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_G DATA FIRST_RESID 52 DATA SEQUENCE PHLLENSWTF WFDTPAAKSK XAAWGSSMRP IYTFSTVEEF WSIYNNIHHP DATA SEQUENCE GKLAVGADFY CFKHKIEPKW EDPICANGGK WTANYPKGKS DTSWLYTLLA DATA SEQUENCE MIGEQFDHGD EICGAVVNVR GRAEKISIWT KNASNEAAQV SIGKQWKEFL DATA SEQUENCE DYNETMGFIF HDDXXXXXXX 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 0.000 177.482 177.300 0.303 0.000 1.155 52 P CA 0.000 63.186 63.100 0.143 0.000 0.800 52 P CB 0.000 31.773 31.700 0.121 0.000 0.726 53 H N -0.055 119.064 119.070 0.081 0.000 2.552 53 H HA 0.534 5.090 4.556 0.000 0.000 0.311 53 H C -0.383 175.000 175.328 0.090 0.000 1.071 53 H CA -0.233 55.861 56.048 0.075 0.000 1.307 53 H CB -0.001 29.806 29.762 0.074 0.000 1.416 53 H HN 0.079 nan 8.280 nan 0.000 0.464 54 L N 4.081 125.405 121.223 0.169 0.000 2.305 54 L HA 0.238 4.579 4.340 0.000 0.000 0.281 54 L C 0.301 177.242 176.870 0.120 0.000 1.085 54 L CA -0.027 54.892 54.840 0.132 0.000 0.813 54 L CB 0.497 42.608 42.059 0.086 0.000 1.157 54 L HN 0.372 nan 8.230 nan 0.000 0.436 55 L N 2.392 123.704 121.223 0.148 0.000 2.418 55 L HA 0.238 4.578 4.340 0.000 0.000 0.265 55 L C 1.460 178.405 176.870 0.126 0.000 1.143 55 L CA -0.362 54.572 54.840 0.156 0.000 0.809 55 L CB 0.621 42.829 42.059 0.249 0.000 1.124 55 L HN 0.703 nan 8.230 nan 0.000 0.456 56 E N 0.759 121.034 120.200 0.125 0.000 2.106 56 E HA -0.064 4.286 4.350 0.000 0.000 0.192 56 E C 0.007 176.638 176.600 0.053 0.000 0.984 56 E CA 0.935 57.383 56.400 0.080 0.000 0.806 56 E CB 0.169 29.916 29.700 0.078 0.000 0.750 56 E HN 0.532 nan 8.360 nan 0.000 0.458 57 N N 0.068 118.826 118.700 0.098 0.000 2.292 57 N HA 0.199 4.939 4.740 0.000 0.000 0.303 57 N C -1.085 174.343 175.510 -0.137 0.000 1.140 57 N CA -0.233 52.747 53.050 -0.116 0.000 0.788 57 N CB 2.163 40.396 38.487 -0.424 0.000 1.361 57 N HN -0.170 nan 8.380 nan 0.000 0.489 58 S N 0.605 116.127 115.700 -0.297 0.000 2.562 58 S HA 0.456 4.926 4.470 0.000 0.000 0.275 58 S C -0.856 173.364 174.600 -0.633 0.000 1.281 58 S CA -0.370 57.640 58.200 -0.318 0.000 1.045 58 S CB 0.459 63.504 63.200 -0.259 0.000 0.962 58 S HN 0.341 nan 8.310 nan 0.000 0.503 59 W N 0.417 121.309 121.300 -0.680 0.000 2.950 59 W HA 0.514 5.174 4.660 0.001 0.000 0.340 59 W C -0.479 175.608 176.519 -0.719 0.000 1.139 59 W CA -0.639 56.288 57.345 -0.696 0.000 1.188 59 W CB 1.295 30.226 29.460 -0.882 0.000 1.426 59 W HN 0.311 nan 8.180 nan 0.000 0.531 60 T N 2.579 117.095 114.554 -0.064 0.000 2.840 60 T HA 0.429 4.779 4.350 0.000 0.000 0.287 60 T C -1.037 173.763 174.700 0.165 0.000 0.991 60 T CA -0.615 61.461 62.100 -0.039 0.000 0.964 60 T CB 0.385 69.225 68.868 -0.048 0.000 0.954 60 T HN -0.047 nan 8.240 nan 0.000 0.438 61 F N 2.452 122.605 119.950 0.338 0.000 2.456 61 F HA 0.485 5.012 4.527 0.001 0.000 0.358 61 F C -0.161 175.745 175.800 0.176 0.000 1.095 61 F CA -1.082 57.157 58.000 0.397 0.000 1.216 61 F CB 0.357 39.655 39.000 0.497 0.000 1.125 61 F HN 0.503 nan 8.300 nan 0.000 0.549 62 W N 3.569 125.120 121.300 0.418 0.000 2.761 62 W HA 0.619 5.280 4.660 0.000 0.000 0.340 62 W C -1.346 175.288 176.519 0.192 0.000 1.072 62 W CA -0.743 56.751 57.345 0.247 0.000 1.215 62 W CB 1.185 30.701 29.460 0.093 0.000 1.420 62 W HN 0.104 nan 8.180 nan 0.000 0.519 63 F N 1.985 122.266 119.950 0.551 0.000 2.520 63 F HA 0.356 4.884 4.527 0.000 0.000 0.322 63 F C -0.300 175.652 175.800 0.253 0.000 1.103 63 F CA -1.125 57.094 58.000 0.365 0.000 0.926 63 F CB 1.775 40.873 39.000 0.164 0.000 1.154 63 F HN 0.057 nan 8.300 nan 0.000 0.453 64 D N 1.525 122.209 120.400 0.473 0.000 2.549 64 D HA 0.338 4.978 4.640 0.000 0.000 0.251 64 D C -0.760 175.631 176.300 0.152 0.000 1.153 64 D CA -0.096 54.030 54.000 0.210 0.000 0.861 64 D CB 1.551 42.422 40.800 0.118 0.000 1.207 64 D HN 0.557 nan 8.370 nan 0.000 0.543 65 T N 0.605 115.192 114.554 0.056 0.000 2.940 65 T HA 0.546 4.896 4.350 0.000 0.000 0.288 65 T C -2.040 172.647 174.700 -0.021 0.000 1.033 65 T CA -1.974 60.118 62.100 -0.012 0.000 1.033 65 T CB 2.086 70.903 68.868 -0.085 0.000 1.079 65 T HN -0.051 nan 8.240 nan 0.000 0.496 66 P HA 0.068 nan 4.420 nan 0.000 0.222 66 P C 1.168 178.453 177.300 -0.024 0.000 1.147 66 P CA 0.832 63.921 63.100 -0.019 0.000 0.790 66 P CB -0.060 31.622 31.700 -0.030 0.000 0.780 67 A N -0.220 122.577 122.820 -0.040 0.000 1.924 67 A HA 0.288 4.608 4.320 0.000 0.000 0.211 67 A C 2.171 179.736 177.584 -0.032 0.000 1.198 67 A CA 1.001 53.015 52.037 -0.038 0.000 0.657 67 A CB -1.212 17.757 19.000 -0.053 0.000 0.852 67 A HN 0.139 nan 8.150 nan 0.000 0.454 68 A N -0.291 122.509 122.820 -0.034 0.000 2.168 68 A HA 0.010 4.330 4.320 0.000 0.000 0.215 68 A C 1.906 179.468 177.584 -0.035 0.000 1.152 68 A CA 1.423 53.442 52.037 -0.030 0.000 0.716 68 A CB -0.267 18.719 19.000 -0.023 0.000 0.794 68 A HN 0.499 nan 8.150 nan 0.000 0.465 69 K N -0.955 119.426 120.400 -0.031 0.000 2.308 69 K HA 0.024 4.344 4.320 0.000 0.000 0.197 69 K C 2.266 178.861 176.600 -0.010 0.000 1.049 69 K CA 0.761 57.032 56.287 -0.026 0.000 0.991 69 K CB 0.012 32.505 32.500 -0.012 0.000 0.836 69 K HN 0.402 nan 8.250 nan 0.000 0.500 70 S N 1.491 117.185 115.700 -0.010 0.000 2.353 70 S HA -0.164 4.306 4.470 0.000 0.000 0.222 70 S C 1.333 175.931 174.600 -0.004 0.000 1.035 70 S CA 1.722 59.919 58.200 -0.005 0.000 1.025 70 S CB -0.209 62.985 63.200 -0.011 0.000 0.902 70 S HN 0.294 nan 8.310 nan 0.000 0.440 74 A N -0.526 122.316 122.820 0.036 0.000 2.425 74 A HA 0.412 4.733 4.320 0.000 0.000 0.242 74 A C -0.143 177.490 177.584 0.081 0.000 1.077 74 A CA 0.458 52.538 52.037 0.071 0.000 0.781 74 A CB -0.436 18.599 19.000 0.057 0.000 1.020 74 A HN 1.459 nan 8.150 nan 0.000 0.494 75 W N 1.551 122.822 121.300 -0.049 0.000 2.303 75 W HA 0.429 5.090 4.660 0.000 0.000 