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 3fl8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVSFMVAMD ENRVIGKDNN LPWRLPSELQ YVKKTTMGHP LIMGRKNYEA DATA SEQUENCE IGRPLPGRRN IIVTRNEGYH VEGCEVAHSV EEVFELCKNE EEIFIFGGAQ DATA SEQUENCE IYDLFLPYVD KLYITKIHHA FEGDTFFPEM DMTNWKEVFV EKGLTDEKNP DATA SEQUENCE YTYYYHVYEK QQLVPR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 I N 3.084 123.655 120.570 0.003 0.000 2.337 2 I HA 0.346 4.519 4.170 0.004 0.000 0.291 2 I C -0.444 175.670 176.117 -0.005 0.000 1.046 2 I CA -0.857 60.443 61.300 -0.001 0.000 1.324 2 I CB 1.484 39.466 38.000 -0.030 0.000 1.409 2 I HN 0.431 nan 8.210 nan 0.000 0.494 3 V N 6.230 126.191 119.914 0.078 0.000 2.348 3 V HA 0.232 4.354 4.120 0.004 0.000 0.270 3 V C 0.230 176.392 176.094 0.114 0.000 1.037 3 V CA -0.113 62.270 62.300 0.139 0.000 0.872 3 V CB 0.943 32.962 31.823 0.327 0.000 1.002 3 V HN 0.715 nan 8.190 nan 0.000 0.464 4 S N 5.204 120.925 115.700 0.035 0.000 2.482 4 S HA 0.683 5.155 4.470 0.004 0.000 0.303 4 S C -0.643 174.248 174.600 0.484 0.000 1.091 4 S CA -0.435 57.853 58.200 0.146 0.000 1.057 4 S CB 1.029 64.147 63.200 -0.136 0.000 1.031 4 S HN 0.424 nan 8.310 nan 0.000 0.485 5 F N 2.774 122.923 119.950 0.331 0.000 2.410 5 F HA 0.498 5.028 4.527 0.005 0.000 0.348 5 F C 0.251 176.331 175.800 0.465 0.000 1.106 5 F CA -1.481 56.760 58.000 0.402 0.000 1.163 5 F CB 1.032 40.212 39.000 0.300 0.000 1.129 5 F HN 0.392 nan 8.300 nan 0.000 0.516 6 M N 5.736 125.721 119.600 0.641 0.000 2.125 6 M HA 0.635 5.117 4.480 0.004 0.000 0.321 6 M C -1.873 174.591 176.300 0.273 0.000 0.983 6 M CA -0.522 55.076 55.300 0.496 0.000 0.934 6 M CB 1.220 34.131 32.600 0.518 0.000 1.542 6 M HN 0.297 nan 8.290 nan 0.000 0.424 7 V N 4.197 124.189 119.914 0.131 0.000 3.012 7 V HA 0.980 5.102 4.120 0.004 0.000 0.307 7 V C -1.737 174.344 176.094 -0.022 0.000 1.166 7 V CA -0.239 62.015 62.300 -0.077 0.000 0.974 7 V CB 2.196 33.676 31.823 -0.571 0.000 1.040 7 V HN 1.067 nan 8.190 nan 0.000 0.428 8 A N 7.802 130.633 122.820 0.018 0.000 2.330 8 A HA 0.987 5.310 4.320 0.004 0.000 0.313 8 A C -0.622 177.028 177.584 0.109 0.000 1.124 8 A CA -0.450 51.631 52.037 0.073 0.000 0.774 8 A CB 1.357 20.477 19.000 0.200 0.000 1.198 8 A HN 1.574 nan 8.150 nan 0.000 0.465 9 M N 1.525 121.097 119.600 -0.047 0.000 2.569 9 M HA 0.656 5.139 4.480 0.004 0.000 0.279 9 M C -1.430 174.807 176.300 -0.105 0.000 1.253 9 M CA -0.803 54.508 55.300 0.019 0.000 0.867 9 M CB 1.958 34.574 32.600 0.027 0.000 1.727 9 M HN 0.625 nan 8.290 nan 0.000 0.467 10 D N 0.906 121.316 120.400 0.017 0.000 2.507 10 D HA 0.242 4.884 4.640 0.004 0.000 0.280 10 D C 0.393 176.744 176.300 0.086 0.000 1.219 10 D CA -0.031 54.004 54.000 0.057 0.000 1.085 10 D CB 0.290 41.275 40.800 0.309 0.000 1.134 10 D HN 0.819 nan 8.370 nan 0.000 0.583 11 E N -1.150 119.095 120.200 0.075 0.000 2.265 11 E HA -0.123 4.229 4.350 0.004 0.000 0.196 11 E C 0.506 177.141 176.600 0.058 0.000 0.996 11 E CA 0.969 57.384 56.400 0.024 0.000 0.832 11 E CB -0.356 29.326 29.700 -0.029 0.000 0.756 11 E HN 0.447 nan 8.360 nan 0.000 0.491 12 N N -0.056 118.720 118.700 0.127 0.000 2.275 12 N HA 0.199 4.941 4.740 0.004 0.000 0.236 12 N C -0.637 175.065 175.510 0.320 0.000 1.154 12 N CA -0.177 52.987 53.050 0.189 0.000 0.866 12 N CB 0.641 39.260 38.487 0.220 0.000 1.093 12 N HN -0.025 nan 8.380 nan 0.000 0.515 13 R N -1.129 119.525 120.500 0.257 0.000 3.936 13 R HA -0.127 4.215 4.340 0.004 0.000 0.366 13 R C -0.646 175.827 176.300 0.288 0.000 1.158 13 R CA 0.167 56.452 56.100 0.309 0.000 0.969 13 R CB -2.443 28.080 30.300 0.371 0.000 1.504 13 R HN 0.040 nan 8.270 nan 0.000 0.538 14 V N 2.664 122.668 119.914 0.151 0.000 2.599 14 V HA -0.032 4.091 4.120 0.004 0.000 0.300 14 V C 1.857 177.986 176.094 0.059 0.000 1.034 14 V CA 1.419 63.629 62.300 -0.151 0.000 1.115 14 V CB 0.625 32.410 31.823 -0.064 0.000 0.934 14 V HN 0.380 nan 8.190 nan 0.000 0.485 15 I N 1.505 122.036 120.570 -0.064 0.000 4.240 15 I HA 0.703 4.875 4.170 0.004 0.000 0.331 15 I C 0.621 176.619 176.117 -0.198 0.000 1.381 15 I CA 0.070 61.380 61.300 0.017 0.000 1.136 15 I CB 0.773 38.832 38.000 0.099 0.000 1.137 15 I HN 0.627 nan 8.210 nan 0.000 0.411 16 G N 1.420 110.052 108.800 -0.281 0.000 2.667 16 G HA2 0.543 4.506 3.960 0.004 0.000 0.294 16 G HA3 0.543 4.506 3.960 0.004 0.000 0.294 16 G C -2.208 172.526 174.900 -0.277 0.000 1.467 16 G CA -0.672 44.240 45.100 -0.314 0.000 0.852 16 G HN 0.074 nan 8.290 nan 0.000 0.521 17 K N 0.775 121.024 120.400 -0.251 0.000 2.535 17 K HA 0.587 4.909 4.320 0.004 0.000 0.250 17 K C 0.118 176.638 176.600 -0.133 0.000 0.948 17 K CA -0.241 55.947 56.287 -0.165 0.000 0.796 17 K CB 1.390 33.806 32.500 -0.141 0.000 1.216 17 K HN 0.390 nan 8.250 nan 0.000 0.432 18 D N 2.712 123.060 120.400 -0.087 0.000 2.921 18 D HA -0.244 4.399 4.640 0.004 0.000 0.202 18 D C -0.045 176.207 176.300 -0.079 0.000 1.082 18 D CA 1.874 55.833 54.000 -0.068 0.000 1.014 18 D CB -0.465 40.298 40.800 -0.061 0.000 1.120 18 D HN 0.800 nan 8.370 nan 0.000 0.416 19 N N -2.066 116.568 118.700 -0.109 0.000 2.793 19 N HA -0.117 4.625 4.740 0.004 0.000 0.149 19 N C -0.395 175.023 175.510 -0.153 0.000 1.569 19 N CA 0.704 53.688 53.050 -0.111 0.000 2.509 19 N CB -0.712 37.727 38.487 -0.080 0.000 1.296 19 N HN 0.221 nan 8.380 nan 0.000 0.932 20 N N 0.715 119.305 118.700 -0.184 0.000 2.530 20 N HA 0.479 5.222 4.740 0.004 0.000 0.283 20 N C -0.123 175.157 175.510 -0.383 0.000 1.238 20 N CA -0.334 52.572 53.050 -0.240 0.000 0.971 20 N CB 0.699 39.067 38.487 -0.198 0.000 1.195 20 N HN 0.087 nan 8.380 nan 0.000 0.583 21 L N 1.928 122.846 121.223 -0.509 0.000 2.331 21 L HA 0.254 4.597 4.340 0.004 0.000 0.278 21 L C -1.258 175.088 176.870 -0.872 0.000 1.106 21 L CA -1.329 52.950 54.840 -0.936 0.000 0.824 21 L CB 0.737 42.141 42.059 -1.091 0.000 1.142 21 L HN 0.351 nan 8.230 nan 0.000 0.443 22 P HA -0.084 nan 4.420 nan 0.000 0.230 22 P C -0.878 176.151 177.300 -0.451 0.000 1.158 22 P CA 0.751 63.514 63.100 -0.563 0.000 0.769 22 P CB 0.060 31.474 31.700 -0.477 0.000 0.807 23 W N -1.063 119.931 121.300 -0.510 0.000 2.820 23 W HA 0.688 5.351 4.660 0.006 0.000 0.350 23 W C -0.509 175.932 176.519 -0.130 0.000 1.116 23 W CA -1.522 55.635 57.345 -0.314 0.000 1.146 23 W CB 0.848 29.978 29.460 -0.551 0.000 1.433 23 W HN -0.468 nan 8.180 nan 0.000 0.561 24 R N 2.250 122.912 120.500 0.271 0.000 2.412 24 R HA 0.520 4.863 4.340 0.004 0.000 0.304 24 R C -1.657 174.759 176.300 0.194 0.000 1.066 24 R CA -0.489 55.704 56.100 0.154 0.000 0.923 24 R CB 0.407 30.756 30.300 0.082 0.000 1.156 24 R HN 0.805 nan 8.270 nan 0.000 0.513 25 L N 7.165 128.502 121.223 0.189 0.000 2.457 25 L HA 0.391 4.733 4.340 0.004 0.000 0.252 25 L C -1.843 175.074 176.870 0.079 0.000 1.132 25 L CA -1.988 52.896 54.840 0.074 0.000 0.938 25 L CB 1.854 43.821 42.059 -0.152 0.000 1.246 25 L HN 0.447 nan 8.230 nan 0.000 0.476 26 P HA -0.222 nan 4.420 nan 0.000 0.216 26 P C 1.757 179.127 177.300 0.117 0.000 1.154 26 P CA 1.210 64.361 63.100 0.085 0.000 0.865 26 P CB 0.401 32.142 31.700 0.068 0.000 0.789 27 S N -1.022 114.766 115.700 0.147 0.000 2.382 27 S HA -0.193 4.279 4.470 0.004 0.000 0.228 27 S C 2.038 176.820 174.600 0.304 0.000 1.027 27 S CA 1.061 59.390 58.200 0.215 0.000 0.991 27 S CB -0.813 62.544 63.200 0.261 0.000 0.823 27 S HN 0.047 nan 8.310 nan 0.000 0.469 28 E N 1.115 121.470 120.200 0.260 0.000 2.051 28 E HA -0.120 4.233 4.350 0.004 0.000 0.192 28 E C 2.107 178.902 176.600 0.326 0.000 0.991 28 E CA 1.272 57.870 56.400 0.330 0.000 0.799 28 E CB -0.435 29.279 29.700 0.023 0.000 0.748 28 E HN 0.571 nan 8.360 nan 0.000 0.449 29 L N 0.481 121.831 121.223 0.211 0.000 2.127 29 L HA -0.210 4.132 4.340 0.004 0.000 0.211 29 L C 2.751 179.704 176.870 0.139 0.000 1.089 29 L CA 1.126 56.070 54.840 0.174 0.000 0.757 29 L CB -0.395 41.737 42.059 0.121 0.000 0.899 29 L HN 0.153 nan 8.230 nan 0.000 0.434 30 Q N -0.591 119.292 119.800 0.139 0.000 2.167 30 Q HA -0.231 4.111 4.340 0.004 0.000 0.202 30 Q C 1.999 178.044 176.000 0.076 0.000 0.970 30 Q CA 1.562 57.419 55.803 0.089 0.000 0.855 30 Q CB -0.354 28.441 28.738 0.095 0.000 0.911 30 Q HN 0.523 nan 8.270 nan 0.000 0.438 31 Y N -0.706 119.597 120.300 0.006 0.000 2.145 31 Y HA -0.194 4.359 4.550 0.004 0.000 0.286 31 Y C 1.828 177.667 175.900 -0.101 0.000 1.145 31 Y CA 1.549 59.578 58.100 -0.119 0.000 1.148 31 Y CB -0.296 37.980 38.460 -0.306 0.000 0.981 31 Y HN -0.048 nan 8.280 nan 0.000 0.507 32 V N 1.315 121.252 119.914 0.037 0.000 2.287 32 V HA -0.371 3.752 4.120 0.004 0.000 0.248 32 V C 2.486 178.444 176.094 -0.227 0.000 1.053 32 V CA 2.484 64.742 62.300 -0.070 0.000 1.027 32 V CB -0.804 31.121 31.823 0.170 0.000 0.646 32 V HN 0.414 nan 8.190 nan 0.000 0.447 33 K N 0.325 120.645 120.400 -0.133 0.000 2.063 33 K HA -0.269 4.053 4.320 0.004 0.000 0.208 33 K C 2.316 178.791 176.600 -0.209 0.000 1.048 33 K CA 2.092 58.285 56.287 -0.157 0.000 0.928 33 K CB -0.213 32.236 32.500 -0.084 0.000 0.713 33 K HN 0.423 nan 8.250 nan 0.000 0.442 34 K N -0.194 120.073 120.400 -0.221 0.000 2.057 34 K HA -0.113 4.209 4.320 0.004 0.000 0.207 34 K C 1.754 178.169 176.600 -0.307 0.000 1.049 34 K CA 1.967 58.118 56.287 -0.228 0.000 0.931 34 K CB -0.077 32.301 32.500 -0.204 0.000 0.714 34 K HN 0.140 nan 8.250 nan 0.000 0.440 35 T N 0.052 114.306 114.554 -0.501 0.000 2.857 35 T HA -0.093 4.260 4.350 0.004 0.000 0.266 35 T C 1.621 175.987 174.700 -0.557 0.000 1.048 35 T CA 1.735 63.495 62.100 -0.567 0.000 1.139 35 T CB -0.218 68.129 68.868 -0.869 0.000 0.874 35 T HN 0.533 nan 8.240 nan 0.000 0.455 36 T N -0.407 113.765 114.554 -0.637 0.000 3.122 36 T HA 0.347 4.700 4.350 0.004 0.000 0.250 36 T C 0.636 175.224 174.700 -0.187 0.000 1.067 36 T CA -0.282 61.410 62.100 -0.679 0.000 0.966 36 T CB -0.487 67.916 68.868 -0.775 0.000 1.002 36 T HN 0.253 nan 8.240 nan 0.000 0.542 37 M N 2.291 121.802 119.600 -0.148 0.000 2.303 37 M HA 0.343 4.826 4.480 0.004 0.000 0.350 37 M C 1.216 177.417 176.300 -0.164 0.000 1.518 37 M CA 1.518 56.743 55.300 -0.125 0.000 1.070 37 M CB -0.406 32.123 32.600 -0.118 0.000 1.910 37 M HN 0.614 nan 8.290 nan 0.000 0.458 38 G N 3.302 111.986 108.800 -0.194 0.000 2.143 38 G HA2 -0.256 3.707 3.960 0.004 0.000 0.248 38 G HA3 -0.256 3.707 3.960 0.004 0.000 0.248 38 G C -0.605 174.022 174.900 -0.456 0.000 0.991 38 G CA 0.428 45.346 45.100 -0.303 0.000 0.689 38 G HN 0.888 nan 8.290 nan 0.000 0.522 39 H N -0.466 118.622 119.070 0.030 0.000 2.768 39 H HA 0.538 5.097 4.556 0.004 0.000 0.371 39 H C -2.592 172.783 175.328 0.079 0.000 1.151 39 H CA -2.092 54.020 56.048 0.107 0.000 1.165 39 H CB 2.064 32.007 29.762 0.300 0.000 1.722 39 H HN 0.063 nan 8.280 nan 0.000 0.543 40 P HA 0.030 nan 4.420 nan 0.000 0.268 40 P C -0.654 176.711 177.300 0.108 0.000 1.205 40 P CA 0.076 63.236 63.100 0.100 0.000 0.771 40 P CB 0.695 32.441 31.700 0.076 0.000 0.858 41 L N 4.167 125.388 121.223 -0.003 0.000 2.287 41 L HA 0.413 4.756 4.340 0.004 0.000 0.287 41 L C -0.125 176.722 176.870 -0.038 0.000 1.022 41 L CA -0.720 54.081 54.840 -0.066 0.000 0.814 41 L CB 0.811 42.703 42.059 -0.279 0.000 1.217 41 L HN 0.171 nan 8.230 nan 0.000 0.420 42 I N 5.724 126.290 120.570 -0.007 0.000 2.339 42 I HA 0.461 4.634 4.170 0.004 0.000 0.290 42 I C 0.039 176.151 176.117 -0.009 0.000 0.994 42 I CA -0.289 60.974 61.300 -0.062 0.000 1.191 42 I CB 1.360 39.225 38.000 -0.225 0.000 1.343 42 I HN 0.665 