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 3fyv_1_X DATA FIRST_RESID 1 DATA SEQUENCE TLSILVAHDL QRVIGFENQL PWHLPNDLKH VKKLSTGHTL VMGRKTFESI DATA SEQUENCE GKPLPNRRNV VLTSDTSFNV EGVDVIHSIE DIYQLPGHVF IFGGQTLFEE DATA SEQUENCE MIDKVDDMYI TVIEGKFRGD TFFPPYTFED WEVASSVEGK LDEKNTIPHT DATA SEQUENCE FLHLIRKK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.731 174.700 0.052 0.000 1.109 1 T CA 0.000 62.055 62.100 -0.074 0.000 1.349 1 T CB 0.000 68.638 68.868 -0.383 0.000 0.612 2 L N 3.084 124.353 121.223 0.076 0.000 2.319 2 L HA 0.830 5.169 4.340 -0.001 0.000 0.281 2 L C -0.708 176.234 176.870 0.120 0.000 1.005 2 L CA 0.112 55.007 54.840 0.092 0.000 0.828 2 L CB 1.230 43.372 42.059 0.137 0.000 1.227 2 L HN 0.707 nan 8.230 nan 0.000 0.415 3 S N 5.093 120.831 115.700 0.062 0.000 2.526 3 S HA 0.627 5.096 4.470 -0.001 0.000 0.293 3 S C -0.274 174.473 174.600 0.245 0.000 1.092 3 S CA -0.563 57.741 58.200 0.174 0.000 0.980 3 S CB 1.652 64.989 63.200 0.228 0.000 1.048 3 S HN 0.520 nan 8.310 nan 0.000 0.483 4 I N 2.488 123.223 120.570 0.275 0.000 2.519 4 I HA 0.283 4.452 4.170 -0.001 0.000 0.287 4 I C -0.821 175.513 176.117 0.362 0.000 1.047 4 I CA -0.321 61.171 61.300 0.320 0.000 1.381 4 I CB 0.862 38.981 38.000 0.199 0.000 1.417 4 I HN 0.353 nan 8.210 nan 0.000 0.540 5 L N 8.391 129.860 121.223 0.409 0.000 2.406 5 L HA 0.750 5.089 4.340 -0.001 0.000 0.272 5 L C -1.210 175.778 176.870 0.197 0.000 0.980 5 L CA -0.442 54.595 54.840 0.327 0.000 0.831 5 L CB 1.636 43.915 42.059 0.367 0.000 1.253 5 L HN 0.377 nan 8.230 nan 0.000 0.406 6 V N 4.072 123.997 119.914 0.018 0.000 3.023 6 V HA 0.863 4.983 4.120 -0.001 0.000 0.294 6 V C -1.334 174.685 176.094 -0.126 0.000 1.324 6 V CA 0.084 62.296 62.300 -0.148 0.000 0.979 6 V CB 2.162 33.553 31.823 -0.721 0.000 1.093 6 V HN 1.102 nan 8.190 nan 0.000 0.434 7 A N 4.509 127.319 122.820 -0.016 0.000 2.288 7 A HA 0.946 5.265 4.320 -0.001 0.000 0.320 7 A C -0.853 176.771 177.584 0.067 0.000 1.217 7 A CA -0.032 51.988 52.037 -0.029 0.000 0.840 7 A CB 0.555 19.634 19.000 0.132 0.000 1.179 7 A HN 1.872 nan 8.150 nan 0.000 0.504 8 H N 0.452 119.415 119.070 -0.178 0.000 2.851 8 H HA 0.683 5.238 4.556 -0.001 0.000 0.372 8 H C -0.733 174.482 175.328 -0.188 0.000 1.158 8 H CA -0.749 55.253 56.048 -0.077 0.000 1.159 8 H CB 1.161 30.872 29.762 -0.084 0.000 1.757 8 H HN 0.529 nan 8.280 nan 0.000 0.546 9 D N 1.983 122.499 120.400 0.193 0.000 2.478 9 D HA 0.027 4.667 4.640 -0.001 0.000 0.274 9 D C 1.070 177.535 176.300 0.275 0.000 1.234 9 D CA -0.748 53.320 54.000 0.114 0.000 1.069 9 D CB 0.610 41.570 40.800 0.267 0.000 1.113 9 D HN 0.615 nan 8.370 nan 0.000 0.571 10 L N -1.242 120.090 121.223 0.182 0.000 2.353 10 L HA -0.113 4.227 4.340 -0.001 0.000 0.220 10 L C 1.755 178.728 176.870 0.172 0.000 1.133 10 L CA 1.099 56.033 54.840 0.157 0.000 0.798 10 L CB -0.413 41.703 42.059 0.094 0.000 0.922 10 L HN 0.369 nan 8.230 nan 0.000 0.445 11 Q N -0.899 119.023 119.800 0.203 0.000 2.159 11 Q HA 0.204 4.543 4.340 -0.001 0.000 0.217 11 Q C 0.127 176.298 176.000 0.285 0.000 0.818 11 Q CA -0.241 55.697 55.803 0.225 0.000 1.008 11 Q CB 0.925 29.816 28.738 0.255 0.000 1.148 11 Q HN 0.192 nan 8.270 nan 0.000 0.491 12 R N -0.393 120.221 120.500 0.190 0.000 3.936 12 R HA -0.126 4.213 4.340 -0.001 0.000 0.366 12 R C -0.572 175.772 176.300 0.075 0.000 1.158 12 R CA 0.141 56.268 56.100 0.046 0.000 0.969 12 R CB -1.983 28.348 30.300 0.051 0.000 1.504 12 R HN 0.044 nan 8.270 nan 0.000 0.538 13 V N 2.063 121.915 119.914 -0.103 0.000 2.599 13 V HA -0.060 4.059 4.120 -0.001 0.000 0.300 13 V C 1.798 177.915 176.094 0.038 0.000 1.034 13 V CA 1.445 63.492 62.300 -0.422 0.000 1.115 13 V CB 0.739 32.412 31.823 -0.249 0.000 0.934 13 V HN 0.364 nan 8.190 nan 0.000 0.485 14 I N 1.635 122.181 120.570 -0.039 0.000 4.288 14 I HA 0.655 4.824 4.170 -0.001 0.000 0.331 14 I C 0.761 176.801 176.117 -0.127 0.000 1.322 14 I CA 0.253 61.621 61.300 0.115 0.000 1.149 14 I CB 0.715 38.858 38.000 0.238 0.000 1.112 14 I HN 0.601 nan 8.210 nan 0.000 0.403 15 G N 0.995 109.686 108.800 -0.183 0.000 2.759 15 G HA2 0.560 4.519 3.960 -0.001 0.000 0.297 15 G HA3 0.560 4.519 3.960 -0.001 0.000 0.297 15 G C -2.114 172.775 174.900 -0.017 0.000 1.434 15 G CA -0.413 44.598 45.100 -0.148 0.000 0.980 15 G HN 0.099 nan 8.290 nan 0.000 0.531 16 F N 1.036 120.857 119.950 -0.214 0.000 2.562 16 F HA 0.479 5.005 4.527 -0.001 0.000 0.319 16 F C 0.518 176.260 175.800 -0.097 0.000 1.154 16 F CA -0.548 57.379 58.000 -0.122 0.000 0.931 16 F CB 1.745 40.683 39.000 -0.104 0.000 1.198 16 F HN 0.732 nan 8.300 nan 0.000 0.444 17 E N 4.864 124.731 120.200 -0.555 0.000 2.228 17 E HA -0.338 4.012 4.350 -0.001 0.000 0.213 17 E C -0.098 176.347 176.600 -0.258 0.000 1.282 17 E CA 0.779 56.876 56.400 -0.504 0.000 0.707 17 E CB -0.984 28.269 29.700 -0.745 0.000 1.150 17 E HN 0.780 nan 8.360 nan 0.000 0.362 18 N N -0.821 117.778 118.700 -0.168 0.000 2.753 18 N HA -0.204 4.535 4.740 -0.001 0.000 0.251 18 N C -0.387 175.049 175.510 -0.124 0.000 1.097 18 N CA 1.984 54.963 53.050 -0.119 0.000 0.786 18 N CB -0.690 37.735 38.487 -0.103 0.000 1.137 18 N HN 0.598 nan 8.380 nan 0.000 0.566 19 Q N -0.518 119.197 119.800 -0.143 0.000 2.552 19 Q HA 0.659 4.998 4.340 -0.001 0.000 0.289 19 Q C 0.012 175.871 176.000 -0.236 0.000 1.097 19 Q CA -0.892 54.817 55.803 -0.156 0.000 0.812 19 Q CB 1.375 30.035 28.738 -0.129 0.000 1.460 19 Q HN 0.112 nan 8.270 nan 0.000 0.452 20 L N 2.006 123.030 121.223 -0.332 