0.318 75 W C 1.077 177.531 176.519 -0.107 0.000 1.362 75 W CA 1.031 58.331 57.345 -0.075 0.000 1.234 75 W CB 0.275 29.670 29.460 -0.108 0.000 1.248 75 W HN 1.610 nan 8.180 nan 0.000 0.546 76 G N 3.297 111.553 108.800 -0.907 0.000 2.132 76 G HA2 -0.359 3.601 3.960 0.000 0.000 0.234 76 G HA3 -0.359 3.601 3.960 0.000 0.000 0.234 76 G C 0.869 175.495 174.900 -0.457 0.000 0.989 76 G CA 0.498 44.969 45.100 -1.049 0.000 0.676 76 G HN 1.054 nan 8.290 nan 0.000 0.522 77 S N -0.319 115.220 115.700 -0.268 0.000 2.558 77 S HA 0.232 4.702 4.470 0.000 0.000 0.217 77 S C 2.221 176.759 174.600 -0.103 0.000 0.975 77 S CA 1.311 59.431 58.200 -0.132 0.000 0.912 77 S CB 0.111 63.270 63.200 -0.068 0.000 0.776 77 S HN 1.271 nan 8.310 nan 0.000 0.526 78 S N 1.680 117.296 115.700 -0.140 0.000 2.398 78 S HA 0.258 4.729 4.470 0.000 0.000 0.220 78 S C 0.876 175.452 174.600 -0.040 0.000 1.046 78 S CA -0.334 57.818 58.200 -0.079 0.000 0.953 78 S CB -0.854 62.294 63.200 -0.085 0.000 0.856 78 S HN 0.479 nan 8.310 nan 0.000 0.506 79 M N 3.806 123.351 119.600 -0.091 0.000 2.187 79 M HA -0.103 4.377 4.480 0.000 0.000 0.448 79 M C -0.089 176.314 176.300 0.172 0.000 1.308 79 M CA 0.586 55.886 55.300 0.000 0.000 0.727 79 M CB 0.172 32.625 32.600 -0.245 0.000 1.947 79 M HN 0.582 nan 8.290 nan 0.000 0.535 80 R N 3.919 124.603 120.500 0.306 0.000 2.740 80 R HA 0.817 5.157 4.340 0.000 0.000 0.273 80 R C -3.239 173.122 176.300 0.101 0.000 0.998 80 R CA -1.728 54.518 56.100 0.243 0.000 0.900 80 R CB 0.378 30.748 30.300 0.116 0.000 1.223 80 R HN 0.621 nan 8.270 nan 0.000 0.466 81 P HA 0.385 nan 4.420 nan 0.000 0.287 81 P C 0.244 177.400 177.300 -0.240 0.000 1.294 81 P CA -0.632 61.980 63.100 -0.814 0.000 0.776 81 P CB 0.601 31.631 31.700 -1.116 0.000 0.889 82 I N 2.112 122.667 120.570 -0.025 0.000 2.585 82 I HA 0.101 4.271 4.170 0.000 0.000 0.254 82 I C 0.438 176.714 176.117 0.265 0.000 1.129 82 I CA 1.016 62.431 61.300 0.190 0.000 1.455 82 I CB -0.736 37.480 38.000 0.360 0.000 1.111 82 I HN 0.366 nan 8.210 nan 0.000 0.433 83 Y N -0.491 119.868 120.300 0.097 0.000 2.457 83 Y HA 0.284 4.834 4.550 0.001 0.000 0.322 83 Y C -0.981 174.967 175.900 0.081 0.000 1.218 83 Y CA -0.804 57.372 58.100 0.126 0.000 1.116 83 Y CB 1.200 39.816 38.460 0.260 0.000 1.335 83 Y HN -0.250 nan 8.280 nan 0.000 0.452 84 T N 7.090 121.378 114.554 -0.443 0.000 2.779 84 T HA 0.623 4.974 4.350 0.000 0.000 0.280 84 T C -1.139 173.361 174.700 -0.334 0.000 0.987 84 T CA -0.380 61.489 62.100 -0.385 0.000 0.966 84 T CB 0.216 68.761 68.868 -0.538 0.000 0.933 84 T HN 0.428 nan 8.240 nan 0.000 0.442 85 F N 0.191 120.120 119.950 -0.034 0.000 2.593 85 F HA 0.797 5.324 4.527 0.000 0.000 0.320 85 F C 0.590 176.455 175.800 0.108 0.000 1.060 85 F CA -1.268 56.806 58.000 0.123 0.000 0.940 85 F CB 1.560 40.755 39.000 0.326 0.000 1.268 85 F HN 0.447 nan 8.300 nan 0.000 0.475 86 S N -1.652 114.244 115.700 0.326 0.000 2.800 86 S HA 0.268 4.738 4.470 0.000 0.000 0.266 86 S C -0.117 174.635 174.600 0.254 0.000 1.029 86 S CA 0.361 58.681 58.200 0.200 0.000 1.302 86 S CB -0.643 62.590 63.200 0.055 0.000 1.212 86 S HN 1.098 nan 8.310 nan 0.000 0.683 87 T N -1.781 112.974 114.554 0.335 0.000 2.907 87 T HA 0.691 5.041 4.350 0.000 0.000 0.290 87 T C 0.981 175.855 174.700 0.289 0.000 1.066 87 T CA -0.443 61.819 62.100 0.270 0.000 1.012 87 T CB 1.372 70.371 68.868 0.219 0.000 1.184 87 T HN -0.131 nan 8.240 nan 0.000 0.522 88 V N 0.941 121.004 119.914 0.248 0.000 2.379 88 V HA -0.060 4.060 4.120 0.000 0.000 0.245 88 V C 2.653 178.958 176.094 0.351 0.000 1.044 88 V CA 1.905 64.362 62.300 0.262 0.000 1.036 88 V CB -0.973 31.013 31.823 0.272 0.000 0.664 88 V HN 0.921 nan 8.190 nan 0.000 0.453 89 E N 0.138 120.497 120.200 0.265 0.000 2.051 89 E HA -0.241 4.110 4.350 0.000 0.000 0.192 89 E C 2.235 178.963 176.600 0.214 0.000 0.991 89 E CA 1.537 58.076 56.400 0.232 0.000 0.799 89 E CB -0.208 29.567 29.700 0.126 0.000 0.748 89 E HN 0.630 nan 8.360 nan 0.000 0.449 90 E N -0.607 119.709 120.200 0.194 0.000 2.106 90 E HA -0.183 4.167 4.350 0.000 0.000 0.192 90 E C 1.763 178.354 176.600 -0.015 0.000 0.984 90 E CA 0.752 57.253 56.400 0.168 0.000 0.806 90 E CB -0.123 29.769 29.700 0.319 0.000 0.750 90 E HN 0.270 nan 8.360 nan 0.000 0.458 91 F N -0.377 119.397 119.950 -0.294 0.000 2.102 91 F HA -0.198 4.330 4.527 0.000 0.000 0.298 91 F C 1.514 177.067 175.800 -0.413 0.000 1.105 91 F CA 1.657 59.162 58.000 -0.825 0.000 1.239 91 F CB -0.540 37.908 39.000 -0.920 0.000 0.991 91 F HN 0.065 nan 8.300 nan 0.000 0.474 92 W N 0.490 121.620 121.300 -0.282 0.000 2.388 92 W HA -0.098 4.562 4.660 0.000 0.000 0.294 92 W C 2.819 179.214 176.519 -0.208 0.000 1.212 92 W CA 1.395 58.581 57.345 -0.266 0.000 1.271 92 W CB -0.784 28.673 29.460 -0.004 0.000 1.126 92 W HN -0.089 nan 8.180 nan 0.000 0.535 93 S N 0.561 116.290 115.700 0.049 0.000 2.353 93 S HA -0.236 4.234 4.470 0.000 0.000 0.222 93 S C 1.725 176.255 174.600 -0.117 0.000 1.035 93 S CA 1.593 59.783 58.200 -0.017 0.000 1.025 93 S CB -0.701 62.484 63.200 -0.025 0.000 0.902 93 S HN 0.141 nan 8.310 nan 0.000 0.440 94 I N 0.555 121.001 120.570 -0.207 0.000 2.252 94 I HA -0.108 4.063 4.170 0.000 0.000 0.245 94 I C 1.982 178.022 176.117 -0.129 0.000 1.102 94 I CA 1.162 62.330 61.300 -0.220 0.000 1.385 94 I CB -0.609 37.234 38.000 -0.262 0.000 1.064 94 I HN 0.358 nan 8.210 nan 0.000 0.414 95 Y N 1.247 121.344 120.300 -0.337 0.000 2.207 95 Y HA -0.248 4.302 4.550 0.000 0.000 0.287 95 Y C 2.092 177.950 175.900 -0.069 0.000 1.156 95 Y CA 1.979 59.875 58.100 -0.341 0.000 1.182 95 Y CB -0.454 37.457 38.460 -0.916 0.000 0.979 95 Y HN 0.238 nan 8.280 nan 0.000 0.521 96 N N 0.108 118.739 118.700 -0.116 0.000 2.467 96 N HA -0.080 4.660 4.740 0.000 0.000 0.184 96 N C 0.608 176.005 175.510 -0.189 0.000 1.106 96 N CA 0.556 53.560 53.050 -0.077 0.000 0.892 96 N CB -0.148 38.398 38.487 0.098 0.000 0.969 96 N HN 0.470 nan 8.380 nan 0.000 0.454 97 N N -0.238 118.335 118.700 -0.212 0.000 2.184 97 N HA 0.217 4.957 4.740 0.000 0.000 0.206 97 N C -0.209 175.133 175.510 -0.279 0.000 1.151 97 N CA 0.023 52.941 53.050 -0.221 0.000 0.878 97 N CB 1.734 40.125 38.487 -0.160 0.000 1.014 97 N HN 0.153 nan 8.380 nan 0.000 0.512 98 I N 0.534 120.920 120.570 -0.306 0.000 2.648 98 I HA 0.169 4.340 4.170 0.000 0.000 0.304 98 I C -0.073 175.803 176.117 -0.402 0.000 1.009 98 I CA -0.778 60.348 61.300 -0.290 0.000 1.114 98 I CB 1.589 39.495 38.000 -0.157 0.000 1.293 98 I HN -0.040 nan 8.210 nan 0.000 0.449 99 H N 3.415 122.307 119.070 -0.296 0.000 2.964 99 H HA 0.079 4.636 4.556 0.000 0.000 0.328 99 H C -0.509 174.724 175.328 -0.158 0.000 1.030 99 H CA 0.558 56.419 56.048 -0.313 0.000 1.445 99 H CB 0.064 29.632 29.762 -0.323 0.000 1.449 99 H HN 0.424 nan 8.280 nan 0.000 0.581 100 H N 4.776 123.849 119.070 0.006 0.000 2.508 100 H HA 0.034 4.590 4.556 0.000 0.000 0.358 100 H C -1.233 174.153 175.328 0.098 0.000 1.212 100 H CA -2.435 53.681 56.048 0.114 0.000 1.356 100 H CB 0.707 30.535 29.762 0.110 0.000 1.525 100 H HN 0.619 nan 8.280 nan 0.000 0.578 101 P HA -0.159 nan 4.420 nan 0.000 0.222 101 P C 1.372 178.715 177.300 0.072 0.000 1.142 101 P CA 1.369 64.526 63.100 0.096 0.000 0.788 101 P CB -0.136 31.581 31.700 0.028 0.000 0.767 102 G N -0.565 108.300 108.800 0.109 0.000 2.511 102 G HA2 -0.141 3.820 3.960 0.000 0.000 0.217 102 G HA3 -0.141 3.820 3.960 0.000 0.000 0.217 102 G C 1.555 176.473 174.900 0.030 0.000 1.133 102 G CA 0.245 45.388 45.100 0.071 0.000 0.792 102 G HN 0.217 nan 8.290 nan 0.000 0.539 103 K N -0.443 119.969 120.400 0.020 0.000 2.402 103 K HA 0.436 4.757 4.320 0.000 0.000 0.204 103 K C 0.510 177.009 176.600 -0.168 0.000 1.056 103 K CA -0.459 55.809 56.287 -0.032 0.000 1.069 103 K CB 0.290 32.833 32.500 0.071 0.000 0.888 103 K HN 0.245 nan 8.250 nan 0.000 0.546 104 L N 1.327 122.472 121.223 -0.130 0.000 2.326 104 L HA 0.504 4.845 4.340 0.000 0.000 0.278 104 L C 1.003 177.790 176.870 -0.139 0.000 1.092 104 L CA -0.598 54.125 54.840 -0.194 0.000 0.810 104 L CB 1.060 43.050 42.059 -0.115 0.000 1.153 104 L HN 0.220 nan 8.230 nan 0.000 0.439 105 A N 3.701 126.419 122.820 -0.169 0.000 2.339 105 A HA 0.289 4.609 4.320 0.000 0.000 0.272 105 A C 0.168 177.715 177.584 -0.061 0.000 1.182 105 A CA -0.317 51.653 52.037 -0.111 0.000 0.819 105 A CB 0.051 18.981 19.000 -0.118 0.000 1.115 105 A HN 0.448 nan 8.150 nan 0.000 0.512 106 V N -0.663 119.229 119.914 -0.038 0.000 2.834 106 V HA 0.498 4.619 4.120 0.000 0.000 0.301 106 V C 1.682 177.775 176.094 -0.001 0.000 1.066 106 V CA 0.636 62.931 62.300 -0.009 0.000 1.052 106 V CB 0.235 32.059 31.823 0.001 0.000 1.021 106 V HN 2.056 nan 8.190 nan 0.000 0.480 107 G N 2.085 110.899 108.800 0.023 0.000 2.175 107 G HA2 -0.153 3.808 3.960 0.000 0.000 0.265 107 G HA3 -0.153 3.808 3.960 0.000 0.000 0.265 107 G C 0.428 175.353 174.900 0.041 0.000 0.979 107 G CA 0.278 45.402 45.100 0.041 0.000 0.663 107 G HN 1.616 nan 8.290 nan 0.000 0.533 108 A N -0.048 122.785 122.820 0.022 0.000 2.440 108 A HA 0.538 4.859 4.320 0.000 0.000 0.251 108 A C 0.019 177.648 177.584 0.075 0.000 1.089 108 A CA 0.319 52.378 52.037 0.038 0.000 0.779 108 A CB 0.409 19.404 19.000 -0.009 0.000 1.022 108 A HN 0.258 nan 8.150 nan 0.000 0.492 109 D N 0.994 121.471 120.400 0.128 0.000 2.505 109 D HA 0.518 5.158 4.640 0.000 0.000 0.249 109 D C -1.512 174.887 176.300 0.165 0.000 1.082 109 D CA 0.158 54.182 54.000 0.041 0.000 0.839 109 D CB 1.691 42.508 40.800 0.028 0.000 1.317 109 D HN 0.299 nan 8.370 nan 0.000 0.497 110 F N 3.136 122.902 119.950 -0.306 0.000 2.539 110 F HA 0.413 4.940 4.527 0.000 0.000 0.328 110 F C -1.853 173.779 175.800 -0.280 0.000 1.148 110 F CA -1.072 56.754 58.000 -0.290 0.000 0.940 110 F CB 0.558 39.438 39.000 -0.200 0.000 1.194 110 F HN 0.175 nan 8.300 nan 0.000 0.438 111 Y N 4.035 124.440 120.300 0.175 0.000 2.446 111 Y HA 0.562 5.112 4.550 0.001 0.000 0.338 111 Y C -0.241 175.998 175.900 0.566 0.000 1.055 111 Y CA -0.833 57.454 58.100 0.311 0.000 1.101 111 Y CB 1.938 40.478 38.460 0.133 0.000 1.221 111 Y HN 0.688 nan 8.280 nan 0.000 0.460 112 C N 4.971 124.764 119.300 0.822 0.000 2.654 112 C HA 0.665 5.125 4.460 0.000 0.000 0.315 112 C C -1.546 173.847 174.990 0.672 0.000 1.054 112 C CA -0.864 58.554 59.018 0.666 0.000 1.419 112 C CB -1.805 26.160 27.740 0.375 0.000 1.889 112 C HN 0.648 nan 8.230 nan 0.000 0.447 113 F N 3.743 123.964 119.950 0.452 0.000 2.532 113 F HA 0.523 5.050 4.527 0.000 0.000 0.321 113 F C 0.666 176.575 175.800 0.182 0.000 1.089 113 F CA -0.755 57.439 58.000 0.322 0.000 0.926 113 F CB 1.446 40.534 39.000 0.146 0.000 1.168 113 F HN 0.384 nan 8.300 nan 0.000 0.459 114 K N 1.614 121.970 120.400 -0.074 0.000 2.561 114 K HA -0.092 4.229 4.320 0.000 0.000 0.280 114 K C 0.228 176.753 176.600 -0.124 0.000 0.975 114 K CA 0.179 56.133 56.287 -0.556 0.000 1.024 114 K CB 0.140 32.249 32.500 -0.652 0.000 0.883 114 K HN 0.691 nan 8.250 nan 0.000 0.496 115 H N 3.090 121.974 119.070 -0.310 0.000 3.034 115 H HA -0.081 4.475 4.556 0.000 0.000 0.324 115 H C 0.134 175.418 175.328 -0.073 0.000 1.015 115 H CA 1.207 57.163 56.048 -0.154 0.000 1.429 115 H CB 0.295 29.927 29.762 -0.216 0.000 1.429 115 H HN 0.655 nan 8.280 nan 0.000 0.585 116 K N 2.570 122.773 120.400 -0.329 0.000 3.556 116 K HA -0.148 4.172 4.320 0.000 0.000 0.272 116 K C -0.374 176.198 176.600 -0.048 0.000 1.243 116 K CA 0.960 57.077 56.287 -0.284 0.000 0.981 116 K CB -0.973 31.302 32.500 -0.375 0.000 1.319 116 K HN 0.551 nan 8.250 nan 0.000 0.505 117 I N 2.815 123.414 120.570 0.048 0.000 2.315 117 I HA 0.109 