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 3dp1_1_E DATA FIRST_RESID 9 DATA SEQUENCE QSQFFIEHIL QILPHRYPML LVDRITELQA NQKIVAYKNI TFNEDVFNGH DATA SEQUENCE FPNKPIFPGV LIVEGMAQSG GFLAFTSLWG FDPEIAKTKI VYFMTIDKVK DATA SEQUENCE FRIPVTPGDR LEYHLEVLKH KGMIWQVGGT AQVDGKVVAE AELKAMIAER DATA SEQUENCE E 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 176.041 176.000 0.068 0.000 1.003 9 Q CA 0.000 55.768 55.803 -0.059 0.000 1.022 9 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 10 S N -1.263 114.358 115.700 -0.132 0.000 2.631 10 S HA 0.364 4.834 4.470 -0.000 0.000 0.246 10 S C 0.410 174.990 174.600 -0.033 0.000 1.068 10 S CA -0.398 57.816 58.200 0.024 0.000 0.995 10 S CB 0.745 63.941 63.200 -0.007 0.000 0.944 10 S HN 0.140 nan 8.310 nan 0.000 0.529 11 Q N 0.255 119.856 119.800 -0.331 0.000 2.304 11 Q HA 0.622 4.962 4.340 -0.000 0.000 0.270 11 Q C -2.208 173.408 176.000 -0.640 0.000 1.035 11 Q CA -0.389 55.223 55.803 -0.318 0.000 0.781 11 Q CB 1.688 30.282 28.738 -0.240 0.000 1.261 11 Q HN 0.387 nan 8.270 nan 0.000 0.444 12 F N 2.366 122.144 119.950 -0.287 0.000 2.576 12 F HA 0.550 5.077 4.527 0.000 0.000 0.313 12 F C -0.365 175.312 175.800 -0.205 0.000 1.078 12 F CA -0.614 57.312 58.000 -0.123 0.000 0.921 12 F CB 1.286 40.242 39.000 -0.074 0.000 1.232 12 F HN 0.369 nan 8.300 nan 0.000 0.459 13 F N 1.459 121.739 119.950 0.550 0.000 2.461 13 F HA 0.386 4.912 4.527 -0.001 0.000 0.332 13 F C 1.443 177.257 175.800 0.024 0.000 1.073 13 F CA -0.712 57.371 58.000 0.137 0.000 1.017 13 F CB 0.385 39.400 39.000 0.024 0.000 1.301 13 F HN 0.386 nan 8.300 nan 0.000 0.492 14 I N 1.167 121.820 120.570 0.139 0.000 2.300 14 I HA -0.279 3.891 4.170 -0.000 0.000 0.252 14 I C 1.799 177.938 176.117 0.037 0.000 1.119 14 I CA 1.774 63.102 61.300 0.047 0.000 1.384 14 I CB -0.566 37.452 38.000 0.029 0.000 1.062 14 I HN 0.613 nan 8.210 nan 0.000 0.426 15 E N -0.691 119.488 120.200 -0.035 0.000 2.072 15 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 15 E C 2.064 178.690 176.600 0.044 0.000 0.985 15 E CA 1.854 58.211 56.400 -0.073 0.000 0.801 15 E CB -0.569 29.009 29.700 -0.203 0.000 0.750 15 E HN 0.689 nan 8.360 nan 0.000 0.452 16 H N -0.060 119.200 119.070 0.317 0.000 2.389 16 H HA 0.048 4.604 4.556 -0.000 0.000 0.299 16 H C 1.920 177.534 175.328 0.477 0.000 1.081 16 H CA 1.072 57.437 56.048 0.528 0.000 1.345 16 H CB -0.079 30.043 29.762 0.601 0.000 1.393 16 H HN 0.070 nan 8.280 nan 0.000 0.520 17 I N 0.621 121.404 120.570 0.355 0.000 2.286 17 I HA -0.238 3.931 4.170 -0.000 0.000 0.248 17 I C 1.780 177.993 176.117 0.160 0.000 1.115 17 I CA 1.086 62.514 61.300 0.214 0.000 1.392 17 I CB -0.199 37.800 38.000 -0.002 0.000 1.065 17 I HN 0.244 nan 8.210 nan 0.000 0.418 18 L N 0.086 121.378 121.223 0.114 0.000 2.275 18 L HA -0.189 4.151 4.340 -0.000 0.000 0.215 18 L C 2.186 179.067 176.870 0.020 0.000 1.119 18 L CA 1.139 56.013 54.840 0.056 0.000 0.790 18 L CB -0.393 41.691 42.059 0.042 0.000 0.919 18 L HN 0.356 nan 8.230 nan 0.000 0.443 19 Q N -0.968 118.863 119.800 0.052 0.000 2.392 19 Q HA 0.053 4.392 4.340 -0.000 0.000 0.203 19 Q C 1.439 177.269 176.000 -0.284 0.000 0.917 19 Q CA 0.335 56.095 55.803 -0.072 0.000 0.939 19 Q CB 0.705 29.448 28.738 0.008 0.000 1.063 19 Q HN 0.445 nan 8.270 nan 0.000 0.516 20 I N -0.387 120.043 120.570 -0.234 0.000 3.345 20 I HA 0.081 4.251 4.170 -0.000 0.000 0.258 20 I C 0.853 176.712 176.117 -0.431 0.000 1.134 20 I CA 0.389 61.373 61.300 -0.526 0.000 1.457 20 I CB -0.374 37.351 38.000 -0.457 0.000 1.425 20 I HN 0.080 nan 8.210 nan 0.000 0.461 21 L N 3.680 124.824 121.223 -0.130 0.000 2.397 21 L HA 0.145 4.485 4.340 -0.000 0.000 0.271 21 L C -1.129 175.724 176.870 -0.029 0.000 1.148 21 L CA -0.977 53.846 54.840 -0.028 0.000 0.825 21 L CB 0.510 42.621 42.059 0.087 0.000 1.117 21 L HN 0.019 nan 8.230 nan 0.000 0.456 22 P HA -0.038 nan 4.420 nan 0.000 0.235 22 P C 0.084 177.323 177.300 -0.102 0.000 1.177 22 P CA 0.390 63.417 63.100 -0.122 0.000 0.785 22 P CB 0.141 31.715 31.700 -0.210 0.000 0.885 23 H N 0.716 119.736 119.070 -0.082 0.000 2.972 23 H HA 0.233 4.789 4.556 -0.000 0.000 0.343 23 H C 1.094 176.403 175.328 -0.031 0.000 1.054 23 H CA 0.833 56.847 56.048 -0.057 0.000 1.412 23 H CB 0.288 30.020 29.762 -0.050 0.000 1.385 23 H HN -0.061 nan 8.280 nan 0.000 0.600 24 R N 0.915 121.465 120.500 0.084 0.000 2.885 24 R HA 0.198 4.538 4.340 -0.000 0.000 0.260 24 R C -0.991 175.369 176.300 0.100 0.000 1.107 24 R CA -1.279 54.871 56.100 0.083 0.000 0.978 24 R CB 0.782 31.113 30.300 0.052 0.000 1.227 24 R HN 0.635 nan 8.270 nan 0.000 0.473 25 Y N 3.756 124.063 120.300 0.012 0.000 2.610 25 Y HA 0.098 4.648 4.550 -0.001 0.000 0.332 25 Y C -1.110 174.790 175.900 -0.001 0.000 1.201 25 Y CA -0.623 57.482 58.100 0.008 0.000 1.465 25 Y CB 0.613 39.075 38.460 0.003 0.000 1.283 25 Y HN 0.294 nan 8.280 nan 0.000 0.563 26 P HA 0.150 nan 4.420 nan 0.000 0.241 26 P C -0.501 176.580 177.300 -0.365 0.000 1.783 26 P CA 0.197 62.725 63.100 -0.954 0.000 1.052 26 P CB 0.282 31.346 31.700 -1.060 0.000 1.594 27 M N -0.022 119.488 119.600 -0.151 0.000 2.504 27 M HA 0.201 4.681 4.480 -0.000 0.000 0.370 27 M C -0.177 176.157 176.300 0.057 0.000 1.110 27 M CA -0.568 54.714 55.300 -0.029 0.000 0.938 27 M CB 0.605 33.216 