0.000 2.416 20 L HA 0.150 4.489 4.340 -0.001 0.000 0.272 20 L C -1.622 174.821 176.870 -0.712 0.000 1.161 20 L CA -1.285 53.148 54.840 -0.679 0.000 0.845 20 L CB 0.282 41.904 42.059 -0.728 0.000 1.119 20 L HN 0.496 nan 8.230 nan 0.000 0.464 21 P HA -0.070 nan 4.420 nan 0.000 0.225 21 P C -0.915 176.132 177.300 -0.423 0.000 1.156 21 P CA 0.678 63.429 63.100 -0.582 0.000 0.787 21 P CB 0.109 31.475 31.700 -0.557 0.000 0.802 22 W N -1.339 119.750 121.300 -0.352 0.000 2.639 22 W HA 0.580 5.240 4.660 -0.001 0.000 0.347 22 W C -0.367 176.129 176.519 -0.038 0.000 1.067 22 W CA -1.295 55.901 57.345 -0.249 0.000 1.218 22 W CB -0.284 28.864 29.460 -0.520 0.000 1.393 22 W HN -0.144 nan 8.180 nan 0.000 0.557 23 H N 2.674 121.858 119.070 0.190 0.000 2.640 23 H HA 0.561 5.116 4.556 -0.001 0.000 0.297 23 H C -1.548 173.856 175.328 0.126 0.000 1.073 23 H CA -0.971 55.151 56.048 0.124 0.000 1.305 23 H CB 0.861 30.673 29.762 0.083 0.000 1.404 23 H HN 0.513 nan 8.280 nan 0.000 0.459 24 L N 8.819 129.908 121.223 -0.223 0.000 2.549 24 L HA 0.318 4.658 4.340 -0.001 0.000 0.260 24 L C -2.228 174.512 176.870 -0.216 0.000 1.109 24 L CA -1.556 53.109 54.840 -0.292 0.000 0.900 24 L CB 1.789 43.707 42.059 -0.235 0.000 1.119 24 L HN 0.527 nan 8.230 nan 0.000 0.471 25 P HA -0.103 nan 4.420 nan 0.000 0.215 25 P C 0.998 178.285 177.300 -0.020 0.000 1.157 25 P CA 1.287 64.336 63.100 -0.085 0.000 0.874 25 P CB 0.309 31.971 31.700 -0.064 0.000 0.790 26 N N -0.540 118.147 118.700 -0.022 0.000 2.132 26 N HA -0.206 4.533 4.740 -0.001 0.000 0.191 26 N C 1.474 177.075 175.510 0.152 0.000 1.015 26 N CA 1.757 54.858 53.050 0.084 0.000 0.864 26 N CB -1.043 37.548 38.487 0.174 0.000 1.006 26 N HN 0.283 nan 8.380 nan 0.000 0.430 27 D N -0.187 120.260 120.400 0.079 0.000 2.213 27 D HA 0.040 4.679 4.640 -0.001 0.000 0.205 27 D C 1.887 178.295 176.300 0.180 0.000 0.961 27 D CA 0.394 54.508 54.000 0.190 0.000 0.853 27 D CB 0.026 40.853 40.800 0.044 0.000 0.967 27 D HN 0.171 nan 8.370 nan 0.000 0.496 28 L N 0.086 121.372 121.223 0.105 0.000 2.093 28 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 28 L C 2.548 179.454 176.870 0.060 0.000 1.085 28 L CA 1.005 55.899 54.840 0.090 0.000 0.755 28 L CB -0.457 41.646 42.059 0.073 0.000 0.904 28 L HN 0.045 nan 8.230 nan 0.000 0.435 29 K N -0.549 119.884 120.400 0.055 0.000 2.057 29 K HA -0.248 4.071 4.320 -0.001 0.000 0.207 29 K C 2.313 178.909 176.600 -0.007 0.000 1.049 29 K CA 1.240 57.539 56.287 0.020 0.000 0.931 29 K CB -0.214 32.302 32.500 0.027 0.000 0.714 29 K HN 0.350 nan 8.250 nan 0.000 0.440 30 H N 0.108 119.117 119.070 -0.101 0.000 2.319 30 H HA -0.130 4.425 4.556 -0.001 0.000 0.299 30 H C 1.878 177.101 175.328 -0.176 0.000 1.092 30 H CA 2.033 57.952 56.048 -0.215 0.000 1.302 30 H CB 0.036 29.639 29.762 -0.265 0.000 1.373 30 H HN 0.075 nan 8.280 nan 0.000 0.497 31 V N 1.458 121.306 119.914 -0.109 0.000 2.332 31 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 31 V C 2.756 178.708 176.094 -0.238 0.000 1.055 31 V CA 2.246 64.446 62.300 -0.166 0.000 1.038 31 V CB -0.595 31.262 31.823 0.057 0.000 0.651 31 V HN 0.379 nan 8.190 nan 0.000 0.450 32 K N 0.185 120.496 120.400 -0.148 0.000 2.002 32 K HA -0.260 4.059 4.320 -0.001 0.000 0.209 32 K C 2.319 178.806 176.600 -0.189 0.000 1.048 32 K CA 2.010 58.212 56.287 -0.141 0.000 0.930 32 K CB -0.185 32.268 32.500 -0.078 0.000 0.714 32 K HN 0.323 nan 8.250 nan 0.000 0.438 33 K N 0.703 120.985 120.400 -0.197 0.000 2.044 33 K HA -0.154 4.165 4.320 -0.001 0.000 0.210 33 K C 2.145 178.590 176.600 -0.258 0.000 1.049 33 K CA 1.603 57.772 56.287 -0.198 0.000 0.927 33 K CB -0.131 32.250 32.500 -0.198 0.000 0.713 33 K HN 0.139 nan 8.250 nan 0.000 0.443 34 L N -0.011 120.950 121.223 -0.437 0.000 2.017 34 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 34 L C 2.357 178.866 176.870 -0.601 0.000 1.073 34 L CA 1.798 56.280 54.840 -0.596 0.000 0.745 34 L CB -0.319 41.181 42.059 -0.932 0.000 0.894 34 L HN 0.379 nan 8.230 nan 0.000 0.432 35 S N -3.323 112.015 115.700 -0.604 0.000 2.502 35 S HA 0.045 4.514 4.470 -0.001 0.000 0.215 35 S C 0.940 175.433 174.600 -0.178 0.000 1.009 35 S CA -0.341 57.491 58.200 -0.612 0.000 0.908 35 S CB -0.219 62.569 63.200 -0.686 0.000 0.801 35 S HN 0.170 nan 8.310 nan 0.000 0.505 36 T N 2.918 117.375 114.554 -0.161 0.000 2.866 36 T HA 0.419 4.768 4.350 -0.001 0.000 0.293 36 T C 1.274 175.845 174.700 -0.215 0.000 1.005 36 T CA 1.278 63.293 62.100 -0.141 0.000 1.162 36 T CB 0.074 68.868 68.868 -0.125 0.000 0.968 36 T HN 1.048 nan 8.240 nan 0.000 0.530 37 G N 2.654 111.305 108.800 -0.248 0.000 2.143 37 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.249 37 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.249 37 G C 0.123 174.692 174.900 -0.551 0.000 0.981 37 G CA 0.162 45.030 45.100 -0.386 0.000 0.665 37 G HN 0.812 nan 8.290 nan 0.000 0.528 38 H N -1.036 118.037 119.070 0.005 0.000 3.476 38 H HA 0.675 5.230 4.556 -0.001 0.000 0.317 38 H C -0.443 174.909 175.328 0.039 0.000 1.674 38 H CA 0.226 56.318 56.048 0.073 0.000 1.247 38 H CB 0.874 30.764 29.762 0.214 0.000 1.740 38 H HN 0.115 nan 8.280 nan 0.000 0.667 39 T N 2.224 116.924 114.554 0.244 0.000 2.807 39 T HA 0.468 4.818 4.350 -0.001 0.000 0.279 39 T C 0.060 174.826 174.700 0.109 0.000 0.993 39 T CA -0.682 61.481 62.100 0.106 0.000 0.970 39 T CB 0.807 69.717 68.868 0.069 0.000 0.950 39 T HN 0.144 nan 8.240 nan 0.000 0.441 40 L N 2.994 124.199 121.223 -0.030 0.000 2.295 40 L HA 0.670 