nan 8.210 nan 0.000 0.458 43 M N 3.805 123.410 119.600 0.008 0.000 2.531 43 M HA 0.764 5.246 4.480 0.004 0.000 0.286 43 M C -0.151 176.148 176.300 -0.001 0.000 1.232 43 M CA -0.697 54.628 55.300 0.041 0.000 0.877 43 M CB 2.170 34.880 32.600 0.184 0.000 1.726 43 M HN 0.426 nan 8.290 nan 0.000 0.463 44 G N 1.103 109.884 108.800 -0.031 0.000 2.636 44 G HA2 0.238 4.201 3.960 0.004 0.000 0.246 44 G HA3 0.238 4.201 3.960 0.004 0.000 0.246 44 G C 0.326 175.207 174.900 -0.032 0.000 1.216 44 G CA -0.469 44.601 45.100 -0.051 0.000 0.854 44 G HN 1.021 nan 8.290 nan 0.000 0.572 45 R N 0.265 120.700 120.500 -0.109 0.000 2.080 45 R HA -0.106 4.237 4.340 0.004 0.000 0.236 45 R C 2.435 178.737 176.300 0.004 0.000 1.137 45 R CA 1.803 57.827 56.100 -0.127 0.000 0.943 45 R CB -0.312 29.759 30.300 -0.382 0.000 0.846 45 R HN 0.618 nan 8.270 nan 0.000 0.431 46 K N 0.102 120.484 120.400 -0.031 0.000 2.074 46 K HA -0.201 4.122 4.320 0.004 0.000 0.209 46 K C 2.001 178.602 176.600 0.001 0.000 1.048 46 K CA 1.935 58.214 56.287 -0.013 0.000 0.926 46 K CB -0.334 32.146 32.500 -0.033 0.000 0.713 46 K HN 0.194 nan 8.250 nan 0.000 0.444 47 N N 0.325 119.027 118.700 0.004 0.000 2.120 47 N HA -0.208 4.534 4.740 0.004 0.000 0.188 47 N C 1.695 177.243 175.510 0.064 0.000 1.024 47 N CA 1.147 54.202 53.050 0.008 0.000 0.852 47 N CB -0.200 38.286 38.487 -0.002 0.000 1.003 47 N HN 0.252 nan 8.380 nan 0.000 0.424 48 Y N 1.081 121.389 120.300 0.014 0.000 2.224 48 Y HA -0.062 4.490 4.550 0.003 0.000 0.289 48 Y C 1.876 177.798 175.900 0.035 0.000 1.146 48 Y CA 1.608 59.733 58.100 0.041 0.000 1.182 48 Y CB -0.135 38.354 38.460 0.048 0.000 0.983 48 Y HN 0.185 nan 8.280 nan 0.000 0.524 49 E N -0.213 119.997 120.200 0.017 0.000 2.208 49 E HA -0.103 4.249 4.350 0.004 0.000 0.193 49 E C 2.272 178.798 176.600 -0.123 0.000 0.988 49 E CA 0.659 57.026 56.400 -0.055 0.000 0.828 49 E CB -0.193 29.551 29.700 0.075 0.000 0.763 49 E HN 0.577 nan 8.360 nan 0.000 0.478 50 A N 0.852 123.613 122.820 -0.099 0.000 1.969 50 A HA -0.130 4.192 4.320 0.004 0.000 0.218 50 A C 2.042 179.545 177.584 -0.135 0.000 1.169 50 A CA 0.905 52.877 52.037 -0.107 0.000 0.635 50 A CB -0.360 18.581 19.000 -0.099 0.000 0.810 50 A HN 0.154 nan 8.150 nan 0.000 0.445 51 I N -1.894 118.572 120.570 -0.173 0.000 2.716 51 I HA 0.076 4.248 4.170 0.004 0.000 0.259 51 I C 2.098 178.079 176.117 -0.226 0.000 1.172 51 I CA 0.875 62.074 61.300 -0.169 0.000 1.478 51 I CB -0.156 37.770 38.000 -0.123 0.000 1.104 51 I HN 0.482 nan 8.210 nan 0.000 0.439 52 G N 1.794 110.389 108.800 -0.342 0.000 2.383 52 G HA2 -0.283 3.679 3.960 0.004 0.000 0.229 52 G HA3 -0.283 3.679 3.960 0.004 0.000 0.229 52 G C 0.586 175.312 174.900 -0.291 0.000 1.089 52 G CA 0.305 45.244 45.100 -0.269 0.000 0.640 52 G HN 0.500 nan 8.290 nan 0.000 0.510 53 R N 0.140 120.468 120.500 -0.286 0.000 2.808 53 R HA 0.663 5.006 4.340 0.004 0.000 0.272 53 R C -3.389 172.900 176.300 -0.020 0.000 0.995 53 R CA -2.008 54.025 56.100 -0.112 0.000 0.917 53 R CB 1.534 31.804 30.300 -0.049 0.000 1.217 53 R HN 0.089 nan 8.270 nan 0.000 0.471 54 P HA 0.073 nan 4.420 nan 0.000 0.267 54 P C -0.582 176.753 177.300 0.059 0.000 1.205 54 P CA -0.080 63.139 63.100 0.199 0.000 0.765 54 P CB 0.455 32.236 31.700 0.134 0.000 0.828 55 L N 6.324 127.560 121.223 0.023 0.000 2.385 55 L HA 0.220 4.562 4.340 0.004 0.000 0.281 55 L C -1.867 174.975 176.870 -0.047 0.000 1.106 55 L CA -1.907 52.908 54.840 -0.041 0.000 0.856 55 L CB -0.068 41.926 42.059 -0.108 0.000 1.186 55 L HN 0.190 nan 8.230 nan 0.000 0.453 56 P HA 0.057 nan 4.420 nan 0.000 0.268 56 P C 0.865 178.133 177.300 -0.055 0.000 1.208 56 P CA 0.378 63.456 63.100 -0.037 0.000 0.777 56 P CB 0.758 32.440 31.700 -0.031 0.000 0.875 57 G N 0.608 109.377 108.800 -0.051 0.000 2.176 57 G HA2 -0.243 3.720 3.960 0.004 0.000 0.253 57 G HA3 -0.243 3.720 3.960 0.004 0.000 0.253 57 G C 0.072 174.929 174.900 -0.072 0.000 0.979 57 G CA -0.126 44.938 45.100 -0.061 0.000 0.641 57 G HN 0.607 nan 8.290 nan 0.000 0.530 58 R N -0.897 119.562 120.500 -0.068 0.000 2.771 58 R HA 0.637 4.980 4.340 0.004 0.000 0.274 58 R C 0.033 176.305 176.300 -0.047 0.000 0.987 58 R CA -0.986 55.074 56.100 -0.066 0.000 0.908 58 R CB 0.984 31.227 30.300 -0.094 0.000 1.213 58 R HN 0.182 nan 8.270 nan 0.000 0.468 59 R N 1.654 122.135 120.500 -0.032 0.000 2.399 59 R HA 0.092 4.434 4.340 0.004 0.000 0.324 59 R C -0.458 175.820 176.300 -0.035 0.000 1.030 59 R CA 0.198 56.283 56.100 -0.025 0.000 0.984 59 R CB -0.004 30.291 30.300 -0.008 0.000 0.961 59 R HN 0.432 nan 8.270 nan 0.000 0.433 60 N N 4.579 123.254 118.700 -0.042 0.000 2.406 60 N HA 0.167 4.909 4.740 0.004 0.000 0.251 60 N C -0.475 174.994 175.510 -0.067 0.000 1.069 60 N CA -0.036 52.985 53.050 -0.050 0.000 0.947 60 N CB 1.183 39.657 38.487 -0.022 0.000 1.111 60 N HN 0.304 nan 8.380 nan 0.000 0.497 61 I N 4.151 124.684 120.570 -0.062 0.000 2.355 61 I HA 0.357 4.530 4.170 0.004 0.000 0.288 61 I C -0.024 176.043 176.117 -0.083 0.000 0.999 61 I CA -0.579 60.678 61.300 -0.071 0.000 1.163 61 I CB 1.279 39.248 38.000 -0.052 0.000 1.316 61 I HN 0.270 nan 8.210 nan 0.000 0.454 62 I N 6.851 127.351 120.570 -0.116 0.000 2.331 62 I HA 0.295 4.468 4.170 0.004 0.000 0.292 62 I C -0.287 175.746 176.117 -0.140 0.000 0.998 62 I CA -0.799 60.429 61.300 -0.121 0.000 1.267 62 I CB 1.671 39.583 38.000 -0.148 0.000 1.386 62 I HN 0.179 nan 8.210 nan 0.000 0.476 63 V N 5.338 125.180 119.914 -0.120 0.000 2.350 63 V HA 0.465 4.587 4.120 0.004 0.000 0.276 63 V C 0.091 176.089 176.094 -0.161 0.000 1.028 63 V CA -0.103 62.125 62.300 -0.121 0.000 0.860 63 V CB 1.306 33.116 31.823 -0.021 0.000 0.990 63 V HN 0.834 nan 8.190 nan 0.000 0.453 64 T N 4.143 118.581 114.554 -0.194 0.000 2.932 64 T HA 0.316 4.669 4.350 0.004 0.000 0.318 64 T C 0.633 175.321 174.700 -0.020 0.000 1.265 64 T CA -0.604 61.397 62.100 -0.165 0.000 1.036 64 T CB 1.756 70.426 68.868 -0.330 0.000 1.209 64 T HN 0.689 nan 8.240 nan 0.000 0.484 65 R N 2.615 123.115 120.500 -0.000 0.000 2.189 65 R HA 0.017 4.360 4.340 0.004 0.000 0.223 65 R C 0.525 176.879 176.300 0.090 0.000 1.092 65 R CA 0.715 56.847 56.100 0.054 0.000 0.989 65 R CB -0.132 30.173 30.300 0.008 0.000 0.876 65 R HN 0.514 nan 8.270 nan 0.000 0.457 66 N N 1.794 120.540 118.700 0.075 0.000 2.406 66 N HA -0.063 4.679 4.740 0.004 0.000 0.265 66 N C 0.160 175.760 175.510 0.150 0.000 1.203 66 N CA 0.279 53.378 53.050 0.082 0.000 0.945 66 N CB 0.896 39.418 38.487 0.059 0.000 1.165 66 N HN 0.117 nan 8.380 nan 0.000 0.485 67 E N 2.304 122.506 120.200 0.004 0.000 2.333 67 E HA -0.077 4.276 4.350 0.004 0.000 0.198 67 E C 1.237 177.827 176.600 -0.016 0.000 1.007 67 E CA 0.774 57.075 56.400 -0.165 0.000 0.845 67 E CB -0.046 29.520 29.700 -0.223 0.000 0.766 67 E HN 0.783 nan 8.360 nan 0.000 0.507 68 G N -0.453 108.374 108.800 0.046 0.000 2.838 68 G HA2 -0.138 3.824 3.960 0.004 0.000 0.210 68 G HA3 -0.138 3.824 3.960 0.004 0.000 0.210 68 G C 0.349 175.276 174.900 0.045 0.000 1.153 68 G CA -0.420 44.724 45.100 0.073 0.000 0.778 68 G HN 0.174 nan 8.290 nan 0.000 0.539 69 Y N 2.069 122.306 120.300 -0.106 0.000 2.632 69 Y HA 0.337 4.889 4.550 0.003 0.000 0.329 69 Y C -0.024 175.651 175.900 -0.375 0.000 1.174 69 Y CA -0.026 57.992 58.100 -0.136 0.000 1.469 69 Y CB 0.058 38.460 38.460 -0.095 0.000 1.242 69 Y HN 0.251 nan 8.280 nan 0.000 0.540 70 H N 2.525 121.298 119.070 -0.496 0.000 2.930 70 H HA 0.656 5.215 4.556 0.004 0.000 0.371 70 H C -1.472 173.526 175.328 -0.550 0.000 1.169 70 H CA -0.925 54.891 56.048 -0.387 0.000 1.157 70 H CB 2.090 31.748 29.762 -0.173 0.000 1.789 70 H HN 0.497 nan 8.280 nan 0.000 0.547 71 V N 1.546 121.319 119.914 -0.235 0.000 2.817 71 V HA 0.316 4.438 4.120 0.004 0.000 0.303 71 V C -0.821 175.215 176.094 -0.096 0.000 1.151 71 V CA -0.776 61.403 62.300 -0.201 0.000 0.929 71 V CB 1.894 33.559 31.823 -0.264 0.000 1.030 71 V HN 0.872 nan 8.190 nan 0.000 0.427 72 E N 4.174 124.343 120.200 -0.052 0.000 2.608 72 E HA 0.408 4.761 4.350 0.004 0.000 0.259 72 E C 1.265 177.854 176.600 -0.018 0.000 0.951 72 E CA 2.160 58.543 56.400 -0.028 0.000 0.945 72 E CB 0.487 30.180 29.700 -0.012 0.000 0.916 72 E HN 1.890 nan 8.360 nan 0.000 0.477 73 G N 2.616 111.404 108.800 -0.020 0.000 2.184 73 G HA2 -0.296 3.666 3.960 0.004 0.000 0.264 73 G HA3 -0.296 3.666 3.960 0.004 0.000 0.264 73 G C 0.074 174.957 174.900 -0.029 0.000 0.975 73 G CA 0.133 45.225 45.100 -0.014 0.000 0.642 73 G HN 0.621 nan 8.290 nan 0.000 0.536 74 C N 0.346 119.610 119.300 -0.060 0.000 2.707 74 C HA 0.728 5.191 4.460 0.004 0.000 0.313 74 C C 0.335 175.285 174.990 -0.067 0.000 1.209 74 C CA -1.070 57.890 59.018 -0.097 0.000 1.635 74 C CB 1.771 29.374 27.740 -0.228 0.000 2.206 74 C HN 0.543 nan 8.230 nan 0.000 0.485 75 E N 0.430 120.593 120.200 -0.062 0.000 2.250 75 E HA 0.629 4.982 4.350 0.004 0.000 0.269 75 E C -1.186 175.372 176.600 -0.071 0.000 1.018 75 E CA -0.508 55.868 56.400 -0.039 0.000 0.873 75 E CB 1.353 31.038 29.700 -0.026 0.000 1.134 75 E HN 0.395 nan 8.360 nan 0.000 0.403 76 V N 1.153 121.022 119.914 -0.076 0.000 2.588 76 V HA 0.641 4.763 4.120 0.004 0.000 0.304 76 V C -0.458 175.455 176.094 -0.301 0.000 1.042 76 V CA -0.708 61.487 62.300 -0.176 0.000 0.877 76 V CB 1.459 33.175 31.823 -0.177 0.000 0.996 76 V HN 0.791 nan 8.190 nan 0.000 0.425 77 A N 2.298 124.899 122.820 -0.365 0.000 2.354 77 A HA 0.829 5.152 4.320 0.004 0.000 0.321 77 A C -0.327 176.939 177.584 -0.529 0.000 1.125 77 A CA -0.463 51.363 52.037 -0.352 0.000 0.799 77 A CB 0.981 19.905 19.000 -0.128 0.000 1.293 77 A HN 1.018 nan 8.150 nan 0.000 0.452 78 H N -0.049 119.004 119.070 -0.029 0.000 2.923 78 H HA 0.404 4.962 4.556 0.003 0.000 0.268 78 H C 0.121 175.422 175.328 -0.045 0.000 1.148 78 H CA 0.644 56.670 56.048 -0.038 0.000 1.146 78 H CB 0.595 30.338 29.762 -0.032 0.000 1.607 78 H HN 0.741 nan 8.280 nan 0.000 0.566 79 S N -1.821 113.888 115.700 0.014 0.000 2.615 79 S HA 0.154 4.627 4.470 0.004 0.000 0.268 79 S C 0.470 174.993 174.600 -0.129 0.000 1.146 79 S CA -0.579 57.596 58.200 -0.043 0.000 0.818 79 S CB 0.886 64.080 63.200 -0.010 0.000 1.111 79 S HN -0.134 nan 8.310 nan 0.000 0.465 80 V N 1.749 121.509 119.914 -0.256 0.000 2.287 80 V HA -0.180 3.943 4.120 0.004 0.000 0.248 80 V C 2.840 178.700 176.094 -0.389 0.000 1.053 80 V CA 2.585 64.571 62.300 -0.524 0.000 1.027 80 V CB -1.143 30.310 31.823 -0.617 0.000 0.646 80 V HN 1.052 nan 8.190 nan 0.000 0.447 81 E N 0.386 120.504 120.200 -0.137 0.000 2.086 81 E HA -0.326 4.027 4.350 0.004 0.000 0.200 81 E C 2.084 178.696 176.600 0.020 0.000 1.012 81 E CA 2.187 58.594 56.400 0.012 0.000 0.812 81 E CB -0.261 29.461 29.700 0.037 0.000 0.743 81 E HN 0.738 nan 8.360 nan 0.000 0.453 82 E N -0.021 120.176 120.200 -0.004 0.000 2.110 82 E HA -0.147 4.206 4.350 0.004 0.000 0.193 82 E C 2.281 178.885 176.600 0.006 0.000 0.988 82 E CA 1.220 57.634 56.400 0.024 0.000 0.804 82 E CB 0.105 29.834 29.700 0.047 0.000 0.745 82 E HN 0.187 nan 8.360 nan 0.000 0.458 83 V N 0.833 120.712 119.914 -0.058 0.000 2.295 83 V HA -0.245 3.878 4.120 0.004 0.000 0.246 83 V C 1.950 178.049 176.094 0.008 0.000 1.049 83 V CA 1.631 63.898 62.300 -0.055 0.000 1.024 83 V CB -0.487 31.310 31.823 -0.043 0.000 0.648 83 V HN 0.192 nan 8.190 nan 0.000 0.447 84 F N 0.774 120.764 119.950 0.067 0.000 2.171 84 F HA -0.114 4.416 4.527 0.005 0.000 0.300 84 F C 2.419 178.231 175.800 0.020 0.000 1.090 84 F CA 1.540 59.557 58.000 