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 2lh7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GALTESQAAL VKSSWEEFNA NIPKHTHRFF ILVLEIAPAA KDLFSFLKGT DATA SEQUENCE SEVPQNNPEL QAHAGKVFKL VYEAAIQLEV TGVVVTDATL KNLGSVHVSK DATA SEQUENCE GVADAHFPVV KEAILKTIKE VVGAKWSEEL NSAWTIAYDE LAIVIKKEMD DATA SEQUENCE DAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.887 174.900 -0.022 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.018 0.000 0.502 2 A N -0.944 121.863 122.820 -0.023 0.000 3.870 2 A HA -0.128 4.194 4.320 0.003 0.000 0.246 2 A C 1.012 178.573 177.584 -0.038 0.000 0.669 2 A CA 1.745 53.765 52.037 -0.029 0.000 1.221 2 A CB -1.600 17.385 19.000 -0.025 0.000 1.199 2 A HN 1.904 nan 8.150 nan 0.000 0.685 3 L N -1.536 119.664 121.223 -0.039 0.000 1.953 3 L HA -0.068 4.274 4.340 0.003 0.000 0.709 3 L C 0.392 177.237 176.870 -0.042 0.000 1.195 3 L CA 0.349 55.160 54.840 -0.049 0.000 1.427 3 L CB -1.837 40.180 42.059 -0.069 0.000 2.239 3 L HN 1.320 nan 8.230 nan 0.000 0.987 4 T N -3.405 111.129 114.554 -0.034 0.000 2.816 4 T HA 0.289 4.640 4.350 0.003 0.000 0.282 4 T C 1.047 175.732 174.700 -0.025 0.000 0.993 4 T CA 0.095 62.179 62.100 -0.026 0.000 0.994 4 T CB 1.816 70.672 68.868 -0.021 0.000 1.025 4 T HN 0.528 nan 8.240 nan 0.000 0.529 5 E N 0.185 120.374 120.200 -0.019 0.000 2.204 5 E HA -0.172 4.179 4.350 0.003 0.000 0.195 5 E C 2.115 178.710 176.600 -0.008 0.000 0.990 5 E CA 1.400 57.791 56.400 -0.014 0.000 0.821 5 E CB -0.190 29.504 29.700 -0.010 0.000 0.750 5 E HN 0.800 nan 8.360 nan 0.000 0.477 6 S N -0.328 115.366 115.700 -0.009 0.000 2.395 6 S HA -0.136 4.335 4.470 0.003 0.000 0.225 6 S C 1.951 176.547 174.600 -0.007 0.000 1.027 6 S CA 0.663 58.861 58.200 -0.004 0.000 0.965 6 S CB -0.148 63.049 63.200 -0.006 0.000 0.812 6 S HN 0.278 nan 8.310 nan 0.000 0.482 7 Q N 0.957 120.746 119.800 -0.018 0.000 2.124 7 Q HA 0.073 4.415 4.340 0.003 0.000 0.202 7 Q C 2.501 178.482 176.000 -0.031 0.000 0.977 7 Q CA 1.411 57.198 55.803 -0.026 0.000 0.850 7 Q CB -0.463 28.253 28.738 -0.037 0.000 0.901 7 Q HN 0.802 nan 8.270 nan 0.000 0.429 8 A N 0.614 123.414 122.820 -0.032 0.000 1.968 8 A HA 0.017 4.338 4.320 0.003 0.000 0.217 8 A C 2.195 179.786 177.584 0.011 0.000 1.169 8 A CA 1.221 53.237 52.037 -0.035 0.000 0.638 8 A CB -0.451 18.524 19.000 -0.042 0.000 0.812 8 A HN 0.373 nan 8.150 nan 0.000 0.446 9 A N -0.185 122.647 122.820 0.021 0.000 1.969 9 A HA 0.059 4.380 4.320 0.003 0.000 0.218 9 A C 2.078 179.701 177.584 0.066 0.000 1.169 9 A CA 1.226 53.291 52.037 0.048 0.000 0.635 9 A CB -0.477 18.544 19.000 0.035 0.000 0.810 9 A HN 0.465 nan 8.150 nan 0.000 0.445 10 L N -0.649 120.603 121.223 0.049 0.000 2.056 10 L HA -0.122 4.220 4.340 0.003 0.000 0.207 10 L C 2.436 179.384 176.870 0.130 0.000 1.078 10 L CA 0.871 55.757 54.840 0.075 0.000 0.749 10 L CB -0.529 41.557 42.059 0.045 0.000 0.901 10 L HN 0.227 nan 8.230 nan 0.000 0.433 11 V N 0.090 120.035 119.914 0.052 0.000 2.427 11 V HA -0.280 3.841 4.120 0.003 0.000 0.248 11 V C 2.539 178.757 176.094 0.207 0.000 1.051 11 V CA 1.777 64.064 62.300 -0.021 0.000 1.048 11 V CB -0.534 31.075 31.823 -0.356 0.000 0.666 11 V HN 0.430 nan 8.190 nan 0.000 0.456 12 K N 0.105 120.639 120.400 0.223 0.000 2.025 12 K HA -0.191 4.131 4.320 0.003 0.000 0.207 12 K C 2.519 179.249 176.600 0.217 0.000 1.049 12 K CA 1.697 58.157 56.287 0.288 0.000 0.933 12 K CB -0.324 32.355 32.500 0.298 0.000 0.714 12 K HN 0.379 nan 8.250 nan 0.000 0.438 13 S N 0.265 116.078 115.700 0.190 0.000 2.356 13 S HA -0.146 4.325 4.470 0.003 0.000 0.223 13 S C 1.956 176.673 174.600 0.195 0.000 1.032 13 S CA 2.019 60.315 58.200 0.159 0.000 1.005 13 S CB -0.418 62.858 63.200 0.126 0.000 0.867 13 S HN 0.583 nan 8.310 nan 0.000 0.449 14 S N -0.887 114.992 115.700 0.298 0.000 2.428 14 S HA -0.095 4.377 4.470 0.003 0.000 0.230 14 S C 1.549 176.415 174.600 0.443 0.000 1.014 14 S CA 0.865 59.291 58.200 0.376 0.000 0.957 14 S CB -0.884 62.643 63.200 0.546 0.000 0.784 14 S HN 0.804 nan 8.310 nan 0.000 0.499 15 W N 2.504 124.017 121.300 0.354 0.000 2.436 15 W HA 0.151 4.812 4.660 0.002 0.000 0.284 15 W C 1.890 178.455 176.519 0.077 0.000 1.225 15 W CA 1.037 58.523 57.345 0.236 0.000 1.271 15 W CB -0.151 29.264 29.460 -0.075 0.000 1.114 15 W HN 0.344 nan 8.180 nan 0.000 0.559 16 E N 0.008 120.158 120.200 -0.082 0.000 2.106 16 E HA -0.219 4.132 4.350 0.003 0.000 0.192 16 E C 1.899 178.334 176.600 -0.276 0.000 0.984 16 E CA 1.553 57.764 56.400 -0.314 0.000 0.806 16 E CB -0.252 29.414 29.700 -0.057 0.000 0.750 16 E HN 0.428 nan 8.360 nan 0.000 0.458 17 E N 0.180 120.323 120.200 -0.094 0.000 2.110 17 E HA -0.200 4.151 4.350 0.003 0.000 0.193 17 E C 1.828 178.366 176.600 -0.103 0.000 0.988 17 E CA 0.809 57.168 56.400 -0.069 0.000 0.804 17 E CB -0.164 29.541 29.700 0.008 0.000 0.745 17 E HN 0.214 nan 8.360 nan 0.000 0.458 18 F N 2.170 121.934 119.950 -0.310 0.000 2.102 18 F HA -0.178 4.351 4.527 0.002 0.000 0.298 18 F C 1.979 177.611 175.800 -0.279 0.000 1.105 18 F CA 1.624 59.411 58.000 -0.355 0.000 1.239 18 F CB -0.155 38.596 39.000 -0.414 0.000 0.991 18 F HN -0.102 nan 8.300 nan 0.000 0.474 19 N N 0.361 118.760 118.700 -0.503 0.000 2.459 19 N HA -0.048 4.694 4.740 0.003 0.000 0.181 19 N C 1.596 176.856 175.510 -0.416 0.000 1.046 19 N CA 0.862 53.591 53.050 -0.535 0.000 0.904 19 N CB -0.245 37.709 38.487 -0.888 0.000 0.964 19 N HN 0.346 nan 8.380 nan 0.000 0.444 20 A N -0.467 122.137 122.820 -0.359 0.000 2.121 20 A HA -0.021 4.300 4.320 0.003 0.000 0.218 20 A C 0.962 178.374 177.584 -0.287 0.000 1.154 20 A CA 0.868 52.750 52.037 -0.258 0.000 0.679 20 A CB -0.310 18.585 19.000 -0.174 0.000 0.795 20 A HN 0.501 nan 8.150 nan 0.000 0.458 21 N N -0.250 118.203 118.700 -0.411 0.000 2.673 21 N HA 0.221 4.963 4.740 0.003 0.000 0.265 21 N C 0.500 175.611 175.510 -0.666 0.000 1.709 21 N CA -0.390 52.326 53.050 -0.556 0.000 0.792 21 N CB 0.274 38.301 38.487 -0.767 0.000 1.286 21 N HN 0.005 nan 8.380 nan 0.000 0.506 22 I N 1.303 121.574 120.570 -0.499 0.000 2.091 22 I HA -0.185 3.986 4.170 0.003 0.000 0.240 22 I C -0.684 175.271 176.117 -0.270 0.000 1.046 22 I CA 1.784 62.841 61.300 -0.406 0.000 1.306 22 I CB -2.017 35.863 38.000 -0.200 0.000 1.018 22 I HN 0.398 nan 8.210 nan 0.000 0.404 23 P HA -0.162 nan 4.420 nan 0.000 0.218 23 P C 1.762 178.994 177.300 -0.113 0.000 1.149 23 P CA 1.611 64.634 63.100 -0.128 0.000 0.817 23 P CB -0.077 31.544 31.700 -0.132 0.000 0.785 24 K N -1.013 119.245 120.400 -0.236 0.000 2.021 24 K HA -0.138 4.184 4.320 0.003 0.000 0.205 24 K C 2.163 178.708 176.600 -0.092 0.000 1.047 24 K CA 1.073 57.238 56.287 -0.203 0.000 0.943 24 K CB -0.343 31.925 32.500 -0.388 0.000 0.725 24 K HN 0.084 nan 8.250 nan 0.000 0.439 25 H N 0.186 119.117 119.070 -0.232 0.000 2.389 25 H HA -0.069 4.489 4.556 0.003 0.000 0.299 25 H C 2.282 177.604 175.328 -0.011 0.000 1.081 25 H CA 1.879 57.774 56.048 -0.255 0.000 1.345 25 H CB -0.609 28.648 29.762 -0.841 0.000 1.393 25 H HN 0.488 nan 8.280 nan 0.000 0.520 26 T N -1.632 112.984 114.554 0.103 0.000 2.857 26 T HA -0.183 4.169 4.350 0.003 0.000 0.266 26 T C 1.997 176.973 174.700 0.459 0.000 1.048 26 T CA 1.563 63.854 62.100 0.318 0.000 1.139 26 T CB -0.496 68.529 68.868 0.261 0.000 0.874 26 T HN 0.473 nan 8.240 nan 0.000 0.455 27 H N 1.181 120.385 119.070 0.224 0.000 2.389 27 H HA 0.163 4.721 4.556 0.002 0.000 0.299 27 H C 2.513 177.971 175.328 0.217 0.000 1.081 27 H CA 1.503 57.677 56.048 0.210 0.000 1.345 27 H CB -0.190 29.621 29.762 0.082 0.000 1.393 27 H HN 0.228 nan 8.280 nan 0.000 0.520 28 R N -0.092 120.521 120.500 0.188 0.000 2.092 28 R HA -0.095 4.247 4.340 0.003 0.000 0.231 28 R C 2.082 178.451 176.300 0.114 0.000 1.119 28 R CA 1.572 57.740 56.100 0.115 0.000 0.970 28 R CB -1.280 29.131 30.300 0.185 0.000 0.864 28 R HN 0.443 nan 8.270 nan 0.000 0.440 29 F N -0.159 119.829 119.950 0.065 0.000 2.102 29 F HA -0.118 4.410 4.527 0.002 0.000 0.298 29 F C 1.582 177.306 175.800 -0.127 0.000 1.105 29 F CA 1.566 59.592 58.000 0.044 0.000 1.239 29 F CB -0.607 38.500 39.000 0.178 0.000 0.991 29 F HN 0.027 nan 8.300 nan 0.000 0.474 30 F N 0.279 120.093 119.950 -0.227 0.000 2.171 30 F HA -0.225 4.304 4.527 0.003 0.000 0.300 30 F C 2.307 177.899 175.800 -0.346 0.000 1.090 30 F CA 0.851 58.630 58.000 -0.369 0.000 1.293 30 F CB -0.447 38.429 39.000 -0.206 0.000 1.013 30 F HN -0.012 nan 8.300 nan 0.000 0.486 31 I N -0.287 120.164 120.570 -0.199 0.000 2.315 31 I HA -0.242 3.930 4.170 0.003 0.000 0.248 31 I C 2.300 178.324 176.117 -0.155 0.000 1.117 31 I CA 1.407 62.596 61.300 -0.185 0.000 1.404 31 I CB -1.216 36.658 38.000 -0.210 0.000 1.071 31 I HN 0.191 nan 8.210 nan 0.000 0.419 32 L N -0.237 120.871 121.223 -0.193 0.000 2.093 32 L HA -0.148 4.193 4.340 0.003 0.000 0.208 32 L C 2.623 179.365 176.870 -0.214 0.000 1.085 32 L CA 0.658 55.397 54.840 -0.168 0.000 0.755 32 L CB -0.496 41.487 42.059 -0.128 0.000 0.904 32 L HN 0.008 nan 8.230 nan 0.000 0.435 33 V N -0.281 119.417 119.914 -0.361 0.000 2.295 33 V HA -0.284 3.838 4.120 0.003 0.000 0.246 33 V C 2.325 178.340 176.094 -0.132 0.000 1.049 33 V CA 1.440 63.549 62.300 -0.319 0.000 1.024 33 V CB -0.379 31.147 31.823 -0.495 0.000 0.648 33 V HN 0.266 nan 8.190 nan 0.000 0.447 34 L N -0.244 120.922 121.223 -0.094 0.000 2.201 34 L HA -0.075 4.266 4.340 0.003 0.000 0.212 34 L C 2.352 179.208 176.870 -0.024 0.000 1.105 34 L CA 1.508 56.336 54.840 -0.020 0.000 0.775 34 L CB -0.989 41.070 42.059 0.000 0.000 0.913 34 L HN 0.420 nan 8.230 nan 0.000 0.440 