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 2wmc_1_H DATA FIRST_RESID 52 DATA SEQUENCE PHLLENSWTF WFDTPAAKSK QAAWGSSMRP IYTFSTVEEF WSIYNNIHHP DATA SEQUENCE GKLAVGADFY CFKHKIEPKW EDPICANGGK WTANYPKGKS DTSWLYTLLA DATA SEQUENCE MIGEQFDHGD EICGAVVNVR GRAEKISIWT KNASNEAAQV SIGKQWKEFL DATA SEQUENCE DYNETMGFIF HDDAXXXXXX AKNKYVV 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 52 P HA 0.000 nan 4.420 nan 0.000 0.216 52 P C 0.000 177.372 177.300 0.120 0.000 1.155 52 P CA 0.000 63.196 63.100 0.160 0.000 0.800 52 P CB 0.000 31.771 31.700 0.118 0.000 0.726 53 H N 1.179 120.299 119.070 0.083 0.000 2.846 53 H HA 0.360 4.916 4.556 0.000 0.000 0.278 53 H C 0.542 175.917 175.328 0.078 0.000 1.117 53 H CA -0.334 55.758 56.048 0.072 0.000 1.406 53 H CB 0.588 30.396 29.762 0.076 0.000 1.445 53 H HN 0.373 nan 8.280 nan 0.000 0.469 54 L N 4.332 125.631 121.223 0.126 0.000 2.490 54 L HA 0.120 4.461 4.340 0.000 0.000 0.274 54 L C -0.801 176.138 176.870 0.116 0.000 1.201 54 L CA -0.141 54.761 54.840 0.103 0.000 0.869 54 L CB 0.234 42.325 42.059 0.054 0.000 1.123 54 L HN 0.526 nan 8.230 nan 0.000 0.484 55 L N 5.449 126.750 121.223 0.130 0.000 2.309 55 L HA 0.284 4.624 4.340 0.000 0.000 0.282 55 L C 1.077 178.014 176.870 0.110 0.000 1.036 55 L CA -0.518 54.410 54.840 0.147 0.000 0.806 55 L CB 1.625 43.828 42.059 0.238 0.000 1.220 55 L HN 0.739 nan 8.230 nan 0.000 0.429 56 E N 1.207 121.470 120.200 0.106 0.000 2.150 56 E HA -0.054 4.296 4.350 0.000 0.000 0.193 56 E C 0.031 176.645 176.600 0.022 0.000 0.985 56 E CA 0.803 57.239 56.400 0.060 0.000 0.814 56 E CB 0.196 29.931 29.700 0.059 0.000 0.752 56 E HN 0.512 nan 8.360 nan 0.000 0.466 57 N N 0.280 119.007 118.700 0.044 0.000 2.314 57 N HA 0.202 4.942 4.740 0.000 0.000 0.304 57 N C -1.185 174.204 175.510 -0.201 0.000 1.073 57 N CA -0.207 52.742 53.050 -0.167 0.000 0.822 57 N CB 2.162 40.379 38.487 -0.451 0.000 1.280 57 N HN -0.161 nan 8.380 nan 0.000 0.489 58 S N 1.053 116.552 115.700 -0.335 0.000 2.537 58 S HA 0.433 4.903 4.470 0.000 0.000 0.275 58 S C -0.731 173.532 174.600 -0.562 0.000 1.272 58 S CA -0.487 57.496 58.200 -0.361 0.000 1.050 58 S CB 0.497 63.389 63.200 -0.512 0.000 0.961 58 S HN 0.352 nan 8.310 nan 0.000 0.496 59 W N 0.762 121.701 121.300 -0.602 0.000 2.781 59 W HA 0.553 5.213 4.660 0.000 0.000 0.345 59 W C -0.246 175.835 176.519 -0.729 0.000 1.085 59 W CA -0.647 56.277 57.345 -0.702 0.000 1.198 59 W CB 1.269 30.140 29.460 -0.982 0.000 1.423 59 W HN 0.311 nan 8.180 nan 0.000 0.532 60 T N 2.480 117.013 114.554 -0.035 0.000 2.879 60 T HA 0.427 4.777 4.350 0.000 0.000 0.290 60 T C -1.149 173.742 174.700 0.319 0.000 0.993 60 T CA -0.617 61.534 62.100 0.084 0.000 0.975 60 T CB 0.480 69.405 68.868 0.096 0.000 0.981 60 T HN -0.044 nan 8.240 nan 0.000 0.439 61 F N 2.601 122.851 119.950 0.501 0.000 2.427 61 F HA 0.566 5.093 4.527 0.000 0.000 0.352 61 F C -0.246 175.827 175.800 0.456 0.000 1.100 61 F CA -0.704 57.700 58.000 0.673 0.000 1.191 61 F CB 0.570 40.050 39.000 0.800 0.000 1.128 61 F HN 0.507 nan 8.300 nan 0.000 0.533 62 W N 4.356 126.130 121.300 0.791 0.000 2.902 62 W HA 0.656 5.316 4.660 0.000 0.000 0.346 62 W C -1.125 175.865 176.519 0.785 0.000 1.139 62 W CA -1.281 56.390 57.345 0.544 0.000 1.139 62 W CB 1.128 30.658 29.460 0.118 0.000 1.439 62 W HN 0.292 nan 8.180 nan 0.000 0.558 63 F N 0.309 120.608 119.950 0.581 0.000 2.591 63 F HA 0.712 5.239 4.527 0.000 0.000 0.309 63 F C -1.341 174.620 175.800 0.269 0.000 1.098 63 F CA -1.215 57.046 58.000 0.436 0.000 0.937 63 F CB 1.727 40.862 39.000 0.224 0.000 1.250 63 F HN 0.148 nan 8.300 nan 0.000 0.447 64 D N 1.291 121.815 120.400 0.206 0.000 2.457 64 D HA 0.550 5.190 4.640 0.000 0.000 0.240 64 D C -0.912 175.465 176.300 0.128 0.000 1.041 64 D CA -0.050 53.940 54.000 -0.017 0.000 0.861 64 D CB 2.597 43.352 40.800 -0.076 0.000 1.394 64 D HN 0.887 nan 8.370 nan 0.000 0.473 65 T N -0.510 114.081 114.554 0.061 0.000 2.940 65 T HA 0.559 4.909 4.350 0.000 0.000 0.288 65 T C -2.000 172.720 174.700 0.034 0.000 1.033 65 T CA -1.583 60.578 62.100 0.102 0.000 1.033 65 T CB 2.101 71.053 68.868 0.139 0.000 1.079 65 T HN 0.094 nan 8.240 nan 0.000 0.496 66 P HA 0.053 nan 4.420 nan 0.000 0.220 66 P C 1.584 178.893 177.300 0.016 0.000 1.152 66 P CA 0.971 64.090 63.100 0.032 0.000 0.812 66 P CB -0.313 31.411 31.700 0.040 0.000 0.792 67 A N 1.060 123.891 122.820 0.018 0.000 1.858 67 A HA -0.096 4.224 4.320 0.000 0.000 0.216 67 A C 2.496 180.076 177.584 -0.007 0.000 1.190 67 A CA 2.460 54.504 52.037 0.010 0.000 0.617 67 A CB -1.645 17.366 19.000 0.017 0.000 0.827 67 A HN 0.208 nan 8.150 nan 0.000 0.443 68 A N -0.741 122.067 122.820 -0.020 0.000 1.969 68 A HA -0.122 4.198 4.320 0.000 0.000 0.218 68 A C 2.109 179.643 177.584 -0.083 0.000 1.169 68 A CA 1.708 53.713 52.037 -0.054 0.000 0.635 68 A CB -0.370 18.583 19.000 -0.079 0.000 0.810 68 A HN 0.520 nan 8.150 nan 0.000 0.445 69 K N 0.190 120.541 120.400 -0.082 0.000 2.155 69 K HA -0.080 4.240 4.320 0.000 0.000 0.203 69 K C 2.177 178.752 176.600 -0.042 0.000 1.052 69 K CA 1.383 57.602 56.287 -0.114 0.000 0.948 69 K CB -0.100 32.345 32.500 -0.091 0.000 0.728 69 K HN 0.665 nan 8.250 nan 0.000 0.448 70 S N 0.245 115.936 115.700 -0.014 0.000 2.527 70 S HA 0.011 4.481 4.470 0.000 0.000 0.222 70 S C 1.714 176.316 174.600 0.004 0.000 0.985 70 S CA 0.640 58.847 58.200 0.011 0.000 0.921 70 S CB 0.245 63.455 63.200 0.016 0.000 0.772 70 S HN 0.151 nan 8.310 nan 0.000 0.529 71 K N 0.977 121.369 120.400 -0.014 0.000 2.399 71 K HA 0.144 4.464 4.320 0.000 0.000 0.196 71 K C 0.582 177.167 176.600 -0.025 0.000 1.117 71 K CA -0.152 56.126 56.287 -0.015 0.000 0.965 71 K CB 0.277 32.766 32.500 -0.019 0.000 0.983 71 K HN 0.676 nan 8.250 nan 0.000 0.531 72 Q N -0.090 119.682 119.800 -0.047 0.000 2.315 72 Q HA 0.078 4.418 4.340 0.000 0.000 0.289 72 Q C 0.453 176.433 176.000 -0.033 0.000 1.044 72 Q CA 0.320 56.083 55.803 -0.067 