5.010 4.340 -0.001 0.000 0.285 40 L C -0.428 176.418 176.870 -0.040 0.000 1.035 40 L CA -1.076 53.706 54.840 -0.096 0.000 0.806 40 L CB 1.391 43.177 42.059 -0.455 0.000 1.214 40 L HN 0.291 nan 8.230 nan 0.000 0.426 41 V N 4.982 124.922 119.914 0.043 0.000 2.417 41 V HA 0.572 4.691 4.120 -0.001 0.000 0.291 41 V C 0.011 176.158 176.094 0.088 0.000 1.024 41 V CA -0.432 61.882 62.300 0.024 0.000 0.861 41 V CB 1.639 33.461 31.823 -0.001 0.000 0.985 41 V HN 0.838 nan 8.190 nan 0.000 0.436 42 M N 3.848 123.477 119.600 0.048 0.000 2.470 42 M HA 0.829 5.309 4.480 -0.001 0.000 0.285 42 M C -0.120 176.175 176.300 -0.009 0.000 1.213 42 M CA -0.454 54.901 55.300 0.091 0.000 0.901 42 M CB 2.134 34.902 32.600 0.280 0.000 1.718 42 M HN 0.603 nan 8.290 nan 0.000 0.469 43 G N 1.493 110.270 108.800 -0.038 0.000 2.599 43 G HA2 0.260 4.219 3.960 -0.001 0.000 0.264 43 G HA3 0.260 4.219 3.960 -0.001 0.000 0.264 43 G C 0.345 175.236 174.900 -0.015 0.000 1.200 43 G CA -0.573 44.490 45.100 -0.063 0.000 0.896 43 G HN 0.939 nan 8.290 nan 0.000 0.536 44 R N 0.247 120.718 120.500 -0.048 0.000 2.073 44 R HA -0.076 4.263 4.340 -0.001 0.000 0.234 44 R C 2.316 178.682 176.300 0.110 0.000 1.134 44 R CA 1.631 57.732 56.100 0.002 0.000 0.952 44 R CB -0.421 29.846 30.300 -0.054 0.000 0.850 44 R HN 0.640 nan 8.270 nan 0.000 0.433 45 K N -0.586 119.842 120.400 0.047 0.000 2.057 45 K HA -0.085 4.234 4.320 -0.001 0.000 0.207 45 K C 2.132 178.752 176.600 0.033 0.000 1.049 45 K CA 1.957 58.265 56.287 0.035 0.000 0.931 45 K CB -0.248 32.254 32.500 0.003 0.000 0.714 45 K HN 0.196 nan 8.250 nan 0.000 0.440 46 T N 1.501 116.077 114.554 0.036 0.000 2.684 46 T HA -0.178 4.171 4.350 -0.001 0.000 0.267 46 T C 1.489 176.259 174.700 0.116 0.000 1.036 46 T CA 1.401 63.526 62.100 0.042 0.000 1.148 46 T CB -0.407 68.477 68.868 0.026 0.000 0.863 46 T HN 0.261 nan 8.240 nan 0.000 0.436 47 F N 1.711 121.690 119.950 0.049 0.000 2.120 47 F HA -0.167 4.359 4.527 -0.001 0.000 0.300 47 F C 2.353 178.201 175.800 0.080 0.000 1.095 47 F CA 1.603 59.653 58.000 0.082 0.000 1.249 47 F CB -0.109 38.944 39.000 0.089 0.000 0.995 47 F HN 0.146 nan 8.300 nan 0.000 0.480 48 E N -0.361 119.784 120.200 -0.092 0.000 2.150 48 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 48 E C 2.294 178.778 176.600 -0.193 0.000 0.985 48 E CA 1.261 57.548 56.400 -0.189 0.000 0.814 48 E CB -0.100 29.600 29.700 -0.000 0.000 0.752 48 E HN 0.347 nan 8.360 nan 0.000 0.466 49 S N 0.587 116.215 115.700 -0.121 0.000 2.355 49 S HA -0.117 4.353 4.470 -0.001 0.000 0.222 49 S C 2.039 176.567 174.600 -0.121 0.000 1.031 49 S CA 1.146 59.284 58.200 -0.104 0.000 0.993 49 S CB -0.243 62.913 63.200 -0.074 0.000 0.859 49 S HN 0.447 nan 8.310 nan 0.000 0.453 50 I N -0.837 119.660 120.570 -0.121 0.000 2.546 50 I HA 0.105 4.274 4.170 -0.001 0.000 0.255 50 I C 1.915 177.901 176.117 -0.218 0.000 1.163 50 I CA 1.422 62.663 61.300 -0.098 0.000 1.457 50 I CB -1.252 36.768 38.000 0.033 0.000 1.092 50 I HN 0.434 nan 8.210 nan 0.000 0.434 51 G N 2.543 111.068 108.800 -0.459 0.000 2.779 51 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.230 51 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.230 51 G C 0.398 175.032 174.900 -0.444 0.000 1.243 51 G CA 0.726 45.550 45.100 -0.460 0.000 0.769 51 G HN 0.751 nan 8.290 nan 0.000 0.516 52 K N 0.934 121.206 120.400 -0.213 0.000 2.267 52 K HA 0.679 4.999 4.320 -0.001 0.000 0.246 52 K C -3.259 173.426 176.600 0.141 0.000 0.954 52 K CA -2.296 53.986 56.287 -0.008 0.000 0.824 52 K CB 2.596 35.098 32.500 0.003 0.000 1.167 52 K HN 0.101 nan 8.250 nan 0.000 0.431 53 P HA 0.040 nan 4.420 nan 0.000 0.268 53 P C -0.553 176.796 177.300 0.083 0.000 1.205 53 P CA -0.159 63.070 63.100 0.216 0.000 0.771 53 P CB 0.401 32.185 31.700 0.141 0.000 0.858 54 L N 5.229 126.471 121.223 0.032 0.000 2.367 54 L HA 0.229 4.569 4.340 -0.001 0.000 0.275 54 L C -1.868 174.981 176.870 -0.035 0.000 1.129 54 L CA -1.966 52.863 54.840 -0.019 0.000 0.839 54 L CB 0.086 42.098 42.059 -0.078 0.000 1.133 54 L HN 0.205 nan 8.230 nan 0.000 0.453 55 P HA -0.026 nan 4.420 nan 0.000 0.265 55 P C -0.224 177.043 177.300 -0.055 0.000 1.187 55 P CA 0.402 63.482 63.100 -0.034 0.000 0.766 55 P CB 0.242 31.924 31.700 -0.029 0.000 0.820 56 N N -0.957 117.711 118.700 -0.053 0.000 2.952 56 N HA -0.168 4.571 4.740 -0.001 0.000 0.245 56 N C -0.105 175.354 175.510 -0.084 0.000 1.029 56 N CA 0.431 53.441 53.050 -0.065 0.000 0.870 56 N CB -0.797 37.649 38.487 -0.068 0.000 1.121 56 N HN 0.583 nan 8.380 nan 0.000 0.559 57 R N -0.496 119.956 120.500 -0.079 0.000 2.752 57 R HA 0.452 4.791 4.340 -0.001 0.000 0.271 57 R C -1.209 175.054 176.300 -0.063 0.000 1.026 57 R CA -1.001 55.051 56.100 -0.081 0.000 0.901 57 R CB 1.221 31.459 30.300 -0.104 0.000 1.243 57 R HN 0.090 nan 8.270 nan 0.000 0.463 58 R N 1.489 121.962 120.500 -0.046 0.000 2.316 58 R HA 0.192 4.532 4.340 -0.001 0.000 0.314 58 R C -0.898 175.365 176.300 -0.061 0.000 1.069 58 R CA -0.058 56.018 56.100 -0.040 0.000 0.959 58 R CB 0.479 30.769 30.300 -0.018 0.000 0.987 58 R HN 0.573 nan 8.270 nan 0.000 0.446 59 N N 4.123 122.784 118.700 -0.064 0.000 2.444 59 N HA 0.191 4.930 4.740 -0.001 0.000 0.262 59 N C -1.325 174.132 175.510 -0.088 0.000 0.974 59 N CA -0.429 52.574 53.050 -0.078 0.000 0.933 59 N CB 2.173 40.634 38.487 -0.043 0.000 1.137 59 N HN 0.217 nan 8.380 nan 0.000 0.498 60 V N 2.833 122.690 119.914 -0.095 0.000 2.448 60 V HA 0.360 4.480 4.120 -0.001 0.000 0.295 60 V C 0.098 176.103 