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 2hsz_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTQFKLIGF DLDGTLVNSL PDLALSINSA LKDVNLPQAS ENLVXTWIGN DATA SEQUENCE GADVLSQRAV DWACKQAEKE LTEDEFKYFK RQFGFYYGEN LCNISRLYPN DATA SEQUENCE VKETLEALKA QGYILAVVTN KPTKHVQPIL TAFGIDHLFS EXLGGQSLPE DATA SEQUENCE IKPHPAPFYY LCGKFGLYPK QILFVGDSQN DIFAAHSAGC AVVGLTYGYN DATA SEQUENCE YNIPIAQSKP DWIFDDFADI LKITQ 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.896 174.900 -0.007 0.000 0.946 0 G CA 0.000 45.072 45.100 -0.046 0.000 0.502 3 Q N 0.244 119.823 119.800 -0.370 0.000 2.432 3 Q HA 0.171 4.511 4.340 0.001 0.000 0.205 3 Q C -0.290 175.610 176.000 -0.165 0.000 0.945 3 Q CA 0.321 55.953 55.803 -0.285 0.000 0.924 3 Q CB -0.350 28.174 28.738 -0.357 0.000 1.016 3 Q HN 0.615 nan 8.270 nan 0.000 0.503 4 F N 1.902 121.940 119.950 0.146 0.000 2.443 4 F HA 0.236 4.764 4.527 0.001 0.000 0.353 4 F C 1.321 177.259 175.800 0.231 0.000 1.101 4 F CA -0.376 57.723 58.000 0.165 0.000 1.226 4 F CB 0.756 39.826 39.000 0.116 0.000 1.140 4 F HN -0.192 nan 8.300 nan 0.000 0.557 5 K N 1.947 122.561 120.400 0.357 0.000 2.399 5 K HA 0.329 4.649 4.320 0.001 0.000 0.196 5 K C -0.330 176.401 176.600 0.218 0.000 1.117 5 K CA 0.251 56.674 56.287 0.227 0.000 0.965 5 K CB 0.654 33.236 32.500 0.136 0.000 0.983 5 K HN 0.608 nan 8.250 nan 0.000 0.531 6 L N 0.922 122.242 121.223 0.162 0.000 2.431 6 L HA 0.532 4.872 4.340 0.001 0.000 0.266 6 L C -1.577 175.237 176.870 -0.093 0.000 0.978 6 L CA -0.749 54.094 54.840 0.005 0.000 0.822 6 L CB 1.761 43.754 42.059 -0.110 0.000 1.310 6 L HN -0.106 nan 8.230 nan 0.000 0.409 7 I N 4.004 124.472 120.570 -0.171 0.000 2.418 7 I HA 0.548 4.718 4.170 0.001 0.000 0.287 7 I C 0.322 176.171 176.117 -0.447 0.000 1.008 7 I CA -0.512 60.528 61.300 -0.432 0.000 1.104 7 I CB 1.820 39.502 38.000 -0.530 0.000 1.264 7 I HN 0.678 nan 8.210 nan 0.000 0.438 8 G N 5.177 113.593 108.800 -0.640 0.000 2.417 8 G HA2 0.799 4.759 3.960 0.001 0.000 0.334 8 G HA3 0.799 4.759 3.960 0.001 0.000 0.334 8 G C -1.325 172.777 174.900 -1.330 0.000 1.150 8 G CA -0.316 44.490 45.100 -0.490 0.000 0.923 8 G HN 0.360 nan 8.290 nan 0.000 0.485 9 F N -0.341 119.344 119.950 -0.442 0.000 2.578 9 F HA 0.337 4.864 4.527 0.001 0.000 0.311 9 F C -0.003 175.697 175.800 -0.167 0.000 1.094 9 F CA -0.910 56.808 58.000 -0.470 0.000 0.923 9 F CB 2.409 41.358 39.000 -0.084 0.000 1.230 9 F HN 0.433 nan 8.300 nan 0.000 0.450 10 D N 1.236 121.683 120.400 0.078 0.000 2.371 10 D HA 0.225 4.865 4.640 0.001 0.000 0.242 10 D C 0.294 176.684 176.300 0.150 0.000 1.218 10 D CA 0.107 54.246 54.000 0.231 0.000 0.945 10 D CB 1.051 41.988 40.800 0.228 0.000 1.137 10 D HN 0.565 nan 8.370 nan 0.000 0.464 11 L N 0.154 121.447 121.223 0.117 0.000 2.738 11 L HA 0.204 4.544 4.340 0.001 0.000 0.178 11 L C -0.149 176.771 176.870 0.084 0.000 1.281 11 L CA -0.261 54.621 54.840 0.070 0.000 0.864 11 L CB 0.025 42.120 42.059 0.060 0.000 1.224 11 L HN 0.348 nan 8.230 nan 0.000 0.520 12 D N 1.107 121.579 120.400 0.120 0.000 2.412 12 D HA 0.202 4.842 4.640 0.001 0.000 0.257 12 D C 0.796 177.096 176.300 -0.001 0.000 1.217 12 D CA 1.249 55.353 54.000 0.173 0.000 0.897 12 D CB 0.888 41.863 40.800 0.291 0.000 1.132 12 D HN 0.692 nan 8.370 nan 0.000 0.493 13 G N 2.249 110.969 108.800 -0.135 0.000 2.175 13 G HA2 -0.302 3.658 3.960 0.001 0.000 0.244 13 G HA3 -0.302 3.658 3.960 0.001 0.000 0.244 13 G C 1.025 175.799 174.900 -0.211 0.000 0.982 13 G CA 0.594 45.318 45.100 -0.627 0.000 0.641 13 G HN 0.544 nan 8.290 nan 0.000 0.527 14 T N -0.503 114.065 114.554 0.023 0.000 3.221 14 T HA 0.350 4.700 4.350 0.001 0.000 0.250 14 T C 2.294 177.101 174.700 0.179 0.000 0.988 14 T CA 0.918 63.073 62.100 0.091 0.000 1.163 14 T CB 0.073 69.004 68.868 0.104 0.000 1.098 14 T HN 0.139 nan 8.240 nan 0.000 0.422 15 L N 0.855 122.138 121.223 0.099 0.000 2.200 15 L HA 0.316 4.656 4.340 0.001 0.000 0.200 15 L C 0.105 176.914 176.870 -0.101 0.000 1.072 15 L CA 0.464 55.245 54.840 -0.098 0.000 0.787 15 L CB 0.260 42.237 42.059 -0.137 0.000 0.957 15 L HN 0.041 nan 8.230 nan 0.000 0.459 16 V N 0.339 120.208 119.914 -0.075 0.000 2.495 16 V HA 0.232 4.352 4.120 0.001 0.000 0.298 16 V C -0.450 175.509 176.094 -0.225 0.000 1.031 16 V CA -0.752 61.359 62.300 -0.314 0.000 0.871 16 V CB 1.652 33.275 31.823 -0.334 0.000 0.988 16 V HN 0.141 nan 8.190 nan 0.000 0.432 17 N N 2.739 121.040 118.700 -0.664 0.000 2.663 17 N HA 0.069 4.810 4.740 0.001 0.000 0.250 17 N C 1.091 176.546 175.510 -0.092 0.000 1.129 17 N CA 0.356 53.131 53.050 -0.458 0.000 0.995 17 N CB 0.778 38.762 38.487 -0.837 0.000 1.324 17 N HN 0.766 nan 8.380 nan 0.000 0.512 18 S N 2.143 117.922 115.700 0.132 0.000 2.548 18 S HA -0.035 4.435 4.470 0.001 0.000 0.215 18 S C 1.712 176.362 174.600 0.084 0.000 0.976 18 S CA -0.319 57.966 58.200 0.142 0.000 0.908 18 S CB -0.143 63.184 63.200 0.210 0.000 0.781 18 S HN 0.398 nan 8.310 nan 0.000 0.519 19 L N 3.216 124.447 121.223 0.013 0.000 2.021 19 L HA 0.030 4.370 4.340 0.001 0.000 0.215 19 L C -1.151 175.655 176.870 -0.106 0.000 1.074 19 L CA 2.085 56.793 54.840 -0.220 0.000 0.760 19 L CB -1.532 40.242 42.059 -0.475 0.000 0.889 19 L HN 0.150 nan 8.230 nan 0.000 0.433 20 P HA -0.121 nan 4.420 nan 0.000 0.215 20 P C 1.006 178.313 177.300 0.012 0.000 1.153 20 P CA 1.683 64.765 63.100 -0.030 0.000 0.853 20 P CB -0.089 31.597 31.700 -0.022 0.000 0.788 21 D N -1.032 119.412 120.400 0.073 0.000 2.149 21 D HA -0.034 4.606 4.640 0.001 0.000 0.201 21 D C 2.085 178.515 176.300 0.216 0.000 0.972 21 D CA 0.812 54.907 54.000 0.158 0.000 0.835 21 D CB -0.594 40.341 40.800 0.225 0.000 0.966 21 D HN 0.149 nan 8.370 nan 0.000 0.476 22 L N 0.883 122.173 121.223 0.112 0.000 2.042 22 L HA -0.172 4.168 4.340 0.001 0.000 0.210 22 L C 2.551 179.454 176.870 0.054 0.000 1.076 22 L CA 1.312 56.155 54.840 0.004 0.000 0.749 22 L CB -0.384 41.596 42.059 -0.131 0.000 0.893 22 L HN -0.028 nan 8.230 nan 0.000 0.432 23 A N -0.598 122.208 122.820 -0.022 0.000 1.898 23 A HA -0.191 4.129 4.320 0.001 0.000 0.216 23 A C 2.474 180.049 177.584 -0.015 0.000 1.181 23 A CA 1.754 53.758 52.037 -0.055 0.000 0.620 23 A CB -1.002 17.932 19.000 -0.111 0.000 0.819 23 A HN 0.263 nan 8.150 nan 0.000 0.442 24 L N -0.254 120.973 121.223 0.007 0.000 2.046 24 L HA -0.116 4.224 4.340 0.001 0.000 0.208 24 L C 2.712 179.586 176.870 0.006 0.000 1.077 24 L CA 2.830 57.668 54.840 -0.004 0.000 0.747 24 L CB -1.348 40.710 42.059 -0.001 0.000 0.896 24 L HN 0.630 nan 8.230 nan 0.000 0.432 25 S N -0.715 115.058 115.700 0.122 0.000 2.357 25 S HA -0.085 4.386 4.470 0.001 0.000 0.221 25 S C 1.853 176.592 174.600 0.232 0.000 1.031 25 S CA 1.594 59.947 58.200 0.255 0.000 0.982 25 S CB -0.377 63.124 63.200 0.502 0.000 0.853 25 S HN 0.626 nan 8.310 nan 0.000 0.458 26 I N 2.148 122.743 120.570 0.042 0.000 2.286 26 I HA -0.192 3.979 4.170 0.001 0.000 0.248 26 I C 1.797 177.915 176.117 0.003 0.000 1.115 26 I CA 1.041 62.142 61.300 -0.330 0.000 1.392 26 I CB -0.088 37.612 38.000 -0.499 0.000 1.065 26 I HN 0.186 nan 8.210 nan 0.000 0.418 27 N N 0.151 118.867 118.700 0.027 0.000 2.270 27 N HA -0.111 4.629 4.740 0.001 0.000 0.181 27 N C 1.941 177.475 175.510 0.040 0.000 1.016 27 N CA 1.367 54.455 53.050 0.062 0.000 0.870 27 N CB -0.189 38.314 38.487 0.027 0.000 0.979 27 N HN 0.269 nan 8.380 nan 0.000 0.431 28 S N 0.837 116.491 115.700 -0.076 0.000 2.382 28 S HA -0.043 4.427 4.470 0.001 0.000 0.228 28 S C 2.075 176.695 174.600 0.032 0.000 1.027 28 S CA 1.078 