35 E N -0.765 119.405 120.200 -0.050 0.000 2.152 35 E HA -0.121 4.231 4.350 0.003 0.000 0.192 35 E C 2.242 178.823 176.600 -0.032 0.000 0.983 35 E CA 0.873 57.250 56.400 -0.038 0.000 0.818 35 E CB 0.039 29.711 29.700 -0.048 0.000 0.758 35 E HN 0.467 nan 8.360 nan 0.000 0.467 36 I N 0.171 120.715 120.570 -0.042 0.000 2.480 36 I HA -0.021 4.151 4.170 0.003 0.000 0.251 36 I C 0.783 176.896 176.117 -0.007 0.000 1.124 36 I CA 0.256 61.538 61.300 -0.031 0.000 1.444 36 I CB 0.431 38.403 38.000 -0.048 0.000 1.098 36 I HN -0.091 nan 8.210 nan 0.000 0.428 37 A N 0.581 123.404 122.820 0.005 0.000 2.768 37 A HA 0.434 4.755 4.320 0.003 0.000 0.298 37 A C -2.109 175.506 177.584 0.052 0.000 1.159 37 A CA -0.822 51.237 52.037 0.036 0.000 0.783 37 A CB 0.115 19.155 19.000 0.067 0.000 1.333 37 A HN -0.112 nan 8.150 nan 0.000 0.412 38 P HA -0.194 nan 4.420 nan 0.000 0.217 38 P C 1.624 178.961 177.300 0.061 0.000 1.148 38 P CA 1.999 65.125 63.100 0.044 0.000 0.828 38 P CB 0.218 31.936 31.700 0.030 0.000 0.783 39 A N 0.247 123.105 122.820 0.064 0.000 2.070 39 A HA -0.037 4.285 4.320 0.003 0.000 0.220 39 A C 2.331 179.967 177.584 0.087 0.000 1.159 39 A CA 1.648 53.726 52.037 0.068 0.000 0.656 39 A CB -1.410 17.631 19.000 0.069 0.000 0.800 39 A HN 0.218 nan 8.150 nan 0.000 0.453 40 A N 0.070 122.962 122.820 0.119 0.000 2.076 40 A HA -0.190 4.132 4.320 0.003 0.000 0.220 40 A C 2.032 179.729 177.584 0.188 0.000 1.160 40 A CA 1.920 54.041 52.037 0.140 0.000 0.653 40 A CB -0.469 18.655 19.000 0.207 0.000 0.801 40 A HN 0.610 nan 8.150 nan 0.000 0.455 41 K N 0.046 120.548 120.400 0.170 0.000 2.063 41 K HA -0.207 4.115 4.320 0.003 0.000 0.208 41 K C 1.055 177.718 176.600 0.104 0.000 1.048 41 K CA 1.724 58.119 56.287 0.179 0.000 0.928 41 K CB -0.283 32.274 32.500 0.095 0.000 0.713 41 K HN 0.482 nan 8.250 nan 0.000 0.442 42 D N 0.823 121.245 120.400 0.036 0.000 2.309 42 D HA -0.146 4.496 4.640 0.003 0.000 0.212 42 D C 1.792 178.041 176.300 -0.086 0.000 0.968 42 D CA 0.819 54.809 54.000 -0.017 0.000 0.882 42 D CB 0.100 40.893 40.800 -0.011 0.000 0.918 42 D HN 0.344 nan 8.370 nan 0.000 0.503 43 L N -0.498 120.620 121.223 -0.175 0.000 2.156 43 L HA -0.036 4.305 4.340 0.003 0.000 0.208 43 L C 0.593 177.174 176.870 -0.481 0.000 1.095 43 L CA 0.546 55.125 54.840 -0.434 0.000 0.770 43 L CB -0.178 41.339 42.059 -0.904 0.000 0.914 43 L HN -0.119 nan 8.230 nan 0.000 0.439 44 F N -0.148 119.637 119.950 -0.275 0.000 2.391 44 F HA 0.120 4.648 4.527 0.002 0.000 0.359 44 F C 1.638 177.132 175.800 -0.510 0.000 1.122 44 F CA -0.499 57.162 58.000 -0.565 0.000 1.120 44 F CB 1.177 39.689 39.000 -0.813 0.000 1.142 44 F HN -0.097 nan 8.300 nan 0.000 0.483 45 S N 2.792 118.327 115.700 -0.276 0.000 2.400 45 S HA -0.284 4.188 4.470 0.003 0.000 0.232 45 S C 1.553 176.156 174.600 0.005 0.000 1.025 45 S CA 1.369 59.527 58.200 -0.071 0.000 0.993 45 S CB -0.972 62.248 63.200 0.033 0.000 0.808 45 S HN 0.691 nan 8.310 nan 0.000 0.478 46 F N 0.174 120.170 119.950 0.077 0.000 2.797 46 F HA 0.507 5.036 4.527 0.002 0.000 0.302 46 F C 1.471 177.268 175.800 -0.005 0.000 1.130 46 F CA -0.367 57.645 58.000 0.021 0.000 1.387 46 F CB -0.311 38.681 39.000 -0.013 0.000 1.107 46 F HN 0.080 nan 8.300 nan 0.000 0.577 47 L N 0.012 121.226 121.223 -0.015 0.000 2.500 47 L HA 0.212 4.553 4.340 0.003 0.000 0.219 47 L C 0.791 177.673 176.870 0.019 0.000 1.057 47 L CA -0.073 54.778 54.840 0.018 0.000 0.854 47 L CB -0.201 41.843 42.059 -0.025 0.000 1.078 47 L HN -0.136 nan 8.230 nan 0.000 0.480 48 K N 1.311 121.710 120.400 -0.002 0.000 2.436 48 K HA 0.206 4.527 4.320 0.003 0.000 0.282 48 K C 0.983 177.593 176.600 0.017 0.000 1.044 48 K CA 0.818 57.108 56.287 0.004 0.000 1.028 48 K CB 0.404 32.899 32.500 -0.009 0.000 0.919 48 K HN 0.303 nan 8.250 nan 0.000 0.474 49 G N 1.911 110.721 108.800 0.017 0.000 2.234 49 G HA2 -0.319 3.643 3.960 0.003 0.000 0.235 49 G HA3 -0.319 3.643 3.960 0.003 0.000 0.235 49 G C 0.475 175.388 174.900 0.022 0.000 0.997 49 G CA 0.379 45.490 45.100 0.018 0.000 0.623 49 G HN 0.731 nan 8.290 nan 0.000 0.514 50 T N -1.805 112.766 114.554 0.028 0.000 2.732 50 T HA 0.670 5.021 4.350 0.003 0.000 0.287 50 T C 1.316 176.032 174.700 0.027 0.000 0.993 50 T CA 1.108 63.226 62.100 0.031 0.000 0.966 50 T CB 1.753 70.646 68.868 0.041 0.000 1.047 50 T HN 0.881 nan 8.240 nan 0.000 0.527 51 S N -0.698 115.018 115.700 0.028 0.000 2.748 51 S HA 0.244 4.715 4.470 0.003 0.000 0.241 51 S C 0.330 174.950 174.600 0.033 0.000 1.064 51 S CA -0.295 57.921 58.200 0.026 0.000 0.892 51 S CB -0.187 63.026 63.200 0.022 0.000 0.810 51 S HN 0.791 nan 8.310 nan 0.000 0.555 52 E N 1.177 121.399 120.200 0.038 0.000 2.227 52 E HA 0.411 4.763 4.350 0.003 0.000 0.268 52 E C -1.051 175.588 176.600 0.065 0.000 