.200 -0.270 0.000 2.274 155 E HA 0.015 4.365 4.350 0.001 0.000 0.194 155 E C 1.837 178.176 176.600 -0.434 0.000 0.996 155 E CA 0.629 56.904 56.400 -0.209 0.000 0.840 155 E CB 0.121 29.789 29.700 -0.054 0.000 0.772 155 E HN 0.187 nan 8.360 nan 0.000 0.491 156 A N 0.907 123.400 122.820 -0.546 0.000 2.072 156 A HA 0.044 4.365 4.320 0.001 0.000 0.216 156 A C 1.174 178.423 177.584 -0.557 0.000 1.156 156 A CA -0.017 51.468 52.037 -0.920 0.000 0.701 156 A CB 0.169 18.929 19.000 -0.400 0.000 0.816 156 A HN 0.017 nan 8.150 nan 0.000 0.458 157 V N 0.495 120.206 119.914 -0.340 0.000 2.599 157 V HA 0.385 4.505 4.120 0.001 0.000 0.300 157 V C 1.654 177.636 176.094 -0.187 0.000 1.034 157 V CA 1.248 63.419 62.300 -0.216 0.000 1.115 157 V CB 0.015 31.734 31.823 -0.173 0.000 0.934 157 V HN 1.108 nan 8.190 nan 0.000 0.485 158 G N 3.654 112.376 108.800 -0.129 0.000 2.184 158 G HA2 -0.207 3.753 3.960 0.001 0.000 0.264 158 G HA3 -0.207 3.753 3.960 0.001 0.000 0.264 158 G C 0.188 175.043 174.900 -0.075 0.000 0.975 158 G CA 0.101 45.152 45.100 -0.081 0.000 0.642 158 G HN 0.555 nan 8.290 nan 0.000 0.536 159 K N 0.424 120.745 120.400 -0.132 0.000 2.156 159 K HA 0.535 4.856 4.320 0.001 0.000 0.250 159 K C -2.707 173.921 176.600 0.046 0.000 0.955 159 K CA -2.236 54.018 56.287 -0.055 0.000 0.855 159 K CB 1.383 33.767 32.500 -0.192 0.000 1.101 159 K HN -0.055 nan 8.250 nan 0.000 0.434 160 P HA 0.010 nan 4.420 nan 0.000 0.263 160 P C -0.590 176.858 177.300 0.248 0.000 1.195 160 P CA 0.527 63.672 63.100 0.075 0.000 0.762 160 P CB 0.122 31.886 31.700 0.107 0.000 0.799 161 H N 1.109 120.316 119.070 0.227 0.000 2.899 161 H HA -0.158 4.398 4.556 0.000 0.000 0.282 161 H C 1.481 177.086 175.328 0.461 0.000 1.198 161 H CA 1.136 57.381 56.048 0.329 0.000 1.140 161 H CB -1.837 28.110 29.762 0.308 0.000 1.317 161 H HN 0.677 nan 8.280 nan 0.000 0.375 162 G N -0.176 108.855 108.800 0.385 0.000 2.426 162 G HA2 0.179 4.139 3.960 0.001 0.000 0.214 162 G HA3 0.179 4.139 3.960 0.001 0.000 0.214 162 G C 0.697 175.763 174.900 0.277 0.000 1.156 162 G CA 0.561 45.800 45.100 0.232 0.000 0.802 162 G HN 0.216 nan 8.290 nan 0.000 0.534 163 I N 0.686 121.404 120.570 0.246 0.000 2.545 163 I HA 0.653 4.824 4.170 0.001 0.000 0.292 163 I C -0.600 175.587 176.117 0.117 0.000 1.040 163 I CA -1.343 60.082 61.300 0.208 0.000 1.068 163 I CB 1.456 39.465 38.000 0.015 0.000 1.251 163 I HN 0.068 nan 8.210 nan 0.000 0.424 164 A N 7.520 130.399 122.820 0.098 0.000 2.356 164 A HA 0.874 5.195 4.320 0.001 0.000 0.310 164 A C -0.865 176.608 177.584 -0.185 0.000 1.075 164 A CA -0.471 51.423 52.037 -0.239 0.000 0.746 164 A CB 1.311 19.955 19.000 -0.594 0.000 1.221 164 A HN 0.602 nan 8.150 nan 0.000 0.443 165 I N 3.086 123.374 120.570 -0.470 0.000 2.436 165 I HA 0.353 4.523 4.170 0.001 0.000 0.289 165 I C -0.616 175.325 176.117 -0.293 0.000 1.010 165 I CA -0.400 60.634 61.300 -0.444 0.000 1.098 165 I CB 1.817 39.169 38.000 -1.080 0.000 1.266 165 I HN 0.521 nan 8.210 nan 0.000 0.434 166 I N 5.432 125.985 120.570 -0.028 0.000 2.342 166 I HA 0.404 4.574 4.170 0.001 0.000 0.291 166 I C 0.428 176.610 176.117 0.108 0.000 1.010 166 I CA -0.194 61.097 61.300 -0.015 0.000 1.308 166 I CB 1.405 39.464 38.000 0.099 0.000 1.400 166 I HN 0.617 nan 8.210 nan 0.000 0.488 167 A N 7.729 130.611 122.820 0.104 0.000 2.304 167 A HA 0.760 5.080 4.320 0.001 0.000 0.323 167 A C -0.951 176.635 177.584 0.003 0.000 1.195 167 A CA -0.450 51.680 52.037 0.155 0.000 0.826 167 A CB 0.789 19.855 19.000 0.110 0.000 1.184 167 A HN 0.553 nan 8.150 nan 0.000 0.496 168 L N 2.545 123.765 121.223 -0.005 0.000 2.322 168 L HA 0.567 4.908 4.340 0.001 0.000 0.281 168 L C -0.674 176.058 176.870 -0.230 0.000 1.014 168 L CA 0.077 54.906 54.840 -0.017 0.000 0.815 168 L CB 1.107 43.227 42.059 0.101 0.000 1.247 168 L HN 0.644 nan 8.230 nan 0.000 0.421 169 F N 2.431 122.348 119.950 -0.054 0.000 2.382 169 F HA 0.575 5.103 4.527 0.001 0.000 0.331 169 F C 0.317 176.024 175.800 -0.154 0.000 1.121 169 F CA -0.493 57.354 58.000 -0.254 0.000 1.183 169 F CB 1.058 39.536 39.000 -0.871 0.000 1.207 169 F HN 0.013 nan 8.300 nan 0.000 0.555 170 V N 2.741 122.737 119.914 0.137 0.000 2.623 170 V HA 0.350 4.471 4.120 0.001 0.000 0.304 170 V C -0.540 175.683 176.094 0.214 0.000 1.054 170 V CA -0.907 61.476 62.300 0.138 0.000 0.882 170 V CB 1.641 33.533 31.823 0.115 0.000 1.002 170 V HN 0.603 nan 8.190 nan 0.000 0.424 171 Q N 3.207 123.115 119.800 0.180 0.000 2.248 171 Q HA 0.578 4.918 4.340 0.001 0.000 0.263 171 Q C -0.948 175.131 176.000 0.131 0.000 1.007 171 Q CA -0.911 55.005 55.803 0.188 0.000 0.877 171 Q CB 2.947 31.782 28.738 0.161 0.000 1.315 171 Q HN 0.475 nan 8.270 nan 0.000 0.454 