176.094 -0.149 0.000 1.025 60 V CA -0.751 61.479 62.300 -0.117 0.000 0.859 60 V CB 2.004 33.772 31.823 -0.092 0.000 0.988 60 V HN 0.272 nan 8.190 nan 0.000 0.431 61 V N 5.852 125.623 119.914 -0.238 0.000 2.459 61 V HA 0.457 4.577 4.120 -0.001 0.000 0.295 61 V C -0.359 175.521 176.094 -0.356 0.000 1.029 61 V CA -0.647 61.461 62.300 -0.320 0.000 0.874 61 V CB 1.774 33.259 31.823 -0.563 0.000 0.985 61 V HN 0.691 nan 8.190 nan 0.000 0.438 62 L N 5.229 126.293 121.223 -0.265 0.000 2.264 62 L HA 0.812 5.152 4.340 -0.001 0.000 0.289 62 L C -0.082 176.649 176.870 -0.232 0.000 1.044 62 L CA 1.007 55.709 54.840 -0.230 0.000 0.807 62 L CB 1.314 43.288 42.059 -0.142 0.000 1.192 62 L HN 0.849 nan 8.230 nan 0.000 0.425 63 T N 1.196 115.619 114.554 -0.219 0.000 2.821 63 T HA 0.360 4.709 4.350 -0.001 0.000 0.306 63 T C 0.672 175.418 174.700 0.076 0.000 1.313 63 T CA 0.107 62.125 62.100 -0.137 0.000 1.012 63 T CB 1.327 70.004 68.868 -0.317 0.000 1.298 63 T HN 0.683 nan 8.240 nan 0.000 0.502 64 S N 0.976 116.710 115.700 0.056 0.000 2.528 64 S HA 0.132 4.601 4.470 -0.001 0.000 0.219 64 S C 0.491 175.118 174.600 0.046 0.000 0.985 64 S CA 0.165 58.401 58.200 0.060 0.000 0.914 64 S CB -0.189 63.019 63.200 0.013 0.000 0.776 64 S HN 0.710 nan 8.310 nan 0.000 0.526 65 D N 3.207 123.667 120.400 0.100 0.000 2.344 65 D HA 0.152 4.792 4.640 -0.001 0.000 0.253 65 D C 1.272 177.697 176.300 0.209 0.000 1.255 65 D CA 0.345 54.423 54.000 0.130 0.000 0.894 65 D CB 1.202 42.111 40.800 0.183 0.000 1.067 65 D HN 0.336 nan 8.370 nan 0.000 0.492 66 T N -0.089 114.503 114.554 0.063 0.000 3.118 66 T HA -0.035 4.314 4.350 -0.001 0.000 0.260 66 T C 1.729 176.500 174.700 0.118 0.000 1.139 66 T CA 0.168 62.292 62.100 0.040 0.000 1.085 66 T CB 0.027 68.835 68.868 -0.099 0.000 0.934 66 T HN 0.146 nan 8.240 nan 0.000 0.518 67 S N 0.529 116.304 115.700 0.125 0.000 2.481 67 S HA 0.234 4.703 4.470 -0.001 0.000 0.231 67 S C 0.253 174.931 174.600 0.129 0.000 0.996 67 S CA -0.311 57.950 58.200 0.102 0.000 0.942 67 S CB -0.535 62.711 63.200 0.076 0.000 0.768 67 S HN 0.653 nan 8.310 nan 0.000 0.520 68 F N 3.528 123.512 119.950 0.058 0.000 2.533 68 F HA 0.268 4.795 4.527 -0.001 0.000 0.378 68 F C 0.296 176.098 175.800 0.003 0.000 1.070 68 F CA -0.064 57.954 58.000 0.030 0.000 1.172 68 F CB 0.222 39.237 39.000 0.025 0.000 1.085 68 F HN -0.028 nan 8.300 nan 0.000 0.552 69 N N 5.619 124.126 118.700 -0.322 0.000 2.664 69 N HA 0.244 4.983 4.740 -0.001 0.000 0.268 69 N C -2.099 173.227 175.510 -0.307 0.000 1.222 69 N CA -0.291 52.640 53.050 -0.198 0.000 0.805 69 N CB 1.136 39.580 38.487 -0.072 0.000 1.399 69 N HN 0.271 nan 8.380 nan 0.000 0.547 70 V N 2.050 121.762 119.914 -0.337 0.000 2.495 70 V HA 0.386 4.506 4.120 -0.001 0.000 0.298 70 V C 0.126 176.152 176.094 -0.114 0.000 1.031 70 V CA -0.840 61.295 62.300 -0.275 0.000 0.871 70 V CB 1.749 33.348 31.823 -0.374 0.000 0.988 70 V HN 0.413 nan 8.190 nan 0.000 0.432 71 E N 2.996 123.157 120.200 -0.065 0.000 2.406 71 E HA 0.336 4.685 4.350 -0.001 0.000 0.258 71 E C 1.114 177.707 176.600 -0.010 0.000 1.043 71 E CA 1.197 57.578 56.400 -0.032 0.000 0.929 71 E CB 0.636 30.323 29.700 -0.022 0.000 0.969 71 E HN 1.069 nan 8.360 nan 0.000 0.462 72 G N 2.110 110.900 108.800 -0.017 0.000 2.179 72 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.220 72 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.220 72 G C 0.033 174.921 174.900 -0.020 0.000 0.990 72 G CA 0.032 45.127 45.100 -0.008 0.000 0.646 72 G HN 0.408 nan 8.290 nan 0.000 0.517 73 V N 1.529 121.418 119.914 -0.042 0.000 2.495 73 V HA 0.546 4.665 4.120 -0.001 0.000 0.298 73 V C -0.578 175.485 176.094 -0.053 0.000 1.031 73 V CA -0.904 61.352 62.300 -0.074 0.000 0.871 73 V CB 1.822 33.556 31.823 -0.150 0.000 0.988 73 V HN 0.238 nan 8.190 nan 0.000 0.432 74 D N 2.887 123.249 120.400 -0.065 0.000 2.304 74 D HA 0.399 5.039 4.640 -0.001 0.000 0.250 74 D C -0.290 175.950 176.300 -0.101 0.000 1.107 74 D CA 0.038 53.998 54.000 -0.065 0.000 0.885 74 D CB 1.892 42.653 40.800 -0.064 0.000 1.192 74 D HN 0.231 nan 8.370 nan 0.000 0.436 75 V N 3.249 123.101 119.914 -0.104 0.000 2.472 75 V HA 0.507 4.627 4.120 -0.001 0.000 0.290 75 V C 0.094 176.002 176.094 -0.308 0.000 1.037 75 V CA -0.458 61.705 62.300 -0.229 0.000 0.908 75 V CB 0.974 32.692 31.823 -0.175 0.000 0.985 75 V HN 0.461 nan 8.190 nan 0.000 0.454 76 I N 2.217 122.555 120.570 -0.387 0.000 3.206 76 I HA 0.648 4.818 4.170 -0.001 0.000 0.313 76 I C 0.027 175.865 176.117 -0.466 0.000 1.103 76 I CA -0.635 60.456 61.300 -0.348 0.000 0.985 76 I CB 2.350 40.245 38.000 -0.176 0.000 1.240 76 I HN 0.516 nan 8.210 nan 0.000 0.464 77 H N 0.367 119.399 119.070 -0.062 0.000 3.771 77 H HA 0.262 4.818 4.556 -0.001 0.000 0.260 77 H C -0.062 175.240 175.328 -0.043 0.000 1.158 77 H CA 0.418 56.432 56.048 -0.056 0.000 1.170 77 H CB 0.808 30.550 29.762 -0.034 0.000 1.539 77 H HN 0.763 nan 8.280 nan 0.000 0.634 78 S N 0.039 115.778 115.700 0.065 0.000 2.599 78 S HA 0.336 4.806 4.470 -0.001 0.000 0.294 78 S C 1.187 175.781 174.600 -0.010 0.000 1.094 78 S CA -0.724 57.495 58.200 0.032 0.000 0.931 78 S CB 1.661 64.889 63.200 0.047 0.000 1.093 78 S HN -0.075 nan 8.310 nan 0.000 0.488 79 I N 0.981 121.545 120.570 -0.009 0.000 2.185 79 I HA -0.187 3.982 4.170 -0.001 0.000 0.246 79 I C 2.498 178.572 176.117 -0.071 0.000 1.088 79 I CA 2.025 63.299 61.300 -0.043 0.000 1.347 79 I CB -1.046 36.960 38.000 0.009 0.000 1.041 79 I HN 0.893 nan 8.210 nan 0.000 0.415 80 E