59.147 58.200 -0.219 0.000 0.991 28 S CB -0.184 62.504 63.200 -0.852 0.000 0.823 28 S HN 0.484 nan 8.310 nan 0.000 0.469 29 A N 1.496 124.430 122.820 0.190 0.000 1.897 29 A HA 0.078 4.398 4.320 0.001 0.000 0.215 29 A C 2.109 179.961 177.584 0.447 0.000 1.181 29 A CA 0.925 53.145 52.037 0.306 0.000 0.620 29 A CB -0.734 18.248 19.000 -0.031 0.000 0.821 29 A HN 0.421 nan 8.150 nan 0.000 0.443 30 L N -0.376 121.131 121.223 0.475 0.000 2.013 30 L HA -0.268 4.072 4.340 0.001 0.000 0.212 30 L C 2.651 179.673 176.870 0.252 0.000 1.073 30 L CA 2.140 57.200 54.840 0.366 0.000 0.753 30 L CB -0.424 41.804 42.059 0.281 0.000 0.890 30 L HN 0.486 nan 8.230 nan 0.000 0.432 31 K N 0.016 120.537 120.400 0.200 0.000 2.063 31 K HA -0.221 4.099 4.320 0.001 0.000 0.208 31 K C 1.570 178.286 176.600 0.193 0.000 1.048 31 K CA 1.871 58.252 56.287 0.157 0.000 0.928 31 K CB -0.031 32.532 32.500 0.105 0.000 0.713 31 K HN 0.275 nan 8.250 nan 0.000 0.442 32 D N 0.189 120.743 120.400 0.257 0.000 2.264 32 D HA -0.108 4.532 4.640 0.001 0.000 0.208 32 D C 1.339 177.863 176.300 0.374 0.000 0.966 32 D CA 1.164 55.357 54.000 0.321 0.000 0.864 32 D CB 0.247 41.265 40.800 0.364 0.000 0.933 32 D HN 0.276 nan 8.370 nan 0.000 0.499 33 V N -2.034 118.088 119.914 0.346 0.000 3.177 33 V HA 0.272 4.392 4.120 0.001 0.000 0.342 33 V C 0.333 176.527 176.094 0.167 0.000 1.379 33 V CA -0.420 62.056 62.300 0.292 0.000 1.191 33 V CB -0.877 31.158 31.823 0.353 0.000 1.167 33 V HN -0.023 nan 8.190 nan 0.000 0.471 34 N N 0.291 119.080 118.700 0.148 0.000 2.740 34 N HA -0.193 4.547 4.740 0.001 0.000 0.248 34 N C -0.582 174.967 175.510 0.066 0.000 1.062 34 N CA 0.874 53.980 53.050 0.094 0.000 0.704 34 N CB -1.403 37.124 38.487 0.067 0.000 0.968 34 N HN 0.776 nan 8.380 nan 0.000 0.547 35 L N -0.037 121.236 121.223 0.083 0.000 2.330 35 L HA 0.682 5.022 4.340 0.001 0.000 0.271 35 L C -1.706 175.211 176.870 0.079 0.000 1.013 35 L CA -2.054 52.814 54.840 0.046 0.000 0.816 35 L CB 1.456 43.529 42.059 0.023 0.000 1.287 35 L HN -0.005 nan 8.230 nan 0.000 0.435 36 P HA 0.073 nan 4.420 nan 0.000 0.269 36 P C -1.378 176.093 177.300 0.285 0.000 1.215 36 P CA -0.290 62.877 63.100 0.111 0.000 0.780 36 P CB 0.587 32.290 31.700 0.005 0.000 0.898 37 Q N 0.224 120.190 119.800 0.276 0.000 2.214 37 Q HA 0.625 4.965 4.340 0.001 0.000 0.251 37 Q C -0.261 175.918 176.000 0.298 0.000 0.936 37 Q CA -0.808 55.155 55.803 0.267 0.000 0.894 37 Q CB 1.499 30.320 28.738 0.139 0.000 1.252 37 Q HN 0.516 nan 8.270 nan 0.000 0.448 38 A N 1.206 124.086 122.820 0.100 0.000 2.325 38 A HA 0.546 4.867 4.320 0.001 0.000 0.333 38 A C -0.054 177.396 177.584 -0.223 0.000 1.155 38 A CA -0.671 51.219 52.037 -0.245 0.000 0.814 38 A CB 1.023 19.680 19.000 -0.571 0.000 1.206 38 A HN 0.780 nan 8.150 nan 0.000 0.482 39 S N 0.952 116.491 115.700 -0.269 0.000 2.576 39 S HA 0.084 4.555 4.470 0.001 0.000 0.272 39 S C 0.533 174.945 174.600 -0.313 0.000 1.352 39 S CA 0.538 58.602 58.200 -0.227 0.000 1.021 39 S CB 0.447 63.531 63.200 -0.195 0.000 0.887 39 S HN 0.644 nan 8.310 nan 0.000 0.542 40 E N 1.100 121.160 120.200 -0.234 0.000 2.106 40 E HA -0.124 4.227 4.350 0.001 0.000 0.192 40 E C 1.960 178.371 176.600 -0.315 0.000 0.984 40 E CA 1.099 57.346 56.400 -0.254 0.000 0.806 40 E CB -0.255 29.342 29.700 -0.172 0.000 0.750 40 E HN 0.739 nan 8.360 nan 0.000 0.458 41 N N 0.358 118.894 118.700 -0.273 0.000 2.120 41 N HA -0.164 4.577 4.740 0.001 0.000 0.188 41 N C 1.818 177.078 175.510 -0.416 0.000 1.024 41 N CA 0.810 53.696 53.050 -0.273 0.000 0.852 41 N CB -0.018 38.357 38.487 -0.185 0.000 1.003 41 N HN 0.138 nan 8.380 nan 0.000 0.424 42 L N 1.737 122.633 121.223 -0.545 0.000 2.017 42 L HA -0.013 4.328 4.340 0.001 0.000 0.208 42 L C 1.184 177.193 176.870 -1.435 0.000 1.073 42 L CA 0.931 55.244 54.840 -0.878 0.000 0.745 42 L CB -0.618 40.863 42.059 -0.963 0.000 0.894 42 L HN -0.142 nan 8.230 nan 0.000 0.432 46 W N 2.092 123.391 121.300 -0.001 0.000 3.077 46 W HA 0.567 5.227 4.660 0.000 0.000 0.266 46 W C 0.675 177.239 176.519 0.074 0.000 1.300 46 W CA -1.483 55.898 57.345 0.061 0.000 1.586 46 W CB -0.254 29.211 29.460 0.009 0.000 1.103 46 W HN 0.331 nan 8.180 nan 0.000 0.652 47 I N 0.720 121.393 120.570 0.171 0.000 2.474 47 I HA 0.408 4.578 4.170 0.001 0.000 0.287 47 I C 1.413 177.582 176.117 0.086 0.000 1.048 47 I CA 1.162 62.524 61.300 0.104 0.000 1.383 47 I CB 0.697 38.690 38.000 -0.012 0.000 1.412 47 I HN 0.174 nan 8.210 nan 0.000 0.531 48 G N 4.380 113.271 108.800 0.152 0.000 2.977 48 G HA2 -0.179 3.781 3.960 0.001 0.000 0.211 48 G HA3 -0.179 3.781 3.960 0.001 0.000 0.211 48 G C 0.256 175.270 174.900 0.191 0.000 0.994 48 G CA -0.399 44.796 45.100 0.158 0.000 0.795 48 G HN 0.642 nan 8.290 nan 0.000 0.518 49 N N 0.605 119.425 118.700 0.200 0.000 2.291 49 N HA 0.509 5.250 4.740 0.001 0.000 0.244 49 N C 0.539 176.129 175.510 0.134 0.000 1.216 49 N CA 0.669 53.818 53.050 0.166 0.000 0.879 49 N CB 1.732 40.329 38.487 0.182 0.000 1.167 49 N HN 1.206 nan 8.380 nan 0.000 0.515 50 G N 0.225 109.104 108.800 0.132 0.000 2.662 50 G HA2 -0.008 3.953 3.960 0.001 0.000 0.686 50 G HA3 -0.008 3.953 3.960 0.001 0.000 0.686 50 G C 0.513 175.495 174.900 0.136 0.000 1.271 50 G CA -0.464 44.705 45.100 0.114 0.000 0.816 50 G HN 0.202 nan 8.290 nan 0.000 0.608 51 A N -0.505 122.387 122.820 0.119 0.000 1.968 51 A HA 0.124 4.445 4.320 0.001 0.000 0.217 51 A C 1.985 179.683 177.584 0.190 0.000 1.169 51 A CA 2.353 54.480 52.037 0.150 0.000 0.638 51 A CB -0.288 18.752 19.000 0.067 0.000 0.812 51 A HN 0.713 nan 8.150 nan 0.000 0.446 52 D N -0.144 120.342 120.400 0.143 0.000 2.097 52 D HA -0.100 4.540 4.640 0.001 0.000 0.197 52 D C 2.094 178.513 176.300 0.199 0.000 0.984 52 D CA 1.443 55.542 54.000 0.165 0.000 0.826 52 D CB -0.258 40.616 40.800 0.124 0.000 0.973 52 D HN 0.206 nan 8.370 nan 0.000 0.460 53 V N 1.334 121.344 119.914 0.161 0.000 2.358 53 V HA -0.205 3.915 4.120 0.001 0.000 0.246 53 V C 2.501 178.682 176.094 0.145 0.000 1.047 53 V CA 0.976 63.361 62.300 0.141 0.000 1.035 53 V CB -0.448 31.453 31.823 0.130 0.000 0.658 53 V HN 0.138 nan 8.190 nan 0.000 0.452 54 L N 0.383 121.724 121.223 0.196 0.000 2.013 54 L HA -0.171 4.169 4.340 0.001 0.000 0.212 54 L C 2.478 179.450 176.870 0.170 0.000 1.073 54 L CA 2.373 57.348 54.840 0.225 0.000 0.753 54 L CB -0.894 41.347 42.059 0.303 0.000 0.890 54 L HN 0.288 nan 8.230 nan 0.000 0.432 55 S N -0.881 115.002 115.700 0.306 0.000 2.368 55 S HA -0.256 4.214 4.470 0.001 0.000 0.225 55 S C 1.878 176.673 174.600 0.325 0.000 1.030 55 S CA 1.441 59.911 58.200 0.450 0.000 0.999 55 S CB -0.366 63.165 63.200 0.552 0.000 0.844 55 S HN 0.593 nan 8.310 nan 0.000 0.459 56 Q N 1.387 121.343 119.800 0.260 0.000 2.079 56 Q HA 0.020 4.360 4.340 0.001 0.000 0.200 56 Q C 2.127 178.010 176.000 -0.195 0.000 0.974 56 Q CA 1.469 57.301 55.803 0.048 0.000 0.840 56 Q CB -0.158 28.616 28.738 0.060 0.000 0.898 56 Q HN 0.420 nan 8.270 nan 0.000 0.430 57 R N -0.396 119.944 120.500 -0.267 0.000 2.091 57 R HA -0.104 4.236 4.340 0.001 0.000 0.238 57 R C 2.291 177.969 176.300 -1.036 0.000 1.136 57 R CA 1.240 56.987 56.100 -0.588 0.000 0.959 57 R CB -0.604 29.291 30.300 -0.675 0.000 0.856 57 R HN 0.336 nan 8.270 nan 0.000 0.437 58 A N 0.619 122.782 122.820 -1.095 0.000 1.865 58 A HA -0.143 4.177 4.320 0.001 0.000 0.217 58 A C 2.371 179.664 177.584 -0.484 0.000 1.191 58 A CA 1.632 52.995 52.037 -1.124 0.000 0.623 58 A CB -0.687 18.041 19.000 -0.454 0.000 0.826 58 A HN 0.139 nan 8.150 nan 0.000 0.444 59 V N 