172 I N 1.205 121.842 120.570 0.112 0.000 2.371 172 I HA 0.473 4.643 4.170 0.001 0.000 0.290 172 I C 0.865 177.030 176.117 0.079 0.000 1.028 172 I CA 0.501 61.856 61.300 0.091 0.000 1.345 172 I CB 0.338 38.385 38.000 0.078 0.000 1.407 172 I HN 0.821 nan 8.210 nan 0.000 0.501 173 G N 6.979 115.826 108.800 0.079 0.000 2.818 173 G HA2 0.161 4.121 3.960 0.001 0.000 0.109 173 G HA3 0.161 4.121 3.960 0.001 0.000 0.109 173 G C -0.725 174.216 174.900 0.068 0.000 1.206 173 G CA -0.630 44.511 45.100 0.069 0.000 1.243 173 G HN 0.528 nan 8.290 nan 0.000 0.609 174 K N 1.173 121.614 120.400 0.068 0.000 2.319 174 K HA 0.346 4.666 4.320 0.001 0.000 0.265 174 K C 0.117 176.765 176.600 0.079 0.000 1.000 174 K CA -0.141 56.183 56.287 0.061 0.000 0.943 174 K CB 1.610 34.140 32.500 0.049 0.000 0.950 174 K HN 0.522 nan 8.250 nan 0.000 0.485 175 E N 1.942 122.183 120.200 0.069 0.000 2.502 175 E HA -0.186 4.164 4.350 0.001 0.000 0.261 175 E C -0.718 175.948 176.600 0.109 0.000 0.974 175 E CA -0.021 56.431 56.400 0.087 0.000 0.936 175 E CB 0.457 30.192 29.700 0.059 0.000 0.926 175 E HN 0.573 nan 8.360 nan 0.000 0.459 176 H N 5.260 124.375 119.070 0.075 0.000 2.690 176 H HA 0.117 4.674 4.556 0.001 0.000 0.289 176 H C 0.734 176.113 175.328 0.084 0.000 1.089 176 H CA -0.395 55.706 56.048 0.088 0.000 1.299 176 H CB 0.923 30.759 29.762 0.122 0.000 1.405 176 H HN 0.408 nan 8.280 nan 0.000 0.463 177 V N 4.748 124.630 119.914 -0.053 0.000 2.358 177 V HA -0.191 3.929 4.120 0.001 0.000 0.246 177 V C 2.567 178.736 176.094 0.124 0.000 1.047 177 V CA 2.031 64.345 62.300 0.024 0.000 1.035 177 V CB -0.690 31.110 31.823 -0.039 0.000 0.658 177 V HN 0.884 nan 8.190 nan 0.000 0.452 178 G N -0.221 108.663 108.800 0.140 0.000 2.440 178 G HA2 -0.216 3.745 3.960 0.001 0.000 0.218 178 G HA3 -0.216 3.745 3.960 0.001 0.000 0.218 178 G C 1.530 176.690 174.900 0.434 0.000 1.154 178 G CA 0.780 46.028 45.100 0.247 0.000 0.767 178 G HN 0.490 nan 8.290 nan 0.000 0.552 179 L N -0.074 121.518 121.223 0.616 0.000 2.552 179 L HA 0.083 4.424 4.340 0.001 0.000 0.227 179 L C 2.612 179.626 176.870 0.240 0.000 1.146 179 L CA 0.187 55.273 54.840 0.409 0.000 0.858 179 L CB -0.068 42.125 42.059 0.222 0.000 0.969 179 L HN 0.025 nan 8.230 nan 0.000 0.451 180 K N 0.512 121.037 120.400 0.209 0.000 2.147 180 K HA -0.095 4.225 4.320 0.001 0.000 0.205 180 K C 2.152 178.795 176.600 0.071 0.000 1.049 180 K CA 1.281 57.629 56.287 0.101 0.000 0.936 180 K CB -0.316 32.233 32.500 0.081 0.000 0.722 180 K HN 0.278 nan 8.250 nan 0.000 0.446 181 A N 0.685 123.586 122.820 0.134 0.000 1.978 181 A HA -0.130 4.191 4.320 0.001 0.000 0.220 181 A C 2.394 180.000 177.584 0.036 0.000 1.170 181 A CA 1.666 53.773 52.037 0.116 0.000 0.636 181 A CB -0.324 18.812 19.000 0.227 0.000 0.810 181 A HN 0.085 nan 8.150 nan 0.000 0.448 182 V N -0.330 119.589 119.914 0.008 0.000 2.492 182 V HA -0.129 3.991 4.120 0.001 0.000 0.241 182 V C 2.884 178.829 176.094 -0.249 0.000 1.041 182 V CA 2.078 64.288 62.300 -0.149 0.000 1.057 182 V CB -0.955 30.745 31.823 -0.206 0.000 0.711 182 V HN 0.777 nan 8.190 nan 0.000 0.468 183 T N -1.670 112.751 114.554 -0.222 0.000 2.867 183 T HA -0.205 4.145 4.350 0.001 0.000 0.268 183 T C 1.587 176.138 174.700 -0.249 0.000 1.057 183 T CA 1.617 63.517 62.100 -0.332 0.000 1.136 183 T CB -0.390 68.352 68.868 -0.210 0.000 0.874 183 T HN 0.520 nan 8.240 nan 0.000 0.466 184 E N 1.055 121.169 120.200 -0.145 0.000 2.204 184 E HA -0.065 4.285 4.350 0.001 0.000 0.195 184 E C 1.680 178.203 176.600 -0.127 0.000 0.990 184 E CA 1.314 57.649 56.400 -0.107 0.000 0.821 184 E CB -0.297 29.369 29.700 -0.056 0.000 0.750 184 E HN 0.831 nan 8.360 nan 0.000 0.477 185 I N -2.612 117.864 120.570 -0.156 0.000 4.018 185 I HA 0.069 4.239 4.170 0.001 0.000 0.337 185 I C 1.380 177.377 176.117 -0.201 0.000 1.327 185 I CA 0.286 61.498 61.300 -0.148 0.000 1.100 185 I CB -0.034 37.898 38.000 -0.113 0.000 1.025 185 I HN -0.072 nan 8.210 nan 0.000 0.396 186 L N 0.907 121.955 121.223 -0.291 0.000 2.127 186 L HA -0.240 4.100 4.340 0.001 0.000 0.211 186 L C 3.149 179.865 176.870 -0.256 0.000 1.089 186 L CA 1.947 56.574 54.840 -0.355 0.000 0.757 186 L CB -1.146 40.578 42.059 -0.559 0.000 0.899 186 L HN 0.589 nan 8.230 nan 0.000 0.434 187 Q N -0.185 119.494 119.800 -0.202 0.000 2.181 187 Q HA -0.267 4.073 4.340 0.001 0.000 0.205 187 Q C 1.686 177.617 176.000 -0.114 0.000 0.980 187 Q CA 2.064 57.779 55.803 -0.148 0.000 0.862 187 Q CB -0.685 27.987 28.738 -0.110 0.000 0.905 187 Q HN 0.527 nan 8.270 nan 0.000 0.429 188 D N -0.677 119.659 120.400 -0.107 0.000 2.347 188 D HA 0.098 4.739 4.640 0.001 0.000 0.213 188 D C 1.135 177.400 176.300 -0.059 0.000 0.985 188 D CA 0.783 