32.600 0.018 0.000 1.460 27 M HN -0.000 nan 8.290 nan 0.000 0.535 28 L N 2.053 123.301 121.223 0.041 0.000 2.270 28 L HA 0.384 4.723 4.340 -0.000 0.000 0.286 28 L C -0.039 176.843 176.870 0.019 0.000 1.059 28 L CA 0.332 55.197 54.840 0.042 0.000 0.839 28 L CB 0.166 42.268 42.059 0.072 0.000 1.221 28 L HN 0.245 nan 8.230 nan 0.000 0.431 29 L N 5.792 127.009 121.223 -0.009 0.000 2.928 29 L HA 0.368 4.708 4.340 -0.000 0.000 0.246 29 L C -0.533 176.399 176.870 0.103 0.000 1.239 29 L CA -0.234 54.648 54.840 0.069 0.000 1.035 29 L CB 0.181 42.318 42.059 0.129 0.000 1.360 29 L HN 0.304 nan 8.230 nan 0.000 0.529 30 V N -0.736 119.189 119.914 0.019 0.000 2.525 30 V HA 0.250 4.370 4.120 -0.000 0.000 0.299 30 V C -0.032 176.008 176.094 -0.091 0.000 1.034 30 V CA -0.462 61.843 62.300 0.010 0.000 0.863 30 V CB 2.204 33.977 31.823 -0.083 0.000 0.999 30 V HN 0.110 nan 8.190 nan 0.000 0.423 31 D N 2.817 123.108 120.400 -0.180 0.000 2.277 31 D HA 0.154 4.793 4.640 -0.000 0.000 0.209 31 D C 0.845 176.929 176.300 -0.361 0.000 0.970 31 D CA 0.637 54.494 54.000 -0.239 0.000 0.874 31 D CB 0.940 41.600 40.800 -0.234 0.000 0.982 31 D HN 0.439 nan 8.370 nan 0.000 0.504 32 R N -0.166 119.971 120.500 -0.604 0.000 2.680 32 R HA 0.493 4.833 4.340 -0.000 0.000 0.269 32 R C -1.717 174.288 176.300 -0.492 0.000 1.026 32 R CA -0.525 55.221 56.100 -0.590 0.000 0.889 32 R CB 1.718 31.575 30.300 -0.739 0.000 1.241 32 R HN -0.187 nan 8.270 nan 0.000 0.463 33 I N 2.717 123.067 120.570 -0.368 0.000 2.389 33 I HA 0.223 4.393 4.170 -0.000 0.000 0.288 33 I C 1.163 177.184 176.117 -0.159 0.000 0.999 33 I CA -0.438 60.721 61.300 -0.235 0.000 1.129 33 I CB 2.206 40.049 38.000 -0.261 0.000 1.288 33 I HN 0.854 nan 8.210 nan 0.000 0.444 34 T N 0.914 115.422 114.554 -0.076 0.000 3.033 34 T HA 0.248 4.598 4.350 -0.000 0.000 0.248 34 T C 0.573 175.255 174.700 -0.030 0.000 1.040 34 T CA 0.231 62.299 62.100 -0.054 0.000 1.133 34 T CB 0.168 69.035 68.868 -0.002 0.000 0.895 34 T HN 0.503 nan 8.240 nan 0.000 0.465 35 E N 0.254 120.450 120.200 -0.008 0.000 2.272 35 E HA 0.669 5.019 4.350 -0.000 0.000 0.269 35 E C -2.063 174.578 176.600 0.068 0.000 0.877 35 E CA -0.841 55.573 56.400 0.023 0.000 0.755 35 E CB 2.622 32.328 29.700 0.010 0.000 1.192 35 E HN 0.136 nan 8.360 nan 0.000 0.422 36 L N 2.332 123.621 121.223 0.111 0.000 2.476 36 L HA 0.327 4.667 4.340 -0.000 0.000 0.269 36 L C -1.705 175.240 176.870 0.126 0.000 0.965 36 L CA -0.060 54.874 54.840 0.155 0.000 0.845 36 L CB 1.831 44.071 42.059 0.301 0.000 1.259 36 L HN 0.497 nan 8.230 nan 0.000 0.403 37 Q N 3.830 123.690 119.800 0.100 0.000 2.309 37 Q HA 0.739 5.078 4.340 -0.000 0.000 0.270 37 Q C -0.321 175.726 176.000 0.078 0.000 1.023 37 Q CA -0.707 55.147 55.803 0.085 0.000 0.758 37 Q CB 2.081 30.864 28.738 0.074 0.000 1.247 37 Q HN 0.846 nan 8.270 nan 0.000 0.455 38 A N 3.109 125.970 122.820 0.068 0.000 2.573 38 A HA -0.027 4.293 4.320 -0.000 0.000 0.250 38 A C 0.232 177.859 177.584 0.072 0.000 1.049 38 A CA 0.817 52.882 52.037 0.046 0.000 0.767 38 A CB -0.482 18.539 19.000 0.034 0.000 0.965 38 A HN 1.095 nan 8.150 nan 0.000 0.514 39 N N 0.386 119.147 118.700 0.101 0.000 2.909 39 N HA -0.245 4.495 4.740 -0.000 0.000 0.242 39 N C 0.735 176.358 175.510 0.188 0.000 0.975 39 N CA 1.966 55.123 53.050 0.178 0.000 0.921 39 N CB -0.931 37.628 38.487 0.121 0.000 1.112 39 N HN 0.860 nan 8.380 nan 0.000 0.581 40 Q N -0.648 119.241 119.800 0.149 0.000 2.380 40 Q HA 0.272 4.611 4.340 -0.000 0.000 0.181 40 Q C -0.115 175.958 176.000 0.122 0.000 0.657 40 Q CA 0.248 56.126 55.803 0.125 0.000 0.819 40 Q CB 0.712 29.506 28.738 0.094 0.000 1.184 40 Q HN 0.372 nan 8.270 nan 0.000 0.535 41 K N -0.189 120.273 120.400 0.104 0.000 2.579 41 K HA 0.665 4.984 4.320 -0.000 0.000 0.284 41 K C -1.722 174.929 176.600 0.084 0.000 0.990 41 K CA -0.748 55.598 56.287 0.098 0.000 0.880 41 K CB 2.138 34.695 32.500 0.095 0.000 1.488 41 K HN 0.172 nan 8.250 nan 0.000 0.425 42 I N 1.162 121.777 120.570 0.074 0.000 2.752 42 I HA 0.450 4.620 4.170 -0.000 0.000 0.295 42 I C -1.849 174.276 176.117 0.014 0.000 1.219 42 I CA -1.037 60.296 61.300 0.055 0.000 1.030 42 I CB 2.390 40.427 38.000 0.062 0.000 1.259 42 I HN 0.502 nan 8.210 nan 0.000 0.423 43 V N 6.864 126.758 119.914 -0.034 0.000 2.483 43 V HA 0.912 5.032 4.120 -0.000 0.000 0.297 43 V C -0.120 175.929 176.094 -0.075 0.000 1.027 43 V CA -0.151 62.060 62.300 -0.148 0.000 0.855 43 V CB 1.096 32.776 31.823 -0.238 0.000 0.995 43 V HN 0.877 nan 8.190 nan 0.000 0.424 44 A N 4.752 127.562 122.820 -0.016 0.000 2.552 44 A HA 1.075 5.395 4.320 -0.000 0.000 0.288 44 A C -1.556 176.095 177.584 0.111 0.000 1.193 44 A CA -0.623 51.428 52.037 0.024 0.000 0.713 44 A CB 2.252 21.249 19.000 -0.005 0.000 1.305 44 A HN 1.448 nan 8.150 nan 0.000 0.424 45 Y N -1.323 118.929 120.300 -0.081 0.000 2.656 45 Y HA 0.785 5.335 4.550 -0.000 0.000 0.334 45 Y C -1.023 174.778 175.900 -0.165 0.000 1.179 45 Y CA -0.972 56.978 58.100 -0.249 0.000 1.050 45 Y CB 1.449 39.777 38.460 -0.221 0.000 1.308 45 Y HN 0.736 nan 8.280 nan 0.000 0.456 46 K N 2.603 122.937 120.400 -0.111 0.000 2.471 46 K HA 0.421 4.741 4.320 -0.000 0.000 0.252 46 K C -1.511 175.086 176.600 -0.005 0.000 0.938 46 K CA -0.761 55.486 56.287 -0.067 0.000 0.796 46 