0.467 120.117 119.914 -0.439 0.000 2.427 59 V HA -0.199 3.922 4.120 0.001 0.000 0.248 59 V C 2.122 178.042 176.094 -0.291 0.000 1.051 59 V CA 2.228 64.284 62.300 -0.406 0.000 1.048 59 V CB -0.774 30.768 31.823 -0.468 0.000 0.666 59 V HN 0.496 nan 8.190 nan 0.000 0.456 60 D N -1.194 119.035 120.400 -0.285 0.000 2.117 60 D HA -0.210 4.430 4.640 0.001 0.000 0.197 60 D C 1.679 177.911 176.300 -0.112 0.000 0.987 60 D CA 1.334 55.213 54.000 -0.202 0.000 0.829 60 D CB -0.241 40.449 40.800 -0.183 0.000 0.961 60 D HN 0.669 nan 8.370 nan 0.000 0.460 61 W N 1.950 123.112 121.300 -0.230 0.000 2.355 61 W HA -0.111 4.549 4.660 0.001 0.000 0.309 61 W C 2.329 178.824 176.519 -0.041 0.000 1.206 61 W CA 2.357 59.659 57.345 -0.071 0.000 1.284 61 W CB -0.402 29.102 29.460 0.073 0.000 1.145 61 W HN -0.058 nan 8.180 nan 0.000 0.502 62 A N -0.357 122.376 122.820 -0.145 0.000 1.930 62 A HA -0.182 4.139 4.320 0.001 0.000 0.217 62 A C 1.999 179.350 177.584 -0.389 0.000 1.175 62 A CA 1.783 53.566 52.037 -0.424 0.000 0.627 62 A CB -1.489 17.517 19.000 0.010 0.000 0.815 62 A HN 0.434 nan 8.150 nan 0.000 0.443 63 C N -0.825 118.316 119.300 -0.265 0.000 2.429 63 C HA -0.082 4.378 4.460 0.001 0.000 0.277 63 C C 3.062 177.915 174.990 -0.229 0.000 1.262 63 C CA 1.396 60.284 59.018 -0.216 0.000 1.733 63 C CB -0.897 26.733 27.740 -0.185 0.000 2.010 63 C HN 0.612 nan 8.230 nan 0.000 0.483 64 K N -0.191 120.055 120.400 -0.257 0.000 2.026 64 K HA -0.191 4.129 4.320 0.001 0.000 0.208 64 K C 1.944 178.372 176.600 -0.286 0.000 1.048 64 K CA 1.772 57.921 56.287 -0.230 0.000 0.929 64 K CB -0.725 31.661 32.500 -0.190 0.000 0.713 64 K HN 0.704 nan 8.250 nan 0.000 0.439 65 Q N 0.006 119.514 119.800 -0.485 0.000 2.112 65 Q HA -0.104 4.236 4.340 0.001 0.000 0.206 65 Q C 1.819 177.648 176.000 -0.286 0.000 0.987 65 Q CA 2.199 57.717 55.803 -0.476 0.000 0.858 65 Q CB -0.355 27.865 28.738 -0.862 0.000 0.905 65 Q HN 0.468 nan 8.270 nan 0.000 0.420 66 A N -0.632 122.031 122.820 -0.261 0.000 2.267 66 A HA 0.103 4.424 4.320 0.001 0.000 0.213 66 A C -0.182 177.330 177.584 -0.120 0.000 1.192 66 A CA 0.419 52.359 52.037 -0.163 0.000 0.851 66 A CB -0.003 18.911 19.000 -0.142 0.000 0.881 66 A HN 0.491 nan 8.150 nan 0.000 0.494 67 E N -0.456 119.666 120.200 -0.130 0.000 2.297 67 E HA -0.210 4.141 4.350 0.001 0.000 0.228 67 E C -0.512 176.039 176.600 -0.083 0.000 1.213 67 E CA 0.920 57.261 56.400 -0.097 0.000 0.712 67 E CB -1.478 28.177 29.700 -0.075 0.000 1.202 67 E HN 0.703 nan 8.360 nan 0.000 0.376 68 K N 0.113 120.457 120.400 -0.094 0.000 2.352 68 K HA 0.580 4.900 4.320 0.001 0.000 0.240 68 K C -0.253 176.297 176.600 -0.085 0.000 1.017 68 K CA -0.731 55.511 56.287 -0.075 0.000 0.851 68 K CB 1.652 34.112 32.500 -0.067 0.000 1.261 68 K HN 0.002 nan 8.250 nan 0.000 0.451 69 E N 0.664 120.823 120.200 -0.068 0.000 2.336 69 E HA 0.440 4.790 4.350 0.001 0.000 0.267 69 E C -1.043 175.524 176.600 -0.055 0.000 0.906 69 E CA -0.760 55.594 56.400 -0.076 0.000 0.781 69 E CB 1.968 31.627 29.700 -0.068 0.000 1.261 69 E HN 0.183 nan 8.360 nan 0.000 0.436 70 L N 1.383 122.570 121.223 -0.060 0.000 2.331 70 L HA 0.440 4.780 4.340 0.001 0.000 0.275 70 L C 0.582 177.456 176.870 0.006 0.000 1.022 70 L CA -0.820 54.017 54.840 -0.006 0.000 0.812 70 L CB 1.645 43.718 42.059 0.022 0.000 1.257 70 L HN 0.721 nan 8.230 nan 0.000 0.435 71 T N -2.574 112.005 114.554 0.041 0.000 2.788 71 T HA 0.054 4.404 4.350 0.001 0.000 0.287 71 T C 0.851 175.615 174.700 0.107 0.000 1.007 71 T CA -0.442 61.688 62.100 0.050 0.000 1.005 71 T CB 1.399 70.294 68.868 0.045 0.000 1.012 71 T HN 0.623 nan 8.240 nan 0.000 0.530 72 E N 0.326 120.590 120.200 0.107 0.000 2.077 72 E HA -0.152 4.199 4.350 0.001 0.000 0.193 72 E C 1.690 178.406 176.600 0.194 0.000 0.989 72 E CA 1.618 58.123 56.400 0.175 0.000 0.800 72 E CB -0.584 29.193 29.700 0.128 0.000 0.746 72 E HN 0.694 nan 8.360 nan 0.000 0.452 73 D N 0.252 120.730 120.400 0.131 0.000 2.144 73 D HA -0.147 4.493 4.640 0.001 0.000 0.199 73 D C 1.705 178.107 176.300 0.170 0.000 0.984 73 D CA 1.078 55.151 54.000 0.121 0.000 0.834 73 D CB -0.063 40.778 40.800 0.068 0.000 0.955 73 D HN 0.436 nan 8.370 nan 0.000 0.465 74 E N -0.203 120.102 120.200 0.174 0.000 2.110 74 E HA -0.160 4.191 4.350 0.001 0.000 0.193 74 E C 1.920 178.751 176.600 0.386 0.000 0.988 74 E CA 0.431 56.974 56.400 0.238 0.000 0.804 74 E CB -0.155 29.645 29.700 0.167 0.000 0.745 74 E HN 0.202 nan 8.360 nan 0.000 0.458 75 F N 2.318 122.371 119.950 0.173 0.000 2.113 75 F HA -0.125 4.402 4.527 0.000 0.000 0.297 75 F C 1.877 177.841 175.800 0.273 0.000 1.103 75 F CA 1.405 59.524 58.000 0.198 0.000 1.248 75 F CB -0.075 38.986 39.000 0.101 0.000 0.999 75 F HN -0.218 nan 8.300 nan 0.000 0.475 76 K N -1.001 119.455 120.400 0.094 0.000 2.074 76 K HA -0.288 4.033 4.320 0.001 0.000 0.209 76 K C 2.097 178.738 176.600 0.069 0.000 1.048 76 K CA 2.092 58.375 56.287 -0.007 0.000 0.926 76 K CB -0.895 31.640 32.500 0.058 0.000 0.713 76 K HN 0.407 nan 8.250 nan 0.000 0.444 77 Y N 0.963 121.298 120.300 0.058 0.000 2.145 77 Y HA -0.303 4.248 4.550 0.001 0.000 0.286 77 Y C 2.111 178.071 175.900 0.100 0.000 1.145 77 Y CA 1.624 59.766 58.100 0.069 0.000 1.148 77 Y CB -0.627 37.891 38.460 0.095 0.000 0.981 77 Y HN 0.073 nan 8.280 nan 0.000 0.507 78 F N 1.297 121.292 119.950 0.076 0.000 2.091 78 F HA -0.275 4.252 4.527 0.000 0.000 0.299 78 F C 2.146 177.941 175.800 -0.009 0.000 1.103 78 F CA 2.436 60.451 58.000 0.025 0.000 1.228 78 F CB -0.491 38.612 39.000 0.170 0.000 0.984 78 F HN -0.032 nan 8.300 nan 0.000 0.477 79 K N -0.047 120.243 120.400 -0.183 0.000 2.097 79 K HA -0.138 4.182 4.320 0.001 0.000 0.206 79 K C 2.248 178.724 176.600 -0.207 0.000 1.049 79 K CA 1.472 57.620 56.287 -0.232 0.000 0.933 79 K CB -0.222 32.154 32.500 -0.207 0.000 0.717 79 K HN 0.314 nan 8.250 nan 0.000 0.442 80 R N 0.573 120.957 120.500 -0.193 0.000 2.081 80 R HA -0.108 4.233 4.340 0.001 0.000 0.235 80 R C 2.359 178.524 176.300 -0.224 0.000 1.131 80 R CA 1.105 57.099 56.100 -0.176 0.000 0.960 80 R CB -0.110 30.102 30.300 -0.147 0.000 0.856 80 R HN 0.238 nan 8.270 nan 0.000 0.436 81 Q N -0.137 119.453 119.800 -0.350 0.000 2.079 81 Q HA -0.134 4.206 4.340 0.001 0.000 0.200 81 Q C 1.927 177.828 176.000 -0.165 0.000 0.974 81 Q CA 1.060 56.644 55.803 -0.366 0.000 0.840 81 Q CB -0.331 28.162 28.738 -0.409 0.000 0.898 81 Q HN 0.251 nan 8.270 nan 0.000 0.430 82 F N 1.292 121.045 119.950 -0.327 0.000 2.102 82 F HA -0.072 4.456 4.527 0.001 0.000 0.298 82 F C 2.079 177.850 175.800 -0.048 0.000 1.105 82 F CA 1.631 59.513 58.000 -0.197 0.000 1.239 82 F CB -0.919 37.760 39.000 -0.535 0.000 0.991 82 F HN 0.050 nan 8.300 nan 0.000 0.474 83 G N -0.051 108.594 108.800 -0.259 0.000 2.446 83 G HA2 -0.362 3.599 3.960 0.001 0.000 0.217 83 G HA3 -0.362 3.599 3.960 0.001 0.000 0.217 83 G C 1.739 176.591 174.900 -0.079 0.000 1.168 83 G CA 0.948 45.926 45.100 -0.205 0.000 0.771 83 G HN 0.451 nan 8.290 nan 0.000 0.551 84 F N 0.774 120.599 119.950 -0.208 0.000 2.069 84 F HA -0.117 4.411 4.527 0.000 0.000 0.298 84 F C 2.520 178.227 175.800 -0.156 0.000 1.113 84 F CA 1.326 59.188 58.000 -0.230 0.000 1.214 84 F CB -0.496 38.278 39.000 -0.378 0.000 0.978 84 F HN 0.182 nan 8.300 nan 0.000 0.474 85 Y N -1.107 119.039 120.300 -0.256 0.000 2.181 85 Y HA -0.237 4.313 4.550 0.000 0.000 0.288 85 Y C 2.429 178.177 175.900 -0.254 0.000 1.146 85 Y CA 1.839 59.755 58.100 -0.308 0.000 1.164 85 Y CB -1.575 36.897 38.460 0.021 0.000 0.982 85 Y HN 0.272 nan 8.280 nan 