N 0.981 121.205 120.200 0.039 0.000 2.338 80 E HA -0.186 4.164 4.350 -0.001 0.000 0.197 80 E C 1.544 178.199 176.600 0.092 0.000 1.007 80 E CA 0.784 57.275 56.400 0.153 0.000 0.849 80 E CB -0.027 29.767 29.700 0.157 0.000 0.774 80 E HN 0.353 nan 8.360 nan 0.000 0.506 81 D N -0.101 120.300 120.400 0.001 0.000 2.264 81 D HA -0.116 4.523 4.640 -0.001 0.000 0.208 81 D C 1.715 177.968 176.300 -0.078 0.000 0.966 81 D CA 0.588 54.578 54.000 -0.016 0.000 0.864 81 D CB -0.042 40.738 40.800 -0.032 0.000 0.933 81 D HN 0.350 nan 8.370 nan 0.000 0.499 82 I N 0.210 120.648 120.570 -0.221 0.000 2.264 82 I HA -0.307 3.862 4.170 -0.001 0.000 0.248 82 I C 1.716 177.680 176.117 -0.254 0.000 1.111 82 I CA 1.114 62.226 61.300 -0.313 0.000 1.382 82 I CB -0.211 37.480 38.000 -0.515 0.000 1.060 82 I HN 0.036 nan 8.210 nan 0.000 0.418 83 Y N 0.655 120.966 120.300 0.018 0.000 2.516 83 Y HA -0.122 4.428 4.550 -0.000 0.000 0.291 83 Y C 2.551 178.461 175.900 0.016 0.000 1.131 83 Y CA 0.205 58.316 58.100 0.019 0.000 1.281 83 Y CB -0.552 37.920 38.460 0.019 0.000 1.013 83 Y HN 0.195 nan 8.280 nan 0.000 0.554 84 Q N 1.019 120.894 119.800 0.125 0.000 1.967 84 Q HA -0.106 4.233 4.340 -0.001 0.000 0.202 84 Q C 0.941 176.972 176.000 0.051 0.000 0.985 84 Q CA 0.757 56.604 55.803 0.074 0.000 0.839 84 Q CB -1.168 27.597 28.738 0.045 0.000 0.906 84 Q HN 0.437 nan 8.270 nan 0.000 0.423 85 L N 3.530 124.767 121.223 0.023 0.000 2.667 85 L HA -0.089 4.250 4.340 -0.001 0.000 0.296 85 L C -1.908 174.983 176.870 0.036 0.000 1.252 85 L CA -0.672 54.179 54.840 0.017 0.000 0.891 85 L CB -0.662 41.396 42.059 -0.003 0.000 1.141 85 L HN 0.145 nan 8.230 nan 0.000 0.501 86 P HA 0.523 nan 4.420 nan 0.000 0.283 86 P C 0.185 177.523 177.300 0.064 0.000 1.271 86 P CA 0.145 63.274 63.100 0.047 0.000 0.841 86 P CB 1.687 33.411 31.700 0.040 0.000 1.122 87 G N -0.101 108.742 108.800 0.071 0.000 2.584 87 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.229 87 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.229 87 G C -0.953 174.018 174.900 0.119 0.000 1.320 87 G CA -0.398 44.768 45.100 0.109 0.000 0.891 87 G HN 0.922 nan 8.290 nan 0.000 0.573 88 H N -0.242 118.831 119.070 0.005 0.000 2.846 88 H HA 0.485 5.041 4.556 -0.000 0.000 0.278 88 H C -0.062 175.136 175.328 -0.218 0.000 1.117 88 H CA -0.563 55.362 56.048 -0.205 0.000 1.406 88 H CB 0.447 29.956 29.762 -0.422 0.000 1.445 88 H HN 0.381 nan 8.280 nan 0.000 0.469 89 V N 7.373 127.229 119.914 -0.097 0.000 2.394 89 V HA 0.131 4.251 4.120 -0.001 0.000 0.282 89 V C -0.452 175.450 176.094 -0.321 0.000 1.031 89 V CA -0.379 61.853 62.300 -0.114 0.000 0.881 89 V CB 0.727 32.540 31.823 -0.016 0.000 0.982 89 V HN 0.602 nan 8.190 nan 0.000 0.451 90 F N 5.048 124.951 119.950 -0.077 0.000 2.385 90 F HA 0.492 5.019 4.527 -0.000 0.000 0.360 90 F C 0.373 176.239 175.800 0.111 0.000 1.122 90 F CA -0.874 57.122 58.000 -0.007 0.000 1.090 90 F CB 1.017 39.972 39.000 -0.075 0.000 1.150 90 F HN 0.222 nan 8.300 nan 0.000 0.472 91 I N 4.503 125.254 120.570 0.302 0.000 2.517 91 I HA -0.098 4.071 4.170 -0.001 0.000 0.285 91 I C 0.422 176.841 176.117 0.504 0.000 1.106 91 I CA 0.541 62.034 61.300 0.322 0.000 1.402 91 I CB -0.390 37.783 38.000 0.288 0.000 1.399 91 I HN 0.733 nan 8.210 nan 0.000 0.535 92 F N 4.325 124.369 119.950 0.156 0.000 2.746 92 F HA 0.497 5.023 4.527 -0.001 0.000 0.320 92 F C 0.833 176.660 175.800 0.044 0.000 1.097 92 F CA 0.500 58.604 58.000 0.174 0.000 1.195 92 F CB 0.834 39.891 39.000 0.095 0.000 1.056 92 F HN 0.626 nan 8.300 nan 0.000 0.562 93 G N 0.486 109.024 108.800 -0.437 0.000 2.406 93 G HA2 0.303 4.262 3.960 -0.001 0.000 0.680 93 G HA3 0.303 4.262 3.960 -0.001 0.000 0.680 93 G C -0.445 174.161 174.900 -0.490 0.000 1.338 93 G CA -0.601 43.949 45.100 -0.918 0.000 0.941 93 G HN 0.521 nan 8.290 nan 0.000 0.633 94 G N -1.290 107.256 108.800 -0.424 0.000 3.175 94 G HA2 0.556 4.516 3.960 -0.001 0.000 0.153 94 G HA3 0.556 4.516 3.960 -0.001 0.000 0.153 94 G C 1.071 175.773 174.900 -0.330 0.000 1.216 94 G CA 1.030 45.907 45.100 -0.371 0.000 0.943 94 G HN 1.030 nan 8.290 nan 0.000 0.611 95 Q N -0.592 119.210 119.800 0.003 0.000 2.112 95 Q HA -0.181 4.158 4.340 -0.001 0.000 0.206 95 Q C 2.507 178.542 176.000 0.057 0.000 0.987 95 Q CA 3.109 59.001 55.803 0.147 0.000 0.858 95 Q CB -0.535 28.299 28.738 0.161 0.000 0.905 95 Q HN 0.628 nan 8.270 nan 0.000 0.420 96 T N -1.067 113.480 114.554 -0.012 0.000 2.821 96 T HA -0.109 4.241 4.350 -0.001 0.000 0.267 96 T C 1.887 176.565 174.700 -0.037 0.000 1.046 96 T CA 0.811 62.903 62.100 -0.013 0.000 1.139 96 T CB -0.201 68.655 68.868 -0.020 0.000 0.871 96 T HN 0.183 nan 8.240 nan 0.000 0.454 97 L N 0.116 121.265 121.223 -0.123 0.000 2.027 97 L HA 0.193 4.532 4.340 -0.001 0.000 0.206 97 L C 2.546 179.396 176.870 -0.035 0.000 1.074 97 L CA 1.581 56.339 54.840 -0.137 0.000 0.745 97 L CB -1.404 40.493 42.059 -0.269 0.000 0.898 97 L HN 0.337 nan 8.230 nan 0.000 0.433 98 F N 0.562 120.541 119.950 0.049 0.000 2.095 98 F HA -0.258 4.268 4.527 -0.001 0.000 0.298 98 F C 2.529 178.272 175.800 -0.096 0.000 1.104 98 F CA 0.975 58.982 58.000 0.011 0.000 1.232 98 F CB -0.184 38.838 39.000 0.037 0.000 0.987 98 F HN 0.207 nan 8.300 nan 0.000 0.475 99 E N 0.128 120.384 120.200 0.093 0.000 2.153 99 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 99 E C 1.892 178.515 176.600 0.037 0.000 0.988 99 E CA 1.343 57.753 56.400 0.018 0.000 0.811 99 E CB -0.177 29.535 29.700 0.020 0.000 0.746 99 E HN 0.557 nan 