K CB 1.187 33.675 32.500 -0.019 0.000 1.161 46 K HN 0.865 nan 8.250 nan 0.000 0.425 47 N N 3.469 122.205 118.700 0.059 0.000 2.530 47 N HA 0.196 4.936 4.740 -0.000 0.000 0.273 47 N C -0.483 174.995 175.510 -0.053 0.000 1.173 47 N CA -0.054 53.024 53.050 0.047 0.000 0.967 47 N CB 0.569 39.114 38.487 0.096 0.000 1.109 47 N HN 0.453 nan 8.380 nan 0.000 0.453 48 I N 1.015 121.542 120.570 -0.071 0.000 2.362 48 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 48 I C 0.783 176.942 176.117 0.070 0.000 0.994 48 I CA -0.325 60.934 61.300 -0.068 0.000 1.158 48 I CB 0.793 38.709 38.000 -0.141 0.000 1.315 48 I HN 0.305 nan 8.210 nan 0.000 0.451 49 T N 4.176 118.834 114.554 0.174 0.000 2.916 49 T HA 0.380 4.729 4.350 -0.000 0.000 0.292 49 T C 0.586 175.431 174.700 0.242 0.000 1.064 49 T CA -0.384 61.817 62.100 0.169 0.000 1.011 49 T CB 1.146 70.100 68.868 0.143 0.000 1.152 49 T HN 0.344 nan 8.240 nan 0.000 0.510 50 F N 2.864 122.806 119.950 -0.013 0.000 2.234 50 F HA 0.176 4.705 4.527 0.002 0.000 0.299 50 F C 1.828 177.731 175.800 0.172 0.000 1.087 50 F CA 1.289 59.238 58.000 -0.084 0.000 1.340 50 F CB -0.173 38.759 39.000 -0.113 0.000 1.031 50 F HN 0.687 nan 8.300 nan 0.000 0.500 51 N N 1.195 119.992 118.700 0.163 0.000 2.626 51 N HA -0.078 4.662 4.740 -0.000 0.000 0.226 51 N C -0.820 174.751 175.510 0.103 0.000 1.376 51 N CA 0.086 53.195 53.050 0.099 0.000 0.894 51 N CB -0.336 38.230 38.487 0.131 0.000 1.218 51 N HN 0.475 nan 8.380 nan 0.000 0.492 52 E N -0.234 120.051 120.200 0.141 0.000 2.187 52 E HA 0.016 4.366 4.350 -0.000 0.000 0.268 52 E C -0.190 176.410 176.600 0.000 0.000 0.896 52 E CA -0.597 55.872 56.400 0.115 0.000 0.766 52 E CB 1.734 31.511 29.700 0.130 0.000 1.142 52 E HN 0.102 nan 8.360 nan 0.000 0.408 53 D N 2.042 122.434 120.400 -0.014 0.000 2.190 53 D HA -0.178 4.461 4.640 -0.000 0.000 0.200 53 D C 1.771 177.991 176.300 -0.133 0.000 0.992 53 D CA 1.586 55.556 54.000 -0.050 0.000 0.854 53 D CB 0.231 41.029 40.800 -0.004 0.000 0.936 53 D HN 0.357 nan 8.370 nan 0.000 0.462 54 V N -1.665 118.096 119.914 -0.256 0.000 2.469 54 V HA -0.222 3.898 4.120 -0.000 0.000 0.251 54 V C 2.184 178.089 176.094 -0.316 0.000 1.064 54 V CA 1.447 63.532 62.300 -0.358 0.000 1.066 54 V CB -1.449 30.035 31.823 -0.566 0.000 0.667 54 V HN 0.136 nan 8.190 nan 0.000 0.461 55 F N 1.117 120.994 119.950 -0.121 0.000 2.451 55 F HA -0.018 4.510 4.527 0.002 0.000 0.299 55 F C 2.448 178.187 175.800 -0.102 0.000 1.101 55 F CA 1.111 59.038 58.000 -0.122 0.000 1.436 55 F CB -0.497 38.356 39.000 -0.245 0.000 1.074 55 F HN 0.210 nan 8.300 nan 0.000 0.553 56 N N 0.128 118.848 118.700 0.034 0.000 2.309 56 N HA -0.077 4.662 4.740 -0.000 0.000 0.182 56 N C 1.975 177.522 175.510 0.061 0.000 1.018 56 N CA 1.339 54.415 53.050 0.043 0.000 0.876 56 N CB -0.289 38.205 38.487 0.012 0.000 0.972 56 N HN 0.333 nan 8.380 nan 0.000 0.434 57 G N -2.074 106.740 108.800 0.024 0.000 3.228 57 G HA2 -0.021 3.938 3.960 -0.000 0.000 0.245 57 G HA3 -0.021 3.938 3.960 -0.000 0.000 0.245 57 G C 0.007 174.891 174.900 -0.027 0.000 1.051 57 G CA -0.051 45.063 45.100 0.023 0.000 0.809 57 G HN 0.275 nan 8.290 nan 0.000 0.531 58 H N -0.315 118.625 119.070 -0.217 0.000 2.538 58 H HA 0.441 4.996 4.556 -0.002 0.000 0.239 58 H C -1.601 173.536 175.328 -0.318 0.000 1.401 58 H CA -0.459 55.195 56.048 -0.657 0.000 1.499 58 H CB 0.000 29.351 29.762 -0.685 0.000 1.624 58 H HN 0.009 nan 8.280 nan 0.000 0.524 59 F N 1.727 121.750 119.950 0.121 0.000 2.593 59 F HA 0.410 4.936 4.527 -0.001 0.000 0.320 59 F C -2.015 173.838 175.800 0.089 0.000 1.060 59 F CA -2.521 55.487 58.000 0.014 0.000 0.940 59 F CB 1.332 40.275 39.000 -0.096 0.000 1.268 59 F HN 0.266 nan 8.300 nan 0.000 0.475 60 P HA 0.048 nan 4.420 nan 0.000 0.261 60 P C -0.137 177.268 177.300 0.176 0.000 1.183 60 P CA 0.880 64.098 63.100 0.196 0.000 0.761 60 P CB 0.232 32.018 31.700 0.144 0.000 0.785 61 N N 0.148 118.951 118.700 0.172 0.000 2.900 61 N HA -0.223 4.516 4.740 -0.000 0.000 0.240 61 N C 0.074 175.653 175.510 0.115 0.000 0.953 61 N CA 1.430 54.551 53.050 0.118 0.000 0.950 61 N CB -1.029 37.501 38.487 0.072 0.000 1.102 61 N HN 0.410 nan 8.380 nan 0.000 0.593 62 K N 0.140 120.647 120.400 0.179 0.000 2.950 62 K HA 0.350 4.670 4.320 -0.000 0.000 0.199 62 K C -3.016 173.737 176.600 0.255 0.000 1.144 62 K CA -1.361 55.034 56.287 0.179 0.000 0.983 62 K CB 1.071 33.669 32.500 0.162 0.000 1.187 62 K HN -0.192 nan 8.250 nan 0.000 0.595 63 P HA 0.118 nan 4.420 nan 0.000 0.264 63 P C -0.819 176.654 177.300 0.288 0.000 1.229 63 P CA 0.308 63.525 63.100 0.195 0.000 0.780 63 P CB 0.277 31.872 31.700 -0.175 0.000 0.808 64 I N 4.281 125.165 120.570 0.525 0.000 2.468 64 I HA 0.260 4.430 4.170 -0.000 0.000 0.285 64 I C -0.015 176.451 176.117 0.582 0.000 1.039 64 I CA -1.075 60.524 61.300 0.497 0.000 1.074 64 I CB 1.211 39.446 38.000 0.391 0.000 1.228 64 I HN 0.163 nan 8.210 nan 0.000 0.436 65 F N 9.042 129.217 119.950 0.375 0.000 2.571 65 F HA 0.243 4.771 4.527 0.002 0.000 0.384 65 F C -1.910 173.802 175.800 -0.147 0.000 1.058 65 F CA -1.863 56.175 58.000 0.065 0.000 1.200 65 F CB 0.323 39.397 39.000 0.122 0.000 1.077 65 F HN 0.250 nan 8.300 nan 0.000 0.558 66 P HA 0.032 nan 4.420 nan 0.000 0.262 66 P C 0.660 177.601 177.300 -0.598 