0.990 52 E CA -0.746 55.686 56.400 0.054 0.000 0.856 52 E CB 1.916 31.652 29.700 0.061 0.000 1.159 52 E HN 0.105 nan 8.360 nan 0.000 0.401 53 V N 4.314 124.279 119.914 0.084 0.000 2.434 53 V HA 0.022 4.143 4.120 0.003 0.000 0.281 53 V C -1.930 174.263 176.094 0.165 0.000 1.005 53 V CA -1.085 61.273 62.300 0.096 0.000 1.089 53 V CB -0.734 31.108 31.823 0.032 0.000 0.978 53 V HN 0.559 nan 8.190 nan 0.000 0.474 54 P HA 0.028 nan 4.420 nan 0.000 0.265 54 P C 0.174 177.512 177.300 0.064 0.000 1.187 54 P CA 0.244 63.373 63.100 0.049 0.000 0.766 54 P CB 0.572 32.280 31.700 0.013 0.000 0.820 55 Q N 1.193 120.972 119.800 -0.036 0.000 2.392 55 Q HA 0.099 4.440 4.340 0.003 0.000 0.219 55 Q C 0.073 176.000 176.000 -0.122 0.000 0.895 55 Q CA 0.622 56.331 55.803 -0.156 0.000 0.929 55 Q CB 0.090 28.625 28.738 -0.339 0.000 1.077 55 Q HN 0.524 nan 8.270 nan 0.000 0.532 56 N N 1.130 119.771 118.700 -0.098 0.000 2.599 56 N HA 0.084 4.826 4.740 0.003 0.000 0.309 56 N C -1.251 174.198 175.510 -0.101 0.000 1.743 56 N CA -0.129 52.862 53.050 -0.098 0.000 0.918 56 N CB 0.597 39.030 38.487 -0.089 0.000 1.339 56 N HN 0.040 nan 8.380 nan 0.000 0.493 57 N N 1.443 120.069 118.700 -0.124 0.000 2.426 57 N HA 0.192 4.933 4.740 0.003 0.000 0.257 57 N C -1.842 173.532 175.510 -0.227 0.000 1.002 57 N CA -1.834 51.116 53.050 -0.167 0.000 0.942 57 N CB 1.639 40.010 38.487 -0.193 0.000 1.112 57 N HN 0.016 nan 8.380 nan 0.000 0.499 58 P HA -0.075 nan 4.420 nan 0.000 0.218 58 P C 0.707 177.824 177.300 -0.304 0.000 1.149 58 P CA 1.160 64.143 63.100 -0.195 0.000 0.817 58 P CB 0.590 32.211 31.700 -0.133 0.000 0.785 59 E N -0.291 119.660 120.200 -0.415 0.000 2.028 59 E HA -0.122 4.229 4.350 0.003 0.000 0.191 59 E C 2.081 178.120 176.600 -0.935 0.000 0.988 59 E CA 0.587 56.583 56.400 -0.675 0.000 0.799 59 E CB -0.719 28.688 29.700 -0.488 0.000 0.755 59 E HN 0.157 nan 8.360 nan 0.000 0.447 60 L N 1.280 121.845 121.223 -1.096 0.000 2.021 60 L HA -0.327 4.014 4.340 0.003 0.000 0.215 60 L C 2.401 179.138 176.870 -0.222 0.000 1.074 60 L CA 1.675 55.908 54.840 -1.012 0.000 0.760 60 L CB -0.105 41.435 42.059 -0.866 0.000 0.889 60 L HN 0.168 nan 8.230 nan 0.000 0.433 61 Q N -0.733 118.957 119.800 -0.183 0.000 2.079 61 Q HA -0.159 4.183 4.340 0.003 0.000 0.200 61 Q C 2.327 178.363 176.000 0.061 0.000 0.974 61 Q CA 1.439 57.237 55.803 -0.009 0.000 0.840 61 Q CB -0.266 28.440 28.738 -0.054 0.000 0.898 61 Q HN 0.721 nan 8.270 nan 0.000 0.430 62 A N 0.569 123.378 122.820 -0.019 0.000 1.902 62 A HA -0.209 4.113 4.320 0.003 0.000 0.217 62 A C 1.586 179.327 177.584 0.261 0.000 1.181 62 A CA 1.438 53.523 52.037 0.079 0.000 0.623 62 A CB -0.761 18.224 19.000 -0.025 0.000 0.818 62 A HN 0.415 nan 8.150 nan 0.000 0.443 63 H N -0.970 118.175 119.070 0.125 0.000 2.307 63 H HA 0.024 4.581 4.556 0.002 0.000 0.303 63 H C 2.568 178.075 175.328 0.299 0.000 1.073 63 H CA 0.664 56.846 56.048 0.224 0.000 1.338 63 H CB -0.001 29.928 29.762 0.277 0.000 1.389 63 H HN 0.549 nan 8.280 nan 0.000 0.503 64 A N 0.941 124.046 122.820 0.476 0.000 1.978 64 A HA -0.131 4.191 4.320 0.003 0.000 0.220 64 A C 2.601 180.403 177.584 0.363 0.000 1.170 64 A CA 1.447 53.717 52.037 0.388 0.000 0.636 64 A CB -1.121 18.159 19.000 0.465 0.000 0.810 64 A HN 0.524 nan 8.150 nan 0.000 0.448 65 G N -0.274 108.746 108.800 0.366 0.000 2.422 65 G HA2 -0.219 3.742 3.960 0.003 0.000 0.218 65 G HA3 -0.219 3.742 3.960 0.003 0.000 0.218 65 G C 1.653 176.816 174.900 0.438 0.000 1.146 65 G CA 1.038 46.398 45.100 0.433 0.000 0.769 65 G HN 0.586 nan 8.290 nan 0.000 0.547 66 K N 0.046 120.649 120.400 0.339 0.000 2.097 66 K HA -0.009 4.312 4.320 0.003 0.000 0.206 66 K C 2.566 179.317 176.600 0.251 0.000 1.049 66 K CA 0.915 57.372 56.287 0.284 0.000 0.933 66 K CB -0.231 32.413 32.500 0.240 0.000 0.717 66 K HN 0.221 nan 8.250 nan 0.000 0.442 67 V N 0.936 120.993 119.914 0.239 0.000 2.252 67 V HA -0.267 3.854 4.120 0.003 0.000 0.249 67 V C 1.985 178.102 176.094 0.038 0.000 1.056 67 V CA 1.892 64.254 62.300 0.103 0.000 1.022 67 V CB -0.596 31.211 31.823 -0.026 0.000 0.641 67 V HN 0.186 nan 8.190 nan 0.000 0.445 68 F N 0.123 120.049 119.950 -0.040 0.000 2.234 68 F HA -0.113 4.416 4.527 0.002 0.000 0.299 68 F C 2.466 178.388 175.800 0.203 0.000 1.087 68 F CA 1.819 59.793 58.000 -0.043 0.000 1.340 68 F CB -0.256 38.418 39.000 -0.543 0.000 1.031 68 F HN 0.019 nan 8.300 nan 0.000 0.500 69 K N 0.667 121.334 120.400 0.445 0.000 2.097 69 K HA -0.128 4.194 4.320 0.003 0.000 0.205 69 K C 1.988 178.584 176.600 -0.006 0.000 1.050 69 K CA 0.988 57.385 56.287 0.183 0.000 0.938 69 K CB -0.210 32.469 32.500 0.299 0.000 0.718 69 K HN 0.303 nan 8.250 nan 0.000 0.442 70 L N 0.565 121.820 121.223 0.054 0.000 2.056 70 L HA -0.155 4.187 4.340 0.003 0.000 