54.743 54.000 -0.067 0.000 0.879 188 D CB 0.287 41.050 40.800 -0.061 0.000 0.919 188 D HN 0.860 nan 8.370 nan 0.000 0.526 189 I N -1.650 118.860 120.570 -0.101 0.000 2.979 189 I HA 0.282 4.452 4.170 0.001 0.000 0.337 189 I C 1.165 177.205 176.117 -0.128 0.000 1.453 189 I CA -0.464 60.786 61.300 -0.083 0.000 0.891 189 I CB 0.632 38.577 38.000 -0.092 0.000 1.887 189 I HN -0.307 nan 8.210 nan 0.000 0.546 190 Q N 1.151 120.837 119.800 -0.190 0.000 2.167 190 Q HA -0.006 4.334 4.340 0.001 0.000 0.202 190 Q C -0.346 175.374 176.000 -0.466 0.000 0.970 190 Q CA 1.379 56.944 55.803 -0.396 0.000 0.855 190 Q CB 0.185 28.554 28.738 -0.616 0.000 0.911 190 Q HN 0.670 nan 8.270 nan 0.000 0.438 191 Y N 0.448 120.730 120.300 -0.030 0.000 2.496 191 Y HA 0.286 4.837 4.550 0.000 0.000 0.331 191 Y C -0.126 175.750 175.900 -0.040 0.000 1.140 191 Y CA -1.193 56.894 58.100 -0.023 0.000 1.166 191 Y CB 0.792 39.245 38.460 -0.012 0.000 1.249 191 Y HN -0.183 nan 8.280 nan 0.000 0.479 192 K N 0.674 121.141 120.400 0.112 0.000 2.524 192 K HA 0.227 4.548 4.320 0.001 0.000 0.279 192 K C 0.944 177.556 176.600 0.019 0.000 0.993 192 K CA 1.368 57.652 56.287 -0.004 0.000 1.030 192 K CB -0.266 32.184 32.500 -0.084 0.000 0.891 192 K HN 0.993 nan 8.250 nan 0.000 0.488 193 G N 2.825 111.621 108.800 -0.007 0.000 2.176 193 G HA2 -0.249 3.712 3.960 0.001 0.000 0.253 193 G HA3 -0.249 3.712 3.960 0.001 0.000 0.253 193 G C -0.379 174.528 174.900 0.013 0.000 0.979 193 G CA 0.165 45.267 45.100 0.002 0.000 0.641 193 G HN 0.590 nan 8.290 nan 0.000 0.530 194 K N 0.830 121.242 120.400 0.021 0.000 2.172 194 K HA 0.635 4.955 4.320 0.001 0.000 0.276 194 K C -0.304 176.294 176.600 -0.004 0.000 1.013 194 K CA -0.129 56.168 56.287 0.017 0.000 0.913 194 K CB 1.524 34.046 32.500 0.037 0.000 1.055 194 K HN 0.144 nan 8.250 nan 0.000 0.461 195 S N 1.550 117.245 115.700 -0.008 0.000 2.599 195 S HA 0.498 4.968 4.470 0.001 0.000 0.287 195 S C -1.194 173.390 174.600 -0.026 0.000 1.105 195 S CA -0.808 57.381 58.200 -0.018 0.000 0.899 195 S CB 1.884 65.078 63.200 -0.010 0.000 1.100 195 S HN 0.458 nan 8.310 nan 0.000 0.482 196 K N 1.370 121.748 120.400 -0.037 0.000 2.535 196 K HA 0.468 4.789 4.320 0.001 0.000 0.250 196 K C -1.085 175.494 176.600 -0.036 0.000 0.948 196 K CA -0.158 56.105 56.287 -0.039 0.000 0.796 196 K CB 1.294 33.761 32.500 -0.056 0.000 1.216 196 K HN 0.558 nan 8.250 nan 0.000 0.432 197 T N 4.960 119.500 114.554 -0.023 0.000 2.884 197 T HA 0.419 4.769 4.350 0.001 0.000 0.298 197 T C 0.290 174.981 174.700 -0.015 0.000 0.998 197 T CA -0.330 61.760 62.100 -0.017 0.000 1.124 197 T CB -0.090 68.774 68.868 -0.006 0.000 0.931 197 T HN 0.560 nan 8.240 nan 0.000 0.531 198 I N 0.908 121.473 120.570 -0.008 0.000 2.740 198 I HA 0.525 4.696 4.170 0.001 0.000 0.303 198 I C -2.417 173.718 176.117 0.029 0.000 1.044 198 I CA -3.208 58.096 61.300 0.007 0.000 1.064 198 I CB 2.339 40.343 38.000 0.006 0.000 1.249 198 I HN 0.263 nan 8.210 nan 0.000 0.433 199 P HA 0.022 nan 4.420 nan 0.000 0.219 199 P C 0.006 177.340 177.300 0.057 0.000 1.150 199 P CA 0.771 63.894 63.100 0.038 0.000 0.814 199 P CB 0.126 31.844 31.700 0.031 0.000 0.787 200 C N -0.828 118.524 119.300 0.085 0.000 2.752 200 C HA 0.685 5.146 4.460 0.001 0.000 0.360 200 C C -1.980 173.131 174.990 0.201 0.000 1.081 200 C CA -0.693 58.389 59.018 0.106 0.000 1.272 200 C CB -0.481 27.300 27.740 0.067 0.000 1.754 200 C HN 0.100 nan 8.230 nan 0.000 0.483 201 F N 6.094 126.058 119.950 0.024 0.000 2.574 201 F HA 0.592 5.119 4.527 0.000 0.000 0.313 201 F C -0.919 174.904 175.800 0.038 0.000 1.130 201 F CA -0.279 57.743 58.000 0.037 0.000 0.936 201 F CB 1.324 40.344 39.000 0.034 0.000 1.219 201 F HN 0.612 nan 8.300 nan 0.000 0.445 202 N N 7.441 125.678 118.700 -0.771 0.000 2.564 202 N HA 0.436 5.177 4.740 0.001 0.000 0.248 202 N C -2.300 172.796 175.510 -0.690 0.000 0.986 202 N CA -2.692 50.054 53.050 -0.506 0.000 0.921 202 N CB 1.978 40.318 38.487 -0.245 0.000 1.136 202 N HN 0.240 nan 8.380 nan 0.000 0.509 203 P HA -0.046 nan 4.420 nan 0.000 0.226 203 P C 0.803 178.189 177.300 0.142 0.000 1.153 203 P CA 0.746 63.760 63.100 -0.143 0.000 0.777 203 P CB 0.398 31.988 31.700 -0.184 0.000 0.794 204 N N 0.026 118.813 118.700 0.144 0.000 2.364 204 N HA -0.119 4.621 4.740 0.001 0.000 0.183 204 N C 1.465 177.027 175.510 0.087 0.000 1.022 204 N CA 1.677 54.830 53.050 0.171 0.000 0.883 204 N CB -0.741 37.802 38.487 0.094 0.000 0.965 204 N HN 0.160 nan 8.380 nan 0.000 0.438 205 T N -2.408 112.169 114.554 0.039 0.000 3.072 205 T HA 0.008 4.358 4.350 0.001 0.000 0.266 205 T C 1.538 176.398 174.700 0.266 0.000 1.127 205 T CA 0.561 62.721 62.100 0.100 0.000 1.107 205 T CB -0.260 68.665 