0.000 0.920 72 Q CB 1.376 30.032 28.738 -0.136 0.000 1.214 72 Q HN 0.091 nan 8.270 nan 0.000 0.392 73 A N 2.888 125.690 122.820 -0.030 0.000 2.021 73 A HA 0.333 4.653 4.320 0.000 0.000 0.216 73 A C 0.793 178.380 177.584 0.005 0.000 1.163 73 A CA 0.928 52.960 52.037 -0.008 0.000 0.676 73 A CB 0.119 19.112 19.000 -0.011 0.000 0.818 73 A HN 0.912 nan 8.150 nan 0.000 0.453 74 A N -1.373 121.441 122.820 -0.010 0.000 2.455 74 A HA 0.485 4.805 4.320 0.000 0.000 0.300 74 A C -0.527 177.060 177.584 0.004 0.000 1.040 74 A CA -0.541 51.507 52.037 0.019 0.000 0.697 74 A CB 0.382 19.387 19.000 0.008 0.000 1.265 74 A HN 0.564 nan 8.150 nan 0.000 0.407 75 W N 2.685 123.932 121.300 -0.089 0.000 2.343 75 W HA 0.288 4.948 4.660 0.000 0.000 0.337 75 W C 0.908 177.334 176.519 -0.156 0.000 1.320 75 W CA 2.376 59.642 57.345 -0.131 0.000 1.290 75 W CB 0.159 29.507 29.460 -0.186 0.000 1.206 75 W HN 1.895 nan 8.180 nan 0.000 0.565 76 G N 2.948 110.945 108.800 -1.338 0.000 2.168 76 G HA2 -0.404 3.556 3.960 0.000 0.000 0.263 76 G HA3 -0.404 3.556 3.960 0.000 0.000 0.263 76 G C 1.116 175.721 174.900 -0.492 0.000 0.977 76 G CA 0.892 45.371 45.100 -1.034 0.000 0.659 76 G HN 1.043 nan 8.290 nan 0.000 0.533 77 S N -0.159 115.329 115.700 -0.353 0.000 2.469 77 S HA 0.069 4.540 4.470 0.000 0.000 0.238 77 S C 2.004 176.486 174.600 -0.196 0.000 0.998 77 S CA 1.705 59.784 58.200 -0.202 0.000 0.957 77 S CB -0.181 62.940 63.200 -0.132 0.000 0.764 77 S HN 1.676 nan 8.310 nan 0.000 0.514 78 S N -0.321 115.221 115.700 -0.264 0.000 2.650 78 S HA 0.408 4.878 4.470 0.000 0.000 0.240 78 S C 0.154 174.580 174.600 -0.289 0.000 1.007 78 S CA -0.710 57.353 58.200 -0.229 0.000 0.984 78 S CB -0.370 62.709 63.200 -0.203 0.000 0.910 78 S HN 0.503 nan 8.310 nan 0.000 0.509 79 M N 2.612 122.028 119.600 -0.307 0.000 2.185 79 M HA 0.378 4.858 4.480 0.000 0.000 0.357 79 M C -0.661 175.555 176.300 -0.140 0.000 1.260 79 M CA -0.041 55.087 55.300 -0.286 0.000 1.124 79 M CB 0.604 33.003 32.600 -0.335 0.000 1.600 79 M HN 0.180 nan 8.290 nan 0.000 0.467 80 R N 5.740 126.082 120.500 -0.263 0.000 2.534 80 R HA 0.538 4.878 4.340 0.000 0.000 0.301 80 R C -2.550 173.706 176.300 -0.074 0.000 0.961 80 R CA -1.677 54.313 56.100 -0.183 0.000 0.871 80 R CB 1.581 31.689 30.300 -0.321 0.000 1.170 80 R HN 0.432 nan 8.270 nan 0.000 0.446 81 P HA 0.031 nan 4.420 nan 0.000 0.271 81 P C 0.006 177.242 177.300 -0.106 0.000 1.216 81 P CA -0.134 62.555 63.100 -0.684 0.000 0.771 81 P CB 0.829 31.882 31.700 -1.078 0.000 0.864 82 I N 2.226 122.868 120.570 0.119 0.000 2.556 82 I HA 0.138 4.308 4.170 0.000 0.000 0.251 82 I C 0.640 176.958 176.117 0.336 0.000 1.105 82 I CA 0.548 62.026 61.300 0.296 0.000 1.436 82 I CB -1.138 37.111 38.000 0.415 0.000 1.139 82 I HN 0.377 nan 8.210 nan 0.000 0.438 83 Y N -0.668 119.747 120.300 0.191 0.000 2.457 83 Y HA 0.313 4.863 4.550 0.000 0.000 0.322 83 Y C -0.997 175.061 175.900 0.264 0.000 1.218 83 Y CA -0.962 57.284 58.100 0.244 0.000 1.116 83 Y CB 1.003 39.677 38.460 0.358 0.000 1.335 83 Y HN -0.214 nan 8.280 nan 0.000 0.452 84 T N 7.265 121.827 114.554 0.014 0.000 2.770 84 T HA 0.623 4.973 4.350 0.000 0.000 0.283 84 T C -1.163 173.552 174.700 0.025 0.000 0.988 84 T CA -0.351 61.735 62.100 -0.024 0.000 0.957 84 T CB -0.022 68.773 68.868 -0.121 0.000 0.930 84 T HN 0.400 nan 8.240 nan 0.000 0.443 85 F N 0.193 120.267 119.950 0.206 0.000 2.532 85 F HA 0.780 5.307 4.527 0.000 0.000 0.321 85 F C 0.481 176.393 175.800 0.186 0.000 1.089 85 F CA -1.101 57.060 58.000 0.269 0.000 0.926 85 F CB 1.584 40.865 39.000 0.467 0.000 1.168 85 F HN 0.359 nan 8.300 nan 0.000 0.459 86 S N 0.024 115.906 115.700 0.303 0.000 2.733 86 S HA 0.191 4.661 4.470 0.000 0.000 0.247 86 S C 0.101 174.842 174.600 0.236 0.000 1.043 86 S CA 0.297 58.600 58.200 0.172 0.000 1.066 86 S CB 0.234 63.455 63.200 0.035 0.000 1.045 86 S HN 0.966 nan 8.310 nan 0.000 0.586 87 T N -2.293 112.458 114.554 0.329 0.000 2.883 87 T HA 0.549 4.899 4.350 0.000 0.000 0.296 87 T C 1.023 175.888 174.700 0.274 0.000 1.117 87 T CA -0.604 61.657 62.100 0.268 0.000 1.006 87 T CB 1.199 70.203 68.868 0.227 0.000 1.191 87 T HN -0.246 nan 8.240 nan 0.000 0.508 88 V N 1.124 121.162 119.914 0.207 0.000 2.407 88 V HA -0.111 4.009 4.120 0.000 0.000 0.248 88 V C 2.585 178.826 176.094 0.245 0.000 1.055 88 V CA 2.143 64.527 62.300 0.140 0.000 1.049 88 V CB -1.011 30.865 31.823 0.087 0.000 0.662 88 V HN 0.908 nan 8.190 nan 0.000 0.455 89 E N 0.136 120.489 120.200 0.256 0.000 2.047 89 E HA -0.178 4.172 4.350 0.000 0.000 0.191 89 E C 2.226 178.977 176.600 0.251 0.000 0.987 89 E CA 1.252 57.810 56.400 0.264 0.000 0.799 89 E CB -0.263 29.567 29.700 0.216 0.000 0.752 89 E HN 0.648 nan 8.360 nan 0.000 0.449 90 E N -0.299 120.062 120.200 0.268 0.000 2.153 90 E HA -0.182 4.168 4.350 0.000 0.000 0.194 90 E C 1.796 178.485 176.600 0.148 0.000 0.988 90 E CA 0.727 57.321 56.400 0.324 0.000 0.811 90 E CB -0.207 29.791 29.700 0.497 0.000 0.746 90 E HN 0.232 nan 8.360 nan 0.000 0.466 91 F N 0.052 119.897 119.950 -0.175 0.000 2.075 91 F HA -0.198 4.329 4.527 0.000 0.000 0.297 91 F C 1.635 177.183 175.800 -0.421 0.000 1.113 91 F CA 1.623 59.183 58.000 -0.734 0.000 1.218 91 F CB -0.465 37.990 39.000 -0.908 0.000 0.984 91 F HN 0.007 nan 8.300 nan 0.000 0.472 92 W N -0.264 120.919 121.300 -0.195 0.000 2.436 92 W HA -0.053 4.607 4.660 0.000 0.000 0.284 92 W C 2.980 179.387 176.519 -0.187 0.000 1.225 92 W CA 0.922 58.137 57.345 -0.216 0.000 1.271 92 W CB -0.748 28.712 29.460 -0.001 0.000 1.114 92 W HN -0.014 nan 8.180 nan 0.000 0.559 93 S N 0.633 116.385 115.700 0.086 0.000 2.359 93 S HA -0.249 4.221 4.470 0.000 0.000 0.223 93 S C 1.756 176.260 174.600 -0.160 0.000 1.039 93 S CA 1.863 60.066 58.200 0.005 0.000 1.042 93 S CB -0.452 62.782 63.200 0.056 0.000 0.915 93 S HN 0.175 nan 8.310 nan 0.000 0.439 94 I N -0.079 120.268 120.570 -0.372 0.000 2.339 94 I HA 0.045 4.215 4.170 0.000 0.000 