0.028 0.000 1.293 84 F CB -0.873 38.108 39.000 -0.032 0.000 1.013 84 F HN 0.285 nan 8.300 nan 0.000 0.486 85 E N 0.950 121.265 120.200 0.191 0.000 2.031 85 E HA -0.186 4.166 4.350 0.004 0.000 0.193 85 E C 2.075 178.730 176.600 0.093 0.000 0.994 85 E CA 1.534 58.004 56.400 0.117 0.000 0.800 85 E CB -0.732 29.019 29.700 0.085 0.000 0.752 85 E HN 0.420 nan 8.360 nan 0.000 0.447 86 L N -0.239 121.032 121.223 0.079 0.000 2.079 86 L HA -0.179 4.164 4.340 0.004 0.000 0.210 86 L C 1.871 178.781 176.870 0.068 0.000 1.081 86 L CA 1.187 56.062 54.840 0.058 0.000 0.752 86 L CB -0.241 41.840 42.059 0.036 0.000 0.896 86 L HN 0.331 nan 8.230 nan 0.000 0.433 87 C N -1.060 118.300 119.300 0.100 0.000 2.688 87 C HA 0.071 4.534 4.460 0.004 0.000 0.297 87 C C 2.241 177.296 174.990 0.108 0.000 1.308 87 C CA -0.888 58.194 59.018 0.105 0.000 1.726 87 C CB -0.905 26.913 27.740 0.130 0.000 1.982 87 C HN 0.400 nan 8.230 nan 0.000 0.604 88 K N 2.112 122.569 120.400 0.096 0.000 2.108 88 K HA -0.261 4.061 4.320 0.004 0.000 0.219 88 K C 1.268 177.900 176.600 0.052 0.000 1.054 88 K CA 1.974 58.303 56.287 0.070 0.000 0.945 88 K CB -0.023 32.510 32.500 0.055 0.000 0.728 88 K HN 0.531 nan 8.250 nan 0.000 0.462 89 N N 0.503 119.233 118.700 0.050 0.000 2.236 89 N HA -0.002 4.740 4.740 0.004 0.000 0.196 89 N C -0.535 175.005 175.510 0.050 0.000 1.114 89 N CA 0.259 53.334 53.050 0.041 0.000 0.859 89 N CB 0.472 38.978 38.487 0.033 0.000 0.982 89 N HN 0.208 nan 8.380 nan 0.000 0.493 90 E N 1.075 121.314 120.200 0.065 0.000 2.373 90 E HA -0.026 4.326 4.350 0.004 0.000 0.267 90 E C 0.912 177.561 176.600 0.083 0.000 1.032 90 E CA 0.027 56.477 56.400 0.084 0.000 0.889 90 E CB 1.644 31.405 29.700 0.101 0.000 0.984 90 E HN 0.300 nan 8.360 nan 0.000 0.425 91 E N 1.986 122.252 120.200 0.111 0.000 2.112 91 E HA -0.115 4.237 4.350 0.004 0.000 0.190 91 E C -0.056 176.574 176.600 0.051 0.000 0.979 91 E CA 0.788 57.245 56.400 0.095 0.000 0.814 91 E CB 0.486 30.269 29.700 0.138 0.000 0.762 91 E HN 0.529 nan 8.360 nan 0.000 0.460 92 E N 0.237 120.468 120.200 0.051 0.000 2.354 92 E HA 0.312 4.665 4.350 0.004 0.000 0.283 92 E C -1.170 175.342 176.600 -0.147 0.000 0.938 92 E CA -0.564 55.743 56.400 -0.154 0.000 0.777 92 E CB 1.380 30.826 29.700 -0.424 0.000 1.222 92 E HN 0.253 nan 8.360 nan 0.000 0.423 93 I N -0.327 120.113 120.570 -0.217 0.000 2.740 93 I HA 0.637 4.810 4.170 0.004 0.000 0.303 93 I C -1.338 174.575 176.117 -0.340 0.000 1.044 93 I CA -1.074 60.148 61.300 -0.129 0.000 1.064 93 I CB 1.646 39.645 38.000 -0.003 0.000 1.249 93 I HN 0.358 nan 8.210 nan 0.000 0.433 94 F N 5.010 124.968 119.950 0.013 0.000 2.403 94 F HA 0.472 5.001 4.527 0.004 0.000 0.355 94 F C -0.018 175.828 175.800 0.077 0.000 1.119 94 F CA -0.801 57.238 58.000 0.065 0.000 1.007 94 F CB 1.502 40.513 39.000 0.018 0.000 1.194 94 F HN 0.208 nan 8.300 nan 0.000 0.443 95 I N 4.436 125.149 120.570 0.239 0.000 2.505 95 I HA -0.079 4.093 4.170 0.004 0.000 0.287 95 I C 0.636 176.896 176.117 0.239 0.000 1.104 95 I CA 0.265 61.606 61.300 0.067 0.000 1.387 95 I CB -0.284 37.716 38.000 0.000 0.000 1.404 95 I HN 0.596 nan 8.210 nan 0.000 0.528 96 F N 5.103 125.014 119.950 -0.066 0.000 2.727 96 F HA 0.426 4.956 4.527 0.004 0.000 0.302 96 F C 1.218 176.939 175.800 -0.132 0.000 1.097 96 F CA 0.348 58.347 58.000 -0.002 0.000 1.330 96 F CB 0.219 39.220 39.000 0.002 0.000 1.084 96 F HN 0.694 nan 8.300 nan 0.000 0.578 97 G N -0.258 108.227 108.800 -0.525 0.000 2.466 97 G HA2 0.398 4.360 3.960 0.004 0.000 0.316 97 G HA3 0.398 4.360 3.960 0.004 0.000 0.316 97 G C -0.144 174.447 174.900 -0.515 0.000 1.270 97 G CA -0.340 44.164 45.100 -0.993 0.000 0.982 97 G HN 1.181 nan 8.290 nan 0.000 0.506 98 G N -1.998 106.591 108.800 -0.352 0.000 3.439 98 G HA2 0.478 4.440 3.960 0.004 0.000 0.686 98 G HA3 0.478 4.440 3.960 0.004 0.000 0.686 98 G C 1.128 175.919 174.900 -0.182 0.000 1.075 98 G CA 0.752 45.736 45.100 -0.193 0.000 0.926 98 G HN 2.480 nan 8.290 nan 0.000 0.485 99 A N 2.046 124.896 122.820 0.050 0.000 1.903 99 A HA -0.199 4.123 4.320 0.004 0.000 0.219 99 A C 2.316 179.967 177.584 0.110 0.000 1.191 99 A CA 2.601 54.758 52.037 0.199 0.000 0.638 99 A CB -0.402 18.702 19.000 0.173 0.000 0.823 99 A HN 0.947 nan 8.150 nan 0.000 0.451 100 Q N -0.950 118.872 119.800 0.036 0.000 2.167 100 Q HA -0.078 4.264 4.340 0.004 0.000 0.202 100 Q C 1.938 177.954 176.000 0.026 0.000 0.970 100 Q CA 1.159 56.980 55.803 0.030 0.000 0.855 100 Q CB -0.214 28.529 28.738 0.010 0.000 0.911 100 Q HN 0.641 nan 8.270 nan 0.000 0.438 101 I N -0.335 120.212 120.570 -0.039 0.000 2.315 101 I HA -0.225 3.947 4.170 0.004 0.000 0.248 101 I C 1.750 177.906 176.117 0.064 0.000 1.117 101 I CA 1.464 62.762 61.300 -0.004 0.000 1.404 101 I CB -1.112 36.810 38.000 -0.130 0.000 1.071 101 I HN 0.204 nan 8.210 nan 0.000 0.419 102 Y N 1.407 121.701 120.300 -0.010 0.000 2.200 102 Y HA -0.195 4.357 4.550 0.004 0.000 0.290 102 Y C 2.495 178.453 175.900 0.097 0.000 1.137 102 Y CA 1.010 58.992 58.100 -0.196 0.000 1.163 102 Y CB -0.812 37.467 38.460 -0.302 0.000 0.988 102 Y HN 0.213 nan 8.280 nan 0.000 0.518 103 D N -0.067 120.468 120.400 0.225 0.000 2.117 103 D HA -0.157 4.486 4.640 0.004 0.000 0.197 103 D C 2.298 178.703 176.300 0.174 0.000 0.987 103 D CA 1.085 55.190 54.000 0.174 0.000 0.829 103 D CB -0.385 40.471 40.800 0.093 0.000 0.961 103 D HN 0.294 nan 8.370 nan 0.000 0.460 104 L N -0.610 120.694 121.223 0.134 0.000 2.083 104 L HA -0.150 4.193 4.340 0.004 0.000 0.209 104 L C 1.880 178.754 176.870 0.008 0.000 1.083 104 L CA 0.908 55.748 54.840 -0.001 0.000 0.752 104 L CB -0.249 41.716 42.059 -0.156 0.000 0.899 104 L HN -0.015 nan 8.230 nan 0.000 0.433 105 F N -1.802 118.367 119.950 0.364 