0.000 1.182 66 P CA 0.583 63.111 63.100 -0.954 0.000 0.761 66 P CB 0.717 31.745 31.700 -1.120 0.000 0.795 67 G N 2.926 111.408 108.800 -0.530 0.000 2.440 67 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 67 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 67 G C 1.371 176.141 174.900 -0.215 0.000 1.154 67 G CA 1.097 45.792 45.100 -0.674 0.000 0.767 67 G HN 0.498 nan 8.290 nan 0.000 0.552 68 V N -0.849 118.929 119.914 -0.227 0.000 2.594 68 V HA -0.000 4.120 4.120 -0.000 0.000 0.253 68 V C 2.562 178.607 176.094 -0.082 0.000 1.069 68 V CA 1.466 63.724 62.300 -0.069 0.000 1.082 68 V CB -0.453 31.293 31.823 -0.129 0.000 0.680 68 V HN 0.339 nan 8.190 nan 0.000 0.469 69 L N -0.714 120.369 121.223 -0.233 0.000 2.313 69 L HA 0.088 4.428 4.340 -0.000 0.000 0.214 69 L C 2.547 179.477 176.870 0.099 0.000 1.119 69 L CA 1.156 55.873 54.840 -0.205 0.000 0.809 69 L CB -0.317 41.361 42.059 -0.635 0.000 0.933 69 L HN 0.289 nan 8.230 nan 0.000 0.449 70 I N -0.830 119.864 120.570 0.208 0.000 2.252 70 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 70 I C 2.417 178.733 176.117 0.331 0.000 1.102 70 I CA 0.885 62.455 61.300 0.451 0.000 1.385 70 I CB -0.168 38.123 38.000 0.486 0.000 1.064 70 I HN 0.000 nan 8.210 nan 0.000 0.414 71 V N 0.778 120.854 119.914 0.270 0.000 2.343 71 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 71 V C 2.519 178.734 176.094 0.202 0.000 1.051 71 V CA 2.110 64.542 62.300 0.221 0.000 1.036 71 V CB -0.619 31.320 31.823 0.193 0.000 0.654 71 V HN 0.425 nan 8.190 nan 0.000 0.451 72 E N 1.136 121.437 120.200 0.169 0.000 2.085 72 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 72 E C 2.192 178.774 176.600 -0.030 0.000 0.994 72 E CA 1.727 58.226 56.400 0.165 0.000 0.801 72 E CB -0.810 28.952 29.700 0.103 0.000 0.743 72 E HN 0.471 nan 8.360 nan 0.000 0.453 73 G N 0.093 108.837 108.800 -0.094 0.000 2.422 73 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 73 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 73 G C 1.607 175.888 174.900 -1.031 0.000 1.146 73 G CA 1.039 45.842 45.100 -0.495 0.000 0.769 73 G HN 0.269 nan 8.290 nan 0.000 0.547 74 M N 0.743 119.943 119.600 -0.667 0.000 2.132 74 M HA 0.068 4.547 4.480 -0.000 0.000 0.263 74 M C 3.036 179.188 176.300 -0.247 0.000 1.065 74 M CA 1.275 56.324 55.300 -0.417 0.000 1.122 74 M CB -0.168 32.401 32.600 -0.051 0.000 1.365 74 M HN 0.295 nan 8.290 nan 0.000 0.411 75 A N 0.101 122.822 122.820 -0.164 0.000 1.877 75 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 75 A C 2.009 179.432 177.584 -0.268 0.000 1.186 75 A CA 1.612 53.516 52.037 -0.223 0.000 0.620 75 A CB -0.723 18.073 19.000 -0.339 0.000 0.822 75 A HN 0.543 nan 8.150 nan 0.000 0.443 76 Q N -0.429 119.184 119.800 -0.313 0.000 2.124 76 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 76 Q C 2.445 178.310 176.000 -0.226 0.000 0.977 76 Q CA 1.631 57.224 55.803 -0.349 0.000 0.850 76 Q CB -0.171 28.281 28.738 -0.475 0.000 0.901 76 Q HN 0.647 nan 8.270 nan 0.000 0.429 77 S N 0.126 115.672 115.700 -0.256 0.000 2.368 77 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 77 S C 1.902 176.463 174.600 -0.065 0.000 1.030 77 S CA 1.116 59.228 58.200 -0.147 0.000 0.999 77 S CB -0.494 62.610 63.200 -0.159 0.000 0.844 77 S HN 0.639 nan 8.310 nan 0.000 0.459 78 G N 1.095 109.837 108.800 -0.097 0.000 2.422 78 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.218 78 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.218 78 G C 1.429 176.249 174.900 -0.133 0.000 1.146 78 G CA 0.920 45.977 45.100 -0.070 0.000 0.769 78 G HN 0.559 nan 8.290 nan 0.000 0.547 79 G N 0.280 108.997 108.800 -0.139 0.000 2.422 79 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 79 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 79 G C 1.602 176.427 174.900 -0.126 0.000 1.146 79 G CA 0.807 45.817 45.100 -0.150 0.000 0.769 79 G HN 0.369 nan 8.290 nan 0.000 0.547 80 F N 0.747 120.581 119.950 -0.193 0.000 2.134 80 F HA 0.002 4.528 4.527 -0.001 0.000 0.299 80 F C 2.272 177.956 175.800 -0.194 0.000 1.097 80 F CA 1.258 59.155 58.000 -0.172 0.000 1.264 80 F CB -0.095 38.795 39.000 -0.184 0.000 1.001 80 F HN 0.126 nan 8.300 nan 0.000 0.479 81 L N 0.819 122.017 121.223 -0.041 0.000 2.017 81 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 81 L C 2.428 178.973 176.870 -0.541 0.000 1.073 81 L CA 2.136 56.872 54.840 -0.174 0.000 0.745 81 L CB -1.459 40.543 42.059 -0.095 0.000 0.894 81 L HN 0.128 nan 8.230 nan 0.000 0.432 82 A N -0.893 121.442 122.820 -0.807 0.000 1.877 82 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 82 A C 2.304 179.311 177.584 -0.962 0.000 1.186 82 A CA 1.961 53.030 52.037 -1.613 0.000 0.620 82 A CB -1.245 16.755 19.000 -1.667 0.000 0.822 82 A HN 0.565 nan 8.150 nan 0.000 0.443 83 F N 1.815 121.399 119.950 -0.611 0.000 2.075 83 F HA -0.202 4.325 4.527 0.000 0.000 0.297 83 F C 2.807 178.427 175.800 -0.301 0.000 1.113 83 F CA 2.613 60.421 58.000 -0.319 0.000 1.218 83 F CB -0.572 38.277 39.000 -0.252 0.000 0.984 83 F HN 0.340 nan 8.300 nan 0.000 0.472 84 T N -2.760 111.638 114.554 -0.260 0.000 2.881 84 T HA -0.146 4.204 4.350 -0.000 0.000 0.270 84 T C 2.066 176.615 174.700 -0.251 0.000 1.068 84 T CA 1.440 63.401 62.100 -0.232 0.000 1.131 84 T CB -0.802 67.876 68.868 -0.317 