4.280 4.170 0.000 0.000 0.291 117 I C 0.464 176.600 176.117 0.031 0.000 1.006 117 I CA -0.349 61.005 61.300 0.091 0.000 1.265 117 I CB 1.057 39.165 38.000 0.180 0.000 1.387 117 I HN 0.027 nan 8.210 nan 0.000 0.475 118 E N 8.296 128.416 120.200 -0.134 0.000 2.289 118 E HA 0.172 4.522 4.350 0.000 0.000 0.278 118 E C -2.087 174.054 176.600 -0.765 0.000 1.032 118 E CA -1.652 54.418 56.400 -0.549 0.000 0.854 118 E CB 0.721 30.192 29.700 -0.383 0.000 1.046 118 E HN 0.330 nan 8.360 nan 0.000 0.409 119 P HA 0.115 nan 4.420 nan 0.000 0.225 119 P C -1.178 175.511 177.300 -1.018 0.000 1.813 119 P CA 0.042 62.004 63.100 -1.898 0.000 1.013 119 P CB -0.028 29.786 31.700 -3.144 0.000 1.961 120 K N 0.277 120.469 120.400 -0.347 0.000 2.469 120 K HA 0.309 4.629 4.320 0.000 0.000 0.254 120 K C 0.254 176.986 176.600 0.221 0.000 0.939 120 K CA -0.752 55.532 56.287 -0.005 0.000 0.812 120 K CB 1.405 33.870 32.500 -0.058 0.000 1.301 120 K HN -0.035 nan 8.250 nan 0.000 0.433 121 W N 1.118 122.456 121.300 0.064 0.000 2.425 121 W HA -0.050 4.611 4.660 0.000 0.000 0.277 121 W C 0.963 177.475 176.519 -0.010 0.000 1.231 121 W CA 0.754 58.032 57.345 -0.111 0.000 1.248 121 W CB -0.370 28.948 29.460 -0.237 0.000 1.117 121 W HN 0.750 nan 8.180 nan 0.000 0.568 122 E N -0.070 120.262 120.200 0.221 0.000 2.418 122 E HA -0.105 4.245 4.350 0.000 0.000 0.197 122 E C 0.637 177.297 176.600 0.101 0.000 1.026 122 E CA 0.511 56.995 56.400 0.140 0.000 0.862 122 E CB -0.271 29.488 29.700 0.099 0.000 0.799 122 E HN -0.041 nan 8.360 nan 0.000 0.518 123 D N 0.461 120.925 120.400 0.106 0.000 2.358 123 D HA -0.017 4.623 4.640 0.000 0.000 0.258 123 D C -1.625 174.738 176.300 0.105 0.000 1.223 123 D CA -1.870 52.179 54.000 0.082 0.000 0.886 123 D CB 1.190 42.032 40.800 0.069 0.000 1.120 123 D HN -0.112 nan 8.370 nan 0.000 0.482 124 P HA -0.160 nan 4.420 nan 0.000 0.217 124 P C 1.701 179.047 177.300 0.078 0.000 1.148 124 P CA 0.985 64.124 63.100 0.066 0.000 0.834 124 P CB 0.297 32.022 31.700 0.042 0.000 0.783 125 I N -1.244 119.378 120.570 0.086 0.000 2.315 125 I HA -0.225 3.945 4.170 0.000 0.000 0.248 125 I C 2.249 178.453 176.117 0.145 0.000 1.117 125 I CA 1.339 62.696 61.300 0.095 0.000 1.404 125 I CB -0.572 37.480 38.000 0.087 0.000 1.071 125 I HN 0.011 nan 8.210 nan 0.000 0.419 126 C N 0.335 119.764 119.300 0.215 0.000 2.533 126 C HA 0.206 4.666 4.460 0.000 0.000 0.272 126 C C 3.078 178.251 174.990 0.305 0.000 1.371 126 C CA 0.187 59.409 59.018 0.341 0.000 1.758 126 C CB -0.957 27.090 27.740 0.511 0.000 1.972 126 C HN 0.552 nan 8.230 nan 0.000 0.522 127 A N 2.779 125.719 122.820 0.199 0.000 1.958 127 A HA -0.240 4.080 4.320 0.000 0.000 0.221 127 A C 1.796 179.423 177.584 0.072 0.000 1.178 127 A CA 2.440 54.564 52.037 0.144 0.000 0.642 127 A CB -0.539 18.515 19.000 0.091 0.000 0.816 127 A HN 0.747 nan 8.150 nan 0.000 0.453 128 N N -0.426 118.291 118.700 0.027 0.000 2.238 128 N HA 0.246 4.986 4.740 0.000 0.000 0.222 128 N C 0.568 175.973 175.510 -0.174 0.000 1.133 128 N CA 0.738 53.752 53.050 -0.061 0.000 0.854 128 N CB -0.237 38.226 38.487 -0.039 0.000 1.041 128 N HN 0.297 nan 8.380 nan 0.000 0.510 129 G N -1.170 107.515 108.800 -0.192 0.000 2.782 129 G HA2 0.729 4.689 3.960 0.000 0.000 0.201 129 G HA3 0.729 4.689 3.960 0.000 0.000 0.201 129 G C -0.328 174.021 174.900 -0.918 0.000 1.374 129 G CA -0.238 44.637 45.100 -0.375 0.000 1.039 129 G HN 0.458 nan 8.290 nan 0.000 0.576 130 G N -1.613 106.514 108.800 -1.121 0.000 2.428 130 G HA2 0.589 4.550 3.960 0.000 0.000 0.304 130 G HA3 0.589 4.550 3.960 0.000 0.000 0.304 130 G C -1.814 172.384 174.900 -1.169 0.000 1.303 130 G CA -0.471 43.691 45.100 -1.564 0.000 0.825 130 G HN 0.909 nan 8.290 nan 0.000 0.484 131 K N -1.166 118.445 120.400 -1.315 0.000 2.498 131 K HA 0.622 4.942 4.320 0.000 0.000 0.254 131 K C -1.725 174.549 176.600 -0.543 0.000 0.933 131 K CA -0.895 55.039 56.287 -0.588 0.000 0.806 131 K CB 2.159 34.533 32.500 -0.210 0.000 1.301 131 K HN 0.477 nan 8.250 nan 0.000 0.432 132 W N 1.502 122.892 121.300 0.149 0.000 2.316 132 W HA 0.396 5.056 4.660 0.000 0.000 0.321 132 W C -0.322 176.442 176.519 0.407 0.000 1.203 132 W CA -0.084 57.479 57.345 0.364 0.000 1.214 132 W CB 2.054 31.838 29.460 0.539 0.000 1.169 132 W HN 0.409 nan 8.180 nan 0.000 0.561 133 T N 2.391 117.296 114.554 0.585 0.000 2.848 133 T HA 0.656 5.006 4.350 0.000 0.000 0.285 133 T C -0.702 174.125 174.700 0.212 0.000 0.995 133 T CA -0.608 61.755 62.100 0.439 0.000 0.970 133 T CB 1.303 70.335 68.868 0.273 0.000 0.976 133 T HN 0.458 nan 8.240 nan 0.000 0.441 134 A N 3.675 126.537 122.820 0.070 0.000 2.304 134 A HA 0.733 5.053 4.320 0.000 0.000 0.323 134 A C -0.185 177.316 177.584 -0.139 0.000 1.195 134 A CA -0.798 50.960 52.037 -0.466 0.000 0.826 134 A CB 0.616 19.035 19.000 -0.968 0.000 1.184 134 A HN 0.744 nan 8.150 nan 0.000 0.496 135 N N 0.941 119.577 118.700 -0.108 0.000 2.372 135 N HA 0.570 5.310 4.740 0.000 0.000 0.291 135 N C -1.797 173.618 175.510 -0.158 0.000 1.024 135 N CA 0.153 53.209 53.050 0.009 0.000 0.873 135 N CB 1.504 40.048 38.487 0.096 0.000 1.206 135 N HN 0.603 nan 8.380 nan 0.000 0.486 136 Y N 0.717 121.130 120.300 0.190 0.000 2.576 136 Y HA 0.442 4.993 4.550 0.000 0.000 0.346 136 Y C -2.001 173.964 175.900 0.108 0.000 1.018 136 Y CA -1.845 56.349 58.100 0.156 0.000 1.050 136 Y CB 1.683 40.235 38.460 0.154 0.000 1.280 136 Y HN 0.423 nan 8.280 nan 0.000 0.474 137 P HA 0.163 nan 4.420 nan 0.000 0.276 137 P C -1.043 176.348 177.300 0.152 0.000 1.244 137 P CA -0.819 62.382 63.100 0.168 0.000 0.801 137 P CB 0.761 32.540 31.700 0.132 0.000 1.006 138 K N 1.234 121.698 120.400 0.106 0.000 2.530 138 K HA 0.252 4.572 4.320 0.000 0.000 0.280 138 K C 1.264 177.907 176.600 0.072 0.000 1.004 138 K CA 1.651 57.987 56.287 