68.868 0.094 0.000 0.910 205 T HN 0.169 nan 8.240 nan 0.000 0.513 206 L N -0.067 121.286 121.223 0.216 0.000 2.567 206 L HA 0.425 4.765 4.340 0.001 0.000 0.225 206 L C 0.615 177.596 176.870 0.185 0.000 1.119 206 L CA -0.077 54.898 54.840 0.226 0.000 0.871 206 L CB -0.129 42.062 42.059 0.221 0.000 1.036 206 L HN 0.241 nan 8.230 nan 0.000 0.459 207 L N 0.637 121.936 121.223 0.127 0.000 2.334 207 L HA 0.354 4.695 4.340 0.001 0.000 0.277 207 L C -2.019 174.795 176.870 -0.093 0.000 1.075 207 L CA -2.019 52.807 54.840 -0.024 0.000 0.804 207 L CB 0.697 42.715 42.059 -0.068 0.000 1.174 207 L HN -0.209 nan 8.230 nan 0.000 0.438 208 P HA -0.042 nan 4.420 nan 0.000 0.270 208 P C -0.632 176.554 177.300 -0.191 0.000 1.223 208 P CA -0.391 62.607 63.100 -0.171 0.000 0.785 208 P CB 0.356 31.884 31.700 -0.286 0.000 0.923 209 D N 2.137 122.445 120.400 -0.153 0.000 2.629 209 D HA -0.093 4.547 4.640 0.001 0.000 0.228 209 D C -1.310 174.885 176.300 -0.175 0.000 1.127 209 D CA -0.737 53.170 54.000 -0.154 0.000 0.855 209 D CB 0.385 41.081 40.800 -0.172 0.000 1.180 209 D HN 0.131 nan 8.370 nan 0.000 0.484 210 P HA -0.119 nan 4.420 nan 0.000 0.218 210 P C 1.089 178.323 177.300 -0.111 0.000 1.146 210 P CA 1.042 64.073 63.100 -0.115 0.000 0.820 210 P CB 0.122 31.772 31.700 -0.083 0.000 0.778 211 L N -2.110 119.037 121.223 -0.128 0.000 2.592 211 L HA 0.111 4.451 4.340 0.001 0.000 0.227 211 L C 1.094 177.863 176.870 -0.169 0.000 1.127 211 L CA 0.234 54.999 54.840 -0.125 0.000 0.884 211 L CB -0.193 41.798 42.059 -0.114 0.000 1.065 211 L HN -0.036 nan 8.230 nan 0.000 0.457 212 L N 0.165 121.257 121.223 -0.219 0.000 3.096 212 L HA 0.273 4.613 4.340 0.001 0.000 0.272 212 L C 0.662 177.400 176.870 -0.220 0.000 1.311 212 L CA 0.030 54.702 54.840 -0.280 0.000 0.943 212 L CB 0.288 42.047 42.059 -0.500 0.000 1.348 212 L HN 0.126 nan 8.230 nan 0.000 0.562 213 R N -0.422 119.997 120.500 -0.135 0.000 2.696 213 R HA 0.163 4.503 4.340 0.001 0.000 0.355 213 R C -0.563 175.886 176.300 0.249 0.000 1.138 213 R CA -0.579 55.512 56.100 -0.015 0.000 1.059 213 R CB 0.342 30.639 30.300 -0.005 0.000 1.380 213 R HN 0.199 nan 8.270 nan 0.000 0.578 214 D N 1.726 122.112 120.400 -0.023 0.000 2.525 214 D HA -0.049 4.592 4.640 0.001 0.000 0.235 214 D C -0.186 176.115 176.300 0.002 0.000 1.137 214 D CA 1.123 54.971 54.000 -0.253 0.000 0.868 214 D CB 0.365 40.583 40.800 -0.969 0.000 1.180 214 D HN 0.178 nan 8.370 nan 0.000 0.465 215 Y N -1.138 119.140 120.300 -0.037 0.000 2.638 215 Y HA 0.629 5.180 4.550 0.001 0.000 0.335 215 Y C -1.395 174.494 175.900 -0.018 0.000 1.155 215 Y CA -1.445 56.611 58.100 -0.074 0.000 1.046 215 Y CB 1.031 39.399 38.460 -0.153 0.000 1.303 215 Y HN 0.230 nan 8.280 nan 0.000 0.460 216 W N 1.395 122.939 121.300 0.406 0.000 2.647 216 W HA 0.744 5.404 4.660 0.000 0.000 0.353 216 W C -1.422 175.286 176.519 0.314 0.000 1.080 216 W CA -1.213 56.292 57.345 0.267 0.000 1.208 216 W CB 2.191 31.788 29.460 0.229 0.000 1.396 216 W HN 0.459 nan 8.180 nan 0.000 0.573 217 V N 2.391 122.590 119.914 0.475 0.000 2.735 217 V HA 0.492 4.612 4.120 0.001 0.000 0.310 217 V C -1.001 175.304 176.094 0.352 0.000 1.061 217 V CA -0.796 61.708 62.300 0.339 0.000 0.913 217 V CB 1.791 33.755 31.823 0.236 0.000 1.005 217 V HN 0.462 nan 8.190 nan 0.000 0.428 218 Y N 1.316 121.711 120.300 0.159 0.000 2.670 218 Y HA 0.787 5.338 4.550 0.001 0.000 0.334 218 Y C -1.073 174.917 175.900 0.150 0.000 1.185 218 Y CA -1.265 56.900 58.100 0.110 0.000 1.053 218 Y CB 1.465 39.966 38.460 0.070 0.000 1.298 218 Y HN 0.484 nan 8.280 nan 0.000 0.459 219 E N 1.105 121.298 120.200 -0.012 0.000 2.175 219 E HA 0.641 4.992 4.350 0.001 0.000 0.278 219 E C -0.361 176.262 176.600 0.039 0.000 0.969 219 E CA -0.051 56.301 56.400 -0.079 0.000 0.796 219 E CB 1.705 31.360 29.700 -0.075 0.000 1.104 219 E HN 1.033 nan 8.360 nan 0.000 0.395 220 G N 1.085 109.943 108.800 0.096 0.000 2.894 220 G HA2 0.477 4.438 3.960 0.001 0.000 0.164 220 G HA3 0.477 4.438 3.960 0.001 0.000 0.164 220 G C -0.712 174.364 174.900 0.294 0.000 1.180 220 G CA 0.106 45.380 45.100 0.290 0.000 0.997 220 G HN 0.538 nan 8.290 nan 0.000 0.572 221 S N -1.281 114.664 115.700 0.407 0.000 2.697 221 S HA 0.727 5.198 4.470 0.001 0.000 0.289 221 S C -0.521 174.307 174.600 0.381 0.000 1.149 221 S CA -0.739 57.633 58.200 0.287 0.000 0.850 221 S CB 1.126 64.442 63.200 0.193 0.000 1.151 221 S HN 0.636 nan 8.310 nan 0.000 0.491 222 L N 1.631 122.972 121.223 0.197 0.000 2.483 222 L HA 0.212 4.553 4.340 0.001 0.000 0.276 222 L C 1.815 178.818 176.870 0.222 0.000 1.213 222 L CA 0.183 55.136 54.840 0.189 0.000 0.843 222 L CB 0.636 42.713 42.059 0.031 0.000 1.107 222 L HN 1.103 nan 8.230 nan 