0.207 70 L C 2.298 179.122 176.870 -0.076 0.000 1.078 70 L CA 0.683 55.507 54.840 -0.026 0.000 0.749 70 L CB -0.269 41.794 42.059 0.007 0.000 0.901 70 L HN -0.015 nan 8.230 nan 0.000 0.433 71 V N -0.832 119.077 119.914 -0.009 0.000 2.490 71 V HA -0.334 3.787 4.120 0.003 0.000 0.250 71 V C 2.169 178.186 176.094 -0.128 0.000 1.061 71 V CA 1.880 64.181 62.300 0.001 0.000 1.064 71 V CB -0.810 31.127 31.823 0.190 0.000 0.670 71 V HN 0.478 nan 8.190 nan 0.000 0.461 72 Y N 1.307 121.447 120.300 -0.267 0.000 2.200 72 Y HA -0.198 4.354 4.550 0.002 0.000 0.290 72 Y C 2.505 178.162 175.900 -0.405 0.000 1.137 72 Y CA 1.969 59.794 58.100 -0.459 0.000 1.163 72 Y CB -0.055 38.023 38.460 -0.637 0.000 0.988 72 Y HN 0.296 nan 8.280 nan 0.000 0.518 73 E N 0.511 120.236 120.200 -0.791 0.000 2.106 73 E HA -0.171 4.180 4.350 0.003 0.000 0.192 73 E C 2.367 178.650 176.600 -0.529 0.000 0.984 73 E CA 0.775 56.683 56.400 -0.821 0.000 0.806 73 E CB -0.247 29.171 29.700 -0.470 0.000 0.750 73 E HN 0.631 nan 8.360 nan 0.000 0.458 74 A N 1.577 124.173 122.820 -0.372 0.000 1.908 74 A HA -0.166 4.156 4.320 0.003 0.000 0.218 74 A C 2.393 179.809 177.584 -0.280 0.000 1.181 74 A CA 1.757 53.631 52.037 -0.273 0.000 0.627 74 A CB -0.599 18.279 19.000 -0.202 0.000 0.818 74 A HN 0.300 nan 8.150 nan 0.000 0.445 75 A N -0.308 122.310 122.820 -0.337 0.000 1.930 75 A HA -0.008 4.314 4.320 0.003 0.000 0.217 75 A C 1.984 179.410 177.584 -0.264 0.000 1.175 75 A CA 1.504 53.362 52.037 -0.298 0.000 0.627 75 A CB -0.397 18.385 19.000 -0.364 0.000 0.815 75 A HN 0.419 nan 8.150 nan 0.000 0.443 76 I N -0.338 120.019 120.570 -0.354 0.000 2.286 76 I HA -0.202 3.969 4.170 0.003 0.000 0.245 76 I C 2.578 178.566 176.117 -0.215 0.000 1.104 76 I CA 1.641 62.775 61.300 -0.277 0.000 1.397 76 I CB -1.431 36.334 38.000 -0.392 0.000 1.072 76 I HN 0.537 nan 8.210 nan 0.000 0.417 77 Q N 0.974 120.626 119.800 -0.247 0.000 2.124 77 Q HA -0.180 4.162 4.340 0.003 0.000 0.202 77 Q C 2.433 178.347 176.000 -0.142 0.000 0.977 77 Q CA 1.412 57.105 55.803 -0.183 0.000 0.850 77 Q CB 0.007 28.631 28.738 -0.190 0.000 0.901 77 Q HN 0.454 nan 8.270 nan 0.000 0.429 78 L N 0.575 121.710 121.223 -0.148 0.000 2.042 78 L HA -0.202 4.140 4.340 0.003 0.000 0.210 78 L C 2.704 179.518 176.870 -0.094 0.000 1.076 78 L CA 1.356 56.128 54.840 -0.114 0.000 0.749 78 L CB -0.515 41.475 42.059 -0.115 0.000 0.893 78 L HN 0.359 nan 8.230 nan 0.000 0.432 79 E N 0.076 120.216 120.200 -0.100 0.000 2.106 79 E HA -0.154 4.198 4.350 0.003 0.000 0.192 79 E C 2.168 178.730 176.600 -0.064 0.000 0.984 79 E CA 1.297 57.651 56.400 -0.075 0.000 0.806 79 E CB 0.203 29.858 29.700 -0.074 0.000 0.750 79 E HN 0.302 nan 8.360 nan 0.000 0.458 80 V N 0.705 120.575 119.914 -0.073 0.000 2.255 80 V HA -0.192 3.930 4.120 0.003 0.000 0.243 80 V C 2.672 178.732 176.094 -0.057 0.000 1.038 80 V CA 2.324 64.587 62.300 -0.061 0.000 1.008 80 V CB -0.682 31.099 31.823 -0.070 0.000 0.645 80 V HN 0.483 nan 8.190 nan 0.000 0.449 81 T N -3.468 111.046 114.554 -0.066 0.000 3.040 81 T HA 0.333 4.685 4.350 0.003 0.000 0.252 81 T C 1.588 176.255 174.700 -0.055 0.000 1.064 81 T CA 1.270 63.334 62.100 -0.059 0.000 1.110 81 T CB 0.875 69.703 68.868 -0.067 0.000 0.921 81 T HN 0.983 nan 8.240 nan 0.000 0.480 82 G N 0.831 109.594 108.800 -0.060 0.000 2.213 82 G HA2 -0.159 3.802 3.960 0.003 0.000 0.236 82 G HA3 -0.159 3.802 3.960 0.003 0.000 0.236 82 G C 0.185 175.049 174.900 -0.061 0.000 0.991 82 G CA 0.345 45.412 45.100 -0.055 0.000 0.629 82 G HN 1.619 nan 8.290 nan 0.000 0.517 83 V N -2.364 117.508 119.914 -0.069 0.000 3.141 83 V HA 0.910 5.032 4.120 0.003 0.000 0.312 83 V C 0.097 176.136 176.094 -0.090 0.000 1.157 83 V CA -1.066 61.190 62.300 -0.073 0.000 1.041 83 V CB 2.178 33.962 31.823 -0.064 0.000 1.071 83 V HN 0.654 nan 8.190 nan 0.000 0.441 84 V N 2.138 121.997 119.914 -0.093 0.000 2.333 84 V HA 0.375 4.496 4.120 0.003 0.000 0.274 84 V C 0.132 176.171 176.094 -0.091 0.000 1.028 84 V CA -0.456 61.781 62.300 -0.105 0.000 0.851 84 V CB 1.094 32.849 31.823 -0.114 0.000 1.000 84 V HN 0.719 nan 8.190 nan 0.000 0.456 85 V N 4.363 124.224 119.914 -0.089 0.000 2.405 85 V HA 0.131 4.253 4.120 0.003 0.000 0.264 85 V C 0.851 176.905 176.094 -0.067 0.000 1.048 85 V CA -0.231 62.026 62.300 -0.073 0.000 0.966 85 V CB 0.783 32.564 31.823 -0.069 0.000 1.015 85 V HN 0.930 nan 8.190 nan 0.000 0.477 86 T N 5.616 120.135 114.554 -0.059 0.000 2.775 86 T HA 0.157 4.509 4.350 0.003 0.000 0.281 86 T C 0.138 174.815 174.700 -0.038 0.000 0.908 86 T CA -0.282 61.788 62.100 -0.050 0.000 1.123 86 T CB -0.259 68.581 68.868 -0.047 0.000 0.879 86 T HN 0.912 nan 8.240 nan 0.000 0.547 87 D N 2.291 122.671 120.400 -0.034 0.000 2.569 87 D HA 0.466 5.108 4.640 0.003 0.000 0.266 87 D C 