0.245 94 I C 1.831 177.762 176.117 -0.309 0.000 1.096 94 I CA 1.128 62.136 61.300 -0.486 0.000 1.408 94 I CB -0.738 36.751 38.000 -0.851 0.000 1.092 94 I HN 0.396 nan 8.210 nan 0.000 0.423 95 Y N 1.672 121.676 120.300 -0.492 0.000 2.241 95 Y HA -0.297 4.253 4.550 0.000 0.000 0.286 95 Y C 2.213 178.066 175.900 -0.078 0.000 1.166 95 Y CA 1.926 59.743 58.100 -0.472 0.000 1.203 95 Y CB -0.581 37.264 38.460 -1.025 0.000 0.977 95 Y HN 0.299 nan 8.280 nan 0.000 0.529 96 N N 0.072 118.755 118.700 -0.028 0.000 2.453 96 N HA -0.126 4.614 4.740 0.000 0.000 0.183 96 N C 0.561 175.992 175.510 -0.133 0.000 1.041 96 N CA 1.014 54.067 53.050 0.005 0.000 0.900 96 N CB -0.166 38.347 38.487 0.044 0.000 0.961 96 N HN 0.471 nan 8.380 nan 0.000 0.443 97 N N 0.034 118.610 118.700 -0.206 0.000 2.159 97 N HA 0.157 4.897 4.740 0.000 0.000 0.217 97 N C 0.140 175.454 175.510 -0.328 0.000 1.223 97 N CA -0.023 52.886 53.050 -0.235 0.000 0.896 97 N CB 1.554 39.929 38.487 -0.186 0.000 1.064 97 N HN 0.326 nan 8.380 nan 0.000 0.518 98 I N -2.290 118.046 120.570 -0.390 0.000 2.846 98 I HA 0.447 4.617 4.170 0.000 0.000 0.307 98 I C -0.305 175.511 176.117 -0.502 0.000 1.053 98 I CA -0.880 60.128 61.300 -0.486 0.000 1.050 98 I CB 1.548 39.248 38.000 -0.499 0.000 1.239 98 I HN -0.158 nan 8.210 nan 0.000 0.439 99 H N 2.026 120.818 119.070 -0.463 0.000 2.848 99 H HA 0.245 4.801 4.556 0.000 0.000 0.341 99 H C -0.628 174.539 175.328 -0.267 0.000 1.060 99 H CA 0.065 55.859 56.048 -0.424 0.000 1.444 99 H CB 0.411 29.979 29.762 -0.324 0.000 1.446 99 H HN 0.575 nan 8.280 nan 0.000 0.583 100 H N 3.324 122.368 119.070 -0.045 0.000 2.570 100 H HA 0.052 4.608 4.556 0.000 0.000 0.342 100 H C -1.382 173.958 175.328 0.021 0.000 1.245 100 H CA -2.706 53.381 56.048 0.066 0.000 1.318 100 H CB 0.690 30.526 29.762 0.124 0.000 1.694 100 H HN 0.521 nan 8.280 nan 0.000 0.592 101 P HA -0.192 nan 4.420 nan 0.000 0.217 101 P C 1.490 178.791 177.300 0.001 0.000 1.151 101 P CA 1.902 65.015 63.100 0.021 0.000 0.849 101 P CB -0.197 31.486 31.700 -0.029 0.000 0.787 102 G N -1.155 107.657 108.800 0.020 0.000 2.598 102 G HA2 -0.171 3.789 3.960 0.000 0.000 0.215 102 G HA3 -0.171 3.789 3.960 0.000 0.000 0.215 102 G C 1.353 176.200 174.900 -0.087 0.000 1.131 102 G CA 0.484 45.573 45.100 -0.018 0.000 0.785 102 G HN 0.300 nan 8.290 nan 0.000 0.539 103 K N -0.785 119.526 120.400 -0.149 0.000 2.402 103 K HA 0.351 4.671 4.320 0.000 0.000 0.203 103 K C 0.399 176.790 176.600 -0.347 0.000 1.077 103 K CA -0.342 55.744 56.287 -0.336 0.000 1.051 103 K CB 0.519 32.668 32.500 -0.585 0.000 0.907 103 K HN 0.146 nan 8.250 nan 0.000 0.554 104 L N 1.835 122.957 121.223 -0.169 0.000 2.416 104 L HA 0.203 4.544 4.340 0.000 0.000 0.272 104 L C 0.485 177.314 176.870 -0.069 0.000 1.161 104 L CA -0.633 54.150 54.840 -0.096 0.000 0.845 104 L CB 0.780 42.816 42.059 -0.039 0.000 1.119 104 L HN 0.129 nan 8.230 nan 0.000 0.464 105 A N 3.646 126.440 122.820 -0.043 0.000 2.406 105 A HA 0.317 4.637 4.320 0.000 0.000 0.243 105 A C -0.013 177.573 177.584 0.004 0.000 1.082 105 A CA -0.457 51.568 52.037 -0.021 0.000 0.786 105 A CB 0.350 19.347 19.000 -0.005 0.000 1.029 105 A HN 0.445 nan 8.150 nan 0.000 0.495 106 V N 1.451 121.371 119.914 0.009 0.000 2.529 106 V HA 0.431 4.551 4.120 0.000 0.000 0.292 106 V C 1.550 177.666 176.094 0.038 0.000 1.028 106 V CA 1.689 64.003 62.300 0.024 0.000 1.074 106 V CB -0.031 31.805 31.823 0.022 0.000 0.958 106 V HN 1.904 nan 8.190 nan 0.000 0.481 107 G N 3.873 112.703 108.800 0.051 0.000 2.213 107 G HA2 -0.123 3.837 3.960 0.000 0.000 0.236 107 G HA3 -0.123 3.837 3.960 0.000 0.000 0.236 107 G C 0.457 175.402 174.900 0.076 0.000 0.991 107 G CA 0.118 45.258 45.100 0.066 0.000 0.629 107 G HN 1.468 nan 8.290 nan 0.000 0.517 108 A N 0.342 123.203 122.820 0.069 0.000 2.462 108 A HA 0.552 4.872 4.320 0.000 0.000 0.243 108 A C -0.060 177.583 177.584 0.099 0.000 1.076 108 A CA 0.590 52.682 52.037 0.093 0.000 0.773 108 A CB 0.343 19.390 19.000 0.078 0.000 1.010 108 A HN 0.287 nan 8.150 nan 0.000 0.493 109 D N 0.245 120.735 120.400 0.150 0.000 2.619 109 D HA 0.592 5.232 4.640 0.000 0.000 0.241 109 D C -1.465 175.006 176.300 0.284 0.000 1.087 109 D CA 0.138 54.209 54.000 0.119 0.000 0.851 109 D CB 1.865 42.737 40.800 0.121 0.000 1.474 109 D HN 0.299 nan 8.370 nan 0.000 0.478 110 F N 2.194 122.097 119.950 -0.078 0.000 2.557 110 F HA 0.437 4.964 4.527 0.000 0.000 0.316 110 F C -1.988 173.908 175.800 0.160 0.000 1.141 110 F CA -1.052 57.039 58.000 0.152 0.000 0.922 110 F CB 0.837 39.877 39.000 0.066 0.000 1.194 110 F HN 0.166 nan 8.300 nan 0.000 0.443 111 Y N 4.223 124.833 120.300 0.518 0.000 2.446 111 Y HA 0.545 5.095 4.550 0.000 0.000 0.345 111 Y C -0.372 175.948 175.900 0.700 0.000 0.984 111 Y CA -1.037 57.365 58.100 0.504 0.000 1.058 111 Y CB 1.924 40.541 38.460 0.262 0.000 1.220 111 Y HN 0.756 nan 8.280 nan 0.000 0.455 112 C N 5.496 125.283 119.300 0.810 0.000 2.386 112 C HA 0.733 5.194 4.460 0.000 0.000 0.318 112 C C -1.483 173.894 174.990 0.644 0.000 1.128 112 C CA -0.812 58.526 59.018 0.534 0.000 1.438 112 C CB -1.821 25.955 27.740 0.061 0.000 1.987 112 C HN 0.646 nan 8.230 nan 0.000 0.426 113 F N 3.599 123.805 119.950 0.427 0.000 2.546 113 F HA 0.519 5.046 4.527 0.000 0.000 0.320 113 F C 0.599 176.520 175.800 0.201 0.000 1.076 113 F CA -0.815 57.385 58.000 0.333 0.000 0.928 113 F CB 1.424 40.494 39.000 0.118 0.000 1.189 113 F HN 0.418 nan 8.300 nan 0.000 0.465 114 K N 1.235 121.582 120.400 -0.089 0.000 2.569 114 K HA -0.123 4.197 4.320 0.000 0.000 0.280 114 K C 1.089 177.628 176.600 -0.101 0.000 0.984 114 K CA 0.623 56.613 56.287 -0.496 0.000 1.064 114 K CB 0.150 32.303 32.500 -0.577 0.000 0.866 114 K HN 0.845 nan 8.250 nan 0.000 0.492 115 H N 1.324 120.251 119.070 -0.238 0.000 2.521 115 H HA -0.018 4.538 4.556 0.000 0.000 0.286 115 H C 1.541 176.871 175.328 0.003 0.000 1.034 115 H CA 1.416 57.419 56.048 -0.075 0.000 