0.000 2.727 105 F HA 0.018 4.547 4.527 0.003 0.000 0.302 105 F C 1.799 177.972 175.800 0.623 0.000 1.097 105 F CA -0.213 58.138 58.000 0.584 0.000 1.330 105 F CB 0.050 39.400 39.000 0.583 0.000 1.084 105 F HN -0.088 nan 8.300 nan 0.000 0.578 106 L N 1.900 123.500 121.223 0.629 0.000 2.051 106 L HA -0.142 4.200 4.340 0.004 0.000 0.214 106 L C -0.683 176.272 176.870 0.142 0.000 1.076 106 L CA 2.262 57.348 54.840 0.410 0.000 0.758 106 L CB -1.636 40.591 42.059 0.280 0.000 0.890 106 L HN -0.058 nan 8.230 nan 0.000 0.433 107 P HA -0.090 nan 4.420 nan 0.000 0.230 107 P C 0.265 177.307 177.300 -0.429 0.000 1.158 107 P CA 1.303 64.175 63.100 -0.379 0.000 0.769 107 P CB -0.035 31.230 31.700 -0.727 0.000 0.807 108 Y N -2.929 117.519 120.300 0.246 0.000 2.453 108 Y HA 0.215 4.767 4.550 0.004 0.000 0.247 108 Y C 1.044 177.074 175.900 0.217 0.000 1.124 108 Y CA -0.656 57.593 58.100 0.248 0.000 1.243 108 Y CB -0.248 38.480 38.460 0.445 0.000 1.213 108 Y HN -0.297 nan 8.280 nan 0.000 0.523 109 V N 2.535 122.611 119.914 0.269 0.000 2.655 109 V HA -0.016 4.106 4.120 0.004 0.000 0.300 109 V C 0.356 176.581 176.094 0.218 0.000 1.044 109 V CA 0.928 63.289 62.300 0.102 0.000 1.095 109 V CB 0.911 32.458 31.823 -0.461 0.000 0.952 109 V HN 0.366 nan 8.190 nan 0.000 0.485 110 D N 4.550 125.082 120.400 0.220 0.000 2.473 110 D HA 0.203 4.845 4.640 0.004 0.000 0.230 110 D C 0.288 176.817 176.300 0.380 0.000 1.097 110 D CA 0.263 54.405 54.000 0.237 0.000 0.861 110 D CB 0.898 41.775 40.800 0.129 0.000 1.114 110 D HN 0.508 nan 8.370 nan 0.000 0.500 111 K N 0.781 121.366 120.400 0.309 0.000 2.525 111 K HA 0.461 4.784 4.320 0.004 0.000 0.254 111 K C -1.702 174.962 176.600 0.107 0.000 0.934 111 K CA -0.474 55.963 56.287 0.250 0.000 0.802 111 K CB 2.113 34.714 32.500 0.168 0.000 1.295 111 K HN -0.168 nan 8.250 nan 0.000 0.433 112 L N 4.521 125.741 121.223 -0.005 0.000 2.319 112 L HA 0.446 4.788 4.340 0.004 0.000 0.281 112 L C -1.247 175.690 176.870 0.111 0.000 1.005 112 L CA -0.947 53.913 54.840 0.034 0.000 0.828 112 L CB 0.996 42.929 42.059 -0.211 0.000 1.227 112 L HN 0.577 nan 8.230 nan 0.000 0.415 113 Y N 4.502 124.979 120.300 0.295 0.000 2.491 113 Y HA 0.500 5.053 4.550 0.004 0.000 0.334 113 Y C 0.099 176.168 175.900 0.281 0.000 0.969 113 Y CA -0.467 57.841 58.100 0.347 0.000 1.241 113 Y CB 0.755 39.468 38.460 0.422 0.000 1.105 113 Y HN 0.368 nan 8.280 nan 0.000 0.503 114 I N 3.230 124.020 120.570 0.367 0.000 2.410 114 I HA 0.272 4.444 4.170 0.004 0.000 0.286 114 I C -0.344 175.934 176.117 0.269 0.000 1.009 114 I CA -0.598 60.828 61.300 0.210 0.000 1.111 114 I CB 1.753 39.835 38.000 0.136 0.000 1.262 114 I HN 0.417 nan 8.210 nan 0.000 0.443 115 T N 6.310 120.981 114.554 0.195 0.000 2.743 115 T HA 0.271 4.623 4.350 0.004 0.000 0.293 115 T C -0.031 174.711 174.700 0.070 0.000 0.945 115 T CA -0.538 61.651 62.100 0.147 0.000 1.030 115 T CB 0.433 69.363 68.868 0.104 0.000 0.912 115 T HN 0.396 nan 8.240 nan 0.000 0.483 116 K N 3.836 124.332 120.400 0.161 0.000 2.281 116 K HA 0.428 4.751 4.320 0.004 0.000 0.272 116 K C -0.392 176.315 176.600 0.179 0.000 1.048 116 K CA -0.431 55.942 56.287 0.144 0.000 0.898 116 K CB 1.226 33.848 32.500 0.203 0.000 1.128 116 K HN 0.548 nan 8.250 nan 0.000 0.460 117 I N 3.339 123.919 120.570 0.017 0.000 2.325 117 I HA 0.081 4.254 4.170 0.004 0.000 0.291 117 I C 0.580 176.835 176.117 0.230 0.000 1.019 117 I CA -0.504 60.805 61.300 0.015 0.000 1.302 117 I CB 0.543 38.295 38.000 -0.413 0.000 1.401 117 I HN 0.521 nan 8.210 nan 0.000 0.485 118 H N 5.859 124.993 119.070 0.107 0.000 3.268 118 H HA 0.161 4.720 4.556 0.004 0.000 0.213 118 H C -0.581 174.817 175.328 0.117 0.000 1.858 118 H CA -0.122 55.985 56.048 0.099 0.000 1.386 118 H CB -0.291 29.549 29.762 0.130 0.000 1.734 118 H HN 0.538 nan 8.280 nan 0.000 0.612 119 H N 0.090 119.158 119.070 -0.002 0.000 3.037 119 H HA 0.442 5.000 4.556 0.004 0.000 0.336 119 H C -1.650 173.519 175.328 -0.264 0.000 1.323 119 H CA -0.558 55.361 56.048 -0.214 0.000 1.159 119 H CB 1.292 30.737 29.762 -0.528 0.000 1.882 119 H HN 0.332 nan 8.280 nan 0.000 0.535 120 A N 3.575 125.887 122.820 -0.847 0.000 2.277 120 A HA 0.550 4.873 4.320 0.004 0.000 0.318 120 A C -1.312 176.017 177.584 -0.424 0.000 1.339 120 A CA -0.399 51.384 52.037 -0.422 0.000 0.875 120 A CB -0.520 18.308 19.000 -0.288 0.000 1.158 120 A HN 0.379 nan 8.150 nan 0.000 0.514 121 F N 0.227 120.211 119.950 0.056 0.000 2.410 121 F HA 0.512 5.041 4.527 0.004 0.000 0.324 121 F C 0.895 176.736 175.800 0.070 0.000 1.093 121 F CA -0.582 57.494 58.000 0.127 0.000 1.028 121 F CB 0.897 40.014 39.000 0.195 0.000 1.309 121 F HN 0.594 nan 8.300 nan 0.000 0.499 122 E N 0.212 120.582 120.200 0.283 0.000 2.223 122 E HA 0.517 4.869 4.350 0.004 0.000 0.282 122 E C -0.347 176.310 176.600 0.095 0.000 1.046 122 E CA -0.071 56.421 56.400 0.154 0.000 0.857 122 E CB 0.561 30.333 29.700 0.120 0.000 1.055 122 E HN 0.707 nan 8.360 nan 0.000 0.409 123 G N 2.837 111.656 108.800 0.032 0.000 2.672 123 G HA2 0.382 4.345 3.960 0.004 0.000 0.292 123 G HA3 0.382 4.345 3.960 0.004 0.000 0.292 123 G C -0.755 174.072 174.900 -0.121 0.000 1.375 123 G CA -0.498 44.529 45.100 -0.121 0.000 0.890 123 G HN 0.597 nan 8.290 nan 0.000 0.476 124 D N -1.857 118.438 120.400 -0.175 0.000 2.520 124 D HA 0.222 4.864 4.640 0.004 0.000 0.223 124 D C 0.561 176.855 176.300 -0.010 0.000 1.186 124 D CA 0.054 54.046 54.000 -0.014 0.000 0.821 124 D CB 1.081 41.888 40.800 0.012 0.000 1.072 124 D HN 0.448 nan 8.370 nan 0.000 0.518 125 T N -0.732 113.647 114.554 -0.292 0.000 2.909 125 T HA 0.635 4.987 4.350 0.004 0.000 0.299 125 T C -1.953 172.511 174.700 -0.393 0.000 1.073 125 T CA -0.587 61.442 62.100 -0.119 0.000 