0.082 0.000 1.071 138 K CB -1.174 31.362 32.500 0.060 0.000 0.876 138 K HN 0.771 nan 8.250 nan 0.000 0.487 139 G N 3.615 112.453 108.800 0.062 0.000 2.143 139 G HA2 -0.251 3.710 3.960 0.000 0.000 0.249 139 G HA3 -0.251 3.710 3.960 0.000 0.000 0.249 139 G C 0.277 175.203 174.900 0.043 0.000 0.981 139 G CA 0.503 45.632 45.100 0.048 0.000 0.665 139 G HN 0.589 nan 8.290 nan 0.000 0.528 140 K N 0.046 120.471 120.400 0.041 0.000 2.501 140 K HA 0.252 4.572 4.320 0.000 0.000 0.204 140 K C 1.685 178.206 176.600 -0.131 0.000 1.067 140 K CA 0.669 56.961 56.287 0.007 0.000 1.060 140 K CB 0.942 33.484 32.500 0.069 0.000 0.873 140 K HN 0.593 nan 8.250 nan 0.000 0.540 141 S N -0.404 115.213 115.700 -0.138 0.000 2.540 141 S HA 0.035 4.505 4.470 0.000 0.000 0.218 141 S C 0.904 175.439 174.600 -0.109 0.000 0.977 141 S CA 0.103 58.110 58.200 -0.321 0.000 0.918 141 S CB 0.205 63.346 63.200 -0.100 0.000 0.806 141 S HN -0.027 nan 8.310 nan 0.000 0.496 142 D N 2.737 123.126 120.400 -0.018 0.000 2.116 142 D HA -0.072 4.569 4.640 0.000 0.000 0.193 142 D C 1.705 178.043 176.300 0.064 0.000 0.998 142 D CA 1.866 55.924 54.000 0.096 0.000 0.836 142 D CB -0.528 40.337 40.800 0.109 0.000 0.951 142 D HN 0.461 nan 8.370 nan 0.000 0.449 143 T N -0.784 113.718 114.554 -0.087 0.000 3.014 143 T HA 0.019 4.369 4.350 0.000 0.000 0.263 143 T C 2.036 176.526 174.700 -0.350 0.000 1.078 143 T CA 0.610 62.563 62.100 -0.244 0.000 1.135 143 T CB 0.041 68.712 68.868 -0.328 0.000 0.895 143 T HN -0.013 nan 8.240 nan 0.000 0.480 144 S N 0.423 116.005 115.700 -0.196 0.000 2.406 144 S HA -0.026 4.445 4.470 0.000 0.000 0.228 144 S C 1.570 176.304 174.600 0.224 0.000 1.020 144 S CA 0.338 58.528 58.200 -0.018 0.000 0.965 144 S CB -0.292 62.850 63.200 -0.097 0.000 0.798 144 S HN 0.651 nan 8.310 nan 0.000 0.488 145 W N 2.195 123.504 121.300 0.015 0.000 2.333 145 W HA -0.211 4.449 4.660 0.000 0.000 0.316 145 W C 1.903 178.463 176.519 0.067 0.000 1.215 145 W CA 0.935 58.340 57.345 0.101 0.000 1.278 145 W CB -0.388 29.138 29.460 0.111 0.000 1.154 145 W HN 0.303 nan 8.180 nan 0.000 0.486 146 L N 0.915 122.102 121.223 -0.060 0.000 2.012 146 L HA -0.290 4.050 4.340 0.000 0.000 0.210 146 L C 2.410 179.227 176.870 -0.087 0.000 1.073 146 L CA 2.055 56.730 54.840 -0.274 0.000 0.748 146 L CB -1.710 40.255 42.059 -0.156 0.000 0.891 146 L HN 0.020 nan 8.230 nan 0.000 0.431 147 Y N -0.031 120.220 120.300 -0.081 0.000 2.274 147 Y HA -0.144 4.406 4.550 0.000 0.000 0.290 147 Y C 2.692 178.573 175.900 -0.031 0.000 1.145 147 Y CA 1.383 59.456 58.100 -0.044 0.000 1.203 147 Y CB -1.567 36.933 38.460 0.066 0.000 0.984 147 Y HN 0.269 nan 8.280 nan 0.000 0.533 148 T N 0.366 115.062 114.554 0.237 0.000 2.777 148 T HA -0.120 4.230 4.350 0.000 0.000 0.266 148 T C 2.221 176.828 174.700 -0.155 0.000 1.040 148 T CA 1.084 63.329 62.100 0.241 0.000 1.141 148 T CB -0.476 68.625 68.868 0.388 0.000 0.868 148 T HN 0.210 nan 8.240 nan 0.000 0.444 149 L N 0.177 121.144 121.223 -0.428 0.000 2.156 149 L HA 0.081 4.421 4.340 0.000 0.000 0.208 149 L C 2.379 178.823 176.870 -0.709 0.000 1.095 149 L CA 0.796 55.242 54.840 -0.657 0.000 0.770 149 L CB -0.408 41.199 42.059 -0.752 0.000 0.914 149 L HN 0.238 nan 8.230 nan 0.000 0.439 150 L N -0.653 120.220 121.223 -0.583 0.000 2.095 150 L HA -0.100 4.240 4.340 0.000 0.000 0.204 150 L C 2.788 179.355 176.870 -0.506 0.000 1.080 150 L CA 0.972 55.448 54.840 -0.606 0.000 0.759 150 L CB -0.477 41.339 42.059 -0.405 0.000 0.914 150 L HN 0.213 nan 8.230 nan 0.000 0.439 151 A N -0.585 121.972 122.820 -0.438 0.000 1.968 151 A HA -0.170 4.150 4.320 0.000 0.000 0.217 151 A C 2.280 179.696 177.584 -0.280 0.000 1.169 151 A CA 1.236 52.950 52.037 -0.539 0.000 0.638 151 A CB -0.284 18.294 19.000 -0.704 0.000 0.812 151 A HN 0.281 nan 8.150 nan 0.000 0.446 152 M N -0.316 119.165 119.600 -0.198 0.000 2.081 152 M HA -0.053 4.428 4.480 0.000 0.000 0.261 152 M C 2.289 178.359 176.300 -0.383 0.000 1.075 152 M CA 1.938 57.132 55.300 -0.177 0.000 1.133 152 M CB -0.551 31.782 32.600 -0.446 0.000 1.330 152 M HN 0.667 nan 8.290 nan 0.000 0.414 153 I N -2.194 117.935 120.570 -0.736 0.000 2.756 153 I HA 0.015 4.185 4.170 0.000 0.000 0.262 153 I C 1.684 177.637 176.117 -0.273 0.000 1.225 153 I CA 1.429 62.297 61.300 -0.719 0.000 1.472 153 I CB -0.732 36.706 38.000 -0.936 0.000 1.094 153 I HN 0.187 nan 8.210 nan 0.000 0.454 154 G N 0.372 109.003 108.800 -0.282 0.000 3.042 154 G HA2 0.073 4.034 3.960 0.000 0.000 0.212 154 G HA3 0.073 4.034 3.960 0.000 0.000 0.212 154 G C 0.416 175.253 174.900 -0.104 0.000 1.166 154 G CA -0.129 44.855 45.100 -0.193 0.000 0.767 154 G HN 0.474 nan 8.290 nan 0.000 0.546 155 E N -0.206 119.980 120.200 -0.023 0.000 2.360 155 E HA -0.247 4.103 4.350 0.000 0.000 0.238 155 E C 0.888 177.501 176.600 0.021 0.000 1.186 155 E CA 0.724 57.170 56.400 0.077 0.000 0.719 155 E CB -1.730 28.020 29.700 0.084 0.000 1.236 155 E HN 0.673 nan 8.360 nan 0.000 0.386 156 Q N -1.177 118.567 119.800 -0.094 0.000 2.444 156 Q HA 0.087 4.427 4.340 0.000 0.000 0.206 156 Q C 0.141 176.086 176.000 -0.092 0.000 0.948 156 Q CA 0.272 55.950 55.803 -0.207 0.000 0.946 156 Q CB 0.226 28.616 28.738 -0.581 0.000 1.027 156 Q HN 0.183 nan 8.270 nan 0.000 0.513 157 F N 0.546 120.602 119.950 0.177 0.000 2.404 157 F HA 0.085 4.612 4.527 0.000 0.000 0.345 157 F C 1.084 176.930 175.800 0.076 0.000 1.110 157 F CA -0.660 57.445 58.000 0.175 0.000 1.130 157 F CB 0.997 40.089 39.000 0.153 0.000 1.129 157 F HN -0.104 nan 8.300 nan 0.000 0.500 158 D N 0.110 120.637 120.400 0.211 0.000 2.178 158 D HA -0.153 4.487 4.640 0.000 0.000 0.202 158 D C 1.358 177.604 176.300 -0.090 0.000 0.974 158 D CA 1.611 55.619 54.000 0.012 0.000 0.841 158 D CB -0.018 40.748 40.800 -0.055 0.000 0.953 158 D HN 0.510 nan 8.370 