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 1pa3_1_A DATA FIRST_RESID 5 DATA SEQUENCE IVLYYFDARG KAELIRLIFA YLGIEYTDKR FGVNGDAFVE FKNFKKEKDT DATA SEQUENCE PFEQVPILQI GDLILAQSQA IVRYLSKKYN ICGESELNEF YADMIFCGVQ DATA SEQUENCE DIHYKFNNTN LFKQNETTFL NEDLPKWSGY FEKLLKKNHX XXXXXKYYFV DATA SEQUENCE GNNLTYADLA VFNLYDDIET KYPSSLKNFP LLKAHNEFIS NLPNIKNYIT DATA SEQUENCE NR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.112 176.117 -0.009 0.000 1.063 5 I CA 0.000 61.288 61.300 -0.019 0.000 1.566 5 I CB 0.000 37.922 38.000 -0.130 0.000 1.214 6 V N 5.830 125.749 119.914 0.007 0.000 2.588 6 V HA 0.534 3.715 4.120 -1.566 0.000 0.304 6 V C -0.798 175.229 176.094 -0.111 0.000 1.042 6 V CA -0.689 61.551 62.300 -0.101 0.000 0.877 6 V CB 2.365 34.053 31.823 -0.225 0.000 0.996 6 V HN 0.471 nan 8.190 nan 0.000 0.425 7 L N 5.829 126.983 121.223 -0.115 0.000 2.305 7 L HA 0.633 4.034 4.340 -1.566 0.000 0.284 7 L C -1.328 175.357 176.870 -0.309 0.000 1.013 7 L CA -0.148 54.666 54.840 -0.043 0.000 0.819 7 L CB 1.012 43.180 42.059 0.182 0.000 1.227 7 L HN 0.552 nan 8.230 nan 0.000 0.417 8 Y N 5.764 126.011 120.300 -0.088 0.000 2.331 8 Y HA 0.602 4.211 4.550 -1.568 0.000 0.338 8 Y C -0.498 175.181 175.900 -0.369 0.000 0.992 8 Y CA -0.083 57.767 58.100 -0.416 0.000 1.121 8 Y CB 1.345 39.450 38.460 -0.592 0.000 1.184 8 Y HN 0.661 nan 8.280 nan 0.000 0.469 9 Y N 1.152 121.032 120.300 -0.700 0.000 2.818 9 Y HA 0.429 4.036 4.550 -1.572 0.000 0.341 9 Y C -1.451 174.036 175.900 -0.688 0.000 1.283 9 Y CA -1.830 55.965 58.100 -0.508 0.000 1.075 9 Y CB 1.166 39.523 38.460 -0.171 0.000 1.370 9 Y HN 0.420 nan 8.280 nan 0.000 0.448 10 F N 1.573 120.958 119.950 -0.942 0.000 2.378 10 F HA 0.147 3.735 4.527 -1.565 0.000 0.319 10 F C 0.615 176.228 175.800 -0.312 0.000 1.155 10 F CA -0.012 57.649 58.000 -0.565 0.000 1.157 10 F CB 0.352 38.956 39.000 -0.659 0.000 1.252 10 F HN 0.387 nan 8.300 nan 0.000 0.550 11 D N 1.644 122.048 120.400 0.007 0.000 2.597 11 D HA 0.400 4.101 4.640 -1.566 0.000 0.228 11 D C -0.662 175.676 176.300 0.062 0.000 1.120 11 D CA 0.370 54.386 54.000 0.028 0.000 1.083 11 D CB -0.580 40.234 40.800 0.024 0.000 1.116 11 D HN 0.633 nan 8.370 nan 0.000 0.487 12 A N 2.842 125.736 122.820 0.123 0.000 2.564 12 A HA 0.518 3.899 4.320 -1.566 0.000 0.291 12 A C 0.662 178.402 177.584 0.261 0.000 1.102 12 A CA -0.774 51.351 52.037 0.147 0.000 0.660 12 A CB 1.019 20.073 19.000 0.090 0.000 1.283 12 A HN 0.275 nan 8.150 nan 0.000 0.430 13 R N 0.120 120.745 120.500 0.208 0.000 2.056 13 R HA 0.357 3.758 4.340 -1.566 0.000 0.220 13 R C 1.728 178.160 176.300 0.220 0.000 1.187 13 R CA 1.203 57.421 56.100 0.197 0.000 0.932 13 R CB -0.756 29.636 30.300 0.153 0.000 0.821 13 R HN 1.767 nan 8.270 nan 0.000 0.449 14 G N 1.308 110.225 108.800 0.196 0.000 2.634 14 G HA2 -0.407 2.614 3.960 -1.566 0.000 0.309 14 G HA3 -0.407 2.614 3.960 -1.566 0.000 0.309 14 G C 0.341 175.251 174.900 0.016 0.000 1.265 14 G CA 0.882 46.076 45.100 0.156 0.000 0.998 14 G HN 0.392 nan 8.290 nan 0.000 0.551 15 K N 1.251 121.595 120.400 -0.093 0.000 2.458 15 K HA 0.477 3.858 4.320 -1.566 0.000 0.194 15 K C 2.097 178.494 176.600 -0.339 0.000 1.024 15 K CA 0.708 56.890 56.287 -0.174 0.000 1.108 15 K CB 0.213 32.646 32.500 -0.111 0.000 0.846 15 K HN 0.571 nan 8.250 nan 0.000 0.518 16 A N 0.217 122.717 122.820 -0.533 0.000 2.343 16 A HA 0.039 3.420 4.320 -1.566 0.000 0.223 16 A C 1.696 179.182 177.584 -0.163 0.000 1.214 16 A CA 0.146 51.905 52.037 -0.463 0.000 0.900 16 A CB 0.204 18.744 19.000 -0.765 0.000 0.942 16 A HN 0.080 nan 8.150 nan 0.000 0.507 17 E N 0.011 120.181 120.200 -0.049 0.000 2.106 17 E HA -0.138 3.272 4.350 -1.566 0.000 0.192 17 E C 1.709 178.308 176.600 -0.001 0.000 0.984 17 E CA 0.971 57.398 56.400 0.044 0.000 0.806 17 E CB -0.276 29.497 29.700 0.122 0.000 0.750 17 E HN 0.419 nan 8.360 nan 0.000 0.458 18 L N 0.022 121.243 121.223 -0.003 0.000 2.131 18 L HA -0.098 3.303 4.340 -1.566 0.000 0.210 18 L C 1.710 178.489 176.870 -0.152 0.000 1.092 18 L CA 1.416 56.243 54.840 -0.021 0.000 0.759 18 L CB -0.428 41.661 42.059 0.051 0.000 0.903 18 L HN 0.162 nan 8.230 nan 0.000 0.435 19 I N -0.593 119.846 120.570 -0.218 0.000 2.353 19 I HA -0.183 3.047 4.170 -1.566 0.000 0.248 19 I C 2.581 178.385 176.117 -0.523 0.000 1.119 19 I CA 1.194 62.237 61.300 -0.428 0.000 1.417 19 I CB -0.596 37.169 38.000 -0.393 0.000 1.078 19 I HN 0.155 nan 8.210 nan 0.000 0.421 20 R N -0.005 120.327 120.500 -0.279 0.000 2.115 20 R HA -0.040 3.361 4.340 -1.566 0.000 0.230 20 R C 2.204 178.269 176.300 -0.392 0.000 1.111 20 R CA 1.028 56.996 56.100 -0.220 0.000 0.976 20 R CB -0.349 29.926 30.300 -0.042 0.000 0.870 20 R HN 0.337 nan 8.270 nan 0.000 0.445 21 L N 0.174 121.198 121.223 -0.332 0.000 2.109 21 L HA -0.132 3.269 4.340 -1.566 0.000 0.207 21 L C 2.192 178.951 176.870 -0.184 0.000 1.086 21 L CA 0.635 55.306 54.840 -0.281 0.000 0.760 21 L CB -0.257 41.746 42.059 -0.092 0.000 0.910 21 L HN 0.165 nan 8.230 nan 0.000 0.437 22 I N -0.382 120.046 120.570 -0.236 0.000 2.113 22 I HA -0.289 2.942 4.170 -1.566 0.000 0.238 22 I C 2.577 178.606 176.117 -0.146 0.000 1.070 22 I CA 1.775 62.953 61.300 -0.202 0.000 1.332 22 I CB -1.009 36.771 38.000 -0.367 0.000 1.044 22 I HN 0.122 nan 8.210 nan 0.000 0.402 23 F N 1.382 121.185 119.950 -0.245 0.000 2.154 23 F HA -0.205 3.384 4.527 -1.562 0.000 0.301 23 F C 2.632 178.326 175.800 -0.177 0.000 1.087 23 F CA 1.177 59.005 58.000 -0.286 0.000 1.274 23 F CB -1.423 37.262 39.000 -0.525 0.000 1.009 23 F HN 0.063 nan 8.300 nan 0.000 0.485 24 A N -0.755 122.069 122.820 0.006 0.000 1.855 24 A HA -0.223 3.158 4.320 -1.566 0.000 0.215 24 A C 2.126 179.709 177.584 -0.001 0.000 1.191 24 A CA 1.392 53.421 52.037 -0.015 0.000 0.613 24 A CB -1.586 17.317 19.000 -0.160 0.000 0.829 24 A HN 0.407 nan 8.150 nan 0.000 0.442 25 Y N 0.907 121.139 120.300 -0.113 0.000 2.040 25 Y HA -0.256 3.356 4.550 -1.564 0.000 0.275 25 Y C 1.883 177.734 175.900 -0.083 0.000 1.171 25 Y CA 2.217 60.255 58.100 -0.103 0.000 1.123 25 Y CB -0.611 37.779 38.460 -0.118 0.000 0.963 25 Y HN 0.199 nan 8.280 nan 0.000 0.493 26 L N -0.187 120.891 121.223 -0.241 0.000 2.456 26 L HA 0.018 3.419 4.340 -1.566 0.000 0.224 26 L C 1.900 178.621 176.870 -0.249 0.000 1.148 26 L CA 0.877 55.515 54.840 -0.337 0.000 0.825 26 L CB -1.034 40.875 42.059 -0.250 0.000 0.937 26 L HN 0.617 nan 8.230 nan 0.000 0.450 27 G N 0.948 109.657 108.800 -0.152 0.000 2.160 27 G HA2 -0.288 2.733 3.960 -1.566 0.000 0.251 27 G HA3 -0.288 2.733 3.960 -1.566 0.000 0.251 27 G C 0.316 175.167 174.900 -0.083 0.000 1.008 27 G CA 0.384 45.426 45.100 -0.097 0.000 0.724 27 G HN 0.322 nan 8.290 nan 0.000 0.514 28 I N 0.649 121.161 120.570 -0.096 0.000 2.428 28 I HA 0.578 3.809 4.170 -1.566 0.000 0.289 28 I C 0.561 176.628 