0.000 0.515 86 Y N 0.289 120.514 120.300 -0.124 0.000 2.133 86 Y HA -0.086 4.465 4.550 0.000 0.000 0.287 86 Y C 2.589 178.308 175.900 -0.301 0.000 1.134 86 Y CA 1.272 59.246 58.100 -0.211 0.000 1.133 86 Y CB -0.920 37.328 38.460 -0.353 0.000 0.987 86 Y HN 0.073 nan 8.280 nan 0.000 0.502 87 G N 0.209 108.752 108.800 -0.428 0.000 2.545 87 G HA2 -0.298 3.663 3.960 0.001 0.000 0.222 87 G HA3 -0.298 3.663 3.960 0.001 0.000 0.222 87 G C 1.555 176.212 174.900 -0.406 0.000 1.126 87 G CA 1.325 46.194 45.100 -0.384 0.000 0.754 87 G HN 0.429 nan 8.290 nan 0.000 0.583 88 E N 0.548 120.471 120.200 -0.460 0.000 2.158 88 E HA -0.025 4.325 4.350 0.001 0.000 0.191 88 E C 1.332 177.761 176.600 -0.285 0.000 0.982 88 E CA 0.473 56.645 56.400 -0.379 0.000 0.823 88 E CB -0.083 29.332 29.700 -0.475 0.000 0.766 88 E HN 0.340 nan 8.360 nan 0.000 0.468 89 N N 0.503 119.018 118.700 -0.308 0.000 2.238 89 N HA 0.129 4.869 4.740 0.001 0.000 0.222 89 N C 1.495 176.810 175.510 -0.325 0.000 1.133 89 N CA -0.055 52.862 53.050 -0.222 0.000 0.854 89 N CB 0.412 38.853 38.487 -0.077 0.000 1.041 89 N HN 0.123 nan 8.380 nan 0.000 0.510 90 L N 0.072 120.981 121.223 -0.522 0.000 2.081 90 L HA -0.163 4.178 4.340 0.001 0.000 0.212 90 L C 0.841 177.601 176.870 -0.184 0.000 1.080 90 L CA 1.107 55.620 54.840 -0.545 0.000 0.754 90 L CB -0.158 41.632 42.059 -0.449 0.000 0.893 90 L HN 0.361 nan 8.230 nan 0.000 0.433 91 C N -3.313 115.879 119.300 -0.181 0.000 3.370 91 C HA 0.378 4.839 4.460 0.001 0.000 0.190 91 C C 0.818 175.737 174.990 -0.118 0.000 1.647 91 C CA -1.124 57.804 59.018 -0.150 0.000 1.277 91 C CB -0.847 26.597 27.740 -0.493 0.000 2.037 91 C HN 0.324 nan 8.230 nan 0.000 0.537 92 N N 1.578 120.243 118.700 -0.058 0.000 2.433 92 N HA 0.222 4.962 4.740 0.001 0.000 0.213 92 N C 1.327 176.830 175.510 -0.011 0.000 1.032 92 N CA 1.025 54.046 53.050 -0.049 0.000 1.047 92 N CB 0.044 38.500 38.487 -0.053 0.000 1.293 92 N HN 0.376 nan 8.380 nan 0.000 0.524 93 I N 0.712 121.286 120.570 0.008 0.000 3.427 93 I HA 0.183 4.354 4.170 0.001 0.000 0.288 93 I C 0.214 176.346 176.117 0.025 0.000 1.249 93 I CA 0.318 61.623 61.300 0.008 0.000 1.421 93 I CB -1.232 36.767 38.000 -0.002 0.000 1.086 93 I HN 0.008 nan 8.210 nan 0.000 0.448 94 S N 3.006 118.751 115.700 0.075 0.000 2.560 94 S HA 0.254 4.724 4.470 0.001 0.000 0.284 94 S C 0.484 175.165 174.600 0.136 0.000 1.327 94 S CA -0.060 58.195 58.200 0.093 0.000 1.055 94 S CB 0.866 64.180 63.200 0.191 0.000 0.868 94 S HN 0.215 nan 8.310 nan 0.000 0.506 95 R N 1.148 121.561 120.500 -0.145 0.000 2.774 95 R HA 0.426 4.767 4.340 0.001 0.000 0.272 95 R C -0.717 175.211 176.300 -0.621 0.000 1.000 95 R CA -0.831 55.124 56.100 -0.243 0.000 0.906 95 R CB 0.866 31.065 30.300 -0.169 0.000 1.227 95 R HN 0.515 nan 8.270 nan 0.000 0.468 96 L N 1.731 122.575 121.223 -0.631 0.000 2.467 96 L HA 0.163 4.503 4.340 0.001 0.000 0.270 96 L C 0.155 176.726 176.870 -0.497 0.000 1.205 96 L CA 0.055 54.544 54.840 -0.585 0.000 0.828 96 L CB -0.007 41.815 42.059 -0.395 0.000 1.101 96 L HN 0.374 nan 8.230 nan 0.000 0.479 97 Y N 1.747 121.783 120.300 -0.439 0.000 2.330 97 Y HA 0.130 4.680 4.550 0.001 0.000 0.341 97 Y C -1.656 174.030 175.900 -0.355 0.000 1.278 97 Y CA -1.638 56.178 58.100 -0.475 0.000 1.453 97 Y CB -0.233 37.798 38.460 -0.714 0.000 1.342 97 Y HN 0.408 nan 8.280 nan 0.000 0.590 98 P HA -0.018 nan 4.420 nan 0.000 0.262 98 P C -0.569 176.715 177.300 -0.026 0.000 1.182 98 P CA 0.861 63.926 63.100 -0.057 0.000 0.761 98 P CB 0.139 31.829 31.700 -0.015 0.000 0.795 99 N N -0.320 118.358 118.700 -0.036 0.000 2.828 99 N HA -0.196 4.544 4.740 0.001 0.000 0.248 99 N C 0.671 176.168 175.510 -0.021 0.000 1.044 99 N CA 0.319 53.371 53.050 0.002 0.000 0.851 99 N CB -1.825 36.701 38.487 0.066 0.000 1.136 99 N HN 0.133 nan 8.380 nan 0.000 0.572 100 V N 0.263 120.042 119.914 -0.225 0.000 2.295 100 V HA -0.267 3.854 4.120 0.001 0.000 0.246 100 V C 2.419 178.369 176.094 -0.240 0.000 1.049 100 V CA 2.327 64.303 62.300 -0.540 0.000 1.024 100 V CB -0.322 31.056 31.823 -0.742 0.000 0.648 100 V HN 0.396 nan 8.190 nan 0.000 0.447 101 K N 0.118 120.428 120.400 -0.151 0.000 2.025 101 K HA -0.228 4.092 4.320 0.001 0.000 0.207 101 K C 2.239 178.813 176.600 -0.043 0.000 1.049 101 K CA 1.843 58.078 56.287 -0.086 0.000 0.933 101 K CB -0.197 32.279 32.500 -0.040 0.000 0.714 101 K HN 0.535 nan 8.250 nan 0.000 0.438 102 E N -0.381 119.808 120.200 -0.019 0.000 2.130 102 E HA -0.193 4.157 4.350 0.001 0.000 0.196 102 E C 1.408 178.019 176.600 0.018 0.000 0.998 102 E CA 1.908 58.309 56.400 0.001 0.000 0.806 102 E CB 0.032 29.735 29.700 0.005 0.000 0.738 102 E HN 0.328 nan 8.360 nan 0.000 0.459 103 T N 1.074 115.668 114.554 0.066 0.000 2.770 103 T HA -0.070 4.280 4.350 0.001 0.000 0.263 103 T C 1.890 176.630 174.700 0.067 0.000 1.039 103 T CA 1.072 63.237 62.100 0.108 0.000 1.142 103 T CB -0.168 68.872 68.868 0.287 0.000 0.868 103 T HN 0.146 nan 8.240 nan 0.000 0.435 104 L N 0.719 121.966 121.223 0.040 0.000 2.083 104 L HA -0.109 4.232 4.340 0.001 0.000 0.209 104 L C 2.690 179.488 176.870 -0.119 0.000 1.083 104 L CA 1.413 56.191 54.840 -0.103 0.000 0.752 104 L CB -0.573 41.327 42.059 -0.265 0.000 0.899 104 L HN 0.319 nan 8.230 nan 0.000 0.433 105 E N 0.086 120.237 120.200 -0.083 0.000 2.072 105 E HA -0.201 4.149 4.350 0.001 0.000 0.191 105 E C 2.343 178.930 176.600 -0.022 0.000 0.985 105 E CA 1.097 57.463 56.400 -0.057 0.000 0.801 105 E CB -0.164 29.523 29.700 -0.021 0.000 0.750 105 E HN 0.499 nan 8.360 nan 0.000 0.452 106 A N 1.076 123.893 122.820 -0.004 0.000 1.877 106 A HA -0.170 4.150 4.320 0.001 0.000 0.216 106 A C 2.176 179.786 177.584 0.043 0.000 1.186 106 A CA 1.111 53.156 52.037 0.014 0.000 0.620 106 A CB -0.639 18.368 19.000 0.011 0.000 0.822 106 A HN 0.137 nan 8.150 nan 0.000 0.443 107 L N -1.007 120.244 121.223 0.047 0.000 2.056 107 L HA -0.179 4.161 4.340 0.001 0.000 0.207 107 L C 2.601 179.570 176.870 0.166 0.000 1.078 107 L CA 1.841 56.761 54.840 0.134 0.000 0.749 107 L CB -0.381 41.709 42.059 0.052 0.000 0.901 107 L HN 0.401 nan 8.230 nan 0.000 0.433 108 K N 0.637 121.062 120.400 0.041 0.000 2.057 108 K HA -0.137 4.183 4.320 0.001 0.000 0.207 108 K C 2.085 178.692 176.600 0.012 0.000 1.049 108 K CA 1.420 57.709 56.287 0.003 0.000 0.931 108 K CB -0.240 32.213 32.500 -0.079 0.000 0.714 108 K HN 0.212 nan 8.250 nan 0.000 0.440 109 A N 0.633 123.460 122.820 0.012 0.000 1.978 109 A HA -0.209 4.111 4.320 0.001 0.000 0.220 109 A C 1.895 179.479 177.584 -0.000 0.000 1.170 109 A CA 1.674 53.715 52.037 0.007 0.000 0.636 109 A CB -0.492 18.514 19.000 0.009 0.000 0.810 109 A HN 0.534 nan 8.150 nan 0.000 0.448 110 Q N -1.948 117.864 119.800 0.020 0.000 2.472 110 Q HA 0.201 4.541 4.340 0.001 0.000 0.208 110 Q C 1.172 177.073 176.000 -0.165 0.000 0.958 110 Q CA 0.475 56.258 55.803 -0.032 0.000 0.932 110 Q CB 0.056 28.830 28.738 0.060 0.000 1.007 110 Q HN 0.913 nan 8.270 nan 0.000 0.508 111 G N -0.111 108.618 108.800 -0.119 0.000 2.159 111 G HA2 -0.250 3.711 3.960 0.001 0.000 0.227 111 G HA3 -0.250 3.711 3.960 0.001 0.000 0.227 111 G C -0.424 174.366 174.900 -0.183 0.000 0.986 111 G CA -0.506 44.501 45.100 -0.154 0.000 0.651 111 G HN 0.243 nan 8.290 nan 0.000 0.523 112 Y N 0.481 120.772 120.300 -0.014 0.000 2.425 112 Y HA 0.530 5.080 4.550 0.001 0.000 0.331 112 Y C 1.572 177.444 175.900 -0.046 0.000 1.157 112 Y CA -0.458 57.629 58.100 -0.021 0.000 1.372 112 Y CB 0.486 38.936 38.460 -0.017 0.000 1.253 112 Y HN 0.170 nan 8.280 nan 0.000 