nan 0.000 0.478 159 H N -0.787 118.368 119.070 0.142 0.000 2.486 159 H HA 0.286 4.842 4.556 0.000 0.000 0.284 159 H C 1.662 177.035 175.328 0.076 0.000 1.103 159 H CA -0.001 56.093 56.048 0.077 0.000 1.089 159 H CB 0.433 30.215 29.762 0.033 0.000 1.603 159 H HN 0.058 nan 8.280 nan 0.000 0.557 160 G N 1.084 110.019 108.800 0.227 0.000 2.501 160 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 160 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 160 G C 1.415 176.385 174.900 0.118 0.000 1.114 160 G CA 0.821 46.040 45.100 0.198 0.000 0.757 160 G HN 0.486 nan 8.290 nan 0.000 0.559 161 D N 0.589 121.050 120.400 0.101 0.000 2.350 161 D HA -0.070 4.570 4.640 0.000 0.000 0.216 161 D C 1.411 177.741 176.300 0.051 0.000 0.968 161 D CA 0.594 54.632 54.000 0.064 0.000 0.894 161 D CB -0.095 40.736 40.800 0.052 0.000 0.909 161 D HN 0.243 nan 8.370 nan 0.000 0.520 162 E N 0.289 120.525 120.200 0.060 0.000 2.447 162 E HA 0.182 4.533 4.350 0.000 0.000 0.195 162 E C 0.893 177.509 176.600 0.027 0.000 1.028 162 E CA -0.221 56.201 56.400 0.037 0.000 0.876 162 E CB 0.765 30.480 29.700 0.024 0.000 0.885 162 E HN 0.468 nan 8.360 nan 0.000 0.500 163 I N 0.839 121.415 120.570 0.010 0.000 2.471 163 I HA -0.047 4.123 4.170 0.000 0.000 0.286 163 I C 0.981 177.096 176.117 -0.004 0.000 1.079 163 I CA -0.384 60.906 61.300 -0.016 0.000 1.398 163 I CB 1.007 38.971 38.000 -0.060 0.000 1.403 163 I HN 0.004 nan 8.210 nan 0.000 0.530 164 C N 4.303 123.592 119.300 -0.018 0.000 2.558 164 C HA 0.479 4.939 4.460 0.000 0.000 0.288 164 C C 1.087 175.838 174.990 -0.398 0.000 1.338 164 C CA 0.351 59.331 59.018 -0.064 0.000 1.760 164 C CB -0.517 27.320 27.740 0.161 0.000 2.159 164 C HN 1.019 nan 8.230 nan 0.000 0.518 165 G N -0.563 107.890 108.800 -0.578 0.000 2.343 165 G HA2 0.546 4.506 3.960 0.000 0.000 0.289 165 G HA3 0.546 4.506 3.960 0.000 0.000 0.289 165 G C -1.955 172.558 174.900 -0.645 0.000 1.295 165 G CA 0.199 44.814 45.100 -0.808 0.000 0.869 165 G HN 0.664 nan 8.290 nan 0.000 0.522 166 A N -1.768 120.859 122.820 -0.322 0.000 2.532 166 A HA 1.031 5.351 4.320 0.000 0.000 0.290 166 A C -1.176 176.656 177.584 0.414 0.000 1.143 166 A CA -0.220 51.860 52.037 0.072 0.000 0.728 166 A CB 1.934 20.991 19.000 0.096 0.000 1.317 166 A HN 2.235 nan 8.150 nan 0.000 0.414 167 V N 0.004 120.150 119.914 0.387 0.000 2.932 167 V HA 0.714 4.835 4.120 0.000 0.000 0.307 167 V C -1.532 174.495 176.094 -0.112 0.000 1.147 167 V CA -0.475 61.851 62.300 0.043 0.000 0.951 167 V CB 1.889 33.594 31.823 -0.197 0.000 1.031 167 V HN 1.514 nan 8.190 nan 0.000 0.426 168 V N 5.796 125.341 119.914 -0.615 0.000 2.604 168 V HA 0.658 4.778 4.120 0.000 0.000 0.305 168 V C -0.473 175.465 176.094 -0.260 0.000 1.043 168 V CA -0.429 61.583 62.300 -0.481 0.000 0.888 168 V CB 2.091 33.357 31.823 -0.928 0.000 0.995 168 V HN 1.049 nan 8.190 nan 0.000 0.429 169 N N 4.263 122.918 118.700 -0.074 0.000 2.443 169 N HA 0.494 5.234 4.740 0.000 0.000 0.269 169 N C -1.101 174.430 175.510 0.035 0.000 0.985 169 N CA -0.519 52.533 53.050 0.004 0.000 0.921 169 N CB 2.126 40.660 38.487 0.078 0.000 1.195 169 N HN 0.471 nan 8.380 nan 0.000 0.492 170 V N 3.716 123.647 119.914 0.028 0.000 2.299 170 V HA 0.292 4.412 4.120 0.000 0.000 0.255 170 V C 0.476 176.598 176.094 0.046 0.000 1.100 170 V CA -0.280 62.041 62.300 0.035 0.000 0.938 170 V CB -0.270 31.562 31.823 0.015 0.000 1.139 170 V HN 0.586 nan 8.190 nan 0.000 0.490 171 R N 2.427 122.963 120.500 0.061 0.000 2.601 171 R HA 0.591 4.932 4.340 0.000 0.000 0.220 171 R C 1.564 177.895 176.300 0.052 0.000 1.329 171 R CA -0.048 56.089 56.100 0.062 0.000 1.043 171 R CB -0.139 30.207 30.300 0.076 0.000 1.807 171 R HN 0.503 nan 8.270 nan 0.000 0.537 172 G N 0.249 109.080 108.800 0.050 0.000 2.551 172 G HA2 -0.141 3.819 3.960 0.000 0.000 0.214 172 G HA3 -0.141 3.819 3.960 0.000 0.000 0.214 172 G C 0.587 175.513 174.900 0.045 0.000 1.250 172 G CA 0.143 45.268 45.100 0.041 0.000 0.825 172 G HN 0.323 nan 8.290 nan 0.000 0.549 173 R N 0.649 121.179 120.500 0.050 0.000 2.391 173 R HA 0.614 4.954 4.340 0.000 0.000 0.249 173 R C 0.148 176.488 176.300 0.068 0.000 0.957 173 R CA 0.404 56.535 56.100 0.052 0.000 1.093 173 R CB 0.185 30.513 30.300 0.047 0.000 1.156 173 R HN 0.438 nan 8.270 nan 0.000 0.526 174 A N 0.565 123.431 122.820 0.076 0.000 2.415 174 A HA 0.387 4.707 4.320 0.000 0.000 0.294 174 A C -1.675 175.974 177.584 0.109 0.000 1.019 174 A CA -1.023 51.075 52.037 0.102 0.000 0.603 174 A CB 0.934 20.001 19.000 0.113 0.000 1.382 174 A HN 0.161 nan 8.150 nan 0.000 0.483 175 E N 0.231 120.521 120.200 0.149 0.000 2.340 175 E HA 0.555 4.905 4.350 0.000 0.000 0.273 175 E C -1.283 175.449 176.600 0.220 0.000 0.891 175 E CA -0.965 55.528 56.400 0.156 0.000 0.757 175 E CB 2.531 32.315 29.700 0.139 0.000 1.231 175 E HN 0.623 nan 8.360 nan 0.000 0.439 176 K N 1.670 122.189 120.400 0.197 0.000 2.385 176 K HA 0.691 5.012 4.320 0.000 0.000 0.248 176 K C -0.830 175.929 176.600 0.266 0.000 0.955 176 K CA -0.829 55.607 56.287 0.249 0.000 0.816 176 K CB 1.760 34.389 32.500 0.215 0.000 1.250 176 K HN 0.376 nan 8.250 nan 0.000 0.434 177 I N 1.186 121.987 120.570 0.386 0.000 2.465 177 I HA 0.242 4.412 4.170 0.000 0.000 0.291 177 I C -0.795 175.692 176.117 0.617 0.000 1.014 177 I CA -0.665 60.929 61.300 0.489 0.000 1.093 177 I CB 2.275 40.694 38.000 0.698 0.000 1.267 177 I HN 0.595 nan 8.210 nan 0.000 0.431 178 S N 6.183 122.199 115.700 0.527 0.000 2.526 178 S HA 0.631 5.101 4.470 0.000 0.000 0.293 178 S C -0.453 174.359 174.600 0.353 0.000 1.092 178 S CA -0.575 57.938 58.200 0.522 0.000 0.980 178 S CB 1.921 65.453 63.200 0.554 0.000 1.048 178 S HN 0.359 nan 8.310 nan 0.000 0.483 179 I N 2.646 123.296 120.570 0.133 0.000 2.330 179 I HA 0.277 4.447 4.170 0.000 0.000 0.289 