176.117 -0.084 0.000 1.019 28 I CA -0.713 60.511 61.300 -0.126 0.000 1.351 28 I CB 0.812 38.680 38.000 -0.220 0.000 1.412 28 I HN 0.503 nan 8.210 nan 0.000 0.513 29 E N 7.860 128.020 120.200 -0.067 0.000 2.374 29 E HA 0.455 3.866 4.350 -1.566 0.000 0.260 29 E C -1.555 175.037 176.600 -0.014 0.000 1.101 29 E CA -0.331 56.056 56.400 -0.021 0.000 0.907 29 E CB 1.100 30.765 29.700 -0.059 0.000 1.014 29 E HN 0.654 nan 8.360 nan 0.000 0.427 30 Y N -2.038 118.098 120.300 -0.275 0.000 2.774 30 Y HA 0.356 3.967 4.550 -1.565 0.000 0.346 30 Y C -1.479 174.301 175.900 -0.201 0.000 1.222 30 Y CA -1.338 56.578 58.100 -0.306 0.000 1.088 30 Y CB 0.654 38.784 38.460 -0.552 0.000 1.354 30 Y HN 0.390 nan 8.280 nan 0.000 0.455 31 T N 2.390 116.775 114.554 -0.282 0.000 2.744 31 T HA 0.245 3.656 4.350 -1.566 0.000 0.291 31 T C -1.101 173.404 174.700 -0.326 0.000 0.957 31 T CA -0.207 61.690 62.100 -0.339 0.000 1.002 31 T CB 0.500 69.248 68.868 -0.201 0.000 0.919 31 T HN 0.600 nan 8.240 nan 0.000 0.468 32 D N 3.023 123.177 120.400 -0.409 0.000 2.500 32 D HA 0.192 3.892 4.640 -1.566 0.000 0.219 32 D C -0.149 176.035 176.300 -0.193 0.000 1.137 32 D CA -0.619 53.262 54.000 -0.197 0.000 0.946 32 D CB 0.287 40.984 40.800 -0.171 0.000 1.022 32 D HN 0.071 nan 8.370 nan 0.000 0.518 33 K N 2.341 122.570 120.400 -0.286 0.000 2.316 33 K HA 0.292 3.673 4.320 -1.566 0.000 0.289 33 K C -0.252 176.129 176.600 -0.365 0.000 1.070 33 K CA -0.188 55.912 56.287 -0.312 0.000 0.928 33 K CB 0.372 32.612 32.500 -0.433 0.000 1.039 33 K HN 0.252 nan 8.250 nan 0.000 0.480 34 R N 4.023 124.364 120.500 -0.265 0.000 2.393 34 R HA 0.331 3.732 4.340 -1.566 0.000 0.315 34 R C -0.464 175.698 176.300 -0.230 0.000 0.952 34 R CA -0.617 55.309 56.100 -0.290 0.000 0.842 34 R CB 0.971 31.203 30.300 -0.114 0.000 1.163 34 R HN 0.445 nan 8.270 nan 0.000 0.450 35 F N 1.007 120.793 119.950 -0.273 0.000 2.506 35 F HA 0.162 3.747 4.527 -1.569 0.000 0.351 35 F C 1.753 177.459 175.800 -0.157 0.000 1.136 35 F CA 0.540 58.357 58.000 -0.306 0.000 1.298 35 F CB 0.888 39.464 39.000 -0.708 0.000 1.145 35 F HN 0.867 nan 8.300 nan 0.000 0.593 36 G N 1.610 110.484 108.800 0.123 0.000 2.198 36 G HA2 -0.268 2.753 3.960 -1.566 0.000 0.260 36 G HA3 -0.268 2.753 3.960 -1.566 0.000 0.260 36 G C 0.568 175.503 174.900 0.058 0.000 1.025 36 G CA 0.291 45.441 45.100 0.084 0.000 0.769 36 G HN 0.550 nan 8.290 nan 0.000 0.507 37 V N -0.480 119.460 119.914 0.044 0.000 2.453 37 V HA -0.099 3.081 4.120 -1.566 0.000 0.247 37 V C 2.204 178.315 176.094 0.029 0.000 1.048 37 V CA 2.334 64.650 62.300 0.026 0.000 1.049 37 V CB -0.181 31.649 31.823 0.011 0.000 0.672 37 V HN 0.604 nan 8.190 nan 0.000 0.457 38 N N -0.741 117.980 118.700 0.036 0.000 2.677 38 N HA 0.137 3.937 4.740 -1.566 0.000 0.242 38 N C 1.107 176.642 175.510 0.041 0.000 1.044 38 N CA 0.885 53.955 53.050 0.033 0.000 0.934 38 N CB 0.048 38.552 38.487 0.028 0.000 1.595 38 N HN 0.424 nan 8.380 nan 0.000 0.459 39 G N 0.579 109.408 108.800 0.048 0.000 2.588 39 G HA2 0.109 3.129 3.960 -1.566 0.000 0.278 39 G HA3 0.109 3.129 3.960 -1.566 0.000 0.278 39 G C -0.667 174.272 174.900 0.066 0.000 1.307 39 G CA -0.073 45.059 45.100 0.053 0.000 1.016 39 G HN 0.107 nan 8.290 nan 0.000 0.503 40 D N -0.788 119.657 120.400 0.075 0.000 2.383 40 D HA 0.406 4.107 4.640 -1.566 0.000 0.252 40 D C 1.297 177.659 176.300 0.104 0.000 1.166 40 D CA 0.484 54.551 54.000 0.112 0.000 0.879 40 D CB 1.293 42.169 40.800 0.127 0.000 1.164 40 D HN 0.342 nan 8.370 nan 0.000 0.462 41 A N 3.581 126.460 122.820 0.099 0.000 1.865 41 A HA -0.180 3.200 4.320 -1.566 0.000 0.217 41 A C 1.833 179.386 177.584 -0.052 0.000 1.191 41 A CA 1.161 53.205 52.037 0.010 0.000 0.623 41 A CB -0.887 18.099 19.000 -0.024 0.000 0.826 41 A HN 0.721 nan 8.150 nan 0.000 0.444 42 F N -0.214 119.886 119.950 0.249 0.000 2.269 42 F HA -0.104 3.481 4.527 -1.570 0.000 0.301 42 F C 2.245 178.109 175.800 0.107 0.000 1.082 42 F CA 1.138 59.288 58.000 0.250 0.000 1.360 42 F CB -0.458 38.645 39.000 0.172 0.000 1.041 42 F HN 0.032 nan 8.300 nan 0.000 0.512 43 V N -0.402 119.619 119.914 0.178 0.000 2.407 43 V HA -0.186 2.994 4.120 -1.566 0.000 0.245 43 V C 2.156 178.237 176.094 -0.022 0.000 1.041 43 V CA 1.578 63.921 62.300 0.072 0.000 1.040 43 V CB -0.515 31.347 31.823 0.066 0.000 0.671 43 V HN 0.263 nan 8.190 nan 0.000 0.455 44 E N -0.443 119.719 120.200 -0.065 0.000 2.110 44 E HA -0.234 3.177 4.350 -1.566 0.000 0.193 44 E C 2.020 178.334 176.600 -0.477 0.000 0.988 44 E CA 1.596 57.886 56.400 -0.183 0.000 0.804 44 E CB -0.165 29.457 29.700 -0.129 0.000 0.745 44 E HN 0.695 nan 8.360 nan 0.000 0.458 45 F N 1.571 121.070 119.950 -0.752 0.000 2.128 45 F HA -0.165 3.423 4.527 -1.566 0.000 0.295 45 F C 2.463 178.086 175.800 -0.295 0.000 1.100 45 F CA 1.040 58.515 58.000 -0.874 0.000 1.260 45 F CB 0.141 38.832 39.000 -0.515 0.000 1.009 45 F HN -0.185 nan 8.300 nan 0.000 0.476 46 K N 0.471 120.717 120.400 -0.256 0.000 2.211 46 K HA -0.202 3.179 4.320 -1.566 0.000 0.204 46 K C 1.434 177.914 176.600 -0.200 0.000 1.047 46 K CA 1.787 57.910 56.287 -0.274 0.000 0.935 46 K CB -0.150 32.287 32.500 -0.104 0.000 0.728 46 K HN 0.297 nan 8.250 nan 0.000 0.452 47 N N -0.424 118.194 118.700 -0.137 0.000 2.415 47 N HA -0.080 3.721 4.740 -1.566 0.000 0.176 47 N C 1.371 176.846 175.510 -0.057 0.000 1.042 47 N CA 0.544 53.544 53.050 -0.084 0.000 0.902 47 N CB -0.018 38.443 38.487 -0.042 0.000 0.986 47 N HN 0.211 nan 8.380 nan 0.000 0.447 48 F N 2.547 122.361 119.950 -0.228 0.000 2.206 48 F HA 0.020 3.607 4.527 -1.567 0.000 0.298 48 F C 1.971 177.679 175.800 -0.152 0.000 1.090 48 F CA 1.113 59.016 58.000 -0.162 0.000 1.323 48 F CB 0.156 39.074 39.000 -0.137 0.000 1.028 48 F HN -0.185 nan 8.300 nan 0.000 0.492 49 K N 0.330 120.606 120.400 -0.208 0.000 2.280 49 K HA -0.144 3.237 4.320 -1.566 0.000 0.202 49 K C 1.900 178.340 176.600 -0.267 0.000 1.047 49 K CA 1.144 57.260 56.287 -0.286 0.000 0.942 49 K CB -0.055 32.266 32.500 -0.298 0.000 0.739 49 K HN 0.338 nan 8.250 nan 0.000 0.457 50 K N 1.182 121.450 120.400 -0.220 0.000 1.991 50 K HA -0.092 3.288 4.320 -1.566 0.000 0.208 50 K C 1.833 178.322 176.600 -0.184 0.000 1.038 50 K CA 1.218 57.405 56.287 -0.167 0.000 0.943 50 K CB 0.035 32.463 32.500 -0.119 0.000 0.736 50 K HN 0.061 nan 8.250 nan 0.000 0.440 51 E N 0.542 120.630 120.200 -0.186 0.000 2.396 51 E HA -0.123 3.287 4.350 -1.566 0.000 0.200 51 E C -0.255 176.187 176.600 -0.263 0.000 1.023 51 E CA 0.947 57.241 56.400 -0.177 0.000 0.857 51 E CB 0.142 29.770 29.700 -0.121 0.000 0.775 51 E HN -0.064 nan 8.360 nan 0.000 0.525 52 K N 0.545 120.693 120.400 -0.420 0.000 2.443 52 K HA 0.141 3.522 4.320 -1.566 0.000 0.252 52 K C -1.495 174.881 176.600 -0.373 0.000 0.933 52 K CA -0.653 55.340 56.287 -0.489 0.000 0.792 52 K CB 1.764 