1.278 115 H CB 0.218 29.895 29.762 -0.142 0.000 1.386 115 H HN 0.562 nan 8.280 nan 0.000 0.567 116 K N 1.591 121.695 120.400 -0.493 0.000 2.393 116 K HA 0.331 4.651 4.320 0.000 0.000 0.193 116 K C 0.480 176.998 176.600 -0.137 0.000 1.026 116 K CA 0.604 56.634 56.287 -0.428 0.000 1.064 116 K CB -0.175 32.078 32.500 -0.412 0.000 0.833 116 K HN 0.468 nan 8.250 nan 0.000 0.521 117 I N 1.475 122.024 120.570 -0.036 0.000 2.377 117 I HA 0.253 4.423 4.170 0.000 0.000 0.293 117 I C -0.303 175.807 176.117 -0.011 0.000 0.987 117 I CA -0.925 60.394 61.300 0.031 0.000 1.185 117 I CB 2.087 40.173 38.000 0.144 0.000 1.341 117 I HN 0.191 nan 8.210 nan 0.000 0.455 118 E N 7.267 127.386 120.200 -0.136 0.000 2.259 118 E HA 0.223 4.574 4.350 0.000 0.000 0.281 118 E C -2.141 174.061 176.600 -0.663 0.000 1.027 118 E CA -1.684 54.433 56.400 -0.471 0.000 0.838 118 E CB 1.090 30.597 29.700 -0.322 0.000 1.066 118 E HN 0.297 nan 8.360 nan 0.000 0.401 119 P HA 0.100 nan 4.420 nan 0.000 0.225 119 P C -1.320 175.458 177.300 -0.870 0.000 1.813 119 P CA 0.004 62.190 63.100 -1.523 0.000 1.013 119 P CB -0.099 30.009 31.700 -2.654 0.000 1.961 120 K N -0.181 120.041 120.400 -0.297 0.000 2.385 120 K HA 0.345 4.665 4.320 0.000 0.000 0.248 120 K C 0.310 177.072 176.600 0.270 0.000 0.955 120 K CA -0.811 55.478 56.287 0.002 0.000 0.816 120 K CB 1.104 33.587 32.500 -0.029 0.000 1.250 120 K HN -0.086 nan 8.250 nan 0.000 0.434 121 W N 1.988 123.304 121.300 0.026 0.000 2.350 121 W HA -0.140 4.520 4.660 0.000 0.000 0.289 121 W C 1.297 177.782 176.519 -0.055 0.000 1.215 121 W CA 1.286 58.506 57.345 -0.208 0.000 1.236 121 W CB -0.304 28.976 29.460 -0.300 0.000 1.130 121 W HN 0.698 nan 8.180 nan 0.000 0.541 122 E N 0.278 120.592 120.200 0.191 0.000 2.463 122 E HA 0.008 4.358 4.350 0.000 0.000 0.193 122 E C -0.405 176.246 176.600 0.085 0.000 1.041 122 E CA -0.037 56.436 56.400 0.122 0.000 0.879 122 E CB -0.670 29.087 29.700 0.094 0.000 0.997 122 E HN 0.155 nan 8.360 nan 0.000 0.478 123 D N 2.156 122.613 120.400 0.095 0.000 2.399 123 D HA 0.025 4.665 4.640 0.000 0.000 0.241 123 D C -1.585 174.765 176.300 0.084 0.000 1.133 123 D CA -1.637 52.402 54.000 0.065 0.000 0.890 123 D CB 1.504 42.340 40.800 0.060 0.000 1.201 123 D HN -0.221 nan 8.370 nan 0.000 0.432 124 P HA 0.037 nan 4.420 nan 0.000 0.225 124 P C 0.938 178.272 177.300 0.056 0.000 1.156 124 P CA 0.792 63.921 63.100 0.048 0.000 0.787 124 P CB 0.159 31.875 31.700 0.027 0.000 0.802 125 I N -1.968 118.642 120.570 0.067 0.000 2.876 125 I HA -0.107 4.063 4.170 0.000 0.000 0.264 125 I C 1.819 178.011 176.117 0.126 0.000 1.204 125 I CA 0.789 62.133 61.300 0.074 0.000 1.485 125 I CB -0.399 37.638 38.000 0.062 0.000 1.103 125 I HN -0.000 nan 8.210 nan 0.000 0.446 126 C N 0.511 119.921 119.300 0.184 0.000 2.551 126 C HA 0.223 4.683 4.460 0.000 0.000 0.277 126 C C 3.106 178.256 174.990 0.267 0.000 1.349 126 C CA 0.496 59.701 59.018 0.312 0.000 1.750 126 C CB -0.589 27.413 27.740 0.437 0.000 2.058 126 C HN 0.552 nan 8.230 nan 0.000 0.518 127 A N 2.492 125.411 122.820 0.165 0.000 1.986 127 A HA -0.215 4.105 4.320 0.000 0.000 0.220 127 A C 1.790 179.408 177.584 0.056 0.000 1.171 127 A CA 2.291 54.397 52.037 0.115 0.000 0.640 127 A CB -0.549 18.495 19.000 0.074 0.000 0.811 127 A HN 0.759 nan 8.150 nan 0.000 0.451 128 N N -0.214 118.500 118.700 0.023 0.000 2.268 128 N HA 0.203 4.943 4.740 0.000 0.000 0.204 128 N C 0.648 176.077 175.510 -0.136 0.000 1.124 128 N CA 0.790 53.809 53.050 -0.053 0.000 0.838 128 N CB -0.223 38.241 38.487 -0.039 0.000 0.994 128 N HN 0.288 nan 8.380 nan 0.000 0.489 129 G N -1.235 107.498 108.800 -0.112 0.000 2.782 129 G HA2 0.701 4.661 3.960 0.000 0.000 0.201 129 G HA3 0.701 4.661 3.960 0.000 0.000 0.201 129 G C -0.232 174.277 174.900 -0.653 0.000 1.374 129 G CA -0.197 44.760 45.100 -0.238 0.000 1.039 129 G HN 0.452 nan 8.290 nan 0.000 0.576 130 G N -1.416 106.803 108.800 -0.967 0.000 2.500 130 G HA2 0.589 4.550 3.960 0.000 0.000 0.299 130 G HA3 0.589 4.550 3.960 0.000 0.000 0.299 130 G C -1.619 172.378 174.900 -1.505 0.000 1.242 130 G CA -0.156 43.865 45.100 -1.799 0.000 0.859 130 G HN 0.984 nan 8.290 nan 0.000 0.481 131 K N -1.126 118.306 120.400 -1.613 0.000 2.525 131 K HA 0.542 4.862 4.320 0.000 0.000 0.254 131 K C -1.953 174.308 176.600 -0.566 0.000 0.934 131 K CA -0.937 54.888 56.287 -0.772 0.000 0.802 131 K CB 1.961 34.168 32.500 -0.489 0.000 1.295 131 K HN 0.468 nan 8.250 nan 0.000 0.433 132 W N 1.581 122.934 121.300 0.088 0.000 2.376 132 W HA 0.418 5.078 4.660 0.000 0.000 0.322 132 W C -0.380 176.358 176.519 0.364 0.000 1.160 132 W CA -0.211 57.320 57.345 0.311 0.000 1.218 132 W CB 2.259 31.991 29.460 0.452 0.000 1.205 132 W HN 0.425 nan 8.180 nan 0.000 0.559 133 T N 2.319 117.259 114.554 0.644 0.000 2.928 133 T HA 0.633 4.983 4.350 0.000 0.000 0.296 133 T C -0.702 174.189 174.700 0.318 0.000 1.000 133 T CA -0.603 61.787 62.100 0.484 0.000 0.989 133 T CB 1.180 70.226 68.868 0.296 0.000 1.005 133 T HN 0.472 nan 8.240 nan 0.000 0.442 134 A N 3.892 126.808 122.820 0.159 0.000 2.317 134 A HA 0.784 5.105 4.320 0.000 0.000 0.327 134 A C -0.243 177.280 177.584 -0.102 0.000 1.178 134 A CA -0.895 50.916 52.037 -0.376 0.000 0.817 134 A CB 0.631 19.030 19.000 -1.001 0.000 1.189 134 A HN 0.761 nan 8.150 nan 0.000 0.489 135 N N 0.946 119.563 118.700 -0.139 0.000 2.399 135 N HA 0.572 5.312 4.740 0.000 0.000 0.295 135 N C -1.668 173.668 175.510 -0.290 0.000 1.048 135 N CA 0.091 53.124 53.050 -0.028 0.000 0.886 135 N CB 1.509 40.038 38.487 0.069 0.000 1.185 135 N HN 0.604 nan 8.380 nan 0.000 0.487 136 Y N -0.055 120.331 120.300 0.144 0.000 2.545 136 Y HA 0.415 4.965 4.550 0.000 0.000 0.348 136 Y C -2.143 173.813 175.900 0.094 0.000 1.002 136 Y CA -2.044 56.133 58.100 0.129 0.000 1.039 136 Y CB 1.797 40.326 38.460 0.114 0.000 1.271 136 Y HN 0.375 nan 8.280 nan 0.000 0.467 137 P HA 0.054 nan 4.420 nan 0.000 0.271 137 P C -0.843 