0.000 0.487 223 T N -0.496 114.232 114.554 0.290 0.000 3.107 223 T HA 0.234 4.585 4.350 0.001 0.000 0.249 223 T C 0.274 175.120 174.700 0.243 0.000 1.096 223 T CA -0.210 62.038 62.100 0.246 0.000 1.012 223 T CB -0.405 68.592 68.868 0.216 0.000 0.977 223 T HN 0.460 nan 8.240 nan 0.000 0.527 224 I N -2.525 118.060 120.570 0.025 0.000 2.846 224 I HA 0.705 4.875 4.170 0.001 0.000 0.307 224 I C -3.199 172.428 176.117 -0.818 0.000 1.053 224 I CA -3.625 57.397 61.300 -0.463 0.000 1.050 224 I CB 1.680 39.542 38.000 -0.230 0.000 1.239 224 I HN -0.347 nan 8.210 nan 0.000 0.439 225 P HA 0.080 nan 4.420 nan 0.000 0.264 225 P C -2.043 174.673 177.300 -0.974 0.000 1.183 225 P CA -0.628 61.455 63.100 -1.695 0.000 0.763 225 P CB -0.071 29.726 31.700 -3.172 0.000 0.807 226 P HA 0.020 nan 4.420 nan 0.000 0.245 226 P C -0.419 176.712 177.300 -0.282 0.000 1.212 226 P CA 0.224 63.051 63.100 -0.455 0.000 0.774 226 P CB -0.319 31.293 31.700 -0.147 0.000 0.999 227 C N -0.863 118.275 119.300 -0.269 0.000 4.497 227 C HA -0.113 4.348 4.460 0.001 0.000 0.292 227 C C 0.839 175.820 174.990 -0.015 0.000 1.366 227 C CA 0.259 59.220 59.018 -0.095 0.000 1.987 227 C CB -3.411 24.310 27.740 -0.032 0.000 1.241 227 C HN 0.327 nan 8.230 nan 0.000 0.788 228 S N 0.485 116.165 115.700 -0.033 0.000 2.572 228 S HA 0.321 4.791 4.470 0.001 0.000 0.279 228 S C 0.552 175.170 174.600 0.030 0.000 1.341 228 S CA -0.225 57.972 58.200 -0.006 0.000 1.043 228 S CB 1.043 64.222 63.200 -0.036 0.000 0.887 228 S HN 0.578 nan 8.310 nan 0.000 0.516 229 E N 0.376 120.604 120.200 0.047 0.000 3.188 229 E HA 0.515 4.865 4.350 0.001 0.000 0.262 229 E C 1.104 177.722 176.600 0.030 0.000 1.341 229 E CA -0.195 56.250 56.400 0.076 0.000 1.140 229 E CB 0.172 29.944 29.700 0.121 0.000 1.306 229 E HN 0.851 nan 8.360 nan 0.000 0.694 230 G N -0.699 108.114 108.800 0.022 0.000 2.157 230 G HA2 -0.240 3.721 3.960 0.001 0.000 0.248 230 G HA3 -0.240 3.721 3.960 0.001 0.000 0.248 230 G C -0.034 174.832 174.900 -0.057 0.000 0.979 230 G CA 0.122 45.203 45.100 -0.031 0.000 0.650 230 G HN 0.255 nan 8.290 nan 0.000 0.529 231 V N 1.759 121.639 119.914 -0.057 0.000 2.461 231 V HA 0.509 4.630 4.120 0.001 0.000 0.275 231 V C 0.797 176.745 176.094 -0.244 0.000 1.047 231 V CA 0.221 62.416 62.300 -0.175 0.000 0.955 231 V CB 1.498 33.183 31.823 -0.229 0.000 0.988 231 V HN 0.273 nan 8.190 nan 0.000 0.471 232 T N 5.369 119.746 114.554 -0.297 0.000 2.728 232 T HA 0.282 4.633 4.350 0.001 0.000 0.296 232 T C -0.546 173.880 174.700 -0.456 0.000 0.940 232 T CA -0.010 61.914 62.100 -0.294 0.000 1.013 232 T CB 0.096 68.824 68.868 -0.233 0.000 0.912 232 T HN 0.582 nan 8.240 nan 0.000 0.484 233 W N 3.686 124.748 121.300 -0.396 0.000 2.361 233 W HA 0.579 5.240 4.660 0.002 0.000 0.309 233 W C -0.141 176.227 176.519 -0.252 0.000 1.122 233 W CA -0.796 56.320 57.345 -0.381 0.000 1.208 233 W CB 0.609 29.694 29.460 -0.625 0.000 1.246 233 W HN 0.451 nan 8.180 nan 0.000 0.490 234 I N 5.469 126.013 120.570 -0.043 0.000 2.382 234 I HA 0.229 4.399 4.170 0.001 0.000 0.285 234 I C -0.920 175.132 176.117 -0.107 0.000 1.007 234 I CA -0.864 60.354 61.300 -0.136 0.000 1.142 234 I CB 0.625 38.342 38.000 -0.471 0.000 1.289 234 I HN 0.036 nan 8.210 nan 0.000 0.453 235 L N 6.971 128.258 121.223 0.107 0.000 2.280 235 L HA 0.445 4.785 4.340 0.001 0.000 0.287 235 L C -0.360 176.670 176.870 0.268 0.000 1.023 235 L CA -0.190 54.756 54.840 0.177 0.000 0.819 235 L CB 0.440 42.697 42.059 0.330 0.000 1.212 235 L HN 0.261 nan 8.230 nan 0.000 0.420 236 F N 2.294 122.393 119.950 0.248 0.000 2.484 236 F HA 0.229 4.756 4.527 0.000 0.000 0.360 236 F C 1.677 177.641 175.800 0.273 0.000 1.101 236 F CA -0.080 58.044 58.000 0.207 0.000 1.251 236 F CB 0.753 39.835 39.000 0.136 0.000 1.132 236 F HN 0.527 nan 8.300 nan 0.000 0.570 237 R N 2.134 122.794 120.500 0.268 0.000 2.115 237 R HA -0.104 4.237 4.340 0.001 0.000 0.226 237 R C -0.170 176.258 176.300 0.214 0.000 1.100 237 R CA 0.773 56.935 56.100 0.102 0.000 0.980 237 R CB -0.116 29.922 30.300 -0.436 0.000 0.875 237 R HN 0.583 nan 8.270 nan 0.000 0.445 238 Y N 2.737 123.085 120.300 0.081 0.000 2.327 238 Y HA 0.364 4.914 4.550 0.000 0.000 0.336 238 Y C -2.190 173.762 175.900 0.087 0.000 1.035 238 Y CA -3.060 55.065 58.100 0.042 0.000 1.165 238 Y CB 1.136 39.570 38.460 -0.044 0.000 1.181 238 Y HN 0.065 nan 8.280 nan 0.000 0.494 239 P HA 0.252 nan 4.420 nan 0.000 0.282 239 P C -0.865 176.320 177.300 -0.191 0.000 1.259 239 P CA -0.288 62.667 63.100 -0.241 0.000 0.826 239 P CB 1.851 33.416 31.700 -0.225 0.000 1.064 240 L N 0.771 122.000 121.223 0.010 0.000 2.479 240 L HA 0.517 4.857 4.340 0.001 0.000 0.249 240 L C 1.090 178.022 176.870 0.103 0.000 