0.999 125 T CB 0.838 69.683 68.868 -0.039 0.000 1.098 125 T HN -0.078 nan 8.240 nan 0.000 0.477 126 F N 2.321 122.328 119.950 0.095 0.000 2.588 126 F HA 0.603 5.131 4.527 0.003 0.000 0.314 126 F C -0.506 175.400 175.800 0.177 0.000 1.069 126 F CA -1.357 56.719 58.000 0.128 0.000 0.931 126 F CB 1.353 40.405 39.000 0.086 0.000 1.260 126 F HN 0.530 nan 8.300 nan 0.000 0.465 127 F N 4.965 125.034 119.950 0.199 0.000 2.471 127 F HA 0.444 4.973 4.527 0.004 0.000 0.365 127 F C -2.216 173.636 175.800 0.086 0.000 1.095 127 F CA -3.018 55.022 58.000 0.067 0.000 1.174 127 F CB 0.247 39.220 39.000 -0.045 0.000 1.105 127 F HN 0.178 nan 8.300 nan 0.000 0.535 128 P HA -0.052 nan 4.420 nan 0.000 0.266 128 P C -0.574 176.505 177.300 -0.369 0.000 1.193 128 P CA 0.111 63.032 63.100 -0.298 0.000 0.770 128 P CB 0.425 31.971 31.700 -0.257 0.000 0.836 129 E N 2.179 122.278 120.200 -0.168 0.000 2.437 129 E HA 0.071 4.424 4.350 0.004 0.000 0.263 129 E C 0.041 176.560 176.600 -0.135 0.000 1.030 129 E CA 0.874 57.204 56.400 -0.117 0.000 0.934 129 E CB 0.208 29.868 29.700 -0.068 0.000 0.943 129 E HN 0.417 nan 8.360 nan 0.000 0.444 130 M N 1.439 120.984 119.600 -0.092 0.000 2.433 130 M HA 0.122 4.604 4.480 0.004 0.000 0.290 130 M C -0.713 175.584 176.300 -0.005 0.000 1.173 130 M CA -0.966 54.302 55.300 -0.054 0.000 0.905 130 M CB 2.200 34.736 32.600 -0.105 0.000 1.692 130 M HN 0.188 nan 8.290 nan 0.000 0.462 131 D N 3.215 123.651 120.400 0.059 0.000 2.359 131 D HA 0.146 4.788 4.640 0.004 0.000 0.250 131 D C 0.605 177.007 176.300 0.171 0.000 1.264 131 D CA 0.053 54.101 54.000 0.079 0.000 0.911 131 D CB 0.758 41.599 40.800 0.068 0.000 1.056 131 D HN 0.447 nan 8.370 nan 0.000 0.499 132 M N 2.229 121.888 119.600 0.097 0.000 2.619 132 M HA -0.054 4.428 4.480 0.004 0.000 0.251 132 M C 1.825 178.227 176.300 0.169 0.000 1.106 132 M CA 0.537 55.913 55.300 0.128 0.000 1.086 132 M CB -1.109 31.444 32.600 -0.077 0.000 1.465 132 M HN 0.435 nan 8.290 nan 0.000 0.506 133 T N -2.711 111.906 114.554 0.104 0.000 3.072 133 T HA -0.063 4.289 4.350 0.004 0.000 0.266 133 T C 1.241 175.959 174.700 0.030 0.000 1.127 133 T CA 1.139 63.276 62.100 0.061 0.000 1.107 133 T CB -0.676 68.209 68.868 0.028 0.000 0.910 133 T HN 0.461 nan 8.240 nan 0.000 0.513 134 N N -0.412 118.297 118.700 0.016 0.000 2.461 134 N HA 0.181 4.923 4.740 0.004 0.000 0.188 134 N C -0.627 174.636 175.510 -0.412 0.000 1.134 134 N CA -0.010 52.911 53.050 -0.214 0.000 0.878 134 N CB 0.142 38.435 38.487 -0.324 0.000 0.972 134 N HN 0.493 nan 8.380 nan 0.000 0.456 135 W N 1.101 122.394 121.300 -0.012 0.000 2.689 135 W HA 0.457 5.119 4.660 0.005 0.000 0.340 135 W C -0.032 176.555 176.519 0.113 0.000 1.060 135 W CA -0.878 56.484 57.345 0.029 0.000 1.218 135 W CB 1.167 30.591 29.460 -0.060 0.000 1.410 135 W HN -0.368 nan 8.180 nan 0.000 0.528 136 K N 2.282 122.937 120.400 0.425 0.000 2.426 136 K HA 0.246 4.568 4.320 0.004 0.000 0.254 136 K C -0.795 176.018 176.600 0.355 0.000 0.936 136 K CA -0.589 55.886 56.287 0.313 0.000 0.801 136 K CB 1.714 34.312 32.500 0.164 0.000 1.139 136 K HN 0.632 nan 8.250 nan 0.000 0.424 137 E N 3.389 123.749 120.200 0.267 0.000 2.299 137 E HA 0.036 4.388 4.350 0.004 0.000 0.272 137 E C 0.585 177.208 176.600 0.038 0.000 1.043 137 E CA -0.276 56.135 56.400 0.018 0.000 0.895 137 E CB 0.817 30.491 29.700 -0.044 0.000 1.011 137 E HN 0.521 nan 8.360 nan 0.000 0.432 138 V N 2.844 122.775 119.914 0.029 0.000 3.621 138 V HA 0.393 4.516 4.120 0.004 0.000 0.263 138 V C -0.041 176.154 176.094 0.170 0.000 1.272 138 V CA -0.138 62.215 62.300 0.089 0.000 1.080 138 V CB -0.173 31.706 31.823 0.093 0.000 0.816 138 V HN 0.511 nan 8.190 nan 0.000 0.451 139 F N -0.392 119.518 119.950 -0.066 0.000 2.650 139 F HA 0.777 5.306 4.527 0.004 0.000 0.310 139 F C -1.403 174.349 175.800 -0.081 0.000 1.112 139 F CA -0.803 57.173 58.000 -0.041 0.000 0.986 139 F CB 2.095 41.096 39.000 0.001 0.000 1.285 139 F HN -0.106 nan 8.300 nan 0.000 0.440 140 V N 4.674 124.064 119.914 -0.872 0.000 2.971 140 V HA 0.723 4.846 4.120 0.004 0.000 0.309 140 V C -1.836 173.714 176.094 -0.906 0.000 1.130 140 V CA -0.150 61.723 62.300 -0.712 0.000 0.964 140 V CB 2.109 33.667 31.823 -0.442 0.000 1.029 140 V HN 0.922 nan 8.190 nan 0.000 0.427 141 E N 3.968 123.870 120.200 -0.497 0.000 2.347 141 E HA 0.324 4.677 4.350 0.004 0.000 0.285 141 E C -1.515 174.890 176.600 -0.325 0.000 0.925 141 E CA -0.750 55.465 56.400 -0.309 0.000 0.779 141 E CB 1.906 31.568 29.700 -0.062 0.000 1.233 141 E HN 0.741 nan 8.360 nan 0.000 0.414 142 K N 2.504 122.614 120.400 -0.484 0.000 2.379 142 K HA 0.287 4.610 4.320 0.004 0.000 0.284 142 K C 0.193 176.345 176.600 -0.747 0.000 1.044 142 K CA 0.189 55.901 56.287 -0.958 0.000 0.974 142 K CB 0.627 32.586 32.500 -0.902 0.000 0.962 142 K HN 0.593 nan 8.250 nan 0.000 0.474 143 G N 2.871 110.985 108.800 -1.145 0.000 2.606 143 G HA2 0.158 4.121 3.960 0.004 0.000 0.252 143 G HA3 0.158 4.121 3.960 0.004 0.000 0.252 143 G C -0.811 173.596 174.900 -0.821 0.000 1.206 143 G CA -0.711 43.690 45.100 -1.166 0.000 0.861 143 G HN 0.604 nan 8.290 nan 0.000 0.561 144 L N 0.689 121.690 121.223 -0.369 0.000 2.369 144 L HA 0.425 4.767 4.340 0.004 0.000 0.279 144 L C 0.336 177.149 176.870 -0.095 0.000 1.108 144 L CA 0.164 54.909 54.840 -0.158 0.000 0.852 144 L CB 0.549 42.618 42.059 0.017 0.000 1.169 144 L HN 0.312 nan 8.230 nan 0.000 0.452 145 T N 5.379 119.853 114.554 -0.133 0.000 2.758 145 T HA 0.651 5.004 4.350 0.004 0.000 0.285 145 T C -0.766 173.918 174.700 -0.026 0.000 0.981 145 T CA -0.316 61.761 62.100 -0.038 0.000 0.965 145 T CB 0.933 69.747 68.868 -0.090 0.000 0.927 145 T HN 0.856 nan 8.240 nan 0.000 0.448 146 D N 1.616 122.016 120.400 0.000 