33.700 32.500 -0.940 0.000 1.185 52 K HN -0.197 nan 8.250 nan 0.000 0.425 53 D N 2.309 122.561 120.400 -0.246 0.000 2.453 53 D HA 0.060 3.761 4.640 -1.566 0.000 0.223 53 D C -0.753 175.453 176.300 -0.157 0.000 1.183 53 D CA -0.125 53.771 54.000 -0.173 0.000 0.933 53 D CB 0.165 40.889 40.800 -0.126 0.000 1.038 53 D HN 0.509 nan 8.370 nan 0.000 0.513 54 T N 1.740 116.209 114.554 -0.141 0.000 2.882 54 T HA 0.429 3.840 4.350 -1.566 0.000 0.287 54 T C -1.475 173.157 174.700 -0.114 0.000 0.992 54 T CA -1.470 60.585 62.100 -0.074 0.000 1.076 54 T CB 1.614 70.506 68.868 0.039 0.000 0.961 54 T HN 0.046 nan 8.240 nan 0.000 0.490 55 P HA 0.079 nan 4.420 nan 0.000 0.214 55 P C 0.349 177.332 177.300 -0.530 0.000 1.162 55 P CA 1.073 63.863 63.100 -0.517 0.000 0.879 55 P CB 0.008 31.209 31.700 -0.833 0.000 0.786 56 F N -1.470 118.528 119.950 0.080 0.000 2.791 56 F HA 0.256 3.854 4.527 -1.548 0.000 0.308 56 F C 0.263 176.140 175.800 0.128 0.000 1.138 56 F CA -0.551 57.504 58.000 0.092 0.000 1.294 56 F CB -0.267 38.790 39.000 0.096 0.000 0.975 56 F HN -0.218 nan 8.300 nan 0.000 0.512 57 E N 1.913 122.254 120.200 0.234 0.000 2.328 57 E HA -0.265 3.146 4.350 -1.566 0.000 0.233 57 E C -0.274 176.575 176.600 0.415 0.000 1.219 57 E CA 0.607 57.150 56.400 0.237 0.000 0.717 57 E CB -1.214 28.577 29.700 0.150 0.000 1.210 57 E HN 0.727 nan 8.360 nan 0.000 0.381 58 Q N -1.776 118.301 119.800 0.462 0.000 2.377 58 Q HA 0.635 4.035 4.340 -1.566 0.000 0.279 58 Q C -0.343 175.928 176.000 0.453 0.000 1.049 58 Q CA -0.992 55.117 55.803 0.510 0.000 0.825 58 Q CB 2.001 30.970 28.738 0.385 0.000 1.401 58 Q HN 0.059 nan 8.270 nan 0.000 0.404 59 V N -2.075 118.081 119.914 0.403 0.000 3.096 59 V HA 0.707 3.888 4.120 -1.566 0.000 0.319 59 V C -2.303 174.034 176.094 0.404 0.000 1.082 59 V CA -2.274 60.253 62.300 0.378 0.000 1.022 59 V CB 0.748 32.736 31.823 0.275 0.000 1.103 59 V HN 0.823 nan 8.190 nan 0.000 0.455 60 P HA 0.374 nan 4.420 nan 0.000 0.269 60 P C -1.125 176.313 177.300 0.231 0.000 1.215 60 P CA 0.106 63.333 63.100 0.211 0.000 0.780 60 P CB 0.921 32.591 31.700 -0.050 0.000 0.898 61 I N 2.050 122.786 120.570 0.278 0.000 2.533 61 I HA 0.291 3.522 4.170 -1.566 0.000 0.290 61 I C -0.333 175.984 176.117 0.333 0.000 1.056 61 I CA -0.653 60.847 61.300 0.333 0.000 1.057 61 I CB 1.911 40.212 38.000 0.501 0.000 1.240 61 I HN 0.226 nan 8.210 nan 0.000 0.423 62 L N 6.530 127.898 121.223 0.242 0.000 2.325 62 L HA 0.541 3.942 4.340 -1.566 0.000 0.281 62 L C -0.979 176.019 176.870 0.213 0.000 1.004 62 L CA -0.409 54.559 54.840 0.214 0.000 0.823 62 L CB 1.415 43.573 42.059 0.165 0.000 1.236 62 L HN 0.695 nan 8.230 nan 0.000 0.415 63 Q N 5.565 125.511 119.800 0.243 0.000 2.347 63 Q HA 0.484 3.885 4.340 -1.566 0.000 0.262 63 Q C -1.194 174.889 176.000 0.139 0.000 0.980 63 Q CA -0.497 55.434 55.803 0.213 0.000 0.867 63 Q CB 1.499 30.435 28.738 0.330 0.000 1.242 63 Q HN 0.671 nan 8.270 nan 0.000 0.453 64 I N 4.525 125.158 120.570 0.105 0.000 2.359 64 I HA 0.391 3.621 4.170 -1.566 0.000 0.284 64 I C 0.870 177.031 176.117 0.072 0.000 1.018 64 I CA -0.276 61.078 61.300 0.090 0.000 1.173 64 I CB 0.975 39.040 38.000 0.108 0.000 1.326 64 I HN 0.978 nan 8.210 nan 0.000 0.462 65 G N 5.626 114.466 108.800 0.066 0.000 2.561 65 G HA2 -0.335 2.686 3.960 -1.566 0.000 0.289 65 G HA3 -0.335 2.686 3.960 -1.566 0.000 0.289 65 G C 0.277 175.211 174.900 0.056 0.000 1.169 65 G CA 0.505 45.638 45.100 0.054 0.000 0.980 65 G HN 0.602 nan 8.290 nan 0.000 0.550 66 D N -0.016 120.409 120.400 0.041 0.000 2.342 66 D HA 0.419 4.120 4.640 -1.566 0.000 0.221 66 D C 0.472 176.787 176.300 0.025 0.000 1.101 66 D CA -0.232 53.788 54.000 0.033 0.000 0.837 66 D CB 0.169 40.981 40.800 0.019 0.000 0.938 66 D HN 0.326 nan 8.370 nan 0.000 0.508 67 L N 1.026 122.267 121.223 0.031 0.000 2.292 67 L HA 0.407 3.808 4.340 -1.566 0.000 0.284 67 L C -0.911 175.974 176.870 0.026 0.000 1.065 67 L CA -0.424 54.425 54.840 0.014 0.000 0.806 67 L CB 0.932 42.995 42.059 0.006 0.000 1.175 67 L HN -0.168 nan 8.230 nan 0.000 0.431 68 I N 6.035 126.609 120.570 0.008 0.000 2.330 68 I HA 0.356 3.586 4.170 -1.566 0.000 0.289 68 I C -0.558 175.559 176.117 0.001 0.000 1.001 68 I CA -0.035 61.283 61.300 0.030 0.000 1.193 68 I CB 1.186 39.194 38.000 0.014 0.000 1.345 68 I HN 0.397 nan 8.210 nan 0.000 0.461 69 L N 6.042 127.277 121.223 0.019 0.000 2.309 69 L HA 0.889 4.290 4.340 -1.566 0.000 0.282 69 L C 0.100 177.001 176.870 0.051 0.000 1.036 69 L CA -0.630 54.197 54.840 -0.022 0.000 0.806 69 L CB 1.464 43.468 42.059 -0.092 0.000 1.220 69 L HN 0.652 nan 8.230 nan 0.000 0.429 70 A N 2.609 125.460 122.820 0.051 0.000 2.423 70 A HA 0.749 4.130 4.320 -1.566 0.000 0.304 70 A C -1.112 176.556 177.584 0.139 0.000 1.104 70 A CA -0.397 51.711 52.037 0.118 0.000 0.757 70 A CB 1.780 20.851 19.000 0.118 0.000 1.313 70 A HN 0.666 nan 8.150 nan 0.000 0.423 71 Q N 0.244 120.148 119.800 0.174 0.000 2.222 71 Q HA -0.137 3.264 4.340 -1.566 0.000 0.308 71 Q C 1.093 177.157 176.000 0.106 0.000 1.111 71 Q CA 0.757 56.656 55.803 0.159 0.000 0.691 71 Q CB -1.983 26.867 28.738 0.186 0.000 0.871 71 Q HN 1.618 nan 8.270 nan 0.000 0.323 72 S N 0.908 116.657 115.700 0.082 0.000 2.393 72 S HA -0.393 3.138 4.470 -1.566 0.000 0.235 72 S C 1.515 176.173 174.600 0.095 0.000 1.061 72 S CA 1.962 60.191 58.200 0.048 0.000 1.129 72 S CB -0.172 63.040 63.200 0.019 0.000 1.011 72 S HN 0.678 nan 8.310 nan 0.000 0.436 73 Q N 1.404 121.295 119.800 0.151 0.000 2.045 73 Q HA -0.153 3.247 4.340 -1.566 0.000 0.206 73 Q C 2.484 178.590 176.000 0.177 0.000 0.991 73 Q CA 1.785 57.745 55.803 0.261 0.000 0.851 73 Q CB -0.650 28.208 28.738 0.200 0.000 0.911 73 Q HN 0.760 nan 8.270 nan 0.000 0.418 74 A N 0.226 123.120 122.820 0.124 0.000 1.933 74 A HA -0.170 3.210 4.320 -1.566 0.000 0.218 74 A C 1.951 179.576 177.584 0.068 0.000 1.175 74 A CA 1.297 53.391 52.037 0.094 0.000 0.628 74 A CB -0.609 18.448 19.000 0.094 0.000 0.814 74 A HN 0.476 nan 8.150 nan 0.000 0.444 75 I N -0.168 120.432 120.570 0.049 0.000 2.202 75 I HA -0.207 3.023 4.170 -1.566 0.000 0.242 75 I C 2.563 178.678 176.117 -0.003 0.000 1.091 75 I CA 1.491 62.810 61.300 0.032 0.000 1.368 75 I CB -0.254 37.750 38.000 0.006 0.000 1.058 75 I HN 0.333 nan 8.210 nan 0.000 0.410 76 V N 0.021 119.881 119.914 -0.089 0.000 2.515 76 V HA -0.206 2.975 4.120 -1.566 0.000 0.250 76 V C 2.460 178.328 176.094 -0.377 0.000 1.058 76 V CA 1.491 63.641 62.300 -0.250 0.000 1.064 76 V CB -0.664 30.959 31.823 -0.334 0.000 0.675 76 V HN 0.322 nan 8.190 nan 0.000 0.461 77 R N -1.279 119.042 120.500 -0.299 0.000 2.092 77 R HA -0.103 3.297 4.340 -1.566 0.000 0.231 77 R C 2.244 178.434 176.300 -0.183 0.000 1.119 77 R CA 1.999 57.886 56.100 -0.356 0.000 0.970 77 R CB -0.606 29.611 30.300 -0.138 0.000 0.864 77 R HN 0.764 