0.000 0.871 84 T HN 0.239 nan 8.240 nan 0.000 0.479 85 S N 0.970 116.465 115.700 -0.341 0.000 2.428 85 S HA 0.140 4.610 4.470 -0.000 0.000 0.230 85 S C 1.716 176.139 174.600 -0.294 0.000 1.014 85 S CA 0.404 58.451 58.200 -0.255 0.000 0.957 85 S CB -0.318 62.724 63.200 -0.263 0.000 0.784 85 S HN 0.217 nan 8.310 nan 0.000 0.499 86 L N -0.345 120.567 121.223 -0.517 0.000 2.071 86 L HA 0.178 4.518 4.340 -0.000 0.000 0.201 86 L C 1.377 177.733 176.870 -0.857 0.000 1.076 86 L CA 1.391 55.752 54.840 -0.797 0.000 0.755 86 L CB -0.562 40.690 42.059 -1.344 0.000 0.915 86 L HN 0.464 nan 8.230 nan 0.000 0.445 87 W N -0.594 120.383 121.300 -0.537 0.000 2.862 87 W HA 0.523 5.183 4.660 -0.001 0.000 0.376 87 W C 1.003 177.371 176.519 -0.251 0.000 1.028 87 W CA 0.471 57.568 57.345 -0.414 0.000 1.757 87 W CB -0.674 28.439 29.460 -0.578 0.000 1.128 87 W HN 0.251 nan 8.180 nan 0.000 0.566 88 G N 2.003 110.772 108.800 -0.051 0.000 2.645 88 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.239 88 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.239 88 G C -0.905 174.101 174.900 0.176 0.000 1.331 88 G CA -0.438 44.705 45.100 0.071 0.000 0.890 88 G HN 0.096 nan 8.290 nan 0.000 0.572 89 F N 2.735 122.755 119.950 0.116 0.000 2.462 89 F HA 0.531 5.058 4.527 -0.000 0.000 0.354 89 F C 0.148 176.056 175.800 0.180 0.000 1.192 89 F CA -0.333 57.759 58.000 0.153 0.000 1.173 89 F CB 0.553 39.671 39.000 0.197 0.000 1.402 89 F HN 0.348 nan 8.300 nan 0.000 0.595 90 D N 8.012 128.378 120.400 -0.057 0.000 2.375 90 D HA 0.258 4.898 4.640 -0.000 0.000 0.259 90 D C -2.171 174.011 176.300 -0.198 0.000 1.235 90 D CA -1.821 52.151 54.000 -0.048 0.000 0.924 90 D CB 1.981 42.831 40.800 0.083 0.000 1.143 90 D HN 0.195 nan 8.370 nan 0.000 0.529 91 P HA -0.116 nan 4.420 nan 0.000 0.216 91 P C 1.116 178.284 177.300 -0.220 0.000 1.150 91 P CA 0.864 63.762 63.100 -0.337 0.000 0.837 91 P CB 0.683 32.247 31.700 -0.227 0.000 0.786 92 E N -0.594 119.521 120.200 -0.142 0.000 2.077 92 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 92 E C 1.887 178.394 176.600 -0.155 0.000 0.989 92 E CA 1.076 57.405 56.400 -0.119 0.000 0.800 92 E CB -0.843 28.810 29.700 -0.078 0.000 0.746 92 E HN 0.177 nan 8.360 nan 0.000 0.452 93 I N -0.244 120.226 120.570 -0.166 0.000 2.353 93 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 93 I C 2.201 178.171 176.117 -0.245 0.000 1.119 93 I CA 0.830 61.969 61.300 -0.268 0.000 1.417 93 I CB -0.262 37.458 38.000 -0.466 0.000 1.078 93 I HN 0.133 nan 8.210 nan 0.000 0.421 94 A N 1.882 124.561 122.820 -0.234 0.000 1.933 94 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 94 A C 2.234 179.588 177.584 -0.384 0.000 1.175 94 A CA 1.772 53.464 52.037 -0.575 0.000 0.628 94 A CB -0.579 17.692 19.000 -1.215 0.000 0.814 94 A HN 0.544 nan 8.150 nan 0.000 0.444 95 K N -0.044 120.187 120.400 -0.282 0.000 2.442 95 K HA -0.109 4.211 4.320 -0.000 0.000 0.199 95 K C 0.962 177.463 176.600 -0.165 0.000 1.044 95 K CA 1.718 57.883 56.287 -0.204 0.000 0.941 95 K CB -0.629 31.779 32.500 -0.155 0.000 0.759 95 K HN 0.474 nan 8.250 nan 0.000 0.472 96 T N -1.961 112.495 114.554 -0.165 0.000 3.129 96 T HA 0.246 4.596 4.350 -0.000 0.000 0.267 96 T C 0.048 174.678 174.700 -0.117 0.000 1.018 96 T CA -0.800 61.224 62.100 -0.126 0.000 0.903 96 T CB 0.232 69.036 68.868 -0.107 0.000 1.067 96 T HN -0.052 nan 8.240 nan 0.000 0.549 97 K N 1.958 122.275 120.400 -0.140 0.000 2.139 97 K HA 0.757 5.077 4.320 -0.000 0.000 0.243 97 K C 0.078 176.601 176.600 -0.130 0.000 0.983 97 K CA -0.845 55.384 56.287 -0.096 0.000 0.890 97 K CB 2.015 34.488 32.500 -0.045 0.000 1.090 97 K HN 0.477 nan 8.250 nan 0.000 0.445 98 I N -3.034 117.459 120.570 -0.129 0.000 3.279 98 I HA 0.586 4.755 4.170 -0.000 0.000 0.315 98 I C -0.847 175.134 176.117 -0.227 0.000 1.187 98 I CA -1.414 59.740 61.300 -0.243 0.000 0.953 98 I CB 2.137 39.920 38.000 -0.361 0.000 1.279 98 I HN 0.053 nan 8.210 nan 0.000 0.465 99 V N 1.866 121.594 119.914 -0.310 0.000 2.588 99 V HA 0.489 4.609 4.120 -0.000 0.000 0.304 99 V C -1.398 174.539 176.094 -0.261 0.000 1.042 99 V CA -0.459 61.733 62.300 -0.180 0.000 0.877 99 V CB 1.716 33.515 31.823 -0.039 0.000 0.996 99 V HN 0.563 nan 8.190 nan 0.000 0.425 100 Y N 2.713 123.025 120.300 0.021 0.000 2.429 100 Y HA 0.610 5.158 4.550 -0.004 0.000 0.342 100 Y C -0.237 175.701 175.900 0.064 0.000 1.004 100 Y CA -0.942 57.195 58.100 0.061 0.000 1.075 100 Y CB 1.737 40.238 38.460 0.069 0.000 1.214 100 Y HN 0.538 nan 8.280 nan 0.000 0.455 101 F N 3.184 123.267 119.950 0.222 0.000 2.412 101 F HA 0.213 4.739 4.527 -0.001 0.000 0.348 101 F C 0.947 176.824 175.800 0.128 0.000 1.102 101 F CA 0.278 58.364 58.000 0.143 0.000 1.196 101 F CB 0.922 39.986 39.000 0.105 0.000 1.144 101 F HN 0.597 nan 8.300 nan 0.000 0.541 102 M N 1.038 120.843 119.600 0.341 0.000 2.858 102 M HA 0.119 4.598 4.480 -0.000 0.000 0.255 102 M C 0.115 176.533 176.300 0.196 0.000 1.336 102 M CA 0.573 56.000 55.300 0.211 0.000 1.220 102 M CB 0.488 33.175 32.600 0.146 0.000 1.252 102 M HN 0.642 nan 8.290 nan 0.000 0.538 103 T N -1.143 113.558 114.554 0.244 0.000 2.821 103 T HA 0.722 5.072 4.350 -0.000 0.000 0.306 103 T C -0.928 173.902 174.700 0.217 0.000 1.313 103 T CA -0.832 61.371 62.100 0.172 0.000 1.012 103 T