1.178 240 L CA -0.286 54.619 54.840 0.108 0.000 0.811 240 L CB 0.402 42.557 42.059 0.159 0.000 1.187 240 L HN 0.496 nan 8.230 nan 0.000 0.480 241 T N -0.871 113.787 114.554 0.174 0.000 2.893 241 T HA 0.719 5.069 4.350 0.001 0.000 0.293 241 T C -0.597 174.223 174.700 0.200 0.000 1.027 241 T CA -0.738 61.453 62.100 0.151 0.000 0.988 241 T CB 1.746 70.686 68.868 0.120 0.000 1.043 241 T HN 0.540 nan 8.240 nan 0.000 0.461 242 I N -0.393 120.271 120.570 0.157 0.000 2.957 242 I HA 0.822 4.993 4.170 0.001 0.000 0.310 242 I C 0.140 176.328 176.117 0.118 0.000 1.063 242 I CA -1.204 60.192 61.300 0.161 0.000 1.033 242 I CB 2.317 40.398 38.000 0.134 0.000 1.230 242 I HN 0.823 nan 8.210 nan 0.000 0.447 243 S N 1.653 117.417 115.700 0.107 0.000 2.645 243 S HA 0.171 4.641 4.470 0.001 0.000 0.266 243 S C 0.731 175.371 174.600 0.067 0.000 1.258 243 S CA -0.150 58.097 58.200 0.077 0.000 0.990 243 S CB 1.640 64.878 63.200 0.064 0.000 0.967 243 S HN 0.824 nan 8.310 nan 0.000 0.556 244 Q N -0.014 119.819 119.800 0.054 0.000 2.084 244 Q HA -0.088 4.253 4.340 0.001 0.000 0.202 244 Q C 1.833 177.856 176.000 0.038 0.000 0.978 244 Q CA 1.818 57.650 55.803 0.048 0.000 0.844 244 Q CB -0.765 27.997 28.738 0.041 0.000 0.898 244 Q HN 0.779 nan 8.270 nan 0.000 0.426 245 L N 0.411 121.652 121.223 0.029 0.000 2.043 245 L HA -0.245 4.096 4.340 0.001 0.000 0.212 245 L C 2.031 178.904 176.870 0.006 0.000 1.075 245 L CA 2.029 56.876 54.840 0.011 0.000 0.752 245 L CB -0.670 41.392 42.059 0.005 0.000 0.891 245 L HN 0.332 nan 8.230 nan 0.000 0.432 246 Q N -0.666 119.152 119.800 0.031 0.000 2.050 246 Q HA -0.227 4.114 4.340 0.001 0.000 0.202 246 Q C 2.436 178.499 176.000 0.104 0.000 0.980 246 Q CA 2.188 58.020 55.803 0.048 0.000 0.840 246 Q CB -0.285 28.512 28.738 0.097 0.000 0.898 246 Q HN 0.640 nan 8.270 nan 0.000 0.424 247 I N 0.741 121.368 120.570 0.095 0.000 2.394 247 I HA -0.233 3.937 4.170 0.001 0.000 0.251 247 I C 1.775 177.919 176.117 0.046 0.000 1.136 247 I CA 0.897 62.247 61.300 0.083 0.000 1.425 247 I CB 0.109 38.142 38.000 0.055 0.000 1.079 247 I HN 0.177 nan 8.210 nan 0.000 0.425 248 E N 0.697 120.912 120.200 0.025 0.000 2.153 248 E HA -0.252 4.098 4.350 0.001 0.000 0.194 248 E C 1.905 178.474 176.600 -0.053 0.000 0.988 248 E CA 1.184 57.585 56.400 0.003 0.000 0.811 248 E CB -0.174 29.528 29.700 0.003 0.000 0.746 248 E HN 0.635 nan 8.360 nan 0.000 0.466 249 E N -0.592 119.542 120.200 -0.111 0.000 2.208 249 E HA -0.072 4.279 4.350 0.001 0.000 0.193 249 E C 1.678 178.044 176.600 -0.390 0.000 0.988 249 E CA 0.308 56.566 56.400 -0.237 0.000 0.828 249 E CB -0.123 29.405 29.700 -0.286 0.000 0.763 249 E HN 0.195 nan 8.360 nan 0.000 0.478 250 F N 0.833 120.508 119.950 -0.459 0.000 2.259 250 F HA -0.020 4.507 4.527 0.000 0.000 0.298 250 F C 2.124 177.641 175.800 -0.473 0.000 1.088 250 F CA 0.894 58.411 58.000 -0.805 0.000 1.358 250 F CB 0.081 38.209 39.000 -1.453 0.000 1.040 250 F HN -0.183 nan 8.300 nan 0.000 0.505 251 R N -0.226 120.255 120.500 -0.032 0.000 2.323 251 R HA 0.011 4.351 4.340 0.001 0.000 0.198 251 R C 1.331 177.698 176.300 0.112 0.000 0.988 251 R CA 0.255 56.458 56.100 0.172 0.000 1.041 251 R CB 0.001 30.394 30.300 0.156 0.000 0.926 251 R HN 0.016 nan 8.270 nan 0.000 0.476 252 R N 0.177 120.680 120.500 0.004 0.000 2.334 252 R HA 0.190 4.531 4.340 0.001 0.000 0.216 252 R C 0.385 176.647 176.300 -0.063 0.000 0.905 252 R CA 0.055 56.135 56.100 -0.034 0.000 1.064 252 R CB -0.140 30.109 30.300 -0.087 0.000 1.046 252 R HN 0.142 nan 8.270 nan 0.000 0.508 253 L N 1.659 122.877 121.223 -0.008 0.000 2.452 253 L HA 0.152 4.493 4.340 0.001 0.000 0.267 253 L C 0.749 177.625 176.870 0.010 0.000 1.188 253 L CA 0.108 54.936 54.840 -0.020 0.000 0.821 253 L CB 0.332 42.454 42.059 0.105 0.000 1.102 253 L HN -0.177 nan 8.230 nan 0.000 0.470 254 R N -0.046 120.418 120.500 -0.060 0.000 2.832 254 R HA 0.320 4.660 4.340 0.001 0.000 0.271 254 R C 0.633 176.936 176.300 0.005 0.000 0.996 254 R CA -0.322 55.776 56.100 -0.004 0.000 0.977 254 R CB 1.603 31.899 30.300 -0.006 0.000 1.168 254 R HN 0.730 nan 8.270 nan 0.000 0.482 255 T N -2.968 111.592 114.554 0.010 0.000 3.065 255 T HA 0.134 4.484 4.350 0.001 0.000 0.252 255 T C 0.303 174.772 174.700 -0.384 0.000 1.099 255 T CA 0.584 62.571 62.100 -0.188 0.000 1.063 255 T CB -0.056 68.693 68.868 -0.198 0.000 0.948 255 T HN 0.558 nan 8.240 nan 0.000 0.506 256 H N 0.124 119.200 119.070 0.010 0.000 2.864 256 H HA 0.626 5.183 4.556 0.001 0.000 0.354 256 H C -0.229 175.149 175.328 0.083 0.000 1.208 256 H CA -0.856 55.200 56.048 0.013 0.000 1.191 256 H CB 1.624 31.393 29.762 0.011 0.000 1.889 256 H HN 0.150 nan 8.280 nan 0.000 0.574 257 V N -0.723 119.288 