nan 8.270 nan 0.000 0.440 78 Y N 1.227 121.433 120.300 -0.157 0.000 2.070 78 Y HA -0.259 3.351 4.550 -1.567 0.000 0.279 78 Y C 1.966 177.812 175.900 -0.091 0.000 1.134 78 Y CA 1.365 59.408 58.100 -0.094 0.000 1.113 78 Y CB -0.311 38.122 38.460 -0.045 0.000 0.981 78 Y HN -0.122 nan 8.280 nan 0.000 0.487 79 L N 0.245 121.462 121.223 -0.010 0.000 2.043 79 L HA -0.276 3.125 4.340 -1.566 0.000 0.212 79 L C 2.574 179.407 176.870 -0.060 0.000 1.075 79 L CA 2.117 56.955 54.840 -0.003 0.000 0.752 79 L CB -1.586 40.479 42.059 0.009 0.000 0.891 79 L HN 0.264 nan 8.230 nan 0.000 0.432 80 S N -1.034 114.554 115.700 -0.187 0.000 2.382 80 S HA -0.176 3.355 4.470 -1.566 0.000 0.228 80 S C 1.927 176.444 174.600 -0.139 0.000 1.027 80 S CA 1.112 59.203 58.200 -0.182 0.000 0.991 80 S CB -0.082 62.846 63.200 -0.453 0.000 0.823 80 S HN 0.439 nan 8.310 nan 0.000 0.469 81 K N 1.018 121.293 120.400 -0.208 0.000 2.062 81 K HA 0.009 3.389 4.320 -1.566 0.000 0.205 81 K C 2.244 178.695 176.600 -0.247 0.000 1.051 81 K CA 0.855 57.033 56.287 -0.181 0.000 0.941 81 K CB -0.122 32.272 32.500 -0.178 0.000 0.719 81 K HN 0.158 nan 8.250 nan 0.000 0.440 82 K N 0.084 120.233 120.400 -0.419 0.000 2.147 82 K HA -0.131 3.250 4.320 -1.566 0.000 0.205 82 K C 0.624 176.833 176.600 -0.652 0.000 1.049 82 K CA 1.364 57.286 56.287 -0.608 0.000 0.936 82 K CB 0.127 32.084 32.500 -0.906 0.000 0.722 82 K HN 0.163 nan 8.250 nan 0.000 0.446 83 Y N 0.951 121.180 120.300 -0.119 0.000 2.720 83 Y HA 0.215 3.825 4.550 -1.567 0.000 0.277 83 Y C -0.385 175.500 175.900 -0.026 0.000 1.144 83 Y CA -0.786 57.280 58.100 -0.057 0.000 1.221 83 Y CB 0.281 38.721 38.460 -0.033 0.000 1.163 83 Y HN 0.067 nan 8.280 nan 0.000 0.537 84 N N 1.407 120.131 118.700 0.039 0.000 2.725 84 N HA -0.215 3.586 4.740 -1.566 0.000 0.251 84 N C -0.225 175.330 175.510 0.076 0.000 1.031 84 N CA 1.421 54.496 53.050 0.042 0.000 0.720 84 N CB -1.688 36.822 38.487 0.038 0.000 0.930 84 N HN 0.725 nan 8.380 nan 0.000 0.543 85 I N -3.729 116.893 120.570 0.087 0.000 3.426 85 I HA 0.332 3.563 4.170 -1.566 0.000 0.329 85 I C 1.017 177.240 176.117 0.176 0.000 1.553 85 I CA -0.750 60.614 61.300 0.107 0.000 1.019 85 I CB 0.292 38.366 38.000 0.122 0.000 1.376 85 I HN 0.185 nan 8.210 nan 0.000 0.525 86 C N -0.822 118.569 119.300 0.151 0.000 3.125 86 C HA 0.885 4.405 4.460 -1.566 0.000 0.284 86 C C 1.014 176.095 174.990 0.152 0.000 1.386 86 C CA -0.135 59.036 59.018 0.255 0.000 1.763 86 C CB -1.080 26.742 27.740 0.136 0.000 2.377 86 C HN 1.131 nan 8.230 nan 0.000 0.620 87 G N 0.988 109.837 108.800 0.083 0.000 2.663 87 G HA2 -0.041 2.979 3.960 -1.566 0.000 0.686 87 G HA3 -0.041 2.979 3.960 -1.566 0.000 0.686 87 G C -0.452 174.471 174.900 0.038 0.000 1.246 87 G CA -0.262 44.868 45.100 0.052 0.000 0.795 87 G HN 0.498 nan 8.290 nan 0.000 0.627 88 E N -0.241 119.975 120.200 0.027 0.000 2.496 88 E HA 0.418 3.829 4.350 -1.566 0.000 0.200 88 E C 0.599 177.211 176.600 0.020 0.000 1.016 88 E CA 0.439 56.850 56.400 0.019 0.000 0.962 88 E CB 0.527 30.233 29.700 0.011 0.000 1.071 88 E HN 0.986 nan 8.360 nan 0.000 0.457 89 S N -1.768 113.947 115.700 0.025 0.000 2.565 89 S HA 0.230 3.761 4.470 -1.566 0.000 0.269 89 S C 0.542 175.151 174.600 0.015 0.000 1.153 89 S CA -0.891 57.320 58.200 0.018 0.000 0.835 89 S CB 1.740 64.951 63.200 0.019 0.000 1.122 89 S HN 0.009 nan 8.310 nan 0.000 0.462 90 E N -0.115 120.087 120.200 0.004 0.000 2.035 90 E HA -0.200 3.211 4.350 -1.566 0.000 0.204 90 E C 1.690 178.283 176.600 -0.010 0.000 1.025 90 E CA 1.777 58.177 56.400 0.001 0.000 0.835 90 E CB -0.279 29.410 29.700 -0.018 0.000 0.764 90 E HN 0.536 nan 8.360 nan 0.000 0.457 91 L N 1.569 122.756 121.223 -0.061 0.000 1.990 91 L HA -0.254 3.146 4.340 -1.566 0.000 0.213 91 L C 1.683 178.417 176.870 -0.227 0.000 1.072 91 L CA 1.942 56.672 54.840 -0.182 0.000 0.755 91 L CB -0.605 41.356 42.059 -0.164 0.000 0.889 91 L HN 0.154 nan 8.230 nan 0.000 0.432 92 N N -1.349 117.320 118.700 -0.051 0.000 2.309 92 N HA -0.213 3.587 4.740 -1.566 0.000 0.182 92 N C 1.686 177.231 175.510 0.058 0.000 1.018 92 N CA 0.872 53.958 53.050 0.059 0.000 0.876 92 N CB -0.045 38.499 38.487 0.096 0.000 0.972 92 N HN 0.483 nan 8.380 nan 0.000 0.434 93 E N 0.613 120.845 120.200 0.054 0.000 2.077 93 E HA -0.200 3.211 4.350 -1.566 0.000 0.193 93 E C 1.653 178.307 176.600 0.090 0.000 0.989 93 E CA 0.784 57.237 56.400 0.089 0.000 0.800 93 E CB -0.025 29.729 29.700 0.090 0.000 0.746 93 E HN 0.317 nan 8.360 nan 0.000 0.452 94 F N 0.201 120.121 119.950 -0.050 0.000 2.113 94 F HA -0.218 3.370 4.527 -1.565 0.000 0.297 94 F C 1.665 177.501 175.800 0.060 0.000 1.103 94 F CA 1.353 59.325 58.000 -0.046 0.000 1.248 94 F CB -0.456 38.436 39.000 -0.181 0.000 0.999 94 F HN 0.068 nan 8.300 nan 0.000 0.475 95 Y N 0.713 120.880 120.300 -0.221 0.000 2.224 95 Y HA -0.092 3.517 4.550 -1.568 0.000 0.289 95 Y C 2.683 178.431 175.900 -0.253 0.000 1.146 95 Y CA 0.660 58.596 58.100 -0.273 0.000 1.182 95 Y CB -1.674 36.786 38.460 -0.000 0.000 0.983 95 Y HN 0.197 nan 8.280 nan 0.000 0.524 96 A N -0.076 122.721 122.820 -0.038 0.000 1.877 96 A HA -0.219 3.162 4.320 -1.566 0.000 0.216 96 A C 2.140 179.587 177.584 -0.230 0.000 1.186 96 A CA 1.940 53.846 52.037 -0.218 0.000 0.620 96 A CB -0.893 17.911 19.000 -0.326 0.000 0.822 96 A HN 0.374 nan 8.150 nan 0.000 0.443 97 D N -0.595 119.756 120.400 -0.082 0.000 2.123 97 D HA -0.201 3.499 4.640 -1.566 0.000 0.196 97 D C 1.927 178.222 176.300 -0.008 0.000 0.992 97 D CA 1.696 55.749 54.000 0.088 0.000 0.833 97 D CB -0.299 40.555 40.800 0.090 0.000 0.954 97 D HN 0.454 nan 8.370 nan 0.000 0.455 98 M N 0.300 119.738 119.600 -0.269 0.000 2.086 98 M HA -0.158 3.383 4.480 -1.566 0.000 0.261 98 M C 2.391 178.665 176.300 -0.044 0.000 1.067 98 M CA 1.552 56.710 55.300 -0.237 0.000 1.116 98 M CB -0.248 32.079 32.600 -0.455 0.000 1.348 98 M HN 0.207 nan 8.290 nan 0.000 0.407 99 I N -1.102 119.447 120.570 -0.034 0.000 2.394 99 I HA -0.211 3.020 4.170 -1.566 0.000 0.251 99 I C 2.164 178.344 176.117 0.105 0.000 1.136 99 I CA 1.237 62.560 61.300 0.038 0.000 1.425 99 I CB -0.657 37.287 38.000 -0.092 0.000 1.079 99 I HN 0.266 nan 8.210 nan 0.000 0.425 100 F N 2.081 121.974 119.950 -0.096 0.000 2.134 100 F HA -0.208 3.396 4.527 -1.537 0.000 0.299 100 F C 2.361 178.190 175.800 0.048 0.000 1.097 100 F CA 1.427 59.410 58.000 -0.028 0.000 1.264 100 F CB -0.891 38.137 39.000 0.048 0.000 1.001 100 F HN 0.227 nan 8.300 nan 0.000 0.479 101 C N 0.398 119.689 119.300 -0.015 0.000 2.419 101 C HA -0.039 3.482 4.460 -1.566 0.000 0.281 101 C C 3.073 178.053 174.990 -0.016 0.000 1.336 101 C CA 1.070 60.030 59.018 -0.096 0.000 1.770 101 C CB -1.955 25.785 27.740 0.001 0.000 1.929 101 C HN 0.689 nan 8.230 nan 0.000 0.509 102 G N 0.251 109.118 108.800 0.111 0.000 2.394 102 G HA2 -0.111 2.910 3.960 -1.566 0.000 0.215 102 G HA3 -0.111 2.910 3.960 -1.566 0.000 0.215 102 G C 1.660 176.684 174.900 0.207 0.000 1.165 102 G CA 1.087 46.368 45.100 0.302 0.000 0.784 102 G HN 0.385 nan 8.290 nan 0.000 0.535 103 V N 0.827 120.839 119.914 0.162 0.000 2.392 103 V HA -0.213 2.968 4.120 -1.566 0.000 0.249 103 V C 3.004 179.060 176.094 -0.064 0.000 1.059 103 V CA 1.850 64.182 62.300 0.053 0.000 1.051 103 V CB -0.368 31.454 31.823 -0.002 0.000 0.658 103 V HN 0.340 nan 8.190 nan 0.000 0.455 104 Q N -0.331 119.375 119.800 -0.156 0.000 2.084 104 Q HA -0.240 3.160 4.340 -1.566 0.000 0.202 104 Q C 1.977 177.928 176.000 -0.082 0.000 0.978 104 Q CA 1.945 57.666 55.803 -0.137 0.000 0.844 104 Q CB -0.506 28.079 28.738 -0.255 0.000 0.898 104 Q HN 0.683 nan 8.270 nan 0.000 0.426 105 D N 0.645 120.953 120.400 -0.154 0.000 2.108 105 D HA -0.157 3.544 4.640 -1.566 0.000 0.190 105 D C 1.737 177.872 176.300 -0.276 0.000 0.995 105 D CA 0.964 54.841 54.000 -0.204 0.000 0.834 105 D CB -0.085 40.566 40.800 -0.249 0.000 0.967 105 D HN 0.081 nan 8.370 nan 0.000 0.446 106 I N 0.168 120.374 120.570 -0.607 0.000 2.546 106 I HA -0.190 3.041 4.170 -1.566 0.000 0.255 106 I C 1.861 177.966 176.117 -0.020 0.000 1.163 106 I CA 1.535 62.526 61.300 -0.516 0.000 1.457 106 I CB -0.669 36.794 38.000 -0.894 0.000 1.092 106 I HN 0.263 nan 8.210 nan 0.000 0.434 107 H N -1.255 117.753 119.070 -0.103 0.000 2.423 107 H HA -0.254 3.367 4.556 -1.559 0.000 0.297 107 H C 2.190 177.581 175.328 0.106 0.000 1.075 107 H CA 1.533 57.590 56.048 0.015 0.000 1.342 107 H CB 0.071 29.818 29.762 -0.025 0.000 1.395 107 H HN 0.330 nan 8.280 nan 0.000 0.530 108 Y N 1.424 121.734 120.300 0.017 0.000 2.133 108 Y HA -0.198 4.332 4.550 -0.034 0.000 0.287 108 Y C 2.350 178.215 175.900 -0.059 0.000 1.134 108 Y CA 1.589 59.651 58.100 -0.065 0.000 1.133 108 Y CB -0.081 38.332 38.460 -0.078 0.000 0.987 108 Y HN -0.023 nan 8.280 nan 0.000 0.502 109 K N 0.178 120.673 120.400 0.158 0.000 2.052 109 K HA -0.277 3.103 4.320 -1.566 0.000 0.215 109 K C 1.978 178.470 176.600 -0.180 0.000 1.053 109 K CA 2.248 58.575 56.287 0.066 0.000 0.934 109 K CB -1.168 31.450 32.500 0.196 0.000 0.717 109 K HN 0.486 nan 8.250 nan 0.000 0.450 110 F N 1.218 120.993 119.950 -0.292 0.000 2.065 110 F HA -0.272 3.311 4.527 -1.574 0.000 0.298 110 F C 1.304 176.863 175.800 -0.403 0.000 1.112 110 F CA 1.825 59.476 58.000 -0.582 0.000 1.212 110 F CB -0.285 38.602 39.000 -0.188 0.000 0.975 110 F HN 0.081 nan 8.300 nan 0.000 0.476 111 N N 0.052 118.407 118.700 -0.576 0.000 2.515 111 N HA -0.092 3.708 4.740 -1.566 0.000 0.191 111 N C 0.435 175.592 175.510 -0.587 0.000 1.182 111 N CA 0.364 53.010 53.050 -0.674 0.000 0.879 111 N CB -0.206 38.011 38.487 -0.451 0.000 0.984 111 N HN 0.246 nan 8.380 nan 0.000 0.453 112 N N -0.303 118.073 118.700 -0.540 0.000 2.235 112 N HA 0.023 3.823 4.740 -1.566 0.000 0.231 112 N C -1.101 174.235 175.510 -0.291 0.000 1.177 112 N CA -0.116 52.688 53.050 -0.410 0.000 0.874 112 N CB 0.508 38.751 38.487 -0.406 0.000 1.097 112 N HN 0.058 nan 8.380 nan 0.000 0.518 113 T N -1.367 112.964 114.554 -0.372 0.000 2.807 113 T HA 0.581 3.992 4.350 -1.566 0.000 0.279 113 T C -0.463 174.116 174.700 -0.201 0.000 0.993 113 T CA -0.857 61.087 62.100 -0.260 0.000 0.970 113 T CB 1.286 69.946 68.868 -0.347 0.000 0.950 113 T HN 0.337 nan 8.240 nan 0.000 0.441 114 N N 2.852 121.503 118.700 -0.081 0.000 2.927 114 N HA 0.213 4.014 4.740 -1.566 0.000 0.248 114 N C 0.308 175.842 175.510 0.039 0.000 1.443 114 N CA -1.088 51.947 53.050 -0.025 0.000 0.870 114 N CB 0.884 39.340 38.487 -0.051 0.000 1.444 114 N HN 0.276 nan 8.380 nan 0.000 0.519 115 L N 0.342 121.604 121.223 0.066 0.000 1.978 115 L HA -0.161 3.239 4.340 -1.566 0.000 0.218 115 L C 2.049 178.969 176.870 0.084 0.000 1.075 115 L CA 2.077 56.963 54.840 0.076 0.000 0.767 115 L CB -1.276 40.834 42.059 0.085 0.000 0.890 115 L HN 0.780 nan 8.230 nan 0.000 0.434 116 F N 0.836 120.772 119.950 -0.024 0.000 2.154 116 F HA -0.272 3.314 4.527 -1.570 0.000 0.301 116 F C 2.450 178.235 175.800 -0.024 0.000 1.087 116 F CA 1.808 59.793 58.000 -0.025 0.000 1.274 116 F CB -0.093 38.886 39.000 -0.034 0.000 1.009 116 F HN 0.108 nan 8.300 nan 0.000 0.485 117 K N -0.094 120.356 120.400 0.084 0.000 2.486 117 K HA -0.051 3.329 4.320 -1.566 0.000 0.194 117 K C 0.283 176.856 176.600 -0.046 0.000 1.033 117 K CA 0.587 56.876 56.287 0.004 0.000 1.004 117 K CB -0.106 32.415 32.500 0.035 0.000 0.798 117 K HN 0.334 nan 8.250 nan 0.000 0.495 118 Q N 0.122 119.894 119.800 -0.046 0.000 2.453 118 Q HA -0.233 3.168 4.340 -1.566 0.000 0.294 118 Q C 0.475 176.466 176.000 -0.013 0.000 1.295 118 Q CA 0.336 56.116 55.803 -0.039 0.000 0.853 118 Q CB -1.339 27.358 28.738 -0.069 0.000 1.193 118 Q HN 0.245 nan 8.270 nan 0.000 0.461 119 N N 0.138 118.838 118.700 -0.000 0.000 2.414 119 N HA -0.014 3.787 4.740 -1.566 0.000 0.177 119 N C 0.933 176.462 175.510 0.032 0.000 1.062 119 N CA 0.764 53.822 53.050 0.014 0.000 0.890 119 N CB 0.441 38.926 38.487 -0.003 0.000 1.070 119 N HN 0.422 nan 8.380 nan 0.000 0.454 120 E N -0.017 120.191 120.200 0.013 0.000 2.147 120 E HA -0.210 3.200 4.350 -1.566 0.000 0.199 120 E C 1.678 178.263 176.600 -0.026 0.000 1.005 120 E CA 1.937 58.325 56.400 -0.019 0.000 0.810 120 E CB -0.273 29.419 29.700 -0.012 0.000 0.736 120 E HN 0.538 nan 8.360 nan 0.000 0.460 121 T N -0.253 114.299 114.554 -0.003 0.000 2.701 121 T HA -0.170 3.241 4.350 -1.566 0.000 0.263 121 T C 2.318 177.030 174.700 0.020 0.000 1.040 121 T CA 1.908 64.005 62.100 -0.005 0.000 1.147 121 T CB -1.017 67.850 68.868 -0.000 0.000 0.865 121 T HN 0.296 nan 8.240 nan 0.000 0.426 122 T N -0.970 113.613 114.554 0.048 0.000 3.007 122 T HA 0.008 3.419 4.350 -1.566 0.000 0.270 122 T C 1.521 176.281 174.700 0.100 0.000 1.107 122 T CA 0.628 62.764 62.100 0.061 0.000 1.118 122 T CB -0.775 68.132 68.868 0.066 0.000 0.889 122 T HN 0.382 nan 8.240 nan 0.000 0.506 123 F N 1.242 121.177 119.950 -0.024 0.000 2.164 123 F HA 0.276 3.862 4.527 -1.568 0.000 0.287 123 F C 1.936 177.721 175.800 -0.025 0.000 1.086 123 F CA 0.260 58.257 58.000 -0.006 0.000 1.249 123 F CB -0.418 38.576 39.000 -0.010 0.000 1.059 123 F HN -0.023 nan 8.300 nan 0.000 0.490 124 L N 1.043 122.237 121.223 -0.048 0.000 2.081 124 L HA -0.242 3.159 4.340 -1.566 0.000 0.212 124 L C 1.582 178.374 176.870 -0.130 0.000 1.080 124 L CA 1.762 56.506 54.840 -0.160 0.000 0.754 124 L CB -1.483 40.487 42.059 -0.147 0.000 0.893 124 L HN 0.345 nan 8.230 nan 0.000 0.433 125 N N -1.208 117.446 118.700 -0.076 0.000 2.325 125 N HA -0.009 3.792 4.740 -1.566 0.000 0.182 125 N C 1.259 176.745 175.510 -0.039 0.000 1.088 125 N CA 0.335 53.359 53.050 -0.042 0.000 0.879 125 N CB 0.783 39.260 38.487 -0.018 0.000 0.983 125 N HN 0.486 nan 8.380 nan 0.000 0.471 