CB 2.266 71.199 68.868 0.108 0.000 1.298 103 T HN 0.092 nan 8.240 nan 0.000 0.502 104 I N 1.027 121.664 120.570 0.111 0.000 2.607 104 I HA 0.522 4.692 4.170 -0.000 0.000 0.290 104 I C -1.276 174.870 176.117 0.047 0.000 1.129 104 I CA -0.726 60.630 61.300 0.092 0.000 1.042 104 I CB 2.224 40.215 38.000 -0.015 0.000 1.242 104 I HN 0.715 nan 8.210 nan 0.000 0.421 105 D N 4.538 124.966 120.400 0.046 0.000 2.570 105 D HA 0.272 4.911 4.640 -0.000 0.000 0.244 105 D C -0.695 175.606 176.300 0.001 0.000 1.178 105 D CA -0.695 53.318 54.000 0.021 0.000 0.881 105 D CB 2.175 42.991 40.800 0.027 0.000 1.453 105 D HN 0.284 nan 8.370 nan 0.000 0.447 106 K N -0.232 120.161 120.400 -0.012 0.000 3.177 106 K HA -0.128 4.191 4.320 -0.000 0.000 0.266 106 K C -0.667 175.890 176.600 -0.071 0.000 0.937 106 K CA 0.265 56.534 56.287 -0.029 0.000 0.702 106 K CB -1.391 31.101 32.500 -0.014 0.000 1.365 106 K HN 0.176 nan 8.250 nan 0.000 0.466 107 V N 0.754 120.602 119.914 -0.111 0.000 2.498 107 V HA 0.375 4.495 4.120 -0.000 0.000 0.279 107 V C 0.490 176.381 176.094 -0.339 0.000 1.048 107 V CA -0.382 61.766 62.300 -0.252 0.000 0.967 107 V CB 1.631 33.287 31.823 -0.279 0.000 0.988 107 V HN 0.157 nan 8.190 nan 0.000 0.473 108 K N 4.426 124.558 120.400 -0.446 0.000 2.535 108 K HA 0.482 4.801 4.320 -0.000 0.000 0.250 108 K C -1.748 174.609 176.600 -0.405 0.000 0.948 108 K CA -0.428 55.668 56.287 -0.319 0.000 0.796 108 K CB 1.783 34.210 32.500 -0.122 0.000 1.216 108 K HN 0.461 nan 8.250 nan 0.000 0.432 109 F N 3.481 123.467 119.950 0.060 0.000 2.427 109 F HA 0.469 4.996 4.527 -0.000 0.000 0.346 109 F C 1.598 177.437 175.800 0.065 0.000 1.120 109 F CA -0.558 57.486 58.000 0.072 0.000 1.033 109 F CB 1.619 40.668 39.000 0.082 0.000 1.126 109 F HN 0.399 nan 8.300 nan 0.000 0.462 110 R N 2.247 122.876 120.500 0.216 0.000 2.257 110 R HA 0.432 4.772 4.340 -0.000 0.000 0.195 110 R C -0.290 176.091 176.300 0.135 0.000 0.921 110 R CA 0.294 56.479 56.100 0.140 0.000 1.069 110 R CB 0.771 31.124 30.300 0.088 0.000 1.115 110 R HN 0.462 nan 8.270 nan 0.000 0.571 111 I N 2.033 122.695 120.570 0.153 0.000 2.569 111 I HA 0.332 4.501 4.170 -0.000 0.000 0.290 111 I C -2.607 173.600 176.117 0.150 0.000 1.088 111 I CA -2.742 58.634 61.300 0.127 0.000 1.047 111 I CB 2.547 40.605 38.000 0.097 0.000 1.237 111 I HN -0.263 nan 8.210 nan 0.000 0.421 112 P HA 0.145 nan 4.420 nan 0.000 0.271 112 P C -0.777 176.618 177.300 0.158 0.000 1.216 112 P CA -0.216 62.975 63.100 0.151 0.000 0.776 112 P CB 0.705 32.490 31.700 0.140 0.000 0.881 113 V N 3.357 123.392 119.914 0.202 0.000 2.427 113 V HA 0.501 4.621 4.120 -0.000 0.000 0.286 113 V C 0.624 176.864 176.094 0.244 0.000 1.034 113 V CA -0.075 62.346 62.300 0.201 0.000 0.893 113 V CB 1.254 33.222 31.823 0.241 0.000 0.982 113 V HN 0.768 nan 8.190 nan 0.000 0.452 114 T N 3.353 118.002 114.554 0.159 0.000 2.887 114 T HA 0.634 4.984 4.350 -0.000 0.000 0.292 114 T C -3.084 171.649 174.700 0.055 0.000 1.087 114 T CA -2.655 59.522 62.100 0.128 0.000 1.009 114 T CB 2.082 70.990 68.868 0.067 0.000 1.203 114 T HN 0.319 nan 8.240 nan 0.000 0.518 115 P HA 0.295 nan 4.420 nan 0.000 0.262 115 P C 1.092 178.383 177.300 -0.014 0.000 1.182 115 P CA 1.624 64.689 63.100 -0.058 0.000 0.761 115 P CB 0.161 31.775 31.700 -0.144 0.000 0.795 116 G N 1.881 110.683 108.800 0.004 0.000 2.232 116 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.226 116 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.226 116 G C -0.108 174.784 174.900 -0.013 0.000 0.996 116 G CA -0.388 44.710 45.100 -0.004 0.000 0.626 116 G HN 0.494 nan 8.290 nan 0.000 0.509 117 D N 0.298 120.689 120.400 -0.014 0.000 2.304 117 D HA 0.493 5.133 4.640 -0.000 0.000 0.247 117 D C 0.621 176.885 176.300 -0.060 0.000 1.089 117 D CA -0.157 53.824 54.000 -0.031 0.000 0.910 117 D CB 1.016 41.806 40.800 -0.016 0.000 1.199 117 D HN 0.386 nan 8.370 nan 0.000 0.426 118 R N 2.444 122.896 120.500 -0.081 0.000 2.233 118 R HA 0.271 4.611 4.340 -0.000 0.000 0.334 118 R C -0.974 175.249 176.300 -0.129 0.000 1.037 118 R CA -0.784 55.247 56.100 -0.116 0.000 0.920 118 R CB 0.114 30.291 30.300 -0.206 0.000 1.137 118 R HN 0.202 nan 8.270 nan 0.000 0.492 119 L N 4.280 125.410 121.223 -0.154 0.000 2.363 119 L HA 0.223 4.562 4.340 -0.000 0.000 0.286 119 L C -0.287 176.358 176.870 -0.375 0.000 1.106 119 L CA 0.382 55.078 54.840 -0.241 0.000 0.859 119 L CB 0.818 42.690 42.059 -0.312 0.000 1.223 119 L HN 0.601 nan 8.230 nan 0.000 0.446 120 E N 4.287 124.363 120.200 -0.205 0.000 2.167 120 E HA 0.183 4.532 4.350 -0.000 0.000 0.284 120 E C -1.382 175.201 176.600 -0.028 0.000 1.016 120 E CA -0.506 55.823 56.400 -0.119 0.000 0.817 120 E CB 0.517 30.238 29.700 0.035 0.000 1.080 120 E HN 0.564 nan 8.360 nan 0.000 0.397 121 Y N 3.251 123.618 120.300 0.112 0.000 2.326 121 Y HA 0.256 4.806 4.550 -0.001 0.000 0.337 121 Y C 0.185 176.108 175.900 0.038 0.000 1.023 121 Y CA -0.771 57.399 58.100 0.116 0.000 1.143 121 Y CB 1.051 39.545 38.460 0.057 0.000 1.183 121 Y HN 0.421 nan 8.280 nan 0.000 0.485 122 H N 5.299 124.490 119.070 0.202 0.000 2.708 122 H HA 0.466 5.022 4.556 -0.001 0.000 0.320 122 H C -1.218 174.181 175.328 0.117 0.000 0.991 122 H CA -0.678 55.448 56.048 0.130 0.000 1.243 122 H CB 1.650 31.467 29.762 0.092 