176.543 177.300 0.143 0.000 1.218 137 P CA -0.570 62.621 63.100 0.153 0.000 0.780 137 P CB 0.628 32.403 31.700 0.125 0.000 0.901 138 K N 2.099 122.558 120.400 0.099 0.000 2.530 138 K HA 0.169 4.489 4.320 0.000 0.000 0.280 138 K C 1.342 177.981 176.600 0.064 0.000 1.004 138 K CA 1.712 58.043 56.287 0.073 0.000 1.071 138 K CB -1.203 31.328 32.500 0.051 0.000 0.876 138 K HN 0.740 nan 8.250 nan 0.000 0.487 139 G N 3.597 112.426 108.800 0.049 0.000 2.159 139 G HA2 -0.289 3.671 3.960 0.000 0.000 0.256 139 G HA3 -0.289 3.671 3.960 0.000 0.000 0.256 139 G C 0.192 175.114 174.900 0.037 0.000 0.977 139 G CA 0.642 45.761 45.100 0.032 0.000 0.652 139 G HN 0.587 nan 8.290 nan 0.000 0.531 140 K N 0.188 120.620 120.400 0.054 0.000 2.792 140 K HA 0.315 4.635 4.320 0.000 0.000 0.207 140 K C 1.405 177.986 176.600 -0.031 0.000 1.103 140 K CA 0.553 56.869 56.287 0.048 0.000 1.048 140 K CB 0.728 33.289 32.500 0.102 0.000 0.777 140 K HN 0.432 nan 8.250 nan 0.000 0.468 141 S N -1.319 114.326 115.700 -0.091 0.000 2.540 141 S HA 0.032 4.502 4.470 0.000 0.000 0.222 141 S C 0.949 175.465 174.600 -0.140 0.000 1.008 141 S CA 0.012 58.027 58.200 -0.309 0.000 0.939 141 S CB 0.205 63.265 63.200 -0.233 0.000 0.865 141 S HN 0.044 nan 8.310 nan 0.000 0.499 142 D N 2.836 123.228 120.400 -0.012 0.000 2.133 142 D HA -0.075 4.565 4.640 0.000 0.000 0.195 142 D C 1.731 178.080 176.300 0.082 0.000 0.997 142 D CA 1.928 55.999 54.000 0.119 0.000 0.840 142 D CB -0.589 40.292 40.800 0.136 0.000 0.947 142 D HN 0.449 nan 8.370 nan 0.000 0.452 143 T N -0.620 113.882 114.554 -0.087 0.000 2.896 143 T HA -0.014 4.336 4.350 0.000 0.000 0.263 143 T C 2.065 176.460 174.700 -0.509 0.000 1.050 143 T CA 0.865 62.784 62.100 -0.300 0.000 1.140 143 T CB -0.061 68.612 68.868 -0.326 0.000 0.877 143 T HN 0.013 nan 8.240 nan 0.000 0.457 144 S N 0.461 115.981 115.700 -0.300 0.000 2.402 144 S HA -0.054 4.416 4.470 0.000 0.000 0.229 144 S C 1.576 176.250 174.600 0.124 0.000 1.021 144 S CA 0.485 58.604 58.200 -0.134 0.000 0.974 144 S CB -0.329 62.711 63.200 -0.266 0.000 0.800 144 S HN 0.649 nan 8.310 nan 0.000 0.484 145 W N 2.114 123.368 121.300 -0.076 0.000 2.354 145 W HA -0.181 4.479 4.660 0.000 0.000 0.315 145 W C 1.910 178.462 176.519 0.055 0.000 1.206 145 W CA 0.794 58.169 57.345 0.050 0.000 1.290 145 W CB -0.368 29.133 29.460 0.068 0.000 1.152 145 W HN 0.303 nan 8.180 nan 0.000 0.489 146 L N 0.963 122.170 121.223 -0.028 0.000 2.013 146 L HA -0.296 4.044 4.340 0.000 0.000 0.212 146 L C 2.384 179.225 176.870 -0.048 0.000 1.073 146 L CA 2.055 56.799 54.840 -0.161 0.000 0.753 146 L CB -1.631 40.419 42.059 -0.016 0.000 0.890 146 L HN 0.021 nan 8.230 nan 0.000 0.432 147 Y N -0.336 119.939 120.300 -0.042 0.000 2.352 147 Y HA -0.125 4.425 4.550 0.000 0.000 0.292 147 Y C 2.677 178.559 175.900 -0.029 0.000 1.136 147 Y CA 1.322 59.401 58.100 -0.035 0.000 1.227 147 Y CB -1.554 36.941 38.460 0.059 0.000 0.991 147 Y HN 0.252 nan 8.280 nan 0.000 0.545 148 T N 0.177 114.858 114.554 0.211 0.000 2.896 148 T HA -0.046 4.305 4.350 0.000 0.000 0.263 148 T C 2.202 176.825 174.700 -0.129 0.000 1.050 148 T CA 0.729 62.983 62.100 0.257 0.000 1.140 148 T CB -0.328 68.810 68.868 0.449 0.000 0.877 148 T HN 0.190 nan 8.240 nan 0.000 0.457 149 L N 0.381 121.361 121.223 -0.406 0.000 2.072 149 L HA 0.051 4.391 4.340 0.000 0.000 0.205 149 L C 2.398 178.869 176.870 -0.665 0.000 1.079 149 L CA 0.970 55.418 54.840 -0.653 0.000 0.752 149 L CB -0.477 41.107 42.059 -0.792 0.000 0.906 149 L HN 0.239 nan 8.230 nan 0.000 0.436 150 L N -0.441 120.466 121.223 -0.527 0.000 2.056 150 L HA -0.171 4.169 4.340 0.000 0.000 0.207 150 L C 2.873 179.475 176.870 -0.447 0.000 1.078 150 L CA 1.104 55.629 54.840 -0.524 0.000 0.749 150 L CB -0.655 41.202 42.059 -0.337 0.000 0.901 150 L HN 0.236 nan 8.230 nan 0.000 0.433 151 A N -0.261 122.331 122.820 -0.381 0.000 1.902 151 A HA -0.218 4.102 4.320 0.000 0.000 0.217 151 A C 2.291 179.769 177.584 -0.178 0.000 1.181 151 A CA 1.690 53.471 52.037 -0.425 0.000 0.623 151 A CB -0.368 18.383 19.000 -0.416 0.000 0.818 151 A HN 0.325 nan 8.150 nan 0.000 0.443 152 M N -0.396 119.111 119.600 -0.155 0.000 2.098 152 M HA -0.016 4.464 4.480 0.000 0.000 0.262 152 M C 2.310 178.465 176.300 -0.241 0.000 1.072 152 M CA 1.815 57.034 55.300 -0.135 0.000 1.133 152 M CB -0.609 31.717 32.600 -0.456 0.000 1.344 152 M HN 0.656 nan 8.290 nan 0.000 0.414 153 I N -1.944 118.255 120.570 -0.618 0.000 2.614 153 I HA 0.007 4.177 4.170 0.000 0.000 0.258 153 I C 1.855 177.865 176.117 -0.179 0.000 1.189 153 I CA 1.538 62.535 61.300 -0.505 0.000 1.462 153 I CB -0.908 36.608 38.000 -0.807 0.000 1.092 153 I HN 0.205 nan 8.210 nan 0.000 0.442 154 G N 0.424 109.087 108.800 -0.230 0.000 2.985 154 G HA2 0.009 3.969 3.960 0.000 0.000 0.209 154 G HA3 0.009 3.969 3.960 0.000 0.000 0.209 154 G C 0.439 175.299 174.900 -0.066 0.000 1.165 154 G CA -0.074 44.931 45.100 -0.159 0.000 0.776 154 G HN 0.487 nan 8.290 nan 0.000 0.541 155 E N -0.340 119.868 120.200 0.013 0.000 2.297 155 E HA -0.214 4.136 4.350 0.000 0.000 0.228 155 E C 0.966 177.601 176.600 0.058 0.000 1.213 155 E CA 0.689 57.147 56.400 0.096 0.000 0.712 155 E CB -1.718 28.037 29.700 0.093 0.000 1.202 155 E HN 0.674 nan 8.360 nan 0.000 0.376 156 Q N -1.345 118.454 119.800 -0.002 0.000 2.402 156 Q HA 0.111 4.451 4.340 0.000 0.000 0.206 156 Q C 0.363 176.368 176.000 0.008 0.000 0.919 156 Q CA 0.146 55.887 55.803 -0.103 0.000 0.923 156 Q CB 0.344 28.830 28.738 -0.420 0.000 1.048 156 Q HN 0.190 nan 8.270 nan 0.000 0.515 157 F N 1.447 121.502 119.950 0.175 0.000 2.443 157 F HA -0.019 4.508 4.527 0.000 0.000 0.353 157 F C 1.335 177.194 175.800 0.099 0.000 1.101 157 F CA -0.103 58.015 58.000 0.195 0.000 1.226 157 F CB 0.682 39.782 39.000 0.167 0.000 1.140 157 F HN -0.074 nan 8.300 nan 0.000 0.557 158 D N 0.369 120.921 120.400 0.253 0.000 2.097 158 D HA -0.179 4.461 4.640 0.000 0.000 0.195 158 D C 1.232 177.508 