8.360 nan 0.000 0.466 100 E N -0.461 119.769 120.200 0.050 0.000 2.230 100 E HA -0.052 4.297 4.350 -0.001 0.000 0.192 100 E C 1.598 178.248 176.600 0.084 0.000 0.987 100 E CA 0.574 57.005 56.400 0.053 0.000 0.841 100 E CB 0.209 29.928 29.700 0.032 0.000 0.783 100 E HN 0.164 nan 8.360 nan 0.000 0.481 101 M N -0.042 119.625 119.600 0.110 0.000 2.461 101 M HA 0.150 4.629 4.480 -0.001 0.000 0.255 101 M C 2.006 178.412 176.300 0.177 0.000 1.137 101 M CA 0.133 55.521 55.300 0.146 0.000 1.086 101 M CB -0.067 32.627 32.600 0.157 0.000 1.356 101 M HN 0.092 nan 8.290 nan 0.000 0.487 102 I N 0.843 121.501 120.570 0.148 0.000 2.454 102 I HA -0.258 3.911 4.170 -0.001 0.000 0.254 102 I C 0.873 177.136 176.117 0.243 0.000 1.156 102 I CA 1.543 62.936 61.300 0.155 0.000 1.433 102 I CB 0.074 38.081 38.000 0.013 0.000 1.082 102 I HN 0.091 nan 8.210 nan 0.000 0.432 103 D N 0.744 121.254 120.400 0.182 0.000 2.340 103 D HA -0.011 4.628 4.640 -0.001 0.000 0.220 103 D C 1.466 177.857 176.300 0.152 0.000 1.039 103 D CA 0.485 54.583 54.000 0.163 0.000 0.866 103 D CB 0.222 41.083 40.800 0.103 0.000 0.913 103 D HN 0.467 nan 8.370 nan 0.000 0.523 104 K N -0.194 120.321 120.400 0.193 0.000 2.474 104 K HA 0.128 4.447 4.320 -0.001 0.000 0.204 104 K C 0.918 177.651 176.600 0.221 0.000 1.220 104 K CA 0.105 56.510 56.287 0.197 0.000 0.966 104 K CB 1.079 33.736 32.500 0.262 0.000 1.049 104 K HN 0.035 nan 8.250 nan 0.000 0.554 105 V N 0.872 120.938 119.914 0.253 0.000 2.834 105 V HA 0.175 4.295 4.120 -0.001 0.000 0.301 105 V C 0.774 177.030 176.094 0.270 0.000 1.066 105 V CA -0.353 62.098 62.300 0.252 0.000 1.052 105 V CB 1.000 32.973 31.823 0.250 0.000 1.021 105 V HN -0.034 nan 8.190 nan 0.000 0.480 106 D N 1.779 122.308 120.400 0.215 0.000 2.144 106 D HA 0.014 4.653 4.640 -0.001 0.000 0.200 106 D C 0.414 176.888 176.300 0.290 0.000 0.978 106 D CA 1.867 55.980 54.000 0.188 0.000 0.833 106 D CB -0.051 40.823 40.800 0.123 0.000 0.961 106 D HN 1.013 nan 8.370 nan 0.000 0.470 107 D N -1.178 119.403 120.400 0.302 0.000 2.653 107 D HA 0.265 4.905 4.640 -0.001 0.000 0.258 107 D C -1.002 175.354 176.300 0.093 0.000 1.252 107 D CA -0.600 53.549 54.000 0.249 0.000 0.777 107 D CB 0.958 41.864 40.800 0.176 0.000 1.339 107 D HN -0.165 nan 8.370 nan 0.000 0.422 108 M N 0.461 119.994 119.600 -0.112 0.000 2.393 108 M HA 0.372 4.852 4.480 -0.001 0.000 0.299 108 M C -1.511 174.700 176.300 -0.148 0.000 1.103 108 M CA -0.769 54.436 55.300 -0.158 0.000 0.910 108 M CB 2.579 34.887 32.600 -0.487 0.000 1.659 108 M HN 0.281 nan 8.290 nan 0.000 0.445 109 Y N 3.496 123.859 120.300 0.105 0.000 2.504 109 Y HA 0.546 5.095 4.550 -0.001 0.000 0.339 109 Y C -0.212 175.709 175.900 0.034 0.000 0.974 109 Y CA -0.363 57.818 58.100 0.136 0.000 1.232 109 Y CB 0.520 39.081 38.460 0.167 0.000 1.108 109 Y HN 0.496 nan 8.280 nan 0.000 0.509 110 I N 2.945 123.547 120.570 0.053 0.000 2.441 110 I HA 0.326 4.495 4.170 -0.001 0.000 0.295 110 I C -0.272 175.800 176.117 -0.076 0.000 0.994 110 I CA -0.669 60.550 61.300 -0.136 0.000 1.144 110 I CB 1.889 39.709 38.000 -0.300 0.000 1.314 110 I HN 0.431 nan 8.210 nan 0.000 0.445 111 T N 5.470 119.931 114.554 -0.154 0.000 2.781 111 T HA 0.271 4.621 4.350 -0.001 0.000 0.305 111 T C 0.011 174.428 174.700 -0.471 0.000 1.001 111 T CA -0.454 61.488 62.100 -0.262 0.000 0.950 111 T CB 0.799 69.554 68.868 -0.188 0.000 0.955 111 T HN 0.195 nan 8.240 nan 0.000 0.471 112 V N 5.748 125.379 119.914 -0.472 0.000 2.415 112 V HA 0.140 4.260 4.120 -0.001 0.000 0.267 112 V C 0.623 176.467 176.094 -0.418 0.000 1.042 112 V CA -0.600 61.395 62.300 -0.508 0.000 1.000 112 V CB -0.253 31.379 31.823 -0.319 0.000 1.015 112 V HN 0.715 nan 8.190 nan 0.000 0.478 113 I N 5.265 125.535 120.570 -0.499 0.000 2.363 113 I HA 0.172 4.342 4.170 -0.001 0.000 0.292 113 I C 1.001 177.004 176.117 -0.191 0.000 1.075 113 I CA -0.047 60.974 61.300 -0.464 0.000 1.333 113 I CB 0.594 38.028 38.000 -0.944 0.000 1.415 113 I HN 0.621 nan 8.210 nan 0.000 0.502 114 E N 6.026 126.153 120.200 -0.121 0.000 2.860 114 E HA 0.288 4.637 4.350 -0.001 0.000 0.318 114 E C 0.643 177.240 176.600 -0.004 0.000 1.481 114 E CA -0.086 56.280 56.400 -0.056 0.000 1.613 114 E CB 0.109 29.766 29.700 -0.072 0.000 1.279 114 E HN 0.798 nan 8.360 nan 0.000 0.489 115 G N 0.405 109.242 108.800 0.061 0.000 2.690 115 G HA2 0.455 4.414 3.960 -0.001 0.000 0.291 115 G HA3 0.455 4.414 3.960 -0.001 0.000 0.291 115 G C -0.961 173.985 174.900 0.078 0.000 1.403 115 G CA -0.849 44.276 45.100 0.041 0.000 0.864 115 G HN -0.011 nan 8.290 nan 0.000 0.480 116 K N 1.121 121.457 120.400 -0.108 0.000 2.414 116 K HA 0.381 4.700 4.320 -0.001 0.000 0.251 116 K C -1.171 175.352 176.600 -0.129 0.000 1.037 116 K CA -0.221 56.055 56.287 -0.017 0.000 0.980 116 K CB 1.135 33.617 32.500 -0.029 0.000 1.280 116 K HN 0.322 nan 8.250 nan 0.000 0.451 117 F N 1.133 121.124 119.950 0.068 0.000 2.403 117 F HA 0.354 4.880 4.527 -0.001 0.000 0.326 117 F C 0.983 176.751 175.800 -0.055 0.000 1.081 117 F CA -1.051 56.969 58.000 0.033 0.000 1.041 117 F CB 0.932 40.014 39.000 0.136 0.000 1.234 117 F HN 0.331 nan 8.300 nan 0.000 0.503 118 R N 1.119 121.613 120.500 -0.009 0.000 2.347 118 R HA 0.569 4.908 4.340 -0.001 0.000 0.304 118 R C -0.376 175.734 176.300 -0.317 0.000 1.072 118 R CA 0.046 56.027 56.100 -0.199 0.000 0.980 118 R CB 0.270 30.346 30.300 -0.373 0.000 0.986 118 R HN 0.792 nan 8.270 nan 0.000 0.448 119 G N 1.685 110.413 108.800 -0.119 0.000 2.658 119 G HA2 0.328 4.287 