0.536 113 I N 4.722 125.339 120.570 0.080 0.000 2.529 113 I HA 0.093 4.263 4.170 0.001 0.000 0.284 113 I C -0.422 175.689 176.117 -0.010 0.000 1.082 113 I CA 0.204 61.477 61.300 -0.046 0.000 1.406 113 I CB 0.230 38.078 38.000 -0.254 0.000 1.405 113 I HN 0.322 nan 8.210 nan 0.000 0.548 114 L N 6.342 127.580 121.223 0.026 0.000 2.346 114 L HA 0.852 5.192 4.340 0.001 0.000 0.276 114 L C -0.252 176.837 176.870 0.364 0.000 1.006 114 L CA -0.616 54.339 54.840 0.191 0.000 0.817 114 L CB 1.806 43.900 42.059 0.058 0.000 1.272 114 L HN 0.688 nan 8.230 nan 0.000 0.421 115 A N 2.533 125.641 122.820 0.480 0.000 2.475 115 A HA 0.814 5.134 4.320 0.001 0.000 0.301 115 A C -1.197 176.596 177.584 0.348 0.000 1.059 115 A CA -0.504 51.771 52.037 0.398 0.000 0.710 115 A CB 2.038 21.176 19.000 0.230 0.000 1.288 115 A HN 0.349 nan 8.150 nan 0.000 0.408 116 V N 1.572 121.540 119.914 0.090 0.000 2.435 116 V HA 0.567 4.688 4.120 0.001 0.000 0.290 116 V C -0.583 175.619 176.094 0.179 0.000 1.030 116 V CA -0.370 61.939 62.300 0.015 0.000 0.881 116 V CB 1.574 33.205 31.823 -0.320 0.000 0.983 116 V HN 0.677 nan 8.190 nan 0.000 0.445 117 V N 3.977 124.075 119.914 0.306 0.000 2.419 117 V HA 0.576 4.697 4.120 0.001 0.000 0.287 117 V C -0.151 176.115 176.094 0.288 0.000 1.017 117 V CA -0.216 62.282 62.300 0.330 0.000 0.844 117 V CB 1.629 33.752 31.823 0.500 0.000 1.011 117 V HN 0.946 nan 8.190 nan 0.000 0.429 118 T N 2.250 116.906 114.554 0.169 0.000 2.896 118 T HA 0.417 4.767 4.350 0.001 0.000 0.297 118 T C 0.411 175.169 174.700 0.096 0.000 1.108 118 T CA -0.491 61.695 62.100 0.142 0.000 1.004 118 T CB 1.896 70.839 68.868 0.125 0.000 1.159 118 T HN 0.470 nan 8.240 nan 0.000 0.499 119 N N 1.220 119.977 118.700 0.095 0.000 2.353 119 N HA 0.120 4.860 4.740 0.001 0.000 0.185 119 N C 0.364 175.926 175.510 0.087 0.000 1.098 119 N CA 0.082 53.179 53.050 0.078 0.000 0.872 119 N CB 0.014 38.551 38.487 0.084 0.000 0.970 119 N HN 0.554 nan 8.380 nan 0.000 0.467 120 K N 2.054 122.518 120.400 0.106 0.000 2.527 120 K HA 0.035 4.355 4.320 0.001 0.000 0.278 120 K C -2.416 174.247 176.600 0.104 0.000 0.981 120 K CA -1.173 55.188 56.287 0.124 0.000 1.009 120 K CB 0.414 33.006 32.500 0.154 0.000 0.895 120 K HN -0.110 nan 8.250 nan 0.000 0.493 121 P HA -0.058 nan 4.420 nan 0.000 0.264 121 P C 0.022 177.306 177.300 -0.026 0.000 1.183 121 P CA 0.195 63.297 63.100 0.002 0.000 0.763 121 P CB 0.592 32.237 31.700 -0.092 0.000 0.807 122 T N 3.130 117.658 114.554 -0.043 0.000 2.759 122 T HA -0.214 4.136 4.350 0.001 0.000 0.269 122 T C 1.550 176.217 174.700 -0.055 0.000 1.042 122 T CA 1.753 63.836 62.100 -0.029 0.000 1.140 122 T CB -0.405 68.444 68.868 -0.031 0.000 0.864 122 T HN 0.588 nan 8.240 nan 0.000 0.455 123 K N 0.688 120.999 120.400 -0.148 0.000 2.211 123 K HA -0.181 4.139 4.320 0.001 0.000 0.204 123 K C 1.740 178.262 176.600 -0.130 0.000 1.047 123 K CA 1.577 57.757 56.287 -0.179 0.000 0.935 123 K CB -0.381 31.948 32.500 -0.284 0.000 0.728 123 K HN 0.399 nan 8.250 nan 0.000 0.452 124 H N 0.289 119.375 119.070 0.025 0.000 2.551 124 H HA 0.100 4.656 4.556 0.001 0.000 0.266 124 H C 2.122 177.476 175.328 0.043 0.000 0.964 124 H CA 0.554 56.624 56.048 0.036 0.000 1.180 124 H CB 0.117 29.945 29.762 0.110 0.000 1.408 124 H HN 0.036 nan 8.280 nan 0.000 0.563 125 V N 0.805 120.797 119.914 0.129 0.000 2.244 125 V HA -0.242 3.878 4.120 0.001 0.000 0.244 125 V C 2.606 178.741 176.094 0.068 0.000 1.042 125 V CA 1.924 64.277 62.300 0.089 0.000 1.006 125 V CB -0.476 31.378 31.823 0.052 0.000 0.641 125 V HN 0.318 nan 8.190 nan 0.000 0.446 126 Q N -0.199 119.637 119.800 0.059 0.000 2.084 126 Q HA -0.161 4.180 4.340 0.001 0.000 0.202 126 Q C -0.057 175.983 176.000 0.066 0.000 0.978 126 Q CA 1.893 57.735 55.803 0.065 0.000 0.844 126 Q CB -0.857 27.919 28.738 0.063 0.000 0.898 126 Q HN 0.508 nan 8.270 nan 0.000 0.426 127 P HA -0.184 nan 4.420 nan 0.000 0.215 127 P C 1.200 178.519 177.300 0.032 0.000 1.157 127 P CA 1.159 64.279 63.100 0.033 0.000 0.868 127 P CB -0.094 31.625 31.700 0.031 0.000 0.788 128 I N -1.315 119.299 120.570 0.073 0.000 2.252 128 I HA -0.203 3.967 4.170 0.001 0.000 0.245 128 I C 1.995 178.244 176.117 0.220 0.000 1.102 128 I CA 1.249 62.628 61.300 0.132 0.000 1.385 128 I CB -0.246 37.861 38.000 0.177 0.000 1.064 128 I HN -0.152 nan 8.210 nan 0.000 0.414 129 L N -0.159 121.161 121.223 0.161 0.000 2.083 129 L HA -0.210 4.130 4.340 0.001 0.000 0.209 129 L C 2.470 179.447 176.870 0.178 0.000 1.083 129 L CA 1.644 56.594 54.840 0.183 0.000 0.752 129 L CB -1.008 41.126 42.059 0.126 0.000 0.899 129 L HN 0.242 nan 8.230 nan 0.000 0.433 130 T N -0.021 114.601 114.554 0.114 0.000 2.737 130 T HA -0.148 4.202 4.350 0.001 0.000 0.265 130 T C 2.050 176.755 174.700 0.008 0.000 1.038 130 T CA 1.280 63.425 62.100 0.074 0.000 1.144 130 T CB -0.270 68.625 68.868 0.045 0.000 0.866 130 T HN 0.434 nan 8.240 nan 0.000 0.434 131 A N 0.812 123.591 122.820 -0.068 0.000 1.978 131 A HA -0.023 4.298 4.320 0.001 0.000 0.220 131 A C 1.627 178.973 177.584 -0.397 0.000 1.170 131 A CA 1.337 53.215 52.037 -0.265 0.000 0.636 131 A CB -0.831 17.925 19.000 -0.406 0.000 0.810 131 A HN 0.522 nan 8.150 nan 0.000 0.448 132 F N -0.787 119.159 119.950 -0.007 0.000 2.693 132 F HA 0.372 4.900 4.527 0.000 0.000 0.303 132 F C 1.722 177.531 175.800 0.016 0.000 1.097 132 F CA 0.328 58.321 58.000 -0.012 0.000 1.330 132 F CB -0.007 38.976 39.000 -0.029 0.000 1.067 132 F HN 0.331 nan 8.300 nan 0.000 0.565 133 G N 1.723 110.609 108.800 0.143 0.000 2.176 133 G HA2 -0.318 3.642 3.960 0.001 0.000 0.252 133 G HA3 -0.318 3.642 3.960 0.001 0.000 0.252 133 G C 0.770 175.819 174.900 0.249 0.000 1.024 133 G CA 0.693 45.882 45.100 0.149 0.000 0.755 133 G HN 0.631 nan 8.290 nan 0.000 0.507 134 I N -3.066 117.647 120.570 0.239 0.000 4.338 134 I HA 0.251 4.422 4.170 0.001 0.000 0.329 134 I C 1.669 177.895 176.117 0.181 0.000 1.378 134 I CA 0.486 61.873 61.300 0.145 0.000 1.170 134 I CB 0.107 38.180 38.000 0.121 0.000 1.206 134 I HN 0.036 nan 8.210 nan 0.000 0.432 135 D N 2.708 123.280 120.400 0.286 0.000 2.149 135 D HA -0.338 4.302 4.640 0.001 0.000 0.198 135 D C 1.875 178.324 176.300 0.248 0.000 0.990 135 D CA 2.050 56.233 54.000 0.305 0.000 0.839 135 D CB -0.900 40.032 40.800 0.219 0.000 0.948 135 D HN 0.695 nan 8.370 nan 0.000 0.460 136 H N 0.756 119.886 119.070 0.100 0.000 2.545 136 H HA 0.034 4.591 4.556 0.000 0.000 0.282 136 H C 2.054 177.378 175.328 -0.007 0.000 1.020 136 H CA 0.303 56.382 56.048 0.051 0.000 1.243 136 H CB -0.602 29.173 29.762 0.023 0.000 1.377 136 H HN 0.235 nan 8.280 nan 0.000 0.581 137 L N -0.408 120.464 121.223 -0.585 0.000 2.446 137 L HA 0.133 4.474 4.340 0.001 0.000 0.219 137 L C 0.053 176.599 176.870 -0.540 0.000 1.116 137 L CA 0.034 54.469 54.840 -0.674 0.000 0.844 137 L CB -0.022 41.456 42.059 -0.968 0.000 0.970 137 L HN -0.020 nan 8.230 nan 0.000 0.457 138 F N -1.307 118.622 119.950 -0.035 0.000 2.420 138 F HA 0.242 4.769 4.527 0.000 0.000 0.342 138 F C 1.364 177.216 175.800 0.086 0.000 1.113 138 F CA -0.315 57.708 58.000 0.037 0.000 1.059 138 F CB 1.551 40.584 39.000 0.056 0.000 1.128 138 F HN -0.282 nan 8.300 nan 0.000 0.475 139 S N 0.279 116.154 115.700 0.291 0.000 2.503 139 S HA 0.065 4.535 4.470 0.001 0.000 0.217 139 S C 0.239 175.073 174.600 0.390 0.000 0.999 139 S CA 0.251 58.625 58.200 0.290 0.000 0.914 139 S CB 0.027 63.370 63.200 0.239 0.000 0.782 139 S HN 0.676 nan 8.310 nan 0.000 0.520 143 G N 0.085 108.904 108.800 0.032 0.000 3.108 143 G HA2 0.537 