176.300 -0.039 0.000 0.989 158 D CA 1.686 55.723 54.000 0.061 0.000 0.827 158 D CB -0.091 40.726 40.800 0.028 0.000 0.966 158 D HN 0.536 nan 8.370 nan 0.000 0.456 159 H N -0.381 118.771 119.070 0.136 0.000 2.524 159 H HA 0.278 4.834 4.556 0.000 0.000 0.297 159 H C 1.502 176.879 175.328 0.082 0.000 1.115 159 H CA -0.072 56.023 56.048 0.078 0.000 1.027 159 H CB 0.233 30.017 29.762 0.036 0.000 1.591 159 H HN 0.073 nan 8.280 nan 0.000 0.543 160 G N 0.328 109.249 108.800 0.202 0.000 2.527 160 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 160 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 160 G C 1.122 176.088 174.900 0.111 0.000 1.117 160 G CA 0.290 45.504 45.100 0.189 0.000 0.759 160 G HN 0.283 nan 8.290 nan 0.000 0.556 161 D N 0.201 120.654 120.400 0.089 0.000 2.347 161 D HA 0.010 4.650 4.640 0.000 0.000 0.215 161 D C 2.020 178.344 176.300 0.039 0.000 0.976 161 D CA 0.406 54.436 54.000 0.051 0.000 0.884 161 D CB 0.177 41.002 40.800 0.041 0.000 0.915 161 D HN 0.210 nan 8.370 nan 0.000 0.526 162 E N -0.182 120.051 120.200 0.055 0.000 2.474 162 E HA 0.118 4.468 4.350 0.000 0.000 0.194 162 E C 0.675 177.291 176.600 0.026 0.000 1.041 162 E CA -0.106 56.317 56.400 0.038 0.000 0.874 162 E CB 0.741 30.463 29.700 0.037 0.000 0.914 162 E HN 0.363 nan 8.360 nan 0.000 0.498 163 I N 0.284 120.859 120.570 0.008 0.000 2.428 163 I HA -0.006 4.164 4.170 0.000 0.000 0.289 163 I C 0.986 177.094 176.117 -0.015 0.000 1.019 163 I CA -0.428 60.861 61.300 -0.019 0.000 1.351 163 I CB 1.284 39.247 38.000 -0.062 0.000 1.412 163 I HN -0.022 nan 8.210 nan 0.000 0.513 164 C N 3.718 122.999 119.300 -0.032 0.000 2.480 164 C HA 0.542 5.002 4.460 0.000 0.000 0.304 164 C C 1.051 175.831 174.990 -0.350 0.000 1.399 164 C CA 0.396 59.374 59.018 -0.067 0.000 1.900 164 C CB -0.103 27.725 27.740 0.147 0.000 2.194 164 C HN 0.979 nan 8.230 nan 0.000 0.550 165 G N -0.725 107.639 108.800 -0.725 0.000 2.325 165 G HA2 0.579 4.539 3.960 0.000 0.000 0.295 165 G HA3 0.579 4.539 3.960 0.000 0.000 0.295 165 G C -2.140 172.282 174.900 -0.797 0.000 1.274 165 G CA 0.341 44.884 45.100 -0.928 0.000 0.857 165 G HN 0.669 nan 8.290 nan 0.000 0.499 166 A N -1.530 121.062 122.820 -0.379 0.000 2.469 166 A HA 0.967 5.287 4.320 0.000 0.000 0.299 166 A C -1.117 176.726 177.584 0.432 0.000 1.098 166 A CA -0.395 51.688 52.037 0.076 0.000 0.737 166 A CB 2.022 21.089 19.000 0.111 0.000 1.312 166 A HN 2.102 nan 8.150 nan 0.000 0.414 167 V N 0.649 120.785 119.914 0.370 0.000 3.078 167 V HA 0.805 4.925 4.120 0.000 0.000 0.311 167 V C -1.443 174.598 176.094 -0.089 0.000 1.138 167 V CA -0.517 61.808 62.300 0.042 0.000 1.007 167 V CB 2.106 33.701 31.823 -0.380 0.000 1.045 167 V HN 1.431 nan 8.190 nan 0.000 0.432 168 V N 4.853 124.465 119.914 -0.503 0.000 2.531 168 V HA 0.648 4.768 4.120 0.000 0.000 0.301 168 V C -0.849 175.097 176.094 -0.246 0.000 1.034 168 V CA -0.464 61.559 62.300 -0.462 0.000 0.865 168 V CB 2.002 33.202 31.823 -1.038 0.000 0.995 168 V HN 1.064 nan 8.190 nan 0.000 0.424 169 N N 5.045 123.702 118.700 -0.072 0.000 2.476 169 N HA 0.563 5.303 4.740 0.000 0.000 0.257 169 N C -0.997 174.531 175.510 0.030 0.000 0.970 169 N CA -0.487 52.567 53.050 0.007 0.000 0.938 169 N CB 2.102 40.638 38.487 0.081 0.000 1.144 169 N HN 0.437 nan 8.380 nan 0.000 0.500 170 V N 3.160 123.088 119.914 0.023 0.000 2.407 170 V HA 0.474 4.594 4.120 0.000 0.000 0.278 170 V C 0.315 176.438 176.094 0.049 0.000 1.037 170 V CA -0.379 61.939 62.300 0.031 0.000 0.900 170 V CB 0.471 32.301 31.823 0.011 0.000 0.983 170 V HN 0.639 nan 8.190 nan 0.000 0.459 171 R N 2.863 123.397 120.500 0.057 0.000 3.076 171 R HA 0.552 4.892 4.340 0.000 0.000 0.239 171 R C 1.441 177.771 176.300 0.050 0.000 1.392 171 R CA -0.227 55.908 56.100 0.059 0.000 1.044 171 R CB 0.298 30.641 30.300 0.072 0.000 1.389 171 R HN 0.618 nan 8.270 nan 0.000 0.498 172 G N 0.418 109.247 108.800 0.049 0.000 2.459 172 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 172 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 172 G C 0.674 175.597 174.900 0.039 0.000 1.183 172 G CA 0.624 45.748 45.100 0.039 0.000 0.776 172 G HN 0.280 nan 8.290 nan 0.000 0.552 173 R N -0.447 120.081 120.500 0.047 0.000 2.615 173 R HA 0.575 4.915 4.340 0.000 0.000 0.448 173 R C -0.542 175.796 176.300 0.063 0.000 1.009 173 R CA 0.312 56.441 56.100 0.048 0.000 1.111 173 R CB 1.163 31.489 30.300 0.042 0.000 1.461 173 R HN 0.356 nan 8.270 nan 0.000 0.587 174 A N 0.799 123.663 122.820 0.073 0.000 2.597 174 A HA 0.564 4.884 4.320 0.000 0.000 0.292 174 A C -1.609 176.041 177.584 0.109 0.000 1.057 174 A CA -0.731 51.365 52.037 0.097 0.000 0.674 174 A CB 1.621 20.676 19.000 0.093 0.000 1.278 174 A HN 0.159 nan 8.150 nan 0.000 0.416 175 E N 0.842 121.134 120.200 0.153 0.000 2.275 175 E HA 0.431 4.781 4.350 0.000 0.000 0.270 175 E C -1.267 175.473 176.600 0.234 0.000 0.882 175 E CA -0.725 55.770 56.400 0.160 0.000 0.758 175 E CB 2.468 32.247 29.700 0.132 0.000 1.195 175 E HN 0.524 nan 8.360 nan 0.000 0.419 176 K N 2.701 123.217 120.400 0.193 0.000 2.156 176 K HA 0.612 4.932 4.320 0.000 0.000 0.254 176 K C -0.481 176.272 176.600 0.255 0.000 0.950 176 K CA -0.664 55.766 56.287 0.238 0.000 0.849 176 K CB 1.704 34.326 32.500 0.203 0.000 1.100 176 K HN 0.389 nan 8.250 nan 0.000 0.434 177 I N 1.084 121.878 120.570 0.373 0.000 2.498 177 I HA 0.229 4.399 4.170 0.000 0.000 0.290 177 I C -0.578 175.908 176.117 0.616 0.000 1.032 177 I CA -0.611 60.967 61.300 0.463 0.000 1.073 177 I CB 2.232 40.605 38.000 0.623 0.000 1.251 177 I HN 0.460 nan 8.210 nan 0.000 0.426 178 S N 6.053 122.071 115.700 0.530 0.000 2.526 178 S HA 0.631 5.102 4.470 0.000 0.000 0.293 178 S C -0.470 174.330 174.600 0.333 0.000 1.092 178 S CA -0.589 57.918 58.200 0.511 0.000 0.980 178 S CB 1.967 65.487 63.200 0.534 0.000 1.048 178 S HN 0.359 nan 8.310 nan 0.000 0.483 179 I N 2.485 123.074 120.570 0.032 0.000 2.321 179 I HA 0.303 