1.461 177.754 176.300 -0.012 0.000 1.164 87 D CA -0.823 53.163 54.000 -0.023 0.000 1.071 87 D CB 0.698 41.483 40.800 -0.025 0.000 1.183 87 D HN 0.274 nan 8.370 nan 0.000 0.613 88 A N -0.021 122.796 122.820 -0.006 0.000 1.927 88 A HA -0.207 4.115 4.320 0.003 0.000 0.220 88 A C 2.100 179.690 177.584 0.009 0.000 1.185 88 A CA 2.741 54.780 52.037 0.002 0.000 0.639 88 A CB -1.388 17.615 19.000 0.005 0.000 0.820 88 A HN 0.698 nan 8.150 nan 0.000 0.451 89 T N 0.397 114.956 114.554 0.010 0.000 2.708 89 T HA -0.067 4.284 4.350 0.003 0.000 0.266 89 T C 1.775 176.491 174.700 0.026 0.000 1.037 89 T CA 1.456 63.568 62.100 0.020 0.000 1.146 89 T CB -0.372 68.507 68.868 0.018 0.000 0.865 89 T HN 0.404 nan 8.240 nan 0.000 0.435 90 L N 0.492 121.723 121.223 0.013 0.000 2.141 90 L HA -0.054 4.287 4.340 0.003 0.000 0.209 90 L C 2.535 179.421 176.870 0.027 0.000 1.094 90 L CA 1.218 56.068 54.840 0.016 0.000 0.763 90 L CB -0.518 41.531 42.059 -0.016 0.000 0.908 90 L HN 0.264 nan 8.230 nan 0.000 0.437 91 K N -0.022 120.388 120.400 0.017 0.000 2.148 91 K HA -0.160 4.161 4.320 0.003 0.000 0.204 91 K C 1.748 178.369 176.600 0.034 0.000 1.050 91 K CA 1.407 57.706 56.287 0.020 0.000 0.942 91 K CB -0.196 32.309 32.500 0.009 0.000 0.724 91 K HN 0.194 nan 8.250 nan 0.000 0.446 92 N N 1.166 119.886 118.700 0.033 0.000 2.300 92 N HA -0.031 4.711 4.740 0.003 0.000 0.179 92 N C 1.593 177.128 175.510 0.042 0.000 1.016 92 N CA 0.491 53.559 53.050 0.030 0.000 0.876 92 N CB 0.053 38.553 38.487 0.022 0.000 0.979 92 N HN 0.046 nan 8.380 nan 0.000 0.432 93 L N -0.457 120.812 121.223 0.077 0.000 2.046 93 L HA -0.061 4.281 4.340 0.003 0.000 0.208 93 L C 2.310 179.355 176.870 0.291 0.000 1.077 93 L CA 1.386 56.320 54.840 0.157 0.000 0.747 93 L CB -0.917 41.270 42.059 0.213 0.000 0.896 93 L HN 0.342 nan 8.230 nan 0.000 0.432 94 G N -1.272 107.645 108.800 0.195 0.000 2.422 94 G HA2 -0.305 3.657 3.960 0.003 0.000 0.218 94 G HA3 -0.305 3.657 3.960 0.003 0.000 0.218 94 G C 1.803 176.793 174.900 0.151 0.000 1.146 94 G CA 1.036 46.250 45.100 0.190 0.000 0.769 94 G HN 0.383 nan 8.290 nan 0.000 0.547 95 S N -0.367 115.382 115.700 0.081 0.000 2.345 95 S HA -0.137 4.335 4.470 0.003 0.000 0.220 95 S C 2.478 177.082 174.600 0.007 0.000 1.031 95 S CA 1.740 59.962 58.200 0.037 0.000 0.996 95 S CB -0.525 62.686 63.200 0.018 0.000 0.882 95 S HN 0.326 nan 8.310 nan 0.000 0.445 96 V N 1.483 121.374 119.914 -0.038 0.000 2.490 96 V HA -0.158 3.964 4.120 0.003 0.000 0.250 96 V C 1.929 177.924 176.094 -0.164 0.000 1.061 96 V CA 2.684 64.913 62.300 -0.118 0.000 1.064 96 V CB -0.912 30.804 31.823 -0.177 0.000 0.670 96 V HN 0.705 nan 8.190 nan 0.000 0.461 97 H N -0.636 118.444 119.070 0.018 0.000 2.357 97 H HA -0.074 4.484 4.556 0.003 0.000 0.301 97 H C 2.298 177.633 175.328 0.012 0.000 1.082 97 H CA 2.011 58.069 56.048 0.017 0.000 1.342 97 H CB -0.284 29.527 29.762 0.081 0.000 1.389 97 H HN 0.376 nan 8.280 nan 0.000 0.511 98 V N 0.071 120.061 119.914 0.127 0.000 2.343 98 V HA -0.267 3.855 4.120 0.003 0.000 0.247 98 V C 2.201 178.310 176.094 0.025 0.000 1.051 98 V CA 2.074 64.420 62.300 0.077 0.000 1.036 98 V CB -0.455 31.408 31.823 0.066 0.000 0.654 98 V HN 0.430 nan 8.190 nan 0.000 0.451 99 S N -0.578 115.121 115.700 -0.001 0.000 2.382 99 S HA -0.131 4.340 4.470 0.003 0.000 0.228 99 S C 1.821 176.396 174.600 -0.041 0.000 1.027 99 S CA 0.967 59.155 58.200 -0.021 0.000 0.991 99 S CB -0.216 62.968 63.200 -0.027 0.000 0.823 99 S HN 0.449 nan 8.310 nan 0.000 0.469 100 K N 0.636 120.996 120.400 -0.067 0.000 2.487 100 K HA 0.176 4.498 4.320 0.003 0.000 0.192 100 K C 1.224 177.760 176.600 -0.106 0.000 1.027 100 K CA 0.542 56.762 56.287 -0.112 0.000 1.054 100 K CB -0.357 32.036 32.500 -0.178 0.000 0.824 100 K HN 0.466 nan 8.250 nan 0.000 0.510 101 G N 1.259 110.032 108.800 -0.045 0.000 2.147 101 G HA2 -0.231 3.731 3.960 0.003 0.000 0.244 101 G HA3 -0.231 3.731 3.960 0.003 0.000 0.244 101 G C 0.095 175.015 174.900 0.034 0.000 1.005 101 G CA 0.176 45.271 45.100 -0.008 0.000 0.713 101 G HN 0.108 nan 8.290 nan 0.000 0.515 102 V N 0.430 120.365 119.914 0.035 0.000 2.555 102 V HA 0.654 4.775 4.120 0.003 0.000 0.286 102 V C 0.908 177.184 176.094 0.304 0.000 1.044 102 V CA 0.330 62.709 62.300 0.133 0.000 1.026 102 V CB 1.182 33.055 31.823 0.083 0.000 0.981 102 V HN 1.125 nan 8.190 nan 0.000 0.480 103 A N 2.996 126.131 122.820 0.525 0.000 2.313 103 A HA 0.578 4.899 4.320 0.003 0.000 0.323 103 A C 0.798 178.567 177.584 0.307 0.000 1.133 103 A CA -0.546 51.648 52.037 0.262 0.000 0.847 103 A CB 0.717 19.744 19.000 0.046 0.000 1.308 103 A HN 0.731 nan 8.150 nan 0.000 0.475 104 D N 0.566 121.121 120.400 0.258 0.000 2.190 104 D HA -0.127 4.515 4.640 0.003 0.000 0.200 104 D C 1.867 178.353 176.300 0.310 