0.000 3.145 146 D HA 0.193 4.835 4.640 0.004 0.000 0.345 146 D C 0.678 176.968 176.300 -0.016 0.000 1.391 146 D CA -0.641 53.352 54.000 -0.012 0.000 0.930 146 D CB 0.153 40.952 40.800 -0.002 0.000 1.451 146 D HN 0.205 nan 8.370 nan 0.000 0.555 147 E N 0.007 120.198 120.200 -0.015 0.000 2.097 147 E HA -0.123 4.230 4.350 0.004 0.000 0.196 147 E C 1.414 178.005 176.600 -0.014 0.000 1.000 147 E CA 1.813 58.201 56.400 -0.020 0.000 0.804 147 E CB -0.138 29.555 29.700 -0.012 0.000 0.740 147 E HN 0.405 nan 8.360 nan 0.000 0.454 148 K N -0.054 120.350 120.400 0.005 0.000 2.400 148 K HA 0.122 4.444 4.320 0.004 0.000 0.194 148 K C -0.038 176.583 176.600 0.035 0.000 1.033 148 K CA 0.303 56.601 56.287 0.019 0.000 1.021 148 K CB 0.356 32.874 32.500 0.030 0.000 0.808 148 K HN 0.043 nan 8.250 nan 0.000 0.505 149 N N 1.141 119.865 118.700 0.040 0.000 2.790 149 N HA 0.126 4.868 4.740 0.004 0.000 0.256 149 N C -2.589 172.943 175.510 0.037 0.000 1.409 149 N CA -1.072 52.026 53.050 0.081 0.000 0.799 149 N CB 1.696 40.288 38.487 0.175 0.000 1.170 149 N HN -0.131 nan 8.380 nan 0.000 0.507 150 P HA -0.067 nan 4.420 nan 0.000 0.217 150 P C -0.087 177.021 177.300 -0.319 0.000 1.151 150 P CA 1.213 64.135 63.100 -0.297 0.000 0.828 150 P CB 0.116 31.480 31.700 -0.560 0.000 0.788 151 Y N -0.963 119.375 120.300 0.063 0.000 2.298 151 Y HA 0.280 4.832 4.550 0.004 0.000 0.329 151 Y C 1.322 177.313 175.900 0.152 0.000 1.293 151 Y CA -0.168 57.976 58.100 0.073 0.000 1.388 151 Y CB -0.350 38.150 38.460 0.066 0.000 1.309 151 Y HN -0.356 nan 8.280 nan 0.000 0.544 152 T N 2.710 117.432 114.554 0.280 0.000 2.837 152 T HA 0.499 4.852 4.350 0.004 0.000 0.285 152 T C -1.345 173.397 174.700 0.069 0.000 0.984 152 T CA -0.385 61.755 62.100 0.066 0.000 1.049 152 T CB -0.121 68.757 68.868 0.016 0.000 0.947 152 T HN 0.535 nan 8.240 nan 0.000 0.472 153 Y N 0.579 120.685 120.300 -0.323 0.000 2.641 153 Y HA 0.682 5.235 4.550 0.005 0.000 0.333 153 Y C -2.351 173.260 175.900 -0.481 0.000 1.174 153 Y CA -1.759 56.151 58.100 -0.316 0.000 1.057 153 Y CB 1.034 39.311 38.460 -0.306 0.000 1.322 153 Y HN 0.479 nan 8.280 nan 0.000 0.457 154 Y N 0.885 120.951 120.300 -0.390 0.000 2.457 154 Y HA 0.505 5.057 4.550 0.004 0.000 0.343 154 Y C -1.309 174.331 175.900 -0.434 0.000 0.994 154 Y CA -1.533 56.268 58.100 -0.497 0.000 1.031 154 Y CB 1.778 40.052 38.460 -0.311 0.000 1.246 154 Y HN 0.624 nan 8.280 nan 0.000 0.449 155 Y N 3.228 123.429 120.300 -0.165 0.000 2.336 155 Y HA 0.353 4.905 4.550 0.004 0.000 0.335 155 Y C 0.336 176.126 175.900 -0.182 0.000 1.046 155 Y CA -0.118 57.884 58.100 -0.163 0.000 1.198 155 Y CB 0.499 38.724 38.460 -0.392 0.000 1.182 155 Y HN 0.474 nan 8.280 nan 0.000 0.502 156 H N 2.150 121.327 119.070 0.177 0.000 2.572 156 H HA 0.608 5.167 4.556 0.004 0.000 0.359 156 H C -1.163 174.160 175.328 -0.009 0.000 1.134 156 H CA -0.866 55.181 56.048 -0.002 0.000 1.187 156 H CB 2.346 32.052 29.762 -0.092 0.000 1.597 156 H HN 0.369 nan 8.280 nan 0.000 0.524 157 V N 3.701 123.576 119.914 -0.065 0.000 2.531 157 V HA 0.273 4.396 4.120 0.004 0.000 0.301 157 V C -1.143 174.793 176.094 -0.263 0.000 1.034 157 V CA -0.839 61.381 62.300 -0.133 0.000 0.865 157 V CB 1.284 33.062 31.823 -0.075 0.000 0.995 157 V HN 0.601 nan 8.190 nan 0.000 0.424 158 Y N 1.878 122.189 120.300 0.018 0.000 2.409 158 Y HA 0.659 5.212 4.550 0.004 0.000 0.343 158 Y C 0.328 176.389 175.900 0.268 0.000 0.973 158 Y CA -0.682 57.506 58.100 0.147 0.000 1.064 158 Y CB 2.028 40.563 38.460 0.126 0.000 1.207 158 Y HN 0.605 nan 8.280 nan 0.000 0.452 159 E N 1.356 121.835 120.200 0.466 0.000 2.299 159 E HA 0.413 4.766 4.350 0.004 0.000 0.260 159 E C -1.088 175.671 176.600 0.265 0.000 0.944 159 E CA -1.367 55.264 56.400 0.384 0.000 0.815 159 E CB 1.536 31.338 29.700 0.170 0.000 1.252 159 E HN 0.424 nan 8.360 nan 0.000 0.418 160 K N 1.457 121.786 120.400 -0.119 0.000 2.350 160 K HA 0.021 4.343 4.320 0.004 0.000 0.279 160 K C -0.195 176.263 176.600 -0.238 0.000 1.027 160 K CA -0.069 55.917 56.287 -0.502 0.000 0.969 160 K CB 0.604 32.768 32.500 -0.559 0.000 0.954 160 K HN 0.258 nan 8.250 nan 0.000 0.474 161 Q N 2.132 121.774 119.800 -0.263 0.000 2.311 161 Q HA -0.064 4.279 4.340 0.004 0.000 0.272 161 Q C 0.491 176.412 176.000 -0.131 0.000 1.012 161 Q CA 0.891 56.619 55.803 -0.126 0.000 0.891 161 Q CB 0.993 29.666 28.738 -0.107 0.000 1.201 161 Q HN 0.502 nan 8.270 nan 0.000 0.391 162 Q N 3.239 122.993 119.800 -0.076 0.000 2.137 162 Q HA 0.198 4.541 4.340 0.004 0.000 0.198 162 Q C -0.352 175.611 176.000 -0.063 0.000 0.960 162 Q CA 0.421 56.183 55.803 -0.068 0.000 0.847 162 Q CB 0.230 28.944 28.738 -0.040 0.000 0.915 162 Q HN 0.694 nan 8.270 nan 0.000 0.448 163 L N 0.693 121.885 121.223 -0.051 0.000 2.344 163 L HA -0.139 4.204 4.340 0.004 0.000 0.542 163 L C -1.176 175.676 176.870 -0.031 0.000 1.001 163 L CA -0.635 54.179 54.840 -0.043 0.000 1.242 163 L CB -0.426 41.601 42.059 -0.054 0.000 1.749 163 L HN -0.016 nan 8.230 nan 0.000 0.902 164 V N 5.323 125.223 119.914 -0.023 0.000 2.385 164 V HA 0.388 4.510 4.120 0.004 0.000 0.269 164 V C -1.016 175.068 176.094 -0.017 0.000 1.043 164 V CA -1.194 61.096 62.300 -0.017 0.000 0.906 164 V CB 0.876 32.691 31.823 -0.012 0.000 0.995 164 V HN 0.584 nan 8.190 nan 0.000 0.467 165 P HA 0.326 nan 4.420 nan 0.000 0.268 165 P C 0.161 177.453 177.300 -0.012 0.000 1.208 165 P CA -0.101 62.989 63.100 -0.015 0.000 0.777 165 P CB 0.410 32.102 31.700 -0.014 0.000 0.875 166 R N 0.000 120.493 120.500 -0.012 0.000 2.786 166 R HA 0.000 4.342 4.340 0.004 0.000 0.208 166 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 166 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 166 R HN 0.000 nan 8.270 nan 0.000 0.535