126 E N -0.098 120.068 120.200 -0.056 0.000 2.905 126 E HA 0.085 3.496 4.350 -1.566 0.000 0.197 126 E C 0.547 177.126 176.600 -0.034 0.000 1.016 126 E CA -0.093 56.290 56.400 -0.028 0.000 1.307 126 E CB 0.345 30.051 29.700 0.011 0.000 1.255 126 E HN -0.045 nan 8.360 nan 0.000 0.527 127 D N 1.590 121.968 120.400 -0.037 0.000 2.097 127 D HA -0.118 3.583 4.640 -1.566 0.000 0.197 127 D C 2.002 178.279 176.300 -0.038 0.000 0.984 127 D CA 0.665 54.698 54.000 0.055 0.000 0.826 127 D CB -0.048 40.828 40.800 0.127 0.000 0.973 127 D HN 0.037 nan 8.370 nan 0.000 0.460 128 L N 0.736 121.693 121.223 -0.444 0.000 1.989 128 L HA -0.135 3.266 4.340 -1.566 0.000 0.211 128 L C -0.672 176.108 176.870 -0.150 0.000 1.071 128 L CA 1.904 56.484 54.840 -0.434 0.000 0.749 128 L CB -1.391 40.258 42.059 -0.683 0.000 0.890 128 L HN 0.014 nan 8.230 nan 0.000 0.431 129 P HA -0.176 nan 4.420 nan 0.000 0.215 129 P C 1.454 178.702 177.300 -0.087 0.000 1.157 129 P CA 1.369 64.472 63.100 0.006 0.000 0.863 129 P CB -0.024 31.730 31.700 0.091 0.000 0.787 130 K N -1.169 119.141 120.400 -0.150 0.000 2.020 130 K HA -0.199 3.182 4.320 -1.566 0.000 0.212 130 K C 1.940 178.041 176.600 -0.831 0.000 1.050 130 K CA 1.849 57.894 56.287 -0.403 0.000 0.929 130 K CB -0.600 31.714 32.500 -0.310 0.000 0.714 130 K HN 0.061 nan 8.250 nan 0.000 0.443 131 W N 0.686 121.626 121.300 -0.601 0.000 2.388 131 W HA -0.079 3.653 4.660 -1.546 0.000 0.294 131 W C 2.499 178.754 176.519 -0.439 0.000 1.212 131 W CA 1.109 58.122 57.345 -0.553 0.000 1.271 131 W CB -0.461 28.903 29.460 -0.159 0.000 1.126 131 W HN 0.050 nan 8.180 nan 0.000 0.535 132 S N -0.105 115.520 115.700 -0.124 0.000 2.400 132 S HA -0.153 3.377 4.470 -1.566 0.000 0.232 132 S C 2.058 176.433 174.600 -0.375 0.000 1.025 132 S CA 1.411 59.416 58.200 -0.324 0.000 0.993 132 S CB -0.956 61.489 63.200 -1.259 0.000 0.808 132 S HN 0.450 nan 8.310 nan 0.000 0.478 133 G N 0.030 108.655 108.800 -0.292 0.000 2.408 133 G HA2 -0.151 2.869 3.960 -1.566 0.000 0.217 133 G HA3 -0.151 2.869 3.960 -1.566 0.000 0.217 133 G C 1.038 175.920 174.900 -0.030 0.000 1.150 133 G CA 0.441 45.540 45.100 -0.002 0.000 0.776 133 G HN 0.477 nan 8.290 nan 0.000 0.542 134 Y N 0.265 120.434 120.300 -0.219 0.000 2.224 134 Y HA 0.079 3.687 4.550 -1.571 0.000 0.289 134 Y C 2.420 178.205 175.900 -0.191 0.000 1.146 134 Y CA 0.086 57.990 58.100 -0.328 0.000 1.182 134 Y CB -0.901 37.167 38.460 -0.652 0.000 0.983 134 Y HN 0.260 nan 8.280 nan 0.000 0.524 135 F N -0.158 119.940 119.950 0.247 0.000 2.206 135 F HA -0.118 3.464 4.527 -1.574 0.000 0.298 135 F C 2.324 178.281 175.800 0.262 0.000 1.090 135 F CA 0.706 58.893 58.000 0.312 0.000 1.323 135 F CB -0.159 39.027 39.000 0.309 0.000 1.028 135 F HN -0.053 nan 8.300 nan 0.000 0.492 136 E N 1.175 121.560 120.200 0.308 0.000 2.038 136 E HA -0.218 3.193 4.350 -1.566 0.000 0.195 136 E C 2.060 178.759 176.600 0.165 0.000 1.000 136 E CA 1.338 57.864 56.400 0.210 0.000 0.803 136 E CB -0.386 29.465 29.700 0.253 0.000 0.750 136 E HN 0.428 nan 8.360 nan 0.000 0.448 137 K N 0.414 120.910 120.400 0.159 0.000 2.074 137 K HA -0.150 3.231 4.320 -1.566 0.000 0.209 137 K C 2.398 179.068 176.600 0.118 0.000 1.048 137 K CA 1.155 57.511 56.287 0.116 0.000 0.926 137 K CB -0.307 32.251 32.500 0.098 0.000 0.713 137 K HN 0.124 nan 8.250 nan 0.000 0.444 138 L N 0.767 122.101 121.223 0.186 0.000 2.141 138 L HA -0.162 3.239 4.340 -1.566 0.000 0.209 138 L C 2.345 179.305 176.870 0.150 0.000 1.094 138 L CA 0.822 55.787 54.840 0.208 0.000 0.763 138 L CB -0.342 41.952 42.059 0.392 0.000 0.908 138 L HN 0.178 nan 8.230 nan 0.000 0.437 139 L N -0.435 120.830 121.223 0.070 0.000 2.027 139 L HA -0.205 3.196 4.340 -1.566 0.000 0.206 139 L C 2.653 179.533 176.870 0.017 0.000 1.074 139 L CA 1.296 56.075 54.840 -0.102 0.000 0.745 139 L CB -0.382 41.554 42.059 -0.205 0.000 0.898 139 L HN 0.179 nan 8.230 nan 0.000 0.433 140 K N 0.102 120.538 120.400 0.059 0.000 2.074 140 K HA -0.226 3.155 4.320 -1.566 0.000 0.209 140 K C 2.154 178.811 176.600 0.095 0.000 1.048 140 K CA 1.554 57.888 56.287 0.078 0.000 0.926 140 K CB -0.017 32.524 32.500 0.068 0.000 0.713 140 K HN 0.252 nan 8.250 nan 0.000 0.444 141 K N 0.253 120.700 120.400 0.078 0.000 2.025 141 K HA -0.148 3.232 4.320 -1.566 0.000 0.207 141 K C 1.836 178.506 176.600 0.116 0.000 1.049 141 K CA 1.500 57.836 56.287 0.082 0.000 0.933 141 K CB -0.190 32.332 32.500 0.037 0.000 0.714 141 K HN 0.061 nan 8.250 nan 0.000 0.438 142 N N 0.862 119.597 118.700 0.058 0.000 2.515 142 N HA -0.106 3.695 4.740 -1.566 0.000 0.185 142 N C 0.012 175.397 175.510 -0.208 0.000 1.109 142 N CA 0.184 53.218 53.050 -0.026 0.000 0.903 142 N CB -0.177 38.308 38.487 -0.003 0.000 0.969 142 N HN 0.289 nan 8.380 nan 0.000 0.450 151 Y N -0.674 119.138 120.300 -0.813 0.000 2.879 151 Y HA -0.212 3.398 4.550 -1.565 0.000 0.042 151 Y C -1.046 174.494 175.900 -0.601 0.000 2.189 151 Y CA -0.029 57.703 58.100 -0.613 0.000 1.141 151 Y CB -2.078 36.094 38.460 -0.478 0.000 1.832 151 Y HN 0.009 nan 8.280 nan 0.000 0.294 152 Y N 1.024 121.386 120.300 0.105 0.000 2.524 152 Y HA 0.563 4.173 4.550 -1.567 0.000 0.347 152 Y C 0.547 176.493 175.900 0.077 0.000 1.005 152 Y CA -2.007 56.197 58.100 0.173 0.000 1.025 152 Y CB 0.723 39.245 38.460 0.102 0.000 1.275 152 Y HN 0.291 nan 8.280 nan 0.000 0.460 153 F N 0.028 120.168 119.950 0.316 0.000 2.234 153 F HA 0.091 3.683 4.527 -1.558 0.000 0.296 153 F C 0.375 176.240 175.800 0.109 0.000 1.089 153 F CA 0.903 58.987 58.000 0.139 0.000 1.343 153 F CB 0.423 39.457 39.000 0.058 0.000 1.040 153 F HN 0.081 nan 8.300 nan 0.000 0.498 154 V N -0.541 119.554 119.914 0.301 0.000 2.588 154 V HA 0.678 3.858 4.120 -1.566 0.000 0.304 154 V C 0.469 176.641 176.094 0.130 0.000 1.042 154 V CA -0.683 61.734 62.300 0.195 0.000 0.877 154 V CB 0.673 32.591 31.823 0.158 0.000 0.996 154 V HN 0.488 nan 8.190 nan 0.000 0.425 155 G N 4.968 113.836 108.800 0.112 0.000 2.564 155 G HA2 -0.300 2.721 3.960 -1.566 0.000 0.273 155 G HA3 -0.300 2.721 3.960 -1.566 0.000 0.273 155 G C 0.257 175.182 174.900 0.042 0.000 1.242 155 G CA 0.800 45.935 45.100 0.059 0.000 0.951 155 G HN 1.440 nan 8.290 nan 0.000 0.564 156 N N 0.061 118.752 118.700 -0.015 0.000 2.171 156 N HA 0.164 3.965 4.740 -1.566 0.000 0.212 156 N C 0.220 175.580 175.510 -0.250 0.000 1.184 156 N CA 0.681 53.737 53.050 0.009 0.000 0.888 156 N CB 0.391 38.889 38.487 0.018 0.000 1.038 156 N HN 0.797 nan 8.380 nan 0.000 0.517 157 N N -0.171 118.229 118.700 -0.499 0.000 2.321 157 N HA 0.354 4.155 4.740 -1.566 0.000 0.290 157 N C -1.365 173.598 175.510 -0.912 0.000 1.212 157 N CA -0.870 51.696 53.050 -0.807 0.000 0.767 157 N CB 2.044 40.352 38.487 -0.299 0.000 1.494 157 N HN 0.032 nan 8.380 nan 0.000 0.479 158 L N 1.716 122.455 121.223 -0.808 0.000 2.514 158 L HA 