0.000 0.992 104 D CA 2.026 56.218 54.000 0.319 0.000 0.854 104 D CB -0.198 40.668 40.800 0.110 0.000 0.936 104 D HN 0.598 nan 8.370 nan 0.000 0.462 105 A N -0.512 122.373 122.820 0.108 0.000 2.206 105 A HA -0.092 4.229 4.320 0.003 0.000 0.211 105 A C 1.580 179.182 177.584 0.030 0.000 1.158 105 A CA 0.740 52.798 52.037 0.034 0.000 0.761 105 A CB -0.669 18.286 19.000 -0.075 0.000 0.801 105 A HN 0.340 nan 8.150 nan 0.000 0.473 106 H N -1.869 117.255 119.070 0.090 0.000 2.395 106 H HA -0.038 4.520 4.556 0.003 0.000 0.299 106 H C 1.503 176.798 175.328 -0.055 0.000 1.070 106 H CA 1.623 57.658 56.048 -0.022 0.000 1.356 106 H CB -0.155 29.536 29.762 -0.118 0.000 1.401 106 H HN 0.557 nan 8.280 nan 0.000 0.524 107 F N 0.633 120.685 119.950 0.170 0.000 2.115 107 F HA -0.164 4.364 4.527 0.002 0.000 0.300 107 F C -0.566 175.341 175.800 0.178 0.000 1.092 107 F CA 0.950 59.070 58.000 0.200 0.000 1.245 107 F CB -1.567 37.549 39.000 0.194 0.000 0.995 107 F HN 0.241 nan 8.300 nan 0.000 0.481 108 P HA -0.073 nan 4.420 nan 0.000 0.221 108 P C 1.907 179.217 177.300 0.016 0.000 1.150 108 P CA 1.001 64.159 63.100 0.096 0.000 0.800 108 P CB -0.066 31.679 31.700 0.076 0.000 0.787 109 V N 0.053 119.985 119.914 0.031 0.000 2.223 109 V HA -0.204 3.918 4.120 0.003 0.000 0.244 109 V C 2.545 178.601 176.094 -0.064 0.000 1.045 109 V CA 1.934 64.228 62.300 -0.011 0.000 1.000 109 V CB -1.330 30.509 31.823 0.028 0.000 0.635 109 V HN -0.055 nan 8.190 nan 0.000 0.445 110 V N -0.019 119.869 119.914 -0.044 0.000 2.490 110 V HA -0.271 3.850 4.120 0.003 0.000 0.250 110 V C 2.388 178.376 176.094 -0.176 0.000 1.061 110 V CA 2.212 64.501 62.300 -0.019 0.000 1.064 110 V CB -0.757 31.118 31.823 0.088 0.000 0.670 110 V HN 0.569 nan 8.190 nan 0.000 0.461 111 K N -0.000 120.134 120.400 -0.442 0.000 2.002 111 K HA -0.199 4.122 4.320 0.003 0.000 0.209 111 K C 2.205 178.565 176.600 -0.399 0.000 1.048 111 K CA 1.564 57.316 56.287 -0.893 0.000 0.930 111 K CB -0.064 32.025 32.500 -0.684 0.000 0.714 111 K HN 0.359 nan 8.250 nan 0.000 0.438 112 E N 0.294 120.368 120.200 -0.210 0.000 2.106 112 E HA -0.133 4.219 4.350 0.003 0.000 0.192 112 E C 1.932 178.474 176.600 -0.097 0.000 0.984 112 E CA 1.073 57.401 56.400 -0.120 0.000 0.806 112 E CB -0.226 29.430 29.700 -0.074 0.000 0.750 112 E HN 0.433 nan 8.360 nan 0.000 0.458 113 A N 1.229 123.992 122.820 -0.095 0.000 1.902 113 A HA -0.143 4.178 4.320 0.003 0.000 0.217 113 A C 2.316 179.962 177.584 0.103 0.000 1.181 113 A CA 1.106 53.115 52.037 -0.046 0.000 0.623 113 A CB -0.588 18.288 19.000 -0.207 0.000 0.818 113 A HN 0.172 nan 8.150 nan 0.000 0.443 114 I N -0.610 119.987 120.570 0.046 0.000 2.286 114 I HA -0.199 3.973 4.170 0.003 0.000 0.245 114 I C 2.319 178.388 176.117 -0.081 0.000 1.104 114 I CA 0.902 62.188 61.300 -0.022 0.000 1.397 114 I CB -0.272 37.527 38.000 -0.335 0.000 1.072 114 I HN 0.279 nan 8.210 nan 0.000 0.417 115 L N 0.447 121.606 121.223 -0.106 0.000 2.093 115 L HA -0.178 4.163 4.340 0.003 0.000 0.208 115 L C 2.520 179.354 176.870 -0.059 0.000 1.085 115 L CA 1.405 56.206 54.840 -0.065 0.000 0.755 115 L CB -0.440 41.617 42.059 -0.004 0.000 0.904 115 L HN 0.174 nan 8.230 nan 0.000 0.435 116 K N -0.706 119.661 120.400 -0.055 0.000 2.062 116 K HA -0.091 4.230 4.320 0.003 0.000 0.205 116 K C 2.091 178.663 176.600 -0.047 0.000 1.051 116 K CA 1.621 57.869 56.287 -0.065 0.000 0.941 116 K CB -0.240 32.228 32.500 -0.053 0.000 0.719 116 K HN 0.212 nan 8.250 nan 0.000 0.440 117 T N 2.036 116.603 114.554 0.023 0.000 2.684 117 T HA -0.108 4.243 4.350 0.003 0.000 0.267 117 T C 1.799 176.461 174.700 -0.063 0.000 1.036 117 T CA 1.060 63.199 62.100 0.065 0.000 1.148 117 T CB -0.088 68.960 68.868 0.301 0.000 0.863 117 T HN 0.061 nan 8.240 nan 0.000 0.436 118 I N 1.164 121.651 120.570 -0.138 0.000 2.394 118 I HA -0.061 4.111 4.170 0.003 0.000 0.251 118 I C 2.355 178.404 176.117 -0.113 0.000 1.136 118 I CA 1.246 62.386 61.300 -0.267 0.000 1.425 118 I CB -0.893 36.715 38.000 -0.652 0.000 1.079 118 I HN 0.281 nan 8.210 nan 0.000 0.425 119 K N 1.225 121.567 120.400 -0.097 0.000 2.097 119 K HA -0.164 4.157 4.320 0.003 0.000 0.205 119 K C 1.891 178.404 176.600 -0.145 0.000 1.050 119 K CA 1.256 57.442 56.287 -0.168 0.000 0.938 119 K CB 0.153 32.417 32.500 -0.392 0.000 0.718 119 K HN 0.344 nan 8.250 nan 0.000 0.442 120 E N -0.108 120.021 120.200 -0.118 0.000 2.152 120 E HA -0.116 4.235 4.350 0.003 0.000 0.192 120 E C 1.931 178.483 176.600 -0.080 0.000 0.983 120 E CA 0.929 57.277 56.400 -0.087 0.000 0.818 120 E CB 0.209 29.878 29.700 -0.052 0.000 0.758 120 E HN 0.078 nan 8.360 nan 0.000 0.467 121 V N 1.326 121.160 119.914 -0.133 0.000 2.358 121 V HA -0.180 3.942 4.120 0.003 0.000 0.246 121 V C 2.398 178.465 176.094 -0.044 0.000 1.047 121 