179 I C -1.066 175.250 176.117 0.332 0.000 1.001 179 I CA -0.463 60.824 61.300 -0.022 0.000 1.193 179 I CB 0.804 38.480 38.000 -0.539 0.000 1.345 179 I HN 0.556 nan 8.210 nan 0.000 0.461 180 W N 5.871 127.181 121.300 0.016 0.000 2.287 180 W HA 0.368 5.028 4.660 0.000 0.000 0.313 180 W C 0.707 177.254 176.519 0.047 0.000 1.267 180 W CA -0.505 56.915 57.345 0.124 0.000 1.201 180 W CB 1.033 30.660 29.460 0.280 0.000 1.196 180 W HN 0.406 nan 8.180 nan 0.000 0.536 181 T N 0.172 114.887 114.554 0.269 0.000 2.907 181 T HA 0.769 5.119 4.350 0.000 0.000 0.290 181 T C -0.318 174.452 174.700 0.117 0.000 1.066 181 T CA -1.221 60.985 62.100 0.175 0.000 1.012 181 T CB 2.455 71.436 68.868 0.188 0.000 1.184 181 T HN 0.404 nan 8.240 nan 0.000 0.522 182 K N -0.217 120.225 120.400 0.069 0.000 2.303 182 K HA 0.530 4.850 4.320 0.000 0.000 0.233 182 K C -0.691 175.881 176.600 -0.046 0.000 1.046 182 K CA -1.014 55.285 56.287 0.020 0.000 0.895 182 K CB 0.398 32.926 32.500 0.046 0.000 1.220 182 K HN 0.480 nan 8.250 nan 0.000 0.470 183 N N -0.376 118.280 118.700 -0.073 0.000 2.669 183 N HA -0.229 4.511 4.740 0.000 0.000 0.266 183 N C 0.507 175.908 175.510 -0.182 0.000 1.024 183 N CA 0.873 53.860 53.050 -0.105 0.000 0.766 183 N CB -1.235 37.213 38.487 -0.065 0.000 0.898 183 N HN 0.783 nan 8.380 nan 0.000 0.548 184 A N 0.072 122.700 122.820 -0.320 0.000 2.070 184 A HA -0.151 4.169 4.320 0.000 0.000 0.220 184 A C 2.072 179.417 177.584 -0.398 0.000 1.159 184 A CA 1.752 53.447 52.037 -0.570 0.000 0.656 184 A CB -0.301 17.876 19.000 -1.372 0.000 0.800 184 A HN 0.680 nan 8.150 nan 0.000 0.453 185 S N -0.219 115.365 115.700 -0.193 0.000 2.522 185 S HA -0.040 4.430 4.470 0.000 0.000 0.227 185 S C 0.832 175.473 174.600 0.069 0.000 0.986 185 S CA 0.533 58.779 58.200 0.076 0.000 0.929 185 S CB -0.428 62.809 63.200 0.063 0.000 0.769 185 S HN 0.477 nan 8.310 nan 0.000 0.529 186 N N 2.484 121.158 118.700 -0.045 0.000 3.034 186 N HA 0.128 4.869 4.740 0.000 0.000 0.265 186 N C 0.705 176.097 175.510 -0.196 0.000 1.166 186 N CA -0.172 52.819 53.050 -0.098 0.000 1.081 186 N CB 0.401 38.816 38.487 -0.119 0.000 1.378 186 N HN 0.620 nan 8.380 nan 0.000 0.520 187 E N 2.501 122.587 120.200 -0.191 0.000 2.058 187 E HA -0.228 4.122 4.350 0.000 0.000 0.194 187 E C 1.399 177.710 176.600 -0.482 0.000 0.997 187 E CA 1.429 57.515 56.400 -0.522 0.000 0.801 187 E CB 0.016 29.474 29.700 -0.404 0.000 0.746 187 E HN 0.594 nan 8.360 nan 0.000 0.450 188 A N 0.874 123.513 122.820 -0.302 0.000 1.978 188 A HA -0.099 4.221 4.320 0.000 0.000 0.220 188 A C 2.330 179.691 177.584 -0.372 0.000 1.170 188 A CA 1.795 53.679 52.037 -0.256 0.000 0.636 188 A CB -0.656 18.247 19.000 -0.162 0.000 0.810 188 A HN 0.451 nan 8.150 nan 0.000 0.448 189 A N -1.359 121.165 122.820 -0.492 0.000 1.930 189 A HA -0.072 4.249 4.320 0.000 0.000 0.215 189 A C 2.147 179.501 177.584 -0.383 0.000 1.176 189 A CA 1.361 52.950 52.037 -0.747 0.000 0.632 189 A CB -0.301 18.364 19.000 -0.558 0.000 0.819 189 A HN 0.473 nan 8.150 nan 0.000 0.445 190 Q N -0.270 119.338 119.800 -0.321 0.000 2.062 190 Q HA -0.044 4.296 4.340 0.000 0.000 0.196 190 Q C 2.333 178.386 176.000 0.088 0.000 0.967 190 Q CA 1.453 57.163 55.803 -0.155 0.000 0.832 190 Q CB -0.866 27.531 28.738 -0.567 0.000 0.899 190 Q HN 0.428 nan 8.270 nan 0.000 0.442 191 V N 1.378 121.247 119.914 -0.074 0.000 2.332 191 V HA -0.251 3.869 4.120 0.000 0.000 0.248 191 V C 2.591 178.606 176.094 -0.132 0.000 1.055 191 V CA 2.004 64.288 62.300 -0.027 0.000 1.038 191 V CB -0.766 30.997 31.823 -0.100 0.000 0.651 191 V HN 0.394 nan 8.190 nan 0.000 0.450 192 S N -0.466 115.171 115.700 -0.105 0.000 2.370 192 S HA -0.182 4.289 4.470 0.000 0.000 0.226 192 S C 1.921 176.509 174.600 -0.019 0.000 1.033 192 S CA 1.858 60.044 58.200 -0.024 0.000 1.011 192 S CB -0.330 62.946 63.200 0.126 0.000 0.852 192 S HN 0.531 nan 8.310 nan 0.000 0.457 193 I N 1.079 121.621 120.570 -0.046 0.000 2.193 193 I HA -0.035 4.135 4.170 0.000 0.000 0.240 193 I C 2.827 178.819 176.117 -0.208 0.000 1.084 193 I CA 1.107 62.380 61.300 -0.045 0.000 1.365 193 I CB -1.028 36.896 38.000 -0.126 0.000 1.064 193 I HN 0.480 nan 8.210 nan 0.000 0.410 194 G N 0.894 109.258 108.800 -0.727 0.000 2.440 194 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 194 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 194 G C 1.759 176.339 174.900 -0.534 0.000 1.154 194 G CA 0.711 45.035 45.100 -1.293 0.000 0.767 194 G HN 0.316 nan 8.290 nan 0.000 0.552 195 K N -0.189 119.986 120.400 -0.375 0.000 2.031 195 K HA -0.025 4.295 4.320 0.000 0.000 0.205 195 K C 2.754 179.239 176.600 -0.191 0.000 1.049 195 K CA 1.070 57.228 56.287 -0.215 0.000 0.939 195 K CB -0.192 32.216 32.500 -0.154 0.000 0.717 195 K HN 0.330 nan 8.250 nan 0.000 0.438 196 Q N -0.374 119.307 119.800 -0.199 0.000 2.084 196 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 196 Q C 1.913 177.580 176.000 -0.555 0.000 0.978 196 Q CA 1.426 56.957 55.803 -0.455 0.000 0.844 196 Q CB -0.192 28.300 28.738 -0.410 0.000 0.898 196 Q HN 0.413 nan 8.270 nan 0.000 0.426 197 W N 2.009 123.192 121.300 -0.195 0.000 2.363 197 W HA -0.166 4.494 4.660 0.001 0.000 0.296 197 W C 1.917 178.432 176.519 -0.005 0.000 1.212 197 W CA 1.252 58.650 57.345 0.089 0.000 1.260 197 W CB -0.172 29.406 29.460 0.196 0.000 1.131 197 W HN -0.044 nan 8.180 nan 0.000 0.530 198 K N 0.127 120.479 120.400 -0.080 0.000 2.148 198 K HA -0.168 4.152 4.320 0.000 0.000 0.204 198 K C 1.897 178.459 176.600 -0.063 0.000 1.050 198 K CA 1.736 57.943 56.287 -0.133 0.000 0.942 198 K CB -0.102 32.344 32.500 -0.090 0.000 0.724 198 K HN 0.158 nan 8.250 nan 0.000 0.446 199 E N -0.384 119.737 120.200 -0.131 0.000 2.072 199 E HA -0.141 4.209 4.350 0.000 0.000 0.190 199 E C 1.705 178.346 176.600 0.068 