4.498 3.960 0.001 0.000 0.268 143 G HA3 0.537 4.498 3.960 0.001 0.000 0.268 143 G C 0.724 175.632 174.900 0.012 0.000 1.361 143 G CA 0.062 45.182 45.100 0.033 0.000 1.047 143 G HN 0.735 nan 8.290 nan 0.000 0.540 144 G N -1.183 107.627 108.800 0.017 0.000 2.509 144 G HA2 0.028 3.989 3.960 0.001 0.000 0.218 144 G HA3 0.028 3.989 3.960 0.001 0.000 0.218 144 G C 1.208 176.101 174.900 -0.012 0.000 1.124 144 G CA 0.820 45.926 45.100 0.010 0.000 0.776 144 G HN 0.419 nan 8.290 nan 0.000 0.547 145 Q N -0.142 119.644 119.800 -0.024 0.000 2.219 145 Q HA 0.311 4.651 4.340 0.001 0.000 0.209 145 Q C 2.259 178.228 176.000 -0.050 0.000 0.854 145 Q CA -0.014 55.768 55.803 -0.035 0.000 0.960 145 Q CB 0.903 29.618 28.738 -0.038 0.000 1.116 145 Q HN 0.282 nan 8.270 nan 0.000 0.500 146 S N -0.336 115.329 115.700 -0.059 0.000 2.414 146 S HA 0.163 4.634 4.470 0.001 0.000 0.227 146 S C 0.464 174.977 174.600 -0.146 0.000 1.022 146 S CA 0.643 58.790 58.200 -0.089 0.000 0.958 146 S CB 0.318 63.471 63.200 -0.080 0.000 0.797 146 S HN 0.240 nan 8.310 nan 0.000 0.493 147 L N -0.071 121.070 121.223 -0.137 0.000 2.359 147 L HA 0.366 4.706 4.340 0.001 0.000 0.256 147 L C -2.020 174.787 176.870 -0.105 0.000 1.026 147 L CA -1.994 52.754 54.840 -0.154 0.000 0.828 147 L CB 1.414 43.357 42.059 -0.193 0.000 1.406 147 L HN -0.193 nan 8.230 nan 0.000 0.413 148 P HA -0.027 nan 4.420 nan 0.000 0.219 148 P C -0.336 176.896 177.300 -0.114 0.000 1.150 148 P CA 1.153 64.201 63.100 -0.087 0.000 0.814 148 P CB 0.343 31.996 31.700 -0.079 0.000 0.787 149 E N 0.062 120.163 120.200 -0.166 0.000 2.222 149 E HA 0.432 4.783 4.350 0.001 0.000 0.267 149 E C 0.062 176.573 176.600 -0.149 0.000 0.884 149 E CA -0.727 55.538 56.400 -0.224 0.000 0.764 149 E CB 2.382 31.737 29.700 -0.576 0.000 1.169 149 E HN 0.141 nan 8.360 nan 0.000 0.413 150 I N -2.266 118.253 120.570 -0.085 0.000 3.170 150 I HA 0.522 4.693 4.170 0.001 0.000 0.312 150 I C -0.095 175.992 176.117 -0.049 0.000 1.085 150 I CA -1.296 59.966 61.300 -0.063 0.000 0.999 150 I CB 1.496 39.478 38.000 -0.031 0.000 1.233 150 I HN 0.081 nan 8.210 nan 0.000 0.467 151 K N 2.258 122.594 120.400 -0.107 0.000 2.527 151 K HA 0.100 4.421 4.320 0.001 0.000 0.278 151 K C -1.764 174.830 176.600 -0.009 0.000 0.981 151 K CA -0.733 55.476 56.287 -0.131 0.000 1.009 151 K CB 0.272 32.670 32.500 -0.170 0.000 0.895 151 K HN 0.499 nan 8.250 nan 0.000 0.493 152 P HA -0.086 nan 4.420 nan 0.000 0.249 152 P C -0.303 176.978 177.300 -0.032 0.000 1.229 152 P CA 0.463 63.569 63.100 0.009 0.000 0.788 152 P CB 0.124 31.913 31.700 0.148 0.000 1.072 153 H N 3.222 122.232 119.070 -0.099 0.000 2.928 153 H HA 0.038 4.595 4.556 0.000 0.000 0.338 153 H C -1.236 173.947 175.328 -0.242 0.000 1.047 153 H CA -0.773 55.211 56.048 -0.106 0.000 1.435 153 H CB 1.072 30.799 29.762 -0.059 0.000 1.428 153 H HN -0.001 nan 8.280 nan 0.000 0.590 154 P HA -0.026 nan 4.420 nan 0.000 0.245 154 P C 1.046 178.183 177.300 -0.273 0.000 1.212 154 P CA 0.782 63.646 63.100 -0.393 0.000 0.774 154 P CB 0.035 31.463 31.700 -0.453 0.000 0.999 155 A N 1.796 124.774 122.820 0.263 0.000 1.903 155 A HA -0.155 4.166 4.320 0.001 0.000 0.219 155 A C -0.067 177.611 177.584 0.155 0.000 1.191 155 A CA 2.068 54.287 52.037 0.303 0.000 0.638 155 A CB -2.256 16.841 19.000 0.162 0.000 0.823 155 A HN 0.224 nan 8.150 nan 0.000 0.451 156 P HA -0.142 nan 4.420 nan 0.000 0.216 156 P C 1.044 178.522 177.300 0.297 0.000 1.150 156 P CA 1.061 64.203 63.100 0.070 0.000 0.837 156 P CB -0.191 31.439 31.700 -0.116 0.000 0.786 157 F N -2.398 117.541 119.950 -0.018 0.000 2.186 157 F HA -0.120 4.407 4.527 0.000 0.000 0.299 157 F C 2.195 178.039 175.800 0.074 0.000 1.090 157 F CA 0.486 58.458 58.000 -0.047 0.000 1.307 157 F CB -1.951 36.913 39.000 -0.227 0.000 1.019 157 F HN -0.036 nan 8.300 nan 0.000 0.489 158 Y N -1.665 118.823 120.300 0.314 0.000 2.293 158 Y HA -0.220 4.330 4.550 0.001 0.000 0.291 158 Y C 2.487 178.521 175.900 0.223 0.000 1.137 158 Y CA 0.661 58.900 58.100 0.232 0.000 1.202 158 Y CB -1.468 37.106 38.460 0.189 0.000 0.990 158 Y HN 0.098 nan 8.280 nan 0.000 0.537 159 Y N 0.258 120.735 120.300 0.295 0.000 2.145 159 Y HA -0.213 4.337 4.550 0.001 0.000 0.286 159 Y C 2.035 178.068 175.900 0.221 0.000 1.145 159 Y CA 1.399 59.623 58.100 0.207 0.000 1.148 159 Y CB -0.594 37.965 38.460 0.166 0.000 0.981 159 Y HN 0.027 nan 8.280 nan 0.000 0.507 160 L N -1.302 120.110 121.223 0.314 0.000 2.046 160 L HA -0.309 4.032 4.340 0.001 0.000 0.208 160 L C 2.605 179.645 176.870 0.284 0.000 1.077 160 L CA 1.356 56.400 54.840 0.340 0.000 0.747 160 L CB -0.997 41.293 42.059 0.386 0.000 0.896 160 L HN 0.342 nan 8.230 nan 0.000 0.432 161 C N 0.047 119.486 119.300 0.232 0.000 2.413 161 C HA -0.119 4.341 4.460 0.001 0.000 0.276 161 C C 2.920 177.958 174.990 0.079 0.000 1.248 161 C CA 0.916 60.043 59.018 0.182 0.000 1.742 161 C CB -1.594 26.281 27.740 0.225 0.000 2.017 161 C HN 0.710 nan 8.230 nan 0.000 0.481 162 G N 0.096 108.905 108.800 0.017 0.000 2.404 162 G HA2 -0.250 3.711 3.960 0.001 0.000 0.215 162 G HA3 -0.250 3.711 3.960 0.001 0.000 0.215 162 G C 1.606 176.396 174.900 -0.184 0.000 1.174 162 G CA 1.109 46.161 45.100 -0.080 0.000 0.780 162 G HN 0.619 nan 8.290 nan 0.000 0.537 163 K N -0.544 119.650 120.400 -0.343 0.000 2.057 163 K HA 0.007 4.327 4.320 0.001 0.000 0.207 163 K C 1.690 177.946 176.600 -0.573 0.000 1.049 163 K CA 1.140 57.097 56.287 -0.550 0.000 0.931 163 K CB -0.230 31.777 32.500 -0.820 0.000 0.714 163 K HN 0.332 nan 8.250 nan 0.000 0.440 164 F N -0.159 119.755 119.950 -0.060 0.000 2.727 164 F HA 0.305 4.832 4.527 0.000 0.000 0.302 164 F C 0.915 176.704 175.800 -0.018 0.000 1.097 164 F CA 0.287 58.278 58.000 -0.014 0.000 1.330 164 F CB 0.990 40.005 39.000 0.024 0.000 1.084 164 F HN 0.205 nan 8.300 nan 0.000 0.578 165 G N 1.771 110.608 108.800 0.062 0.000 2.326 165 G HA2 -0.250 3.710 3.960 0.001 0.000 0.286 165 G HA3 -0.250 3.710 3.960 0.001 0.000 0.286 165 G C -0.467 174.429 174.900 -0.007 0.000 1.096 165 G CA -0.163 44.937 45.100 0.000 0.000 1.003 165 G HN 0.298 nan 8.290 nan 0.000 0.503 166 L N -1.224 120.006 121.223 0.012 0.000 2.333 166 L HA 0.659 5.000 4.340 0.001 0.000 0.263 166 L C 0.154 177.011 176.870 -0.021 0.000 1.014 166 L CA -1.667 53.190 54.840 0.027 0.000 0.820 166 L CB 1.398 43.540 42.059 0.138 0.000 1.352 166 L HN 0.101 nan 8.230 nan 0.000 0.421 167 Y N 0.826 121.194 120.300 0.113 0.000 2.304 167 Y HA 0.180 4.730 4.550 0.000 0.000 0.327 167 Y C -1.472 174.513 175.900 0.141 0.000 1.209 167 Y CA -1.522 56.650 58.100 0.120 0.000 1.299 167 Y CB 0.230 38.746 38.460 0.093 0.000 1.249 167 Y HN 0.404 nan 8.280 nan 0.000 0.519 168 P HA -0.268 nan 4.420 nan 0.000 0.217 168 P C 0.960 178.387 177.300 0.211 0.000 1.151 168 P CA 2.422 65.669 63.100 0.245 0.000 0.849 168 P CB 0.135 31.991 31.700 0.259 0.000 0.787 169 K N -0.280 120.252 120.400 0.220 0.000 2.360 169 K HA -0.139 4.181 4.320 0.001 0.000 0.201 169 K C 1.593 178.337 176.600 0.240 0.000 1.046 169 K CA 1.203 57.603 56.287 0.189 0.000 0.945 169 K CB -0.620 31.938 32.500 0.096 0.000 0.750 169 K HN 0.225 nan 8.250 nan 0.000 0.464 170 Q N 0.651 120.605 119.800 0.257 0.000 2.403 170 Q HA 0.234 4.574 4.340 0.001 0.000 0.203 170 Q C -0.208 175.991 176.000 0.332 0.000 0.932 170 Q CA 0.069 56.040 55.803 0.280 0.000 0.945 170 Q CB 0.226 29.101 28.738 0.227 0.000 1.045 170 Q HN 0.371 nan 8.270 nan 0.000 0.511 171 I N 1.457 122.180 120.570 0.255 0.000 2.378 171 I HA 0.206 4.376 4.170 0.001 0.000 0.291 171 I C -0.846 175.231 176.117 -0.066 0.000 0.992 171 I CA -1.072 60.267 61.300 0.066 0.000 1.154 171 I CB 1.406 39.376 38.000 -0.050 0.000 1.315 171 I HN -0.004 nan 8.210 nan 0.000 0.448 172 L N 7.410 128.378 121.223 -0.424 0.000 2.289 172 L HA 0.524 4.864 4.340 0.001 0.000 0.285 172 L C -1.242 175.304 176.870 -0.540 0.000 1.049 172 L CA 0.110 54.503 54.840 -0.745 0.000 0.804 172 L CB 0.993 42.225 42.059 -1.379 0.000 1.195 172 L HN 0.360 nan 8.230 nan 0.000 0.428 173 F N 4.751 124.378 119.950 -0.539 0.000 2.492 173 F HA 0.720 5.247 4.527 0.000 0.000 0.327 173 F C -0.726 174.812 175.800 -0.436 0.000 1.079 173 F CA -0.544 57.138 58.000 -0.530 0.000 0.967 173 F CB 1.881 40.571 39.000 -0.516 0.000 1.169 173 F HN 0.186 nan 8.300 nan 0.000 0.472 174 V N 4.607 123.803 119.914 -1.197 0.000 2.443 174 V HA 0.806 4.927 4.120 0.001 0.000 0.293 174 V C -0.023 175.764 176.094 -0.511 0.000 1.021 174 V CA -0.342 61.541 62.300 -0.695 0.000 0.848 174 V CB 0.861 32.296 31.823 -0.646 0.000 0.998 174 V HN 0.992 nan 8.190 nan 0.000 0.424 175 G N 2.563 111.267 108.800 -0.161 0.000 2.766 175 G HA2 0.647 4.607 3.960 0.001 0.000 0.288 175 G HA3 0.647 4.607 3.960 0.001 0.000 0.288 175 G C -0.474 174.366 174.900 -0.100 0.000 1.408 175 G CA 0.073 45.168 45.100 -0.009 0.000 0.852 175 G HN 0.586 nan 8.290 nan 0.000 0.487 176 D N -1.997 118.343 120.400 -0.100 0.000 2.525 176 D HA 0.138 4.778 4.640 0.001 0.000 0.231 176 D C 0.617 176.833 176.300 -0.140 0.000 1.216 176 D CA 0.474 54.360 54.000 -0.190 0.000 0.813 176 D CB 0.662 41.299 40.800 -0.272 0.000 1.108 176 D HN 0.544 nan 8.370 nan 0.000 0.524 177 S N -0.172 115.475 115.700 -0.088 0.000 2.627 177 S HA 0.223 4.693 4.470 0.001 0.000 0.283 177 S C 1.065 175.587 174.600 -0.130 0.000 1.127 177 S CA -0.504 57.648 58.200 -0.080 0.000 0.863 177 S CB 2.178 65.348 63.200 -0.049 0.000 1.121 177 S HN 0.043 nan 8.310 nan 0.000 0.479 178 Q N 1.510 121.201 119.800 -0.181 0.000 2.297 178 Q HA -0.163 4.178 4.340 0.001 0.000 0.208 178 Q C 1.059 176.708 176.000 -0.585 0.000 0.981 178 Q CA 1.586 57.043 55.803 -0.576 0.000 0.876 178 Q CB -0.651 27.648 28.738 -0.732 0.000 0.921 178 Q HN 0.682 nan 8.270 nan 0.000 0.446 179 N N 1.566 120.170 118.700 -0.161 0.000 2.104 179 N HA -0.157 4.584 4.740 0.001 0.000 0.190 179 N C 1.192 176.655 175.510 -0.079 0.000 1.024 179 N CA 1.662 54.688 53.050 -0.040 0.000 0.853 179 N CB -0.231 38.295 38.487 0.065 0.000 1.008 179 N HN 0.432 nan 8.380 nan 0.000 0.424 180 D N 1.008 121.375 120.400 -0.055 0.000 2.097 180 D HA -0.065 4.575 4.640 0.001 0.000 0.197 180 D C 2.049 178.319 176.300 -0.050 0.000 0.984 180 D CA 0.594 54.605 54.000 0.017 0.000 0.826 180 D CB -0.052 40.876 40.800 0.214 0.000 0.973 180 D HN 0.155 nan 8.370 nan 0.000 0.460 181 I N 0.807 121.276 120.570 -0.168 0.000 2.202 181 I HA -0.179 3.991 4.170 0.001 0.000 0.242 181 I C 2.318 178.284 176.117 -0.252 0.000 1.091 181 I CA 0.731 61.858 61.300 -0.288 0.000 1.368 181 I CB -1.296 36.499 38.000 -0.340 0.000 1.058 181 I HN -0.102 nan 8.210 nan 0.000 0.410 182 F N 1.547 121.421 119.950 -0.126 0.000 2.134 182 F HA -0.086 4.442 4.527 0.000 0.000 0.299 182 F C 2.667 178.425 175.800 -0.070 0.000 1.097 182 F CA 0.777 58.746 58.000 -0.052 0.000 1.264 182 F CB -1.655 37.337 39.000 -0.013 0.000 1.001 182 F HN 0.045 nan 8.300 nan 0.000 0.479 183 A N 0.187 123.036 122.820 0.049 0.000 1.883 183 A HA -0.086 4.234 4.320 0.001 0.000 0.217 183 A C 2.507 180.105 177.584 0.024 0.000 1.186 183 A CA 2.143 54.100 52.037 -0.133 0.000 0.624 183 A CB -1.294 17.408 19.000 -0.497 0.000 0.822 183 A HN 0.298 nan 8.150 nan 0.000 0.444 184 A N -1.133 121.779 122.820 0.153 0.000 1.877 184 A HA -0.182 4.138 4.320 0.001 0.000 0.216 184 A C 2.065 179.738 177.584 0.149 0.000 1.186 184 A CA 1.781 53.925 52.037 0.179 0.000 0.620 184 A CB -0.918 18.101 19.000 0.032 0.000 0.822 184 A HN 0.620 nan 8.150 nan 0.000 0.443 185 H N -0.484 118.652 119.070 0.109 0.000 2.353 185 H HA -0.080 4.476 4.556 0.000 0.000 0.300 185 H C 2.621 177.981 175.328 0.052 0.000 1.090 185 H CA 1.493 57.587 56.048 0.077 0.000 1.327 185 H CB -0.683 29.136 29.762 0.095 0.000 1.383 185 H HN 0.506 nan 8.280 nan 0.000 0.508 186 S N -0.081 115.720 115.700 0.169 0.000 2.383 186 S HA -0.072 4.398 4.470 0.001 0.000 0.227 186 S C 2.300 176.934 174.600 0.057 0.000 1.026 186 S CA 0.953 59.194 58.200 0.068 0.000 0.981 186 S CB -0.201 62.990 63.200 -0.014 0.000 0.818 186 S HN 0.501 nan 8.310 nan 0.000 0.472 187 A N -0.205 122.627 122.820 0.019 0.000 2.016 187 A HA 0.436 4.756 4.320 0.001 0.000 0.217 187 A C 1.670 179.326 177.584 0.119 0.000 1.162 187 A CA 1.151 53.161 52.037 -0.045 0.000 0.662 187 A CB -0.873 18.059 19.000 -0.113 0.000 0.812 187 A HN 1.380 nan 8.150 nan 0.000 0.450 188 G N -2.222 106.656 108.800 0.130 0.000 2.141 188 G HA2 -0.172 3.789 3.960 0.001 0.000 0.195 188 G HA3 -0.172 3.789 3.960 0.001 0.000 0.195 188 G C -0.087 174.894 174.900 0.134 0.000 1.012 188 G CA -0.201 44.980 45.100 0.136 0.000 0.696 188 G HN 0.651 nan 8.290 nan 0.000 0.508 189 C N 1.069 120.438 119.300 0.115 0.000 2.341 189 C HA 0.862 5.322 4.460 0.001 0.000 0.338 189 C C 1.278 176.337 174.990 0.114 0.000 1.257 189 C CA -0.128 58.938 59.018 0.081 0.000 1.883 189 C CB 0.723 28.409 27.740 -0.090 0.000 2.334 189 C HN 1.201 nan 8.230 nan 0.000 0.524 190 A N 2.240 125.167 122.820 0.178 0.000 2.445 190 A HA 0.524 4.844 4.320 0.001 0.000 0.242 190 A C -0.261 177.404 177.584 0.135 0.000 1.075 190 A CA -0.026 52.134 52.037 0.205 0.000 0.777 190 A CB 0.332 19.599 19.000 0.445 0.000 1.013 190 A HN 1.105 nan 8.150 nan 0.000 0.493 191 V N 3.490 123.500 119.914 0.161 0.000 2.733 191 V HA 0.477 4.597 4.120 0.001 0.000 0.306 191 V C -0.765 175.418 176.094 0.149 0.000 1.084 191 V CA -0.522 61.835 62.300 0.094 0.000 0.905 191 V CB 2.069 33.897 31.823 0.009 0.000 1.010 191 V HN 0.765 nan 8.190 nan 0.000 0.424 192 V N 6.053 125.982 119.914 0.025 0.000 2.432 192 V HA 0.628 4.748 4.120 0.001 0.000 0.275 192 V C 0.951 176.961 176.094 -0.141 0.000 1.043 192 V CA 0.319 62.566 62.300 -0.089 0.000 0.925 192 V CB 1.359 33.025 31.823 -0.261 0.000 0.985 192 V HN 1.032 nan 8.190 nan 0.000 0.466 193 G N 5.353 114.056 108.800 -0.161 0.000 2.319 193 G HA2 0.605 4.565 3.960 0.001 0.000 0.308 193 G HA3 0.605 4.565 3.960 0.001 0.000 0.308 193 G C -0.691 174.080 174.900 -0.214 0.000 1.117 193 G CA -0.545 44.454 45.100 -0.169 0.000 0.903 193 G HN 0.610 nan 8.290 nan 0.000 0.436 194 L N 1.918 122.973 121.223 -0.281 0.000 2.350 194 L HA 0.328 4.669 4.340 0.001 0.000 0.275 194 L C 1.737 178.354 176.870 -0.421 0.000 1.099 194 L CA -0.613 53.956 54.840 -0.451 0.000 0.808 194 L CB 1.752 43.312 42.059 -0.832 0.000 1.149 194 L HN 0.695 nan 8.230 nan 0.000 0.442 195 T N -2.913 111.432 114.554 -0.349 0.000 3.107 195 T HA -0.023 4.327 4.350 0.001 0.000 0.249 195 T C 0.820 175.459 174.700 -0.102 0.000 1.096 195 T CA 0.107 62.106 62.100 -0.168 0.000 1.012 195 T CB -0.244 68.588 68.868 -0.059 0.000 0.977 195 T HN 0.605 nan 8.240 nan 0.000 0.527 196 Y N -0.214 119.997 120.300 -0.148 0.000 2.507 196 Y HA 0.747 5.297 4.550 0.001 0.000 0.254 196 Y C 0.871 176.646 175.900 -0.208 0.000 1.171 196 Y CA -2.153 55.853 58.100 -0.156 0.000 1.238 196 Y CB -0.564 37.781 38.460 -0.191 0.000 1.148 196 Y HN 0.184 nan 8.280 nan 0.000 0.525 197 G N 0.115 108.874 108.800 -0.069 0.000 3.019 197 G HA2 0.390 4.351 3.960 0.001 0.000 0.152 197 G HA3 0.390 4.351 3.960 0.001 0.000 0.152 197 G C -1.670 173.161 174.900 -0.115 0.000 1.320 197 G CA -0.752 44.181 45.100 -0.280 0.000 1.013 197 G HN 0.093 nan 8.290 nan 0.000 0.593 198 Y N 0.050 120.319 120.300 -0.051 0.000 2.376 198 Y HA 0.524 5.075 4.550 0.001 0.000 0.326 198 Y C 0.082 175.823 175.900 -0.264 0.000 0.970 198 Y CA -2.203 55.814 58.100 -0.138 0.000 1.248 198 Y CB 1.398 39.777 38.460 -0.134 0.000 1.117 198 Y HN 0.410 nan 8.280 nan 0.000 0.476 199 N N 1.903 120.525 118.700 -0.130 0.000 2.598 199 N HA 0.124 4.864 4.740 0.001 0.000 0.295 199 N C -1.239 174.256 175.510 -0.025 0.000 1.729 199 N CA -0.603 52.342 53.050 -0.174 0.000 0.877 199 N CB -0.289 38.180 38.487 -0.029 0.000 1.405 199 N HN 0.547 nan 8.380 nan 0.000 0.491 200 Y N -0.770 119.558 120.300 0.045 0.000 4.177 200 Y HA -0.339 4.211 4.550 0.000 0.000 0.227 200 Y C 0.628 176.536 175.900 0.013 0.000 1.154 200 Y CA 0.457 58.573 58.100 0.027 0.000 1.887 200 Y CB -2.610 35.877 38.460 0.044 0.000 1.594 200 Y HN 0.302 nan 8.280 nan 0.000 0.668 201 N N -1.643 117.106 118.700 0.082 0.000 2.753 201 N HA -0.220 4.521 4.740 0.001 0.000 0.251 201 N C -0.265 175.290 175.510 0.074 0.000 1.097 201 N CA 1.539 54.625 53.050 0.059 0.000 0.786 201 N CB -1.158 37.353 38.487 0.039 0.000 1.137 201 N HN 0.645 nan 8.380 nan 0.000 0.566 202 I N 1.130 121.761 120.570 0.102 0.000 2.392 202 I HA 0.294 4.465 4.170 0.001 0.000 0.295 202 I C -1.963 174.185 176.117 0.052 0.000 0.985 202 I CA -1.926 59.426 61.300 0.086 0.000 1.221 202 I CB 1.243 39.315 38.000 0.120 0.000 1.366 202 I HN -0.271 nan 8.210 nan 0.000 0.467 203 P HA 0.052 nan 4.420 nan 0.000 0.268 203 P C 0.626 177.929 177.300 0.005 0.000 1.204 203 P CA -0.217 62.893 63.100 0.018 0.000 0.768 203 P CB 0.773 32.484 31.700 0.019 0.000 0.842 204 I N 3.497 124.054 120.570 -0.021 0.000 2.454 204 I HA -0.194 3.977 4.170 0.001 0.000 0.254 204 I C 1.932 178.029 176.117 -0.033 0.000 1.156 204 I CA 1.254 62.526 61.300 -0.047 0.000 1.433 204 I CB -1.017 36.931 38.000 -0.087 0.000 1.082 204 I HN 0.408 nan 8.210 nan 0.000 0.432 205 A N -0.657 122.153 122.820 -0.017 0.000 2.019 205 A HA -0.278 4.042 4.320 0.001 0.000 0.219 205 A C 2.303 179.899 177.584 0.020 0.000 1.164 205 A CA 1.684 53.718 52.037 -0.005 0.000 0.644 205 A CB -0.751 18.248 19.000 -0.002 0.000 0.805 205 A HN 0.626 nan 8.150 nan 0.000 0.449 206 Q N 0.452 120.270 119.800 0.030 0.000 2.226 206 Q HA -0.151 4.190 4.340 0.001 0.000 0.204 206 Q C 1.794 177.856 176.000 0.102 0.000 0.975 206 Q CA 1.778 57.616 55.803 0.058 0.000 0.866 206 Q CB -0.151 28.626 28.738 0.064 0.000 0.915 206 Q HN 0.754 nan 8.270 nan 0.000 0.440 207 S N -0.588 115.167 115.700 0.091 0.000 2.593 207 S HA 0.129 4.599 4.470 0.001 0.000 0.217 207 S C -0.088 174.650 174.600 0.231 0.000 0.966 207 S CA -0.095 58.216 58.200 0.185 0.000 0.914 207 S CB 0.089 63.252 63.200 -0.062 0.000 0.776 207 S HN 0.329 nan 8.310 nan 0.000 0.523 208 K N 1.178 121.659 120.400 0.135 0.000 3.619 208 K HA -0.092 4.228 4.320 0.001 0.000 0.275 208 K C -2.707 174.012 176.600 0.200 0.000 0.993 208 K CA 0.438 56.799 56.287 0.125 0.000 0.787 208 K CB -1.782 30.775 32.500 0.095 0.000 1.431 208 K HN 0.457 nan 8.250 nan 0.000 0.451 209 P HA -0.012 nan 4.420 nan 0.000 0.272 209 P C 0.304 177.575 177.300 -0.048 0.000 1.240 209 P CA -0.055 63.051 63.100 0.011 0.000 0.791 209 P CB 0.576 32.236 31.700 -0.067 0.000 0.978 210 D N -0.262 120.071 120.400 -0.112 0.000 2.178 210 D HA -0.058 4.582 4.640 0.001 0.000 0.202 210 D C 0.224 176.123 176.300 -0.669 0.000 0.974 210 D CA 1.566 55.296 54.000 -0.451 0.000 0.841 210 D CB 0.239 40.624 40.800 -0.692 0.000 0.953 210 D HN 0.471 nan 8.370 nan 0.000 0.478 211 W N 0.159 121.293 121.300 -0.278 0.000 3.033 211 W HA 0.524 5.184 4.660 0.000 0.000 0.336 211 W C -0.692 175.481 176.519 -0.578 0.000 1.173 211 W CA -0.717 56.325 57.345 -0.505 0.000 1.185 211 W CB 1.226 30.139 29.460 -0.911 0.000 1.425 211 W HN -0.375 nan 8.180 nan 0.000 0.536 212 I N 2.541 122.928 120.570 -0.305 0.000 2.418 212 I HA 0.361 4.532 4.170 0.001 0.000 0.287 212 I C -1.104 174.933 176.117 -0.135 0.000 1.008 212 I CA -0.559 60.609 61.300 -0.219 0.000 1.104 212 I CB 1.022 38.973 38.000 -0.082 0.000 1.264 212 I HN 0.008 nan 8.210 nan 0.000 0.438 213 F N 3.643 123.563 119.950 -0.051 0.000 2.540 213 F HA 0.369 4.896 4.527 0.000 0.000 0.317 213 F C 0.967 176.703 175.800 -0.106 0.000 1.104 213 F CA -1.168 56.787 58.000 -0.074 0.000 0.913 213 F CB 1.511 40.440 39.000 -0.118 0.000 1.170 213 F HN 0.393 nan 8.300 nan 0.000 0.450 214 D N -0.215 120.283 120.400 0.164 0.000 2.333 214 D HA -0.024 4.616 4.640 0.001 0.000 0.208 214 D C -0.108 176.298 176.300 0.177 0.000 0.984 214 D CA 1.118 55.186 54.000 0.114 0.000 0.873 214 D CB 0.380 41.242 40.800 0.104 0.000 0.935 214 D HN 0.341 nan 8.370 nan 0.000 0.521 215 D N -0.826 119.654 120.400 0.133 0.000 2.757 215 D HA 0.042 4.683 4.640 0.001 0.000 0.249 215 D C 0.305 176.692 176.300 0.144 0.000 1.168 215 D CA -0.798 53.297 54.000 0.159 0.000 0.870 215 D CB 1.157 41.981 40.800 0.040 0.000 1.411 215 D HN -0.202 nan 8.370 nan 0.000 0.525 216 F N 3.646 123.670 119.950 0.123 0.000 2.192 216 F HA -0.167 4.360 4.527 0.001 0.000 0.301 216 F C 2.014 177.787 175.800 -0.046 0.000 1.079 216 F CA 1.981 60.021 58.000 0.067 0.000 1.303 216 F CB 0.197 39.274 39.000 0.128 0.000 1.024 216 F HN 0.522 nan 8.300 nan 0.000 0.494 217 A N -0.355 122.527 122.820 0.103 0.000 2.070 217 A HA -0.204 4.116 4.320 0.001 0.000 0.220 217 A C 1.874 179.311 177.584 -0.245 0.000 1.159 217 A CA 1.788 53.798 52.037 -0.045 0.000 0.656 217 A CB -0.856 18.140 19.000 -0.007 0.000 0.800 217 A HN 0.417 nan 8.150 nan 0.000 0.453 218 D N 0.089 120.245 120.400 -0.408 0.000 2.265 218 D HA -0.126 4.514 4.640 0.001 0.000 0.208 218 D C 1.618 177.408 176.300 -0.849 0.000 0.977 218 D CA 0.839 54.361 54.000 -0.796 0.000 0.871 218 D CB -0.318 39.618 40.800 -1.440 0.000 0.925 218 D HN 0.587 nan 8.370 nan 0.000 0.485 219 I N 0.517 120.743 120.570 -0.574 0.000 2.423 219 I HA -0.255 3.915 4.170 0.001 0.000 0.254 219 I C 2.227 178.131 176.117 -0.355 0.000 1.151 219 I CA 0.638 61.688 61.300 -0.417 0.000 1.421 219 I CB -0.112 37.595 38.000 -0.488 0.000 1.079 219 I HN 0.011 nan 8.210 nan 0.000 0.431 220 L N 0.222 121.270 121.223 -0.293 0.000 2.201 220 L HA -0.170 4.171 4.340 0.001 0.000 0.212 220 L C 2.318 179.090 176.870 -0.164 0.000 1.105 220 L CA 1.169 55.896 54.840 -0.188 0.000 0.775 220 L CB -0.507 41.475 42.059 -0.128 0.000 0.913 220 L HN 0.175 nan 8.230 nan 0.000 0.440 221 K N 0.617 120.885 120.400 -0.220 0.000 2.283 221 K HA -0.086 4.234 4.320 0.001 0.000 0.202 221 K C 1.684 178.219 176.600 -0.108 0.000 1.048 221 K CA 1.127 57.320 56.287 -0.157 0.000 0.948 221 K CB -0.012 32.367 32.500 -0.202 0.000 0.742 221 K HN 0.487 nan 8.250 nan 0.000 0.458 222 I N -2.596 117.867 120.570 -0.178 0.000 3.976 222 I HA 0.120 4.290 4.170 0.001 0.000 0.337 222 I C 0.782 176.852 176.117 -0.078 0.000 1.359 222 I CA 0.051 61.256 61.300 -0.158 0.000 1.098 222 I CB 0.470 38.150 38.000 -0.535 0.000 1.027 222 I HN -0.112 nan 8.210 nan 0.000 0.394 223 T N -2.626 111.885 114.554 -0.070 0.000 3.091 223 T HA 0.676 5.026 4.350 0.001 0.000 0.277 223 T C 0.437 175.218 174.700 0.135 0.000 0.996 223 T CA 0.631 62.748 62.100 0.029 0.000 0.897 223 T CB 0.332 69.100 68.868 -0.167 0.000 1.109 223 T HN 0.814 nan 8.240 nan 0.000 0.534 224 Q N 0.000 119.839 119.800 0.066 0.000 2.315 224 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 224 Q CA 0.000 55.841 55.803 0.063 0.000 1.022 224 Q CB 0.000 28.794 28.738 0.093 0.000 1.108 224 Q HN 0.000 nan 8.270 nan 0.000 0.481