0.000 1.446 122 H HN 0.550 nan 8.280 nan 0.000 0.502 123 L N 2.960 124.293 121.223 0.183 0.000 2.408 123 L HA 0.340 4.680 4.340 -0.000 0.000 0.268 123 L C -0.178 176.767 176.870 0.125 0.000 0.986 123 L CA -0.479 54.444 54.840 0.139 0.000 0.820 123 L CB 2.701 44.820 42.059 0.100 0.000 1.303 123 L HN 0.520 nan 8.230 nan 0.000 0.411 124 E N 1.548 121.820 120.200 0.121 0.000 2.238 124 E HA 0.472 4.822 4.350 -0.000 0.000 0.267 124 E C -1.230 175.447 176.600 0.129 0.000 0.887 124 E CA -0.973 55.498 56.400 0.117 0.000 0.769 124 E CB 2.927 32.687 29.700 0.101 0.000 1.187 124 E HN 0.181 nan 8.360 nan 0.000 0.416 125 V N 4.396 124.403 119.914 0.155 0.000 2.470 125 V HA 0.002 4.122 4.120 -0.000 0.000 0.276 125 V C 1.094 177.260 176.094 0.121 0.000 1.040 125 V CA 0.403 62.816 62.300 0.189 0.000 1.008 125 V CB 0.385 32.366 31.823 0.263 0.000 0.990 125 V HN 0.696 nan 8.190 nan 0.000 0.477 126 L N 3.629 124.908 121.223 0.094 0.000 2.354 126 L HA 0.336 4.676 4.340 -0.000 0.000 0.212 126 L C 0.858 177.731 176.870 0.006 0.000 1.091 126 L CA 0.543 55.412 54.840 0.048 0.000 0.828 126 L CB 0.052 42.137 42.059 0.043 0.000 0.973 126 L HN 0.665 nan 8.230 nan 0.000 0.461 127 K N 0.038 120.433 120.400 -0.009 0.000 2.688 127 K HA 0.227 4.547 4.320 -0.000 0.000 0.270 127 K C -1.764 174.724 176.600 -0.187 0.000 1.013 127 K CA -0.571 55.646 56.287 -0.118 0.000 0.924 127 K CB 1.052 33.486 32.500 -0.110 0.000 1.378 127 K HN 0.175 nan 8.250 nan 0.000 0.402 128 H N 0.787 119.584 119.070 -0.456 0.000 2.930 128 H HA 0.736 5.292 4.556 -0.001 0.000 0.371 128 H C -1.692 173.275 175.328 -0.603 0.000 1.169 128 H CA -0.958 54.604 56.048 -0.809 0.000 1.157 128 H CB 2.095 30.726 29.762 -1.885 0.000 1.789 128 H HN 0.444 nan 8.280 nan 0.000 0.547 129 K N 2.849 122.971 120.400 -0.463 0.000 2.687 129 K HA 0.480 4.799 4.320 -0.000 0.000 0.249 129 K C 0.624 177.133 176.600 -0.151 0.000 0.994 129 K CA 0.473 56.584 56.287 -0.295 0.000 0.913 129 K CB 0.964 33.336 32.500 -0.214 0.000 1.202 129 K HN 1.227 nan 8.250 nan 0.000 0.460 130 G N 3.557 112.307 108.800 -0.083 0.000 2.596 130 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.304 130 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.304 130 G C 0.638 175.599 174.900 0.102 0.000 1.189 130 G CA 0.446 45.544 45.100 -0.002 0.000 0.986 130 G HN 0.489 nan 8.290 nan 0.000 0.548 131 M N 0.701 120.380 119.600 0.132 0.000 2.558 131 M HA 0.327 4.807 4.480 -0.000 0.000 0.255 131 M C 1.384 177.882 176.300 0.329 0.000 1.113 131 M CA 0.649 56.097 55.300 0.247 0.000 1.097 131 M CB -0.550 32.168 32.600 0.197 0.000 1.426 131 M HN 0.347 nan 8.290 nan 0.000 0.488 132 I N 0.242 120.915 120.570 0.170 0.000 2.297 132 I HA 0.094 4.264 4.170 -0.000 0.000 0.291 132 I C -1.072 175.074 176.117 0.049 0.000 1.033 132 I CA -0.366 61.020 61.300 0.143 0.000 1.253 132 I CB 0.286 38.315 38.000 0.049 0.000 1.396 132 I HN 0.096 nan 8.210 nan 0.000 0.476 133 W N 5.301 126.624 121.300 0.037 0.000 2.475 133 W HA 0.456 5.115 4.660 -0.001 0.000 0.317 133 W C 0.052 176.590 176.519 0.031 0.000 1.046 133 W CA -0.552 56.820 57.345 0.044 0.000 1.215 133 W CB 1.147 30.608 29.460 0.001 0.000 1.335 133 W HN 0.375 nan 8.180 nan 0.000 0.471 134 Q N 3.672 123.576 119.800 0.173 0.000 2.394 134 Q HA 0.539 4.879 4.340 -0.000 0.000 0.259 134 Q C -0.812 175.274 176.000 0.143 0.000 1.021 134 Q CA -0.482 55.396 55.803 0.125 0.000 0.805 134 Q CB 1.118 29.890 28.738 0.058 0.000 1.226 134 Q HN 0.496 nan 8.270 nan 0.000 0.476 135 V N 0.430 120.430 119.914 0.144 0.000 3.096 135 V HA 1.072 5.192 4.120 -0.000 0.000 0.319 135 V C -0.064 176.090 176.094 0.101 0.000 1.103 135 V CA -0.283 62.097 62.300 0.133 0.000 1.016 135 V CB 1.759 33.660 31.823 0.131 0.000 1.090 135 V HN 0.737 nan 8.190 nan 0.000 0.449 136 G N -1.256 107.601 108.800 0.096 0.000 2.732 136 G HA2 0.848 4.808 3.960 -0.000 0.000 0.296 136 G HA3 0.848 4.808 3.960 -0.000 0.000 0.296 136 G C -0.516 174.436 174.900 0.088 0.000 1.448 136 G CA 0.157 45.306 45.100 0.082 0.000 0.911 136 G HN 1.755 nan 8.290 nan 0.000 0.528 137 G N -0.862 107.989 108.800 0.084 0.000 2.441 137 G HA2 0.822 4.782 3.960 -0.000 0.000 0.225 137 G HA3 0.822 4.782 3.960 -0.000 0.000 0.225 137 G C -0.394 174.562 174.900 0.093 0.000 1.200 137 G CA 1.118 46.278 45.100 0.099 0.000 0.947 137 G HN 1.878 nan 8.290 nan 0.000 0.484 138 T N -2.491 112.139 114.554 0.127 0.000 2.865 138 T HA 0.872 5.222 4.350 -0.000 0.000 0.294 138 T C -0.571 174.254 174.700 0.208 0.000 1.119 138 T CA 0.182 62.351 62.100 0.114 0.000 1.007 138 T CB 1.756 70.641 68.868 0.029 0.000 1.225 138 T HN 2.147 nan 8.240 nan 0.000 0.515 139 A N 1.004 123.939 122.820 0.192 0.000 2.343 139 A HA 0.763 5.083 4.320 -0.000 0.000 0.316 139 A C -0.577 177.085 177.584 0.129 0.000 1.104 139 A CA -0.788 51.388 52.037 0.231 0.000 0.768 139 A CB 1.242 20.414 19.000 0.288 0.000 1.213 139 A HN 0.817 nan 8.150 nan 0.000 0.456 140 Q N 0.356 120.218 119.800 0.103 0.000 2.433 140 Q HA 0.711 5.051 4.340 -0.000 0.000 0.279 140 Q C -1.435 174.577 176.000 0.019 0.000 1.105 140 Q CA -0.947 54.883 55.803 0.045 0.000 0.815 140 Q CB 2.996 31.737 28.738 0.004 0.000 1.403 140 Q HN 0.471 nan 8.270 nan 0.000 0.435 141 V N 1.800 121.719 119.914 0.009 0.000 2.524 141 V HA 0.150 4.270 4.120 -0.000 0.000 0.297 