119.914 0.161 0.000 2.963 257 V HA 0.131 4.252 4.120 0.001 0.000 0.306 257 V C 0.523 176.578 176.094 -0.066 0.000 1.077 257 V CA -0.833 61.499 62.300 0.054 0.000 1.124 257 V CB 0.477 32.300 31.823 -0.001 0.000 0.987 257 V HN 0.726 nan 8.190 nan 0.000 0.487 258 K N 2.641 122.787 120.400 -0.423 0.000 2.472 258 K HA 0.384 4.704 4.320 0.001 0.000 0.280 258 K C 1.185 177.594 176.600 -0.318 0.000 1.028 258 K CA 1.023 56.842 56.287 -0.780 0.000 1.045 258 K CB -0.203 31.576 32.500 -1.201 0.000 0.902 258 K HN 1.713 nan 8.250 nan 0.000 0.478 259 G N 1.972 110.652 108.800 -0.200 0.000 2.175 259 G HA2 -0.280 3.681 3.960 0.001 0.000 0.244 259 G HA3 -0.280 3.681 3.960 0.001 0.000 0.244 259 G C 0.164 175.021 174.900 -0.072 0.000 0.982 259 G CA -0.020 45.014 45.100 -0.110 0.000 0.641 259 G HN 0.947 nan 8.290 nan 0.000 0.527 260 A N 0.402 123.184 122.820 -0.063 0.000 2.483 260 A HA 0.512 4.833 4.320 0.001 0.000 0.238 260 A C 0.605 178.132 177.584 -0.095 0.000 1.070 260 A CA 0.215 52.209 52.037 -0.071 0.000 0.770 260 A CB 0.273 19.235 19.000 -0.063 0.000 1.008 260 A HN 0.352 nan 8.150 nan 0.000 0.497 261 E N 1.909 122.047 120.200 -0.103 0.000 2.257 261 E HA 0.201 4.551 4.350 0.001 0.000 0.278 261 E C -0.359 176.146 176.600 -0.158 0.000 1.049 261 E CA -0.001 56.341 56.400 -0.098 0.000 0.876 261 E CB 0.638 30.297 29.700 -0.069 0.000 1.035 261 E HN 0.516 nan 8.360 nan 0.000 0.419 262 L N 2.250 123.395 121.223 -0.130 0.000 2.456 262 L HA 0.091 4.432 4.340 0.001 0.000 0.272 262 L C 0.912 177.718 176.870 -0.107 0.000 1.189 262 L CA -0.204 54.546 54.840 -0.149 0.000 0.846 262 L CB -0.042 41.977 42.059 -0.066 0.000 1.111 262 L HN 0.379 nan 8.230 nan 0.000 0.475 263 V N 1.712 121.562 119.914 -0.107 0.000 2.924 263 V HA 0.411 4.532 4.120 0.001 0.000 0.305 263 V C 0.883 176.974 176.094 -0.005 0.000 1.073 263 V CA -0.328 61.950 62.300 -0.036 0.000 1.098 263 V CB 0.313 32.139 31.823 0.006 0.000 1.000 263 V HN 0.886 nan 8.190 nan 0.000 0.484 264 E N 2.901 123.103 120.200 0.005 0.000 2.529 264 E HA 0.439 4.789 4.350 0.001 0.000 0.259 264 E C 1.547 178.162 176.600 0.024 0.000 0.966 264 E CA 0.658 57.065 56.400 0.012 0.000 0.937 264 E CB -0.205 29.503 29.700 0.013 0.000 0.923 264 E HN 2.811 nan 8.360 nan 0.000 0.468 265 G N 0.446 109.260 108.800 0.024 0.000 2.199 265 G HA2 -0.267 3.693 3.960 0.001 0.000 0.254 265 G HA3 -0.267 3.693 3.960 0.001 0.000 0.254 265 G C 0.524 175.448 174.900 0.041 0.000 0.982 265 G CA 0.404 45.522 45.100 0.031 0.000 0.632 265 G HN 1.279 nan 8.290 nan 0.000 0.529 266 C N 0.966 120.291 119.300 0.043 0.000 2.435 266 C HA 0.667 5.128 4.460 0.001 0.000 0.333 266 C C 0.935 175.955 174.990 0.050 0.000 1.202 266 C CA 0.125 59.179 59.018 0.060 0.000 1.830 266 C CB 1.723 29.515 27.740 0.087 0.000 2.326 266 C HN 0.550 nan 8.230 nan 0.000 0.507 267 D N -0.443 119.995 120.400 0.063 0.000 2.398 267 D HA 0.222 4.862 4.640 0.001 0.000 0.210 267 D C 1.392 177.736 176.300 0.074 0.000 1.094 267 D CA 0.677 54.711 54.000 0.057 0.000 0.839 267 D CB -0.136 40.695 40.800 0.052 0.000 0.963 267 D HN 1.059 nan 8.370 nan 0.000 0.506 268 G N 0.412 109.277 108.800 0.108 0.000 2.179 268 G HA2 -0.239 3.721 3.960 0.001 0.000 0.260 268 G HA3 -0.239 3.721 3.960 0.001 0.000 0.260 268 G C 0.025 175.004 174.900 0.132 0.000 0.977 268 G CA 0.298 45.494 45.100 0.159 0.000 0.641 268 G HN 0.366 nan 8.290 nan 0.000 0.533 269 I N 0.940 121.568 120.570 0.097 0.000 2.365 269 I HA 0.422 4.592 4.170 0.001 0.000 0.291 269 I C 0.343 176.507 176.117 0.078 0.000 1.004 269 I CA -1.018 60.334 61.300 0.086 0.000 1.311 269 I CB 1.318 39.367 38.000 0.082 0.000 1.401 269 I HN 0.093 nan 8.210 nan 0.000 0.491 270 L N 6.813 128.094 121.223 0.096 0.000 2.261 270 L HA 0.733 5.074 4.340 0.001 0.000 0.289 270 L C 0.087 176.996 176.870 0.066 0.000 1.059 270 L CA 0.538 55.416 54.840 0.063 0.000 0.816 270 L CB 0.498 42.629 42.059 0.120 0.000 1.191 270 L HN 0.760 nan 8.230 nan 0.000 0.431 271 G N 2.582 111.262 108.800 -0.200 0.000 2.387 271 G HA2 0.312 4.273 3.960 0.001 0.000 0.294 271 G HA3 0.312 4.273 3.960 0.001 0.000 0.294 271 G C -1.044 173.627 174.900 -0.382 0.000 1.509 271 G CA -0.549 44.366 45.100 -0.309 0.000 0.806 271 G HN 0.378 nan 8.290 nan 0.000 0.546 272 D N -0.108 120.084 120.400 -0.347 0.000 2.701 272 D HA -0.168 4.473 4.640 0.001 0.000 0.235 272 D C 0.826 176.598 176.300 -0.879 0.000 1.155 272 D CA 1.423 55.202 54.000 -0.369 0.000 0.649 272 D CB -0.594 40.040 40.800 -0.275 0.000 1.050 272 D HN 0.719 nan 8.370 nan 0.000 0.425 273 N N 0.508 118.678 118.700 -0.883 0.000 3.259 273 N HA 0.115 4.855 4.740 0.001 0.000 0.308 273 N C -0.335 174.588 175.510 -0.979 0.000 1.334 273 N CA -0.426 51.763 53.050 -1.436 0.000 