4.473 4.170 0.000 0.000 0.291 179 I C -1.041 175.233 176.117 0.261 0.000 0.998 179 I CA -0.448 60.796 61.300 -0.093 0.000 1.227 179 I CB 0.854 38.484 38.000 -0.617 0.000 1.368 179 I HN 0.555 nan 8.210 nan 0.000 0.466 180 W N 5.523 126.801 121.300 -0.036 0.000 2.365 180 W HA 0.447 5.107 4.660 0.000 0.000 0.316 180 W C 0.556 177.082 176.519 0.011 0.000 1.164 180 W CA -0.550 56.844 57.345 0.082 0.000 1.204 180 W CB 1.360 30.991 29.460 0.285 0.000 1.213 180 W HN 0.398 nan 8.180 nan 0.000 0.539 181 T N -0.481 114.208 114.554 0.225 0.000 2.907 181 T HA 0.525 4.875 4.350 0.000 0.000 0.290 181 T C 0.588 175.356 174.700 0.112 0.000 1.066 181 T CA -0.929 61.267 62.100 0.160 0.000 1.012 181 T CB 2.625 71.605 68.868 0.186 0.000 1.184 181 T HN 0.316 nan 8.240 nan 0.000 0.522 182 K N 0.505 120.952 120.400 0.078 0.000 2.118 182 K HA 0.152 4.472 4.320 0.000 0.000 0.204 182 K C 0.558 177.144 176.600 -0.022 0.000 1.049 182 K CA 0.021 56.334 56.287 0.043 0.000 1.016 182 K CB -0.273 32.245 32.500 0.031 0.000 1.204 182 K HN 0.564 nan 8.250 nan 0.000 0.456 183 N N 2.128 120.805 118.700 -0.038 0.000 2.543 183 N HA 0.009 4.749 4.740 0.000 0.000 0.289 183 N C 0.368 175.790 175.510 -0.147 0.000 1.223 183 N CA -0.024 52.977 53.050 -0.081 0.000 1.080 183 N CB 0.897 39.351 38.487 -0.055 0.000 1.450 183 N HN 0.332 nan 8.380 nan 0.000 0.501 184 A N 1.734 124.409 122.820 -0.241 0.000 2.019 184 A HA -0.168 4.152 4.320 0.000 0.000 0.219 184 A C 2.161 179.527 177.584 -0.363 0.000 1.164 184 A CA 1.448 53.230 52.037 -0.424 0.000 0.644 184 A CB -0.278 18.162 19.000 -0.934 0.000 0.805 184 A HN 0.583 nan 8.150 nan 0.000 0.449 185 S N -0.172 115.390 115.700 -0.230 0.000 2.555 185 S HA -0.049 4.421 4.470 0.000 0.000 0.230 185 S C 0.840 175.445 174.600 0.010 0.000 0.978 185 S CA 0.591 58.775 58.200 -0.026 0.000 0.934 185 S CB -0.428 62.763 63.200 -0.014 0.000 0.766 185 S HN 0.465 nan 8.310 nan 0.000 0.533 186 N N 2.543 121.200 118.700 -0.072 0.000 3.034 186 N HA 0.117 4.857 4.740 0.000 0.000 0.265 186 N C 0.786 176.169 175.510 -0.212 0.000 1.166 186 N CA -0.169 52.815 53.050 -0.111 0.000 1.081 186 N CB 0.374 38.788 38.487 -0.123 0.000 1.378 186 N HN 0.653 nan 8.380 nan 0.000 0.520 187 E N 1.992 122.078 120.200 -0.190 0.000 2.160 187 E HA -0.205 4.145 4.350 0.000 0.000 0.195 187 E C 1.251 177.552 176.600 -0.500 0.000 0.991 187 E CA 1.230 57.317 56.400 -0.523 0.000 0.810 187 E CB 0.139 29.649 29.700 -0.315 0.000 0.742 187 E HN 0.548 nan 8.360 nan 0.000 0.466 188 A N 0.813 123.444 122.820 -0.315 0.000 1.969 188 A HA 0.054 4.374 4.320 0.000 0.000 0.218 188 A C 2.295 179.618 177.584 -0.435 0.000 1.169 188 A CA 1.450 53.317 52.037 -0.284 0.000 0.635 188 A CB -0.425 18.465 19.000 -0.183 0.000 0.810 188 A HN 0.421 nan 8.150 nan 0.000 0.445 189 A N -1.679 120.816 122.820 -0.542 0.000 2.030 189 A HA 0.036 4.356 4.320 0.000 0.000 0.215 189 A C 2.082 179.434 177.584 -0.386 0.000 1.164 189 A CA 1.046 52.595 52.037 -0.813 0.000 0.697 189 A CB -0.195 18.475 19.000 -0.550 0.000 0.827 189 A HN 0.393 nan 8.150 nan 0.000 0.457 190 Q N -0.221 119.376 119.800 -0.339 0.000 2.062 190 Q HA -0.025 4.315 4.340 0.000 0.000 0.196 190 Q C 2.294 178.361 176.000 0.111 0.000 0.967 190 Q CA 1.440 57.123 55.803 -0.200 0.000 0.832 190 Q CB -0.782 27.539 28.738 -0.695 0.000 0.899 190 Q HN 0.419 nan 8.270 nan 0.000 0.442 191 V N 0.798 120.643 119.914 -0.115 0.000 2.343 191 V HA -0.225 3.895 4.120 0.000 0.000 0.247 191 V C 2.498 178.531 176.094 -0.101 0.000 1.051 191 V CA 1.921 64.205 62.300 -0.026 0.000 1.036 191 V CB -0.671 31.062 31.823 -0.150 0.000 0.654 191 V HN 0.340 nan 8.190 nan 0.000 0.451 192 S N -0.308 115.329 115.700 -0.105 0.000 2.353 192 S HA -0.184 4.287 4.470 0.000 0.000 0.222 192 S C 1.942 176.552 174.600 0.018 0.000 1.035 192 S CA 1.904 60.094 58.200 -0.016 0.000 1.025 192 S CB -0.378 62.886 63.200 0.107 0.000 0.902 192 S HN 0.498 nan 8.310 nan 0.000 0.440 193 I N 1.136 121.718 120.570 0.020 0.000 2.208 193 I HA -0.139 4.031 4.170 0.000 0.000 0.245 193 I C 2.575 178.609 176.117 -0.138 0.000 1.097 193 I CA 1.290 62.603 61.300 0.023 0.000 1.363 193 I CB -0.638 37.314 38.000 -0.079 0.000 1.051 193 I HN 0.470 nan 8.210 nan 0.000 0.413 194 G N 0.297 108.763 108.800 -0.557 0.000 2.403 194 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 194 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 194 G C 1.731 176.347 174.900 -0.472 0.000 1.154 194 G CA 0.293 44.696 45.100 -1.161 0.000 0.784 194 G HN 0.293 nan 8.290 nan 0.000 0.538 195 K N 0.486 120.704 120.400 -0.303 0.000 2.057 195 K HA -0.098 4.222 4.320 0.000 0.000 0.206 195 K C 2.766 179.276 176.600 -0.150 0.000 1.050 195 K CA 1.498 57.681 56.287 -0.174 0.000 0.935 195 K CB -0.162 32.264 32.500 -0.124 0.000 0.715 195 K HN 0.568 nan 8.250 nan 0.000 0.439 196 Q N -0.373 119.340 119.800 -0.145 0.000 2.187 196 Q HA -0.146 4.194 4.340 0.000 0.000 0.199 196 Q C 1.871 177.605 176.000 -0.443 0.000 0.957 196 Q CA 0.658 56.215 55.803 -0.409 0.000 0.857 196 Q CB -0.425 27.998 28.738 -0.526 0.000 0.929 196 Q HN 0.303 nan 8.270 nan 0.000 0.453 197 W N 2.622 123.892 121.300 -0.049 0.000 2.338 197 W HA -0.100 4.560 4.660 0.000 0.000 0.304 197 W C 1.621 178.182 176.519 0.070 0.000 1.212 197 W CA 1.435 58.907 57.345 0.211 0.000 1.264 197 W CB -0.087 29.522 29.460 0.248 0.000 1.142 197 W HN 0.030 nan 8.180 nan 0.000 0.512 198 K N -0.259 120.129 120.400 -0.019 0.000 2.097 198 K HA -0.199 4.121 4.320 0.000 0.000 0.206 198 K C 1.924 178.503 176.600 -0.034 0.000 1.049 198 K CA 1.913 58.164 56.287 -0.060 0.000 0.933 198 K CB -0.249 32.239 32.500 -0.020 0.000 0.717 198 K HN 0.246 nan 8.250 nan 0.000 0.442 199 E N -0.045 120.087 120.200 -0.112 0.000 2.028 199 E HA -0.131 4.219 4.350 0.000 0.000 0.190 199 E C 1.863 178.473 176.600 0.016 0.000 0.984 199 E CA 0.967 57.303 56.400 -0.107 0.000 0.800 199 E CB -0.127 29.425 29.700 -0.247 0.000 0.758 199 E HN 0.140 nan 8.360 nan 