0.000 0.982 199 E CA 0.963 57.313 56.400 -0.084 0.000 0.803 199 E CB -0.063 29.521 29.700 -0.193 0.000 0.755 199 E HN 0.208 nan 8.360 nan 0.000 0.453 200 F N 0.539 120.508 119.950 0.030 0.000 2.269 200 F HA -0.087 4.441 4.527 0.000 0.000 0.301 200 F C 1.928 177.787 175.800 0.098 0.000 1.082 200 F CA 0.891 58.907 58.000 0.028 0.000 1.360 200 F CB -0.317 38.733 39.000 0.084 0.000 1.041 200 F HN 0.020 nan 8.300 nan 0.000 0.512 201 L N -1.254 120.126 121.223 0.261 0.000 2.408 201 L HA 0.026 4.366 4.340 0.000 0.000 0.215 201 L C 0.373 177.389 176.870 0.243 0.000 1.081 201 L CA 0.378 55.364 54.840 0.243 0.000 0.840 201 L CB -0.167 41.902 42.059 0.016 0.000 1.002 201 L HN -0.028 nan 8.230 nan 0.000 0.468 202 D N -0.061 120.441 120.400 0.170 0.000 2.705 202 D HA -0.287 4.354 4.640 0.000 0.000 0.240 202 D C -0.567 175.822 176.300 0.148 0.000 1.137 202 D CA 0.571 54.653 54.000 0.136 0.000 0.677 202 D CB -1.260 39.626 40.800 0.145 0.000 1.049 202 D HN 0.279 nan 8.370 nan 0.000 0.427 203 Y N 0.826 121.110 120.300 -0.027 0.000 2.326 203 Y HA 0.478 5.029 4.550 0.001 0.000 0.337 203 Y C 0.751 176.611 175.900 -0.066 0.000 1.023 203 Y CA -0.475 57.584 58.100 -0.069 0.000 1.143 203 Y CB 0.753 39.105 38.460 -0.180 0.000 1.183 203 Y HN -0.008 nan 8.280 nan 0.000 0.485 204 N N 5.501 124.028 118.700 -0.289 0.000 2.433 204 N HA 0.108 4.849 4.740 0.000 0.000 0.270 204 N C -1.300 174.064 175.510 -0.243 0.000 1.354 204 N CA -0.059 52.885 53.050 -0.177 0.000 0.889 204 N CB 0.703 39.124 38.487 -0.110 0.000 1.285 204 N HN 0.744 nan 8.380 nan 0.000 0.503 205 E N 0.373 120.332 120.200 -0.401 0.000 2.277 205 E HA 0.275 4.625 4.350 0.000 0.000 0.266 205 E C -0.062 176.568 176.600 0.049 0.000 0.901 205 E CA -0.894 55.376 56.400 -0.216 0.000 0.782 205 E CB 1.408 30.905 29.700 -0.338 0.000 1.228 205 E HN 0.061 nan 8.360 nan 0.000 0.424 206 T N -0.425 114.182 114.554 0.089 0.000 2.930 206 T HA 0.348 4.698 4.350 0.000 0.000 0.306 206 T C 0.186 175.040 174.700 0.257 0.000 1.045 206 T CA -0.474 61.722 62.100 0.161 0.000 1.134 206 T CB 0.136 69.079 68.868 0.125 0.000 0.961 206 T HN 0.547 nan 8.240 nan 0.000 0.545 207 M N 1.462 121.244 119.600 0.304 0.000 2.535 207 M HA 0.785 5.265 4.480 0.000 0.000 0.314 207 M C -0.260 176.358 176.300 0.531 0.000 1.153 207 M CA -0.994 54.525 55.300 0.366 0.000 0.924 207 M CB 2.191 34.955 32.600 0.273 0.000 1.710 207 M HN 0.719 nan 8.290 nan 0.000 0.451 208 G N 1.839 110.898 108.800 0.432 0.000 2.416 208 G HA2 0.642 4.602 3.960 0.000 0.000 0.329 208 G HA3 0.642 4.602 3.960 0.000 0.000 0.329 208 G C -2.158 172.776 174.900 0.057 0.000 1.173 208 G CA -0.522 44.743 45.100 0.274 0.000 0.929 208 G HN 0.715 nan 8.290 nan 0.000 0.475 209 F N 2.456 122.092 119.950 -0.523 0.000 2.405 209 F HA 0.643 5.170 4.527 0.000 0.000 0.355 209 F C -0.098 175.455 175.800 -0.412 0.000 1.121 209 F CA -1.036 56.443 58.000 -0.869 0.000 1.112 209 F CB 1.004 39.140 39.000 -1.440 0.000 1.126 209 F HN 0.172 nan 8.300 nan 0.000 0.481 210 I N 7.023 127.095 120.570 -0.830 0.000 2.389 210 I HA 0.209 4.379 4.170 0.000 0.000 0.288 210 I C -0.841 174.886 176.117 -0.651 0.000 0.999 210 I CA -0.786 60.193 61.300 -0.536 0.000 1.129 210 I CB 0.894 38.682 38.000 -0.353 0.000 1.288 210 I HN 0.328 nan 8.210 nan 0.000 0.444 211 F N 5.238 124.784 119.950 -0.673 0.000 2.529 211 F HA 0.094 4.622 4.527 0.001 0.000 0.365 211 F C 1.812 177.255 175.800 -0.594 0.000 1.102 211 F CA -0.033 57.613 58.000 -0.589 0.000 1.271 211 F CB 0.049 38.829 39.000 -0.367 0.000 1.120 211 F HN 0.465 nan 8.300 nan 0.000 0.579 212 H N 1.375 120.147 119.070 -0.498 0.000 2.321 212 H HA -0.139 4.418 4.556 0.000 0.000 0.300 212 H C 1.677 176.527 175.328 -0.796 0.000 1.087 212 H CA 1.749 57.270 56.048 -0.879 0.000 1.319 212 H CB -0.193 29.020 29.762 -0.915 0.000 1.379 212 H HN 0.550 nan 8.280 nan 0.000 0.501 213 D N 1.086 121.293 120.400 -0.323 0.000 2.157 213 D HA -0.125 4.515 4.640 0.000 0.000 0.191 213 D C 0.576 176.706 176.300 -0.282 0.000 1.004 213 D CA 1.191 55.044 54.000 -0.246 0.000 0.854 213 D CB -0.350 40.392 40.800 -0.097 0.000 0.936 213 D HN 0.378 nan 8.370 nan 0.000 0.446 223 K N 0.637 120.942 120.400 -0.158 0.000 2.340 223 K HA 0.459 4.779 4.320 0.000 0.000 0.244 223 K C -0.618 175.874 176.600 -0.180 0.000 0.973 223 K CA -0.744 55.458 56.287 -0.141 0.000 0.828 223 K CB 1.412 33.832 32.500 -0.133 0.000 1.226 223 K HN 0.795 nan 8.250 nan 0.000 0.437 224 N N 1.454 120.077 118.700 -0.129 0.000 2.420 224 N HA 0.086 4.826 4.740 0.000 0.000 0.262 224 N C 0.554 175.957 175.510 -0.178 0.000 1.144 224 N CA -0.083 52.887 53.050 -0.133 0.000 0.952 224 N CB 0.945 39.414 38.487 -0.029 0.000 1.081 224 N HN 0.206 nan 8.380 nan 0.000 0.480 225 K N 1.647 121.850 120.400 -0.328 0.000 2.426 225 K HA 0.043 4.363 4.320 0.000 0.000 0.193 225 K C -0.659 175.682 176.600 -0.432 0.000 1.028 225 K CA 0.692 56.668 56.287 -0.519 0.000 1.047 225 K CB 0.232 32.102 32.500 -1.050 0.000 0.821 225 K HN 0.514 nan 8.250 nan 0.000 0.513 226 Y N -0.759 119.552 120.300 0.019 0.000 2.544 226 Y HA 0.336 4.887 4.550 0.000 0.000 0.342 226 Y C -0.393 175.596 175.900 0.149 0.000 1.062 226 Y CA -2.101 56.045 58.100 0.078 0.000 1.023 226 Y CB 1.522 40.028 38.460 0.076 0.000 1.308 226 Y HN -0.284 nan 8.280 nan 0.000 0.457 227 V N 0.062 120.234 119.914 0.431 0.000 2.925 227 V HA 1.026 5.146 4.120 0.000 0.000 0.311 227 V C -0.946 175.399 176.094 0.419 0.000 1.104 227 V CA -0.992 61.583 62.300 0.459 0.000 0.954 227 V CB 1.250 33.235 31.823 0.271 0.000 1.022 227 V HN 0.877 nan 8.190 nan 0.000 0.427 228 V N 0.000 120.151 119.914 0.395 0.000 2.409 228 V HA 0.000 4.120 4.120 0.000 0.000 0.244 228 V CA 0.000 62.393 62.300 0.156 0.000 1.235 228 V CB 0.000 31.783 31.823 -0.067 0.000 1.184 228 V HN 0.000 nan 8.190 nan 0.000 0.556