1.202 273 N CB -0.953 36.820 38.487 -1.190 0.000 1.485 273 N HN 0.275 nan 8.380 nan 0.000 0.549 274 F N -1.666 117.987 119.950 -0.495 0.000 2.508 274 F HA 0.580 5.107 4.527 0.000 0.000 0.325 274 F C 0.483 176.381 175.800 0.164 0.000 1.090 274 F CA -1.587 56.363 58.000 -0.084 0.000 0.945 274 F CB 1.295 40.256 39.000 -0.065 0.000 1.156 274 F HN -0.130 nan 8.300 nan 0.000 0.463 275 R N 3.004 123.751 120.500 0.413 0.000 2.490 275 R HA 0.405 4.745 4.340 0.001 0.000 0.280 275 R C -2.546 173.849 176.300 0.159 0.000 1.077 275 R CA -1.526 54.705 56.100 0.218 0.000 1.065 275 R CB 0.663 31.064 30.300 0.169 0.000 1.003 275 R HN 0.425 nan 8.270 nan 0.000 0.470 276 P HA -0.034 nan 4.420 nan 0.000 0.267 276 P C -0.628 176.666 177.300 -0.011 0.000 1.200 276 P CA 0.075 63.210 63.100 0.059 0.000 0.772 276 P CB 0.477 32.167 31.700 -0.017 0.000 0.855 277 T N 0.480 115.021 114.554 -0.022 0.000 2.903 277 T HA 0.154 4.505 4.350 0.001 0.000 0.314 277 T C 0.060 174.724 174.700 -0.061 0.000 1.078 277 T CA -0.557 61.498 62.100 -0.075 0.000 1.114 277 T CB 0.223 69.044 68.868 -0.079 0.000 0.987 277 T HN 0.265 nan 8.240 nan 0.000 0.548 278 Q N 1.081 120.835 119.800 -0.077 0.000 2.359 278 Q HA 0.450 4.791 4.340 0.001 0.000 0.275 278 Q C -2.650 173.326 176.000 -0.040 0.000 1.082 278 Q CA -2.370 53.405 55.803 -0.047 0.000 0.849 278 Q CB 1.069 29.790 28.738 -0.029 0.000 1.377 278 Q HN 0.511 nan 8.270 nan 0.000 0.452 279 P HA -0.006 nan 4.420 nan 0.000 0.268 279 P C 0.578 177.878 177.300 0.001 0.000 1.204 279 P CA -0.165 62.928 63.100 -0.012 0.000 0.768 279 P CB 0.490 32.185 31.700 -0.009 0.000 0.842 280 L N 2.835 124.050 121.223 -0.014 0.000 2.201 280 L HA -0.129 4.212 4.340 0.001 0.000 0.212 280 L C 0.776 177.696 176.870 0.084 0.000 1.105 280 L CA 1.595 56.431 54.840 -0.006 0.000 0.775 280 L CB -0.926 41.101 42.059 -0.053 0.000 0.913 280 L HN 0.506 nan 8.230 nan 0.000 0.440 281 S N -0.278 115.466 115.700 0.073 0.000 3.469 281 S HA -0.309 4.161 4.470 0.001 0.000 0.628 281 S C 0.617 175.297 174.600 0.134 0.000 2.687 281 S CA 1.223 59.490 58.200 0.112 0.000 3.829 281 S CB -1.305 61.993 63.200 0.163 0.000 0.258 281 S HN 0.750 nan 8.310 nan 0.000 1.222 282 D N 1.582 122.110 120.400 0.214 0.000 2.370 282 D HA 0.188 4.828 4.640 0.001 0.000 0.230 282 D C 0.341 176.692 176.300 0.084 0.000 1.143 282 D CA -0.054 54.023 54.000 0.128 0.000 0.834 282 D CB -0.304 40.569 40.800 0.121 0.000 0.944 282 D HN 0.353 nan 8.370 nan 0.000 0.504 283 R N 0.054 120.604 120.500 0.084 0.000 2.543 283 R HA 0.358 4.699 4.340 0.001 0.000 0.277 283 R C -0.361 175.944 176.300 0.008 0.000 1.074 283 R CA -0.505 55.605 56.100 0.017 0.000 1.076 283 R CB 1.390 31.716 30.300 0.043 0.000 0.993 283 R HN -0.026 nan 8.270 nan 0.000 0.459 284 V N 5.499 125.415 119.914 0.004 0.000 2.432 284 V HA 0.192 4.313 4.120 0.001 0.000 0.271 284 V C 0.411 176.530 176.094 0.043 0.000 1.046 284 V CA -0.241 62.066 62.300 0.012 0.000 0.945 284 V CB 0.987 32.813 31.823 0.006 0.000 0.992 284 V HN 0.553 nan 8.190 nan 0.000 0.471 285 I N 6.287 126.873 120.570 0.027 0.000 2.331 285 I HA 0.439 4.609 4.170 0.001 0.000 0.292 285 I C 0.535 176.702 176.117 0.083 0.000 0.998 285 I CA -0.144 61.194 61.300 0.063 0.000 1.267 285 I CB 0.788 38.764 38.000 -0.040 0.000 1.386 285 I HN 0.513 nan 8.210 nan 0.000 0.476 286 R N 4.496 125.077 120.500 0.134 0.000 2.668 286 R HA 0.829 5.170 4.340 0.001 0.000 0.279 286 R C -0.715 175.671 176.300 0.144 0.000 0.976 286 R CA -0.836 55.319 56.100 0.091 0.000 0.978 286 R CB 1.957 32.279 30.300 0.038 0.000 1.133 286 R HN 0.690 nan 8.270 nan 0.000 0.484 287 A N 0.783 123.603 122.820 0.000 0.000 2.350 287 A HA 0.605 4.925 4.320 0.001 0.000 0.324 287 A C 0.110 177.531 177.584 -0.271 0.000 1.118 287 A CA -0.589 51.310 52.037 -0.229 0.000 0.783 287 A CB 1.595 20.227 19.000 -0.613 0.000 1.236 287 A HN 0.829 nan 8.150 nan 0.000 0.457 288 A N 1.605 124.201 122.820 -0.373 0.000 2.411 288 A HA 0.573 4.894 4.320 0.001 0.000 0.251 288 A C -0.003 177.630 177.584 0.081 0.000 1.317 288 A CA 0.102 51.956 52.037 -0.306 0.000 0.904 288 A CB -0.980 17.459 19.000 -0.935 0.000 0.993 288 A HN 1.492 nan 8.150 nan 0.000 0.504 289 F N -4.076 115.886 119.950 0.020 0.000 2.668 289 F HA 0.668 5.196 4.527 0.000 0.000 0.309 289 F C -0.636 175.067 175.800 -0.161 0.000 1.117 289 F CA -1.207 56.760 58.000 -0.056 0.000 0.951 289 F CB 0.664 39.563 39.000 -0.169 0.000 1.323 289 F HN -0.042 nan 8.300 nan 0.000 0.451 290 Q N 0.000 119.624 119.800 -0.294 0.000 2.315 290 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 290 Q CA 0.000 55.557 55.803 -0.410 0.000 1.022 290 Q CB 0.000 28.408 28.738 -0.550 0.000 1.108 290 Q HN 0.000 nan 8.270 nan 0.000 0.481