3.960 -0.001 0.000 0.292 119 G HA3 0.328 4.287 3.960 -0.001 0.000 0.292 119 G C -0.963 174.089 174.900 0.252 0.000 1.320 119 G CA -0.477 44.617 45.100 -0.010 0.000 0.933 119 G HN 0.761 nan 8.290 nan 0.000 0.476 120 D N -2.175 118.418 120.400 0.322 0.000 2.525 120 D HA 0.154 4.794 4.640 -0.001 0.000 0.231 120 D C 0.618 177.093 176.300 0.293 0.000 1.216 120 D CA 0.318 54.522 54.000 0.340 0.000 0.813 120 D CB 0.390 41.361 40.800 0.285 0.000 1.108 120 D HN 0.531 nan 8.370 nan 0.000 0.524 121 T N -2.281 112.379 114.554 0.176 0.000 2.900 121 T HA 0.726 5.075 4.350 -0.001 0.000 0.295 121 T C -0.871 173.873 174.700 0.073 0.000 1.044 121 T CA -0.755 61.477 62.100 0.219 0.000 0.995 121 T CB 1.688 70.631 68.868 0.126 0.000 1.072 121 T HN -0.038 nan 8.240 nan 0.000 0.473 122 F N 0.478 120.523 119.950 0.159 0.000 2.588 122 F HA 0.622 5.148 4.527 -0.001 0.000 0.310 122 F C -0.477 175.463 175.800 0.233 0.000 1.082 122 F CA -1.389 56.718 58.000 0.178 0.000 0.929 122 F CB 1.897 40.967 39.000 0.116 0.000 1.254 122 F HN 0.655 nan 8.300 nan 0.000 0.455 123 F N 5.591 125.669 119.950 0.213 0.000 2.443 123 F HA 0.387 4.913 4.527 -0.002 0.000 0.353 123 F C -1.957 173.924 175.800 0.136 0.000 1.101 123 F CA -2.337 55.732 58.000 0.115 0.000 1.226 123 F CB 0.559 39.511 39.000 -0.079 0.000 1.140 123 F HN 0.128 nan 8.300 nan 0.000 0.557 124 P HA 0.163 nan 4.420 nan 0.000 0.272 124 P C -2.761 174.529 177.300 -0.017 0.000 1.223 124 P CA -1.313 61.683 63.100 -0.173 0.000 0.784 124 P CB -0.008 31.540 31.700 -0.253 0.000 0.923 125 P HA 0.121 nan 4.420 nan 0.000 0.269 125 P C -0.976 176.406 177.300 0.137 0.000 1.209 125 P CA 0.571 63.689 63.100 0.030 0.000 0.776 125 P CB -0.029 31.662 31.700 -0.014 0.000 0.876 126 Y N -2.225 118.079 120.300 0.008 0.000 2.656 126 Y HA 0.747 5.296 4.550 -0.001 0.000 0.334 126 Y C -1.188 174.721 175.900 0.016 0.000 1.179 126 Y CA -1.047 57.086 58.100 0.056 0.000 1.050 126 Y CB 0.603 39.092 38.460 0.048 0.000 1.308 126 Y HN 0.163 nan 8.280 nan 0.000 0.456 127 T N 1.904 116.582 114.554 0.207 0.000 2.863 127 T HA 0.346 4.695 4.350 -0.001 0.000 0.285 127 T C -0.155 174.657 174.700 0.187 0.000 1.009 127 T CA -0.505 61.644 62.100 0.081 0.000 0.989 127 T CB 1.049 69.980 68.868 0.104 0.000 1.004 127 T HN 0.623 nan 8.240 nan 0.000 0.455 128 F N 0.585 120.685 119.950 0.251 0.000 2.604 128 F HA 0.065 4.591 4.527 -0.002 0.000 0.298 128 F C 2.397 178.295 175.800 0.164 0.000 1.131 128 F CA 0.314 58.469 58.000 0.259 0.000 1.457 128 F CB -0.040 39.062 39.000 0.170 0.000 1.095 128 F HN 0.540 nan 8.300 nan 0.000 0.574 129 E N 0.265 120.610 120.200 0.242 0.000 2.401 129 E HA -0.161 4.188 4.350 -0.001 0.000 0.199 129 E C 0.792 177.420 176.600 0.048 0.000 1.023 129 E CA 0.890 57.364 56.400 0.124 0.000 0.859 129 E CB -0.075 29.674 29.700 0.081 0.000 0.780 129 E HN 0.429 nan 8.360 nan 0.000 0.523 130 D N -2.016 118.404 120.400 0.033 0.000 2.454 130 D HA 0.064 4.704 4.640 -0.001 0.000 0.214 130 D C -0.532 175.490 176.300 -0.463 0.000 1.088 130 D CA 0.235 54.088 54.000 -0.246 0.000 0.855 130 D CB 0.355 40.965 40.800 -0.316 0.000 1.025 130 D HN 0.030 nan 8.370 nan 0.000 0.502 131 W N 1.480 122.832 121.300 0.086 0.000 2.900 131 W HA 0.314 4.974 4.660 0.000 0.000 0.336 131 W C -0.344 176.275 176.519 0.167 0.000 1.064 131 W CA -1.017 56.377 57.345 0.080 0.000 1.237 131 W CB 1.383 30.859 29.460 0.027 0.000 1.391 131 W HN -0.300 nan 8.180 nan 0.000 0.468 132 E N 1.686 122.075 120.200 0.314 0.000 2.204 132 E HA 0.576 4.925 4.350 -0.001 0.000 0.276 132 E C -1.299 175.410 176.600 0.182 0.000 0.974 132 E CA -0.697 55.830 56.400 0.212 0.000 0.815 132 E CB 1.673 31.432 29.700 0.097 0.000 1.119 132 E HN 0.239 nan 8.360 nan 0.000 0.393 133 V N 4.677 124.679 119.914 0.145 0.000 2.322 133 V HA 0.200 4.320 4.120 -0.001 0.000 0.258 133 V C 1.032 177.149 176.094 0.039 0.000 1.074 133 V CA 0.412 62.775 62.300 0.105 0.000 0.909 133 V CB 0.037 31.904 31.823 0.073 0.000 1.090 133 V HN 0.912 nan 8.190 nan 0.000 0.486 134 A N 4.367 127.174 122.820 -0.021 0.000 1.969 134 A HA 0.139 4.458 4.320 -0.001 0.000 0.218 134 A C 1.038 178.659 177.584 0.061 0.000 1.169 134 A CA 1.225 53.244 52.037 -0.029 0.000 0.635 134 A CB 0.005 18.885 19.000 -0.200 0.000 0.810 134 A HN 0.925 nan 8.150 nan 0.000 0.445 135 S N -2.532 113.224 115.700 0.094 0.000 2.543 135 S HA 0.546 5.015 4.470 -0.001 0.000 0.274 135 S C -0.785 173.883 174.600 0.114 0.000 1.149 135 S CA -0.127 58.142 58.200 0.116 0.000 0.866 135 S CB 1.247 64.546 63.200 0.165 0.000 1.111 135 S HN 0.555 nan 8.310 nan 0.000 0.457 136 S N 1.042 116.790 115.700 0.080 0.000 2.733 136 S HA 0.681 5.151 4.470 -0.001 0.000 0.294 136 S C -1.442 173.188 174.600 0.050 0.000 1.149 136 S CA -0.465 57.770 58.200 0.058 0.000 1.034 136 S CB 0.684 63.890 63.200 0.009 0.000 1.015 136 S HN 0.873 nan 8.310 nan 0.000 0.486 137 V N 5.175 125.134 119.914 0.076 0.000 2.443 137 V HA 0.421 4.540 4.120 -0.001 0.000 0.293 137 V C -0.103 175.993 176.094 0.002 0.000 1.021 137 V CA -0.878 61.473 62.300 0.084 0.000 0.848 137 V CB 1.682 33.617 31.823 0.187 0.000 0.998 137 V HN 0.869 nan 8.190 nan 0.000 0.424 138 E N 2.827 122.980 120.200 -0.079 0.000 2.415 138 E HA 0.298 4.647 4.350 -0.001 0.000 0.263 138 E C 0.727 177.183 176.600 -0.240 0.000 0.995 138 E CA 0.092 56.363 56.400 -0.215 0.000 0.915 138 E CB 1.070 30.669 29.700 -0.169 0.000 0.951 138 E HN 0.868 nan 8.360 nan 0.000 0.449 139 G N 3.287 111.715 108.800 -0.619 0.000 2.527 139 G HA2 0.054 4.014 3.960 -0.001 