0.177 3.578 4.340 -1.566 0.000 0.280 158 L C -0.091 176.695 176.870 -0.141 0.000 1.223 158 L CA 0.586 55.247 54.840 -0.298 0.000 0.864 158 L CB 0.384 42.369 42.059 -0.124 0.000 1.118 158 L HN 0.737 nan 8.230 nan 0.000 0.494 159 T N 0.013 114.536 114.554 -0.052 0.000 2.841 159 T HA 0.269 3.679 4.350 -1.566 0.000 0.296 159 T C 0.531 175.212 174.700 -0.032 0.000 1.166 159 T CA -0.086 62.002 62.100 -0.020 0.000 1.007 159 T CB 0.726 69.567 68.868 -0.045 0.000 1.253 159 T HN 0.593 nan 8.240 nan 0.000 0.511 160 Y N 0.045 120.271 120.300 -0.122 0.000 2.483 160 Y HA 0.262 3.869 4.550 -1.571 0.000 0.291 160 Y C 2.303 178.106 175.900 -0.161 0.000 1.143 160 Y CA 0.503 58.490 58.100 -0.189 0.000 1.289 160 Y CB -0.981 37.303 38.460 -0.292 0.000 0.983 160 Y HN 0.708 nan 8.280 nan 0.000 0.556 161 A N 1.119 123.623 122.820 -0.527 0.000 1.929 161 A HA -0.157 3.223 4.320 -1.566 0.000 0.216 161 A C 1.930 179.457 177.584 -0.095 0.000 1.176 161 A CA 1.614 53.425 52.037 -0.376 0.000 0.628 161 A CB -0.658 18.115 19.000 -0.378 0.000 0.816 161 A HN 0.536 nan 8.150 nan 0.000 0.444 162 D N 0.197 120.669 120.400 0.120 0.000 2.117 162 D HA -0.117 3.584 4.640 -1.566 0.000 0.197 162 D C 1.948 178.432 176.300 0.306 0.000 0.987 162 D CA 1.155 55.416 54.000 0.435 0.000 0.829 162 D CB -0.217 40.872 40.800 0.483 0.000 0.961 162 D HN 0.453 nan 8.370 nan 0.000 0.460 163 L N 0.793 122.080 121.223 0.106 0.000 2.093 163 L HA -0.095 3.306 4.340 -1.566 0.000 0.208 163 L C 2.645 179.622 176.870 0.178 0.000 1.085 163 L CA 0.867 55.766 54.840 0.099 0.000 0.755 163 L CB -0.352 41.689 42.059 -0.029 0.000 0.904 163 L HN -0.045 nan 8.230 nan 0.000 0.435 164 A N -0.286 122.593 122.820 0.099 0.000 1.898 164 A HA -0.126 3.255 4.320 -1.566 0.000 0.216 164 A C 2.344 179.942 177.584 0.024 0.000 1.181 164 A CA 1.561 53.671 52.037 0.122 0.000 0.620 164 A CB -0.759 18.392 19.000 0.251 0.000 0.819 164 A HN 0.161 nan 8.150 nan 0.000 0.442 165 V N -0.872 119.013 119.914 -0.048 0.000 2.295 165 V HA -0.256 2.925 4.120 -1.566 0.000 0.246 165 V C 2.261 178.386 176.094 0.051 0.000 1.049 165 V CA 2.193 64.389 62.300 -0.173 0.000 1.024 165 V CB -1.017 30.609 31.823 -0.328 0.000 0.648 165 V HN 0.664 nan 8.190 nan 0.000 0.447 166 F N 2.209 122.216 119.950 0.094 0.000 2.025 166 F HA -0.326 3.262 4.527 -1.564 0.000 0.297 166 F C 2.405 178.230 175.800 0.041 0.000 1.132 166 F CA 2.563 60.632 58.000 0.116 0.000 1.191 166 F CB -0.686 38.373 39.000 0.098 0.000 0.963 166 F HN 0.266 nan 8.300 nan 0.000 0.481 167 N N 0.565 119.215 118.700 -0.082 0.000 2.132 167 N HA -0.266 3.535 4.740 -1.566 0.000 0.191 167 N C 1.767 177.062 175.510 -0.359 0.000 1.015 167 N CA 1.825 54.750 53.050 -0.208 0.000 0.864 167 N CB -0.546 37.979 38.487 0.064 0.000 1.006 167 N HN 0.488 nan 8.380 nan 0.000 0.430 168 L N -0.443 120.549 121.223 -0.385 0.000 1.970 168 L HA -0.141 3.260 4.340 -1.566 0.000 0.212 168 L C 1.650 178.095 176.870 -0.708 0.000 1.071 168 L CA 1.789 56.219 54.840 -0.683 0.000 0.751 168 L CB -1.136 40.535 42.059 -0.646 0.000 0.889 168 L HN 0.264 nan 8.230 nan 0.000 0.432 169 Y N -0.455 119.587 120.300 -0.431 0.000 2.373 169 Y HA -0.174 3.442 4.550 -1.557 0.000 0.293 169 Y C 2.361 178.036 175.900 -0.375 0.000 1.129 169 Y CA 1.490 59.377 58.100 -0.355 0.000 1.226 169 Y CB -0.389 37.921 38.460 -0.250 0.000 1.000 169 Y HN 0.426 nan 8.280 nan 0.000 0.549 170 D N -0.310 119.856 120.400 -0.390 0.000 2.224 170 D HA -0.172 3.529 4.640 -1.566 0.000 0.205 170 D C 1.768 177.911 176.300 -0.261 0.000 0.965 170 D CA 1.249 55.020 54.000 -0.383 0.000 0.852 170 D CB -0.040 40.373 40.800 -0.646 0.000 0.947 170 D HN 0.197 nan 8.370 nan 0.000 0.494 171 D N -0.550 119.660 120.400 -0.316 0.000 2.137 171 D HA -0.032 3.668 4.640 -1.566 0.000 0.202 171 D C 2.149 178.214 176.300 -0.391 0.000 0.970 171 D CA 0.583 54.438 54.000 -0.241 0.000 0.837 171 D CB -0.138 40.555 40.800 -0.178 0.000 0.981 171 D HN 0.284 nan 8.370 nan 0.000 0.475 172 I N 0.680 120.845 120.570 -0.674 0.000 2.163 172 I HA -0.227 3.004 4.170 -1.566 0.000 0.243 172 I C 2.026 177.997 176.117 -0.243 0.000 1.085 172 I CA 1.213 62.063 61.300 -0.751 0.000 1.347 172 I CB -0.237 37.420 38.000 -0.572 0.000 1.044 172 I HN 0.043 nan 8.210 nan 0.000 0.408 173 E N -0.019 120.098 120.200 -0.138 0.000 2.401 173 E HA -0.190 3.221 4.350 -1.566 0.000 0.199 173 E C 1.964 178.539 176.600 -0.042 0.000 1.023 173 E CA 1.478 57.860 56.400 -0.031 0.000 0.859 173 E CB -0.104 29.590 29.700 -0.009 0.000 0.780 173 E HN 0.616 nan 8.360 nan 0.000 0.523 174 T N -1.594 112.915 114.554 -0.076 0.000 3.055 174 T HA -0.000 3.410 4.350 -1.566 0.000 0.265 174 T C 1.666 176.320 174.700 -0.077 0.000 1.111 174 T CA 0.533 62.604 62.100 -0.049 0.000 1.118 174 T CB 0.208 69.061 68.868 -0.026 0.000 0.909 174 T HN -0.055 nan 8.240 nan 0.000 0.501 175 K N -0.411 119.890 120.400 -0.165 0.000 2.286 175 K HA 0.246 3.627 4.320 -1.566 0.000 0.203 175 K C -0.102 176.250 176.600 -0.413 0.000 1.078 175 K CA 0.397 56.444 56.287 -0.399 0.000 0.957 175 K CB 0.429 32.488 32.500 -0.735 0.000 1.018 175 K HN 0.450 nan 8.250 nan 0.000 0.484 176 Y N 1.746 122.134 120.300 0.145 0.000 2.528 176 Y HA 0.290 3.898 4.550 -1.571 0.000 0.335 176 Y C -2.049 173.907 175.900 0.093 0.000 1.093 176 Y CA -2.831 55.349 58.100 0.132 0.000 1.134 176 Y CB 0.807 39.382 38.460 0.193 0.000 1.253 176 Y HN 0.031 nan 8.280 nan 0.000 0.478 177 P HA -0.023 nan 4.420 nan 0.000 0.270 177 P C -0.687 176.703 177.300 0.150 0.000 1.223 177 P CA -0.146 63.049 63.100 0.158 0.000 0.785 177 P CB 0.728 32.507 31.700 0.132 0.000 0.923 178 S N 1.045 116.810 115.700 0.109 0.000 2.503 178 S HA 0.046 3.576 4.470 -1.566 0.000 0.317 178 S C 1.519 176.184 174.600 0.107 0.000 1.162 178 S CA -0.111 58.150 58.200 0.102 0.000 1.124 178 S CB -0.752 62.490 63.200 0.071 0.000 1.207 178 S HN 0.535 nan 8.310 nan 0.000 0.538 179 S N 3.353 119.135 115.700 0.138 0.000 2.607 179 S HA 0.087 3.618 4.470 -1.566 0.000 0.224 179 S C 1.236 175.960 174.600 0.207 0.000 0.969 179 S CA 0.068 58.362 58.200 0.157 0.000 0.927 179 S CB -0.415 62.887 63.200 0.169 0.000 0.772 179 S HN 0.686 nan 8.310 nan 0.000 0.533 180 L N 0.550 121.861 121.223 0.147 0.000 2.633 180 L HA 0.045 3.446 4.340 -1.566 0.000 0.235 180 L C 2.248 179.215 176.870 0.162 0.000 1.163 180 L CA 0.480 55.418 54.840 0.163 0.000 0.859 180 L CB -0.524 41.531 42.059 -0.007 0.000 0.973 180 L HN 0.353 nan 8.230 nan 0.000 0.451 181 K N 0.505 120.965 120.400 0.100 0.000 2.074 181 K HA -0.164 3.217 4.320 -1.566 0.000 0.209 181 K C 1.570 178.139 176.600 -0.053 0.000 1.048 181 K CA 1.555 57.856 56.287 0.022 0.000 0.926 181 K CB -0.185 32.320 32.500 0.009 0.000 0.713 181 K HN 0.490 nan 8.250 nan 0.000 0.444 182 N N 0.196 118.805 118.700 -0.150 0.000 2.515 182 N HA -0.059 3.742 4.740 -1.566 0.000 0.185 182 N C -0.298 174.782 175.510 -0.717 0.000 1.109 182 N CA 0.718 53.481 53.050 -0.478 0.000 0.903 182 N CB 0.231 38.283 38.487 -0.724 0.000 0.969 182 N HN 0.083 nan 8.380 nan 0.000 0.450 183 F N 1.320 121.241 119.950 -0.048 0.000 2.453 183 F HA 0.348 3.939 4.527 -1.560 0.000 0.358 183 F C -1.527 174.228 175.800 -0.075 0.000 1.129 183 F CA -2.320 55.647 58.000 -0.056 0.000 1.200 183 F CB 1.370 40.332 39.000 -0.063 0.000 1.431 183 F HN -0.185 nan 8.300 nan 0.000 0.503 184 P HA -0.219 nan 4.420 nan 0.000 0.215 184 P C 1.617 178.883 177.300 -0.056 0.000 1.157 184 P CA 1.673 64.762 63.100 -0.017 0.000 0.874 184 P CB 0.543 32.229 31.700 -0.024 0.000 0.790 185 L N -1.672 119.530 121.223 -0.034 0.000 2.093 185 L HA -0.121 3.279 4.340 -1.566 0.000 0.208 185 L C 2.787 179.550 176.870 -0.178 0.000 1.085 185 L CA 0.744 55.515 54.840 -0.115 0.000 0.755 185 L CB -1.000 41.054 42.059 -0.008 0.000 0.904 185 L HN -0.046 nan 8.230 nan 0.000 0.435 186 L N 0.283 121.461 121.223 -0.075 0.000 2.109 186 L HA -0.179 3.222 4.340 -1.566 0.000 0.207 186 L C 2.564 179.359 176.870 -0.126 0.000 1.086 186 L CA 1.666 56.438 54.840 -0.114 0.000 0.760 186 L CB -0.507 41.481 42.059 -0.118 0.000 0.910 186 L HN 0.149 nan 8.230 nan 0.000 0.437 187 K N -0.693 119.649 120.400 -0.097 0.000 2.057 187 K HA -0.132 3.248 4.320 -1.566 0.000 0.206 187 K C 1.976 178.517 176.600 -0.098 0.000 1.050 187 K CA 1.263 57.502 56.287 -0.079 0.000 0.935 187 K CB -0.193 32.284 32.500 -0.038 0.000 0.715 187 K HN 0.361 nan 8.250 nan 0.000 0.439 188 A N 1.453 124.144 122.820 -0.214 0.000 1.877 188 A HA -0.225 3.156 4.320 -1.566 0.000 0.216 188 A C 2.218 179.596 177.584 -0.344 0.000 1.186 188 A CA 1.684 53.503 52.037 -0.363 0.000 0.620 188 A CB -1.095 17.460 19.000 -0.742 0.000 0.822 188 A HN 0.596 nan 8.150 nan 0.000 0.443 189 H N 0.476 119.258 119.070 -0.481 0.000 2.352 189 H HA -0.185 3.432 4.556 -1.565 0.000 0.299 189 H C 2.003 177.364 175.328 0.056 0.000 1.097 189 H CA 2.120 58.058 56.048 -0.183 0.000 1.311 189 H CB -0.451 29.195 29.762 -0.193 0.000 1.377 189 H HN 0.616 nan 8.280 nan 0.000 0.504 190 N N 0.243 119.087 118.700 0.240 0.000 2.069 190 N HA -0.161 3.639 4.740 -1.566 0.000 0.191 190 N C 2.011 177.652 175.510 0.218 0.000 1.031 190 N CA 1.828 55.062 53.050 0.306 0.000 0.852 190 N CB -0.049 38.533 38.487 0.158 0.000 1.018 190 N HN 0.451 nan 8.380 nan 0.000 0.423 191 E N -1.062 119.201 120.200 0.105 0.000 2.106 191 E HA -0.166 3.245 4.350 -1.566 0.000 0.192 191 E C 1.568 178.202 176.600 0.057 0.000 0.984 191 E CA 0.888 57.336 56.400 0.079 0.000 0.806 191 E CB -0.191 29.538 29.700 0.047 0.000 0.750 191 E HN 0.466 nan 8.360 nan 0.000 0.458 192 F N 1.697 121.586 119.950 -0.102 0.000 2.075 192 F HA -0.163 3.425 4.527 -1.566 0.000 0.297 192 F C 2.094 177.799 175.800 -0.159 0.000 1.113 192 F CA 1.554 59.484 58.000 -0.116 0.000 1.218 192 F CB -0.388 38.537 39.000 -0.126 0.000 0.984 192 F HN 0.011 nan 8.300 nan 0.000 0.472 193 I N 0.023 120.197 120.570 -0.661 0.000 2.676 193 I HA -0.086 3.145 4.170 -1.566 0.000 0.259 193 I C 2.099 177.815 176.117 -0.667 0.000 1.194 193 I CA 1.570 62.362 61.300 -0.846 0.000 1.473 193 I CB -0.743 36.849 38.000 -0.679 0.000 1.096 193 I HN 0.241 nan 8.210 nan 0.000 0.443 194 S N 0.316 115.745 115.700 -0.452 0.000 2.481 194 S HA -0.032 3.499 4.470 -1.566 0.000 0.231 194 S C 1.450 175.946 174.600 -0.174 0.000 0.996 194 S CA 1.125 59.145 58.200 -0.301 0.000 0.942 194 S CB -1.033 62.212 63.200 0.075 0.000 0.768 194 S HN 0.667 nan 8.310 nan 0.000 0.520 195 N N 0.527 119.116 118.700 -0.186 0.000 2.373 195 N HA 0.303 4.104 4.740 -1.566 0.000 0.181 195 N C -0.426 175.005 175.510 -0.133 0.000 1.082 195 N CA -0.182 52.804 53.050 -0.106 0.000 0.885 195 N CB -0.094 38.371 38.487 -0.036 0.000 0.977 195 N HN 0.352 nan 8.380 nan 0.000 0.462 196 L N 2.793 123.869 121.223 -0.246 0.000 2.559 196 L HA 0.006 3.406 4.340 -1.566 0.000 0.274 196 L C -0.964 175.860 176.870 -0.077 0.000 1.205 196 L CA -1.015 53.719 54.840 -0.176 0.000 0.907 196 L CB 0.265 42.193 42.059 -0.218 0.000 1.153 196 L HN 0.040 nan 8.230 nan 0.000 0.490 197 P HA -0.252 nan 4.420 nan 0.000 0.217 197 P C 0.784 178.080 177.300 -0.007 0.000 1.158 197 P CA 1.858 64.949 63.100 -0.016 0.000 0.887 197 P CB 0.133 31.828 31.700 -0.009 0.000 0.792 198 N N -0.429 118.267 118.700 -0.007 0.000 2.142 198 N HA -0.126 3.675 4.740 -1.566 0.000 0.186 198 N C 1.962 177.500 175.510 0.048 0.000 1.023 198 N CA 0.839 53.893 53.050 0.006 0.000 0.852 198 N CB -0.430 38.030 38.487 -0.045 0.000 0.998 198 N HN 0.206 nan 8.380 nan 0.000 0.424 199 I N 0.161 120.750 120.570 0.031 0.000 2.406 199 I HA -0.104 3.126 4.170 -1.566 0.000 0.249 199 I C 1.981 178.138 176.117 0.068 0.000 1.122 199 I CA 1.377 62.698 61.300 0.034 0.000 1.431 199 I CB -0.273 37.649 38.000 -0.131 0.000 1.087 199 I HN -0.076 nan 8.210 nan 0.000 0.424 200 K N 1.058 121.461 120.400 0.004 0.000 2.113 200 K HA -0.259 3.122 4.320 -1.566 0.000 0.208 200 K C 1.768 178.394 176.600 0.044 0.000 1.047 200 K CA 2.345 58.642 56.287 0.017 0.000 0.928 200 K CB -0.404 32.091 32.500 -0.008 0.000 0.716 200 K HN 0.635 nan 8.250 nan 0.000 0.446 201 N N -0.881 117.854 118.700 0.058 0.000 2.171 201 N HA -0.172 3.629 4.740 -1.566 0.000 0.184 201 N C 1.728 177.285 175.510 0.077 0.000 1.021 201 N CA 1.054 54.137 53.050 0.055 0.000 0.854 201 N CB -0.197 38.323 38.487 0.055 0.000 0.994 201 N HN 0.231 nan 8.380 nan 0.000 0.426 202 Y N 1.886 122.200 120.300 0.023 0.000 2.145 202 Y HA -0.166 3.444 4.550 -1.567 0.000 0.286 202 Y C 2.153 178.084 175.900 0.051 0.000 1.145 202 Y CA 1.252 59.378 58.100 0.044 0.000 1.148 202 Y CB -0.122 38.375 38.460 0.062 0.000 0.981 202 Y HN -0.005 nan 8.280 nan 0.000 0.507 203 I N 0.611 121.182 120.570 0.002 0.000 2.118 203 I HA -0.346 2.885 4.170 -1.566 0.000 0.241 203 I C 2.570 178.624 176.117 -0.104 0.000 1.070 203 I CA 2.434 63.706 61.300 -0.046 0.000 1.327 203 I CB -1.568 36.491 38.000 0.098 0.000 1.034 203 I HN 0.487 nan 8.210 nan 0.000 0.405 204 T N -1.119 113.402 114.554 -0.054 0.000 2.833 204 T HA -0.131 3.280 4.350 -1.566 0.000 0.269 204 T C 1.229 175.879 174.700 -0.082 0.000 1.054 204 T CA 0.996 63.067 62.100 -0.048 0.000 1.135 204 T CB -0.419 68.437 68.868 -0.020 0.000 0.869 204 T HN 0.143 nan 8.240 nan 0.000 0.466 205 N N 1.764 120.388 118.700 -0.127 0.000 2.758 205 N HA 0.347 4.147 4.740 -1.566 0.000 0.293 205 N C 0.001 175.377 175.510 -0.223 0.000 1.273 205 N CA -0.031 52.938 53.050 -0.135 0.000 1.022 205 N CB 0.278 38.706 38.487 -0.098 0.000 1.334 205 N HN 0.519 nan 8.380 nan 0.000 0.519 206 R N 0.000 120.370 120.500 -0.216 0.000 2.786 206 R HA 0.000 3.401 4.340 -1.566 0.000 0.208 206 R CA 0.000 55.962 56.100 -0.230 0.000 0.921 206 R CB 0.000 30.145 30.300 -0.258 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535