141 V C -0.694 175.393 176.094 -0.013 0.000 1.035 141 V CA -0.469 61.824 62.300 -0.011 0.000 0.867 141 V CB 1.536 33.360 31.823 0.003 0.000 1.004 141 V HN 0.973 nan 8.190 nan 0.000 0.426 142 D N 4.501 124.883 120.400 -0.029 0.000 2.689 142 D HA -0.153 4.487 4.640 -0.000 0.000 0.237 142 D C 1.300 177.590 176.300 -0.016 0.000 1.148 142 D CA 1.975 55.959 54.000 -0.026 0.000 0.656 142 D CB -0.989 39.798 40.800 -0.021 0.000 1.050 142 D HN 1.585 nan 8.370 nan 0.000 0.426 143 G N -0.252 108.540 108.800 -0.013 0.000 2.257 143 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.267 143 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.267 143 G C 0.425 175.310 174.900 -0.025 0.000 0.984 143 G CA 0.851 45.941 45.100 -0.017 0.000 0.626 143 G HN 0.649 nan 8.290 nan 0.000 0.540 144 K N 0.318 120.710 120.400 -0.013 0.000 2.156 144 K HA 0.574 4.894 4.320 -0.000 0.000 0.271 144 K C 0.300 176.898 176.600 -0.002 0.000 0.995 144 K CA -0.849 55.434 56.287 -0.007 0.000 0.890 144 K CB 2.536 35.040 32.500 0.007 0.000 1.073 144 K HN 0.005 nan 8.250 nan 0.000 0.454 145 V N 3.606 123.517 119.914 -0.005 0.000 2.479 145 V HA -0.049 4.070 4.120 -0.000 0.000 0.281 145 V C 0.930 177.051 176.094 0.045 0.000 1.031 145 V CA 0.242 62.547 62.300 0.007 0.000 1.038 145 V CB 1.098 32.919 31.823 -0.003 0.000 0.981 145 V HN 0.685 nan 8.190 nan 0.000 0.478 146 V N 4.550 124.509 119.914 0.074 0.000 3.431 146 V HA 0.562 4.682 4.120 -0.000 0.000 0.253 146 V C 0.711 176.905 176.094 0.167 0.000 1.184 146 V CA 1.235 63.607 62.300 0.120 0.000 1.104 146 V CB 0.711 32.611 31.823 0.128 0.000 0.799 146 V HN 0.973 nan 8.190 nan 0.000 0.462 147 A N 0.246 123.147 122.820 0.134 0.000 2.608 147 A HA 0.739 5.059 4.320 -0.000 0.000 0.292 147 A C -1.329 176.272 177.584 0.028 0.000 1.066 147 A CA -0.611 51.483 52.037 0.095 0.000 0.676 147 A CB 1.300 20.434 19.000 0.223 0.000 1.277 147 A HN 0.322 nan 8.150 nan 0.000 0.413 148 E N 0.342 120.501 120.200 -0.068 0.000 2.314 148 E HA 0.810 5.160 4.350 -0.000 0.000 0.272 148 E C -0.612 175.936 176.600 -0.087 0.000 0.884 148 E CA -0.787 55.588 56.400 -0.041 0.000 0.753 148 E CB 2.278 31.957 29.700 -0.035 0.000 1.213 148 E HN 1.701 nan 8.360 nan 0.000 0.432 149 A N 1.961 124.770 122.820 -0.019 0.000 2.610 149 A HA 0.641 4.960 4.320 -0.000 0.000 0.291 149 A C -1.609 175.996 177.584 0.036 0.000 1.086 149 A CA -0.763 51.267 52.037 -0.011 0.000 0.677 149 A CB 2.170 21.176 19.000 0.010 0.000 1.278 149 A HN 0.744 nan 8.150 nan 0.000 0.414 150 E N 0.085 120.313 120.200 0.048 0.000 2.275 150 E HA 0.644 4.993 4.350 -0.000 0.000 0.270 150 E C -1.740 174.924 176.600 0.107 0.000 0.882 150 E CA -0.639 55.802 56.400 0.069 0.000 0.758 150 E CB 1.576 31.305 29.700 0.047 0.000 1.195 150 E HN 1.119 nan 8.360 nan 0.000 0.419 151 L N 1.087 122.389 121.223 0.131 0.000 2.540 151 L HA 0.666 5.005 4.340 -0.000 0.000 0.256 151 L C -1.565 175.391 176.870 0.143 0.000 1.001 151 L CA -0.891 54.064 54.840 0.191 0.000 0.843 151 L CB 1.891 44.145 42.059 0.324 0.000 1.436 151 L HN 0.416 nan 8.230 nan 0.000 0.410 152 K N 1.362 121.858 120.400 0.160 0.000 2.376 152 K HA 0.927 5.247 4.320 -0.000 0.000 0.257 152 K C -1.402 175.258 176.600 0.101 0.000 0.939 152 K CA -0.372 55.989 56.287 0.123 0.000 0.809 152 K CB 1.899 34.466 32.500 0.112 0.000 1.121 152 K HN 1.075 nan 8.250 nan 0.000 0.425 153 A N 4.193 127.051 122.820 0.064 0.000 2.423 153 A HA 0.697 5.017 4.320 -0.000 0.000 0.304 153 A C -1.377 176.282 177.584 0.125 0.000 1.104 153 A CA -0.926 51.118 52.037 0.011 0.000 0.757 153 A CB 1.600 20.491 19.000 -0.182 0.000 1.313 153 A HN 0.810 nan 8.150 nan 0.000 0.423 154 M N 2.446 122.135 119.600 0.149 0.000 2.253 154 M HA 0.579 5.059 4.480 -0.000 0.000 0.314 154 M C -1.731 174.691 176.300 0.203 0.000 1.019 154 M CA -0.525 54.895 55.300 0.200 0.000 0.932 154 M CB 0.843 33.564 32.600 0.201 0.000 1.606 154 M HN 0.630 nan 8.290 nan 0.000 0.430 155 I N 4.259 124.950 120.570 0.203 0.000 2.395 155 I HA 0.538 4.708 4.170 -0.000 0.000 0.289 155 I C -0.106 176.144 176.117 0.222 0.000 1.023 155 I CA -0.358 61.055 61.300 0.188 0.000 1.350 155 I CB 1.395 39.532 38.000 0.228 0.000 1.409 155 I HN 0.829 nan 8.210 nan 0.000 0.507 156 A N 5.199 128.130 122.820 0.185 0.000 2.422 156 A HA 0.507 4.827 4.320 -0.000 0.000 0.302 156 A C -0.670 176.985 177.584 0.119 0.000 1.041 156 A CA -0.648 51.508 52.037 0.198 0.000 0.708 156 A CB 1.494 20.690 19.000 0.328 0.000 1.257 156 A HN 0.658 nan 8.150 nan 0.000 0.414 157 E N 1.548 121.812 120.200 0.107 0.000 2.376 157 E HA 0.155 4.505 4.350 -0.000 0.000 0.266 157 E C 0.053 176.675 176.600 0.036 0.000 1.009 157 E CA 0.245 56.672 56.400 0.044 0.000 0.902 157 E CB 0.222 29.946 29.700 0.039 0.000 0.972 157 E HN 0.458 nan 8.360 nan 0.000 0.439 158 R N 3.894 124.389 120.500 -0.007 0.000 2.480 158 R HA 0.011 4.351 4.340 -0.000 0.000 0.303 158 R C 0.115 176.421 176.300 0.010 0.000 0.985 158 R CA 0.602 56.697 56.100 -0.008 0.000 1.051 158 R CB 0.310 30.584 30.300 -0.043 0.000 0.935 158 R HN 0.644 nan 8.270 nan 0.000 0.410 159 E N 0.000 120.220 120.200 0.033 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 159 E CA 0.000 56.417 56.400 0.028 0.000 0.976 159 E CB 0.000 29.726 29.700 0.042 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440