0.000 0.248 139 G HA3 0.054 4.014 3.960 -0.001 0.000 0.248 139 G C -0.240 174.415 174.900 -0.408 0.000 1.231 139 G CA -0.642 44.079 45.100 -0.633 0.000 0.838 139 G HN 0.313 nan 8.290 nan 0.000 0.570 140 K N 1.824 122.167 120.400 -0.094 0.000 2.172 140 K HA 0.281 4.601 4.320 -0.001 0.000 0.276 140 K C 0.111 176.728 176.600 0.028 0.000 1.013 140 K CA -0.396 55.872 56.287 -0.032 0.000 0.913 140 K CB 1.895 34.408 32.500 0.023 0.000 1.055 140 K HN 0.271 nan 8.250 nan 0.000 0.461 141 L N 2.623 123.849 121.223 0.006 0.000 2.395 141 L HA 0.232 4.572 4.340 -0.001 0.000 0.269 141 L C 0.283 177.175 176.870 0.036 0.000 1.133 141 L CA -0.037 54.826 54.840 0.039 0.000 0.812 141 L CB 0.551 42.618 42.059 0.013 0.000 1.125 141 L HN 0.825 nan 8.230 nan 0.000 0.452 142 D N -0.834 119.590 120.400 0.041 0.000 2.851 142 D HA 0.084 4.724 4.640 -0.001 0.000 0.339 142 D C 0.330 176.651 176.300 0.035 0.000 1.347 142 D CA -0.646 53.374 54.000 0.034 0.000 0.888 142 D CB 0.611 41.432 40.800 0.035 0.000 1.431 142 D HN 0.238 nan 8.370 nan 0.000 0.509 143 E N -0.325 119.897 120.200 0.035 0.000 2.086 143 E HA -0.168 4.181 4.350 -0.001 0.000 0.200 143 E C 1.070 177.702 176.600 0.053 0.000 1.012 143 E CA 1.961 58.386 56.400 0.041 0.000 0.812 143 E CB -0.019 29.705 29.700 0.040 0.000 0.743 143 E HN 0.452 nan 8.360 nan 0.000 0.453 144 K N -0.585 119.844 120.400 0.050 0.000 2.353 144 K HA 0.214 4.533 4.320 -0.001 0.000 0.195 144 K C -0.304 176.286 176.600 -0.017 0.000 1.031 144 K CA 0.005 56.327 56.287 0.059 0.000 1.079 144 K CB 0.598 33.140 32.500 0.070 0.000 0.857 144 K HN -0.013 nan 8.250 nan 0.000 0.535 145 N N 1.132 119.828 118.700 -0.006 0.000 2.623 145 N HA 0.062 4.801 4.740 -0.001 0.000 0.256 145 N C -0.432 175.094 175.510 0.027 0.000 1.045 145 N CA -0.005 53.027 53.050 -0.030 0.000 0.863 145 N CB 1.873 40.357 38.487 -0.005 0.000 1.182 145 N HN 0.050 nan 8.380 nan 0.000 0.523 146 T N -2.018 112.551 114.554 0.025 0.000 3.040 146 T HA 0.322 4.671 4.350 -0.001 0.000 0.266 146 T C 0.459 175.190 174.700 0.051 0.000 1.005 146 T CA -0.017 62.110 62.100 0.046 0.000 0.906 146 T CB -0.082 68.819 68.868 0.055 0.000 1.082 146 T HN 0.230 nan 8.240 nan 0.000 0.531 147 I N 2.221 122.823 120.570 0.053 0.000 2.377 147 I HA 0.467 4.636 4.170 -0.001 0.000 0.293 147 I C -2.715 173.473 176.117 0.118 0.000 0.987 147 I CA -3.006 58.332 61.300 0.063 0.000 1.185 147 I CB 1.345 39.391 38.000 0.077 0.000 1.341 147 I HN -0.186 nan 8.210 nan 0.000 0.455 148 P HA 0.090 nan 4.420 nan 0.000 0.265 148 P C -1.108 176.180 177.300 -0.021 0.000 1.193 148 P CA 0.484 63.575 63.100 -0.014 0.000 0.765 148 P CB 0.293 31.953 31.700 -0.067 0.000 0.823 149 H N -0.612 118.279 119.070 -0.300 0.000 3.046 149 H HA 0.560 5.115 4.556 -0.001 0.000 0.361 149 H C -1.415 173.588 175.328 -0.542 0.000 1.235 149 H CA -0.892 54.889 56.048 -0.445 0.000 1.146 149 H CB 0.697 30.128 29.762 -0.550 0.000 1.859 149 H HN 0.132 nan 8.280 nan 0.000 0.548 150 T N 2.655 116.892 114.554 -0.528 0.000 2.881 150 T HA 0.336 4.685 4.350 -0.001 0.000 0.291 150 T C -0.554 173.841 174.700 -0.508 0.000 0.990 150 T CA -0.580 61.214 62.100 -0.510 0.000 0.976 150 T CB 0.403 69.111 68.868 -0.266 0.000 0.970 150 T HN 0.299 nan 8.240 nan 0.000 0.438 151 F N 3.289 123.144 119.950 -0.158 0.000 2.466 151 F HA 0.379 4.906 4.527 -0.001 0.000 0.363 151 F C 0.432 176.214 175.800 -0.030 0.000 1.109 151 F CA -0.973 56.938 58.000 -0.148 0.000 1.161 151 F CB -0.033 38.844 39.000 -0.204 0.000 1.117 151 F HN 0.225 nan 8.300 nan 0.000 0.539 152 L N 4.029 125.338 121.223 0.142 0.000 2.309 152 L HA 0.410 4.749 4.340 -0.001 0.000 0.282 152 L C -0.176 176.807 176.870 0.188 0.000 1.036 152 L CA -0.630 54.291 54.840 0.136 0.000 0.806 152 L CB 1.634 43.745 42.059 0.087 0.000 1.220 152 L HN 0.623 nan 8.230 nan 0.000 0.429 153 H N 4.579 123.663 119.070 0.023 0.000 2.587 153 H HA 0.534 5.090 4.556 -0.001 0.000 0.325 153 H C -1.442 173.837 175.328 -0.082 0.000 1.012 153 H CA -0.784 55.174 56.048 -0.149 0.000 1.213 153 H CB 1.243 30.920 29.762 -0.142 0.000 1.431 153 H HN 0.447 nan 8.280 nan 0.000 0.492 154 L N 6.672 127.787 121.223 -0.179 0.000 2.334 154 L HA 0.489 4.828 4.340 -0.001 0.000 0.276 154 L C -0.446 176.409 176.870 -0.025 0.000 1.014 154 L CA -0.902 53.894 54.840 -0.073 0.000 0.815 154 L CB 2.331 44.357 42.059 -0.055 0.000 1.268 154 L HN 0.557 nan 8.230 nan 0.000 0.428 155 I N 2.157 122.816 120.570 0.148 0.000 2.498 155 I HA 0.376 4.546 4.170 -0.001 0.000 0.290 155 I C 0.062 176.315 176.117 0.226 0.000 1.032 155 I CA -0.738 60.667 61.300 0.176 0.000 1.073 155 I CB 2.104 40.085 38.000 -0.033 0.000 1.251 155 I HN 0.628 nan 8.210 nan 0.000 0.426 156 R N 5.619 126.162 120.500 0.072 0.000 2.502 156 R HA 0.039 4.378 4.340 -0.001 0.000 0.292 156 R C -0.278 175.855 176.300 -0.279 0.000 0.998 156 R CA 0.118 55.898 56.100 -0.533 0.000 1.056 156 R CB 0.470 30.468 30.300 -0.503 0.000 0.939 156 R HN 0.502 nan 8.270 nan 0.000 0.411 157 K N 4.650 124.857 120.400 -0.322 0.000 2.379 157 K HA 0.131 4.450 4.320 -0.001 0.000 0.284 157 K C -0.385 176.115 176.600 -0.167 0.000 1.044 157 K CA 0.427 56.611 56.287 -0.173 0.000 0.974 157 K CB 0.816 33.236 32.500 -0.133 0.000 0.962 157 K HN 0.592 nan 8.250 nan 0.000 0.474 158 K N 0.000 120.337 120.400 -0.105 0.000 2.780 158 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 158 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 158 K CB 0.000 32.452 32.500 -0.081 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543