0.000 0.448 200 F N 0.884 120.833 119.950 -0.001 0.000 2.147 200 F HA -0.210 4.317 4.527 0.000 0.000 0.301 200 F C 2.090 177.922 175.800 0.053 0.000 1.084 200 F CA 1.136 59.128 58.000 -0.013 0.000 1.268 200 F CB -0.611 38.407 39.000 0.031 0.000 1.009 200 F HN 0.034 nan 8.300 nan 0.000 0.486 201 L N -1.110 120.248 121.223 0.226 0.000 2.477 201 L HA 0.005 4.345 4.340 0.000 0.000 0.220 201 L C 0.454 177.469 176.870 0.241 0.000 1.106 201 L CA 0.479 55.455 54.840 0.227 0.000 0.851 201 L CB -0.374 41.687 42.059 0.002 0.000 0.994 201 L HN 0.058 nan 8.230 nan 0.000 0.462 202 D N -0.489 120.010 120.400 0.165 0.000 2.723 202 D HA -0.297 4.343 4.640 0.000 0.000 0.236 202 D C -0.322 176.063 176.300 0.141 0.000 1.138 202 D CA 0.437 54.513 54.000 0.128 0.000 0.676 202 D CB -1.292 39.590 40.800 0.138 0.000 1.069 202 D HN 0.238 nan 8.370 nan 0.000 0.430 203 Y N 1.073 121.354 120.300 -0.031 0.000 2.486 203 Y HA 0.367 4.918 4.550 0.000 0.000 0.348 203 Y C 0.663 176.520 175.900 -0.070 0.000 1.000 203 Y CA -0.397 57.657 58.100 -0.077 0.000 1.253 203 Y CB 0.333 38.686 38.460 -0.177 0.000 1.140 203 Y HN 0.028 nan 8.280 nan 0.000 0.526 204 N N 5.331 123.795 118.700 -0.395 0.000 2.458 204 N HA 0.079 4.819 4.740 0.000 0.000 0.274 204 N C -0.638 174.647 175.510 -0.375 0.000 1.242 204 N CA 0.008 52.890 53.050 -0.280 0.000 0.904 204 N CB 0.479 38.873 38.487 -0.154 0.000 1.206 204 N HN 0.625 nan 8.380 nan 0.000 0.510 205 E N 0.359 120.167 120.200 -0.652 0.000 2.370 205 E HA 0.335 4.685 4.350 0.000 0.000 0.259 205 E C 0.249 176.769 176.600 -0.134 0.000 0.947 205 E CA -0.507 55.654 56.400 -0.397 0.000 0.809 205 E CB 0.707 30.132 29.700 -0.458 0.000 1.300 205 E HN 0.083 nan 8.360 nan 0.000 0.419 206 T N -1.129 113.430 114.554 0.008 0.000 2.910 206 T HA 0.626 4.976 4.350 0.000 0.000 0.293 206 T C 0.577 175.435 174.700 0.263 0.000 1.015 206 T CA -0.686 61.491 62.100 0.129 0.000 1.094 206 T CB 0.174 69.107 68.868 0.109 0.000 0.968 206 T HN 0.475 nan 8.240 nan 0.000 0.521 207 M N 0.500 120.302 119.600 0.337 0.000 2.446 207 M HA 0.779 5.259 4.480 0.000 0.000 0.294 207 M C -0.386 176.262 176.300 0.579 0.000 1.158 207 M CA -0.957 54.602 55.300 0.431 0.000 0.899 207 M CB 2.175 35.035 32.600 0.434 0.000 1.687 207 M HN 0.733 nan 8.290 nan 0.000 0.455 208 G N 1.519 110.595 108.800 0.460 0.000 2.441 208 G HA2 0.712 4.672 3.960 0.000 0.000 0.334 208 G HA3 0.712 4.672 3.960 0.000 0.000 0.334 208 G C -2.242 172.729 174.900 0.119 0.000 1.161 208 G CA -0.609 44.674 45.100 0.306 0.000 0.935 208 G HN 0.731 nan 8.290 nan 0.000 0.488 209 F N 1.329 121.030 119.950 -0.414 0.000 2.427 209 F HA 0.631 5.158 4.527 0.000 0.000 0.348 209 F C -0.595 174.978 175.800 -0.378 0.000 1.125 209 F CA -1.003 56.577 58.000 -0.700 0.000 0.989 209 F CB 1.280 39.548 39.000 -1.220 0.000 1.165 209 F HN 0.171 nan 8.300 nan 0.000 0.442 210 I N 6.868 127.030 120.570 -0.680 0.000 2.336 210 I HA 0.239 4.409 4.170 0.000 0.000 0.292 210 I C -0.560 175.164 176.117 -0.655 0.000 0.991 210 I CA -0.384 60.608 61.300 -0.513 0.000 1.227 210 I CB 0.522 38.292 38.000 -0.383 0.000 1.366 210 I HN 0.320 nan 8.210 nan 0.000 0.466 211 F N 4.825 124.387 119.950 -0.646 0.000 2.506 211 F HA 0.076 4.604 4.527 0.000 0.000 0.351 211 F C 1.725 177.168 175.800 -0.595 0.000 1.136 211 F CA 0.083 57.747 58.000 -0.559 0.000 1.298 211 F CB 0.126 38.930 39.000 -0.327 0.000 1.145 211 F HN 0.487 nan 8.300 nan 0.000 0.593 212 H N 0.412 119.210 119.070 -0.453 0.000 2.548 212 H HA -0.048 4.508 4.556 0.000 0.000 0.268 212 H C 1.580 176.577 175.328 -0.552 0.000 0.975 212 H CA 0.914 56.535 56.048 -0.713 0.000 1.195 212 H CB -0.204 29.220 29.762 -0.563 0.000 1.397 212 H HN 0.598 nan 8.280 nan 0.000 0.572 213 D N 0.223 120.517 120.400 -0.176 0.000 2.194 213 D HA -0.094 4.546 4.640 0.000 0.000 0.204 213 D C 1.135 177.329 176.300 -0.177 0.000 0.964 213 D CA 0.659 54.586 54.000 -0.122 0.000 0.846 213 D CB 0.190 40.976 40.800 -0.024 0.000 0.962 213 D HN 0.092 nan 8.370 nan 0.000 0.490 214 D N -0.159 120.120 120.400 -0.201 0.000 2.363 214 D HA 0.152 4.792 4.640 0.000 0.000 0.226 214 D C 0.379 176.479 176.300 -0.334 0.000 1.020 214 D CA 0.209 54.068 54.000 -0.235 0.000 0.892 214 D CB 0.189 40.841 40.800 -0.247 0.000 0.900 214 D HN 0.218 nan 8.370 nan 0.000 0.531 223 K N 1.172 121.466 120.400 -0.177 0.000 2.316 223 K HA 0.832 5.152 4.320 0.000 0.000 0.234 223 K C -0.175 176.305 176.600 -0.201 0.000 1.054 223 K CA -0.321 55.871 56.287 -0.157 0.000 0.879 223 K CB 0.628 33.044 32.500 -0.140 0.000 1.252 223 K HN 0.897 nan 8.250 nan 0.000 0.471 224 N N 0.835 119.444 118.700 -0.152 0.000 2.442 224 N HA 0.316 5.056 4.740 0.000 0.000 0.265 224 N C 1.172 176.545 175.510 -0.228 0.000 1.138 224 N CA 0.339 53.297 53.050 -0.155 0.000 0.956 224 N CB 1.463 39.922 38.487 -0.046 0.000 1.067 224 N HN 0.755 nan 8.380 nan 0.000 0.474 225 K N 2.187 122.365 120.400 -0.370 0.000 2.137 225 K HA 0.027 4.347 4.320 0.000 0.000 0.202 225 K C -0.193 176.126 176.600 -0.469 0.000 1.052 225 K CA 1.195 57.119 56.287 -0.605 0.000 0.961 225 K CB -0.237 31.553 32.500 -1.183 0.000 0.741 225 K HN 0.538 nan 8.250 nan 0.000 0.452 226 Y N -1.356 118.931 120.300 -0.021 0.000 2.499 226 Y HA 0.617 5.168 4.550 0.000 0.000 0.347 226 Y C -0.388 175.585 175.900 0.122 0.000 0.987 226 Y CA -2.205 55.910 58.100 0.026 0.000 1.044 226 Y CB 2.249 40.686 38.460 -0.039 0.000 1.245 226 Y HN -0.152 nan 8.280 nan 0.000 0.461 227 V N 3.147 123.308 119.914 0.412 0.000 2.876 227 V HA 0.845 4.966 4.120 0.000 0.000 0.312 227 V C -0.575 175.762 176.094 0.404 0.000 1.085 227 V CA -0.859 61.698 62.300 0.428 0.000 0.945 227 V CB 1.989 33.960 31.823 0.246 0.000 1.017 227 V HN 0.729 nan 8.190 nan 0.000 0.428 228 V N 0.000 120.140 119.914 0.376 0.000 2.409 228 V HA 0.000 4.120 4.120 0.000 0.000 0.244 228 V CA 0.000 62.402 62.300 0.170 0.000 1.235 228 V CB 0.000 31.827 31.823 0.007 0.000 1.184 228 V HN 0.000 nan 8.190 nan 0.000 0.556