V CA 1.736 63.928 62.300 -0.180 0.000 1.035 121 V CB -0.180 31.452 31.823 -0.320 0.000 0.658 121 V HN 0.287 nan 8.190 nan 0.000 0.452 122 V N -1.980 117.945 119.914 0.019 0.000 3.506 122 V HA 0.476 4.597 4.120 0.003 0.000 0.263 122 V C 1.579 177.738 176.094 0.108 0.000 1.203 122 V CA 0.700 63.058 62.300 0.096 0.000 1.133 122 V CB -0.776 31.153 31.823 0.176 0.000 0.802 122 V HN 0.571 nan 8.190 nan 0.000 0.459 123 G N 1.503 110.345 108.800 0.070 0.000 2.702 123 G HA2 -0.409 3.553 3.960 0.003 0.000 0.342 123 G HA3 -0.409 3.553 3.960 0.003 0.000 0.342 123 G C 1.356 176.329 174.900 0.123 0.000 1.258 123 G CA 1.613 46.744 45.100 0.053 0.000 0.990 123 G HN 1.613 nan 8.290 nan 0.000 0.548 124 A N -0.262 122.619 122.820 0.102 0.000 2.172 124 A HA 0.118 4.440 4.320 0.003 0.000 0.216 124 A C 2.084 179.755 177.584 0.146 0.000 1.154 124 A CA 2.182 54.289 52.037 0.118 0.000 0.701 124 A CB -0.297 18.749 19.000 0.077 0.000 0.789 124 A HN 0.609 nan 8.150 nan 0.000 0.465 125 K N -1.829 118.662 120.400 0.151 0.000 2.444 125 K HA -0.014 4.307 4.320 0.003 0.000 0.193 125 K C -0.128 176.571 176.600 0.165 0.000 1.024 125 K CA -0.388 55.977 56.287 0.131 0.000 1.077 125 K CB 0.044 32.608 32.500 0.106 0.000 0.833 125 K HN 0.625 nan 8.250 nan 0.000 0.517 126 W N 2.694 124.017 121.300 0.039 0.000 2.210 126 W HA -0.032 4.629 4.660 0.002 0.000 0.330 126 W C 0.260 176.807 176.519 0.047 0.000 1.334 126 W CA 0.576 57.948 57.345 0.045 0.000 1.227 126 W CB 0.591 30.067 29.460 0.028 0.000 1.178 126 W HN -0.035 nan 8.180 nan 0.000 0.560 127 S N 2.605 117.944 115.700 -0.600 0.000 2.618 127 S HA 0.344 4.816 4.470 0.003 0.000 0.277 127 S C 0.273 174.343 174.600 -0.883 0.000 1.138 127 S CA -0.851 57.039 58.200 -0.516 0.000 0.844 127 S CB 1.957 65.023 63.200 -0.224 0.000 1.127 127 S HN 0.654 nan 8.310 nan 0.000 0.474 128 E N 0.599 120.494 120.200 -0.508 0.000 2.110 128 E HA -0.172 4.179 4.350 0.003 0.000 0.193 128 E C 1.535 177.962 176.600 -0.288 0.000 0.988 128 E CA 1.320 57.480 56.400 -0.400 0.000 0.804 128 E CB -0.153 29.454 29.700 -0.154 0.000 0.745 128 E HN 0.807 nan 8.360 nan 0.000 0.458 129 E N 0.933 121.007 120.200 -0.210 0.000 2.097 129 E HA -0.223 4.128 4.350 0.003 0.000 0.196 129 E C 1.887 178.410 176.600 -0.129 0.000 1.000 129 E CA 0.861 57.183 56.400 -0.131 0.000 0.804 129 E CB -0.092 29.553 29.700 -0.090 0.000 0.740 129 E HN 0.143 nan 8.360 nan 0.000 0.454 130 L N 0.894 121.996 121.223 -0.201 0.000 2.095 130 L HA -0.047 4.295 4.340 0.003 0.000 0.204 130 L C 1.976 178.857 176.870 0.018 0.000 1.080 130 L CA 1.906 56.693 54.840 -0.088 0.000 0.759 130 L CB -0.775 41.197 42.059 -0.145 0.000 0.914 130 L HN 0.254 nan 8.230 nan 0.000 0.439 131 N N -1.116 117.465 118.700 -0.199 0.000 2.166 131 N HA -0.236 4.506 4.740 0.003 0.000 0.186 131 N C 1.980 177.558 175.510 0.113 0.000 1.019 131 N CA 1.472 54.555 53.050 0.055 0.000 0.856 131 N CB 0.044 38.535 38.487 0.007 0.000 0.993 131 N HN 0.545 nan 8.380 nan 0.000 0.426 132 S N 0.316 116.018 115.700 0.005 0.000 2.368 132 S HA -0.035 4.437 4.470 0.003 0.000 0.224 132 S C 2.158 176.788 174.600 0.049 0.000 1.029 132 S CA 1.152 59.369 58.200 0.028 0.000 0.988 132 S CB -0.365 62.825 63.200 -0.016 0.000 0.838 132 S HN 0.426 nan 8.310 nan 0.000 0.462 133 A N 0.229 123.070 122.820 0.035 0.000 1.902 133 A HA 0.006 4.328 4.320 0.003 0.000 0.217 133 A C 1.884 179.462 177.584 -0.010 0.000 1.181 133 A CA 1.332 53.364 52.037 -0.009 0.000 0.623 133 A CB -1.274 17.696 19.000 -0.050 0.000 0.818 133 A HN 0.794 nan 8.150 nan 0.000 0.443 134 W N 0.043 121.379 121.300 0.060 0.000 2.467 134 W HA -0.019 4.642 4.660 0.002 0.000 0.275 134 W C 2.528 179.107 176.519 0.099 0.000 1.239 134 W CA 1.593 58.996 57.345 0.095 0.000 1.266 134 W CB -0.432 29.099 29.460 0.119 0.000 1.112 134 W HN 0.228 nan 8.180 nan 0.000 0.576 135 T N 0.687 115.427 114.554 0.310 0.000 2.770 135 T HA -0.153 4.199 4.350 0.003 0.000 0.263 135 T C 1.756 176.557 174.700 0.168 0.000 1.039 135 T CA 1.465 63.697 62.100 0.221 0.000 1.142 135 T CB -0.357 68.607 68.868 0.160 0.000 0.868 135 T HN 0.008 nan 8.240 nan 0.000 0.435 136 I N 1.497 122.127 120.570 0.100 0.000 2.127 136 I HA -0.200 3.971 4.170 0.003 0.000 0.241 136 I C 2.968 179.102 176.117 0.028 0.000 1.075 136 I CA 1.283 62.610 61.300 0.045 0.000 1.334 136 I CB -0.570 37.431 38.000 0.002 0.000 1.040 136 I HN 0.181 nan 8.210 nan 0.000 0.405 137 A N -0.034 122.787 122.820 0.000 0.000 1.940 137 A HA -0.289 4.033 4.320 0.003 0.000 0.219 137 A C 2.303 179.904 177.584 0.029 0.000 1.176 137 A CA 1.738 53.743 52.037 -0.053 0.000 0.631 137 A CB -1.024 17.872 19.000 -0.174 0.000 0.814 137 A HN 0.552 nan 8.150 nan 0.000 0.446 138 Y N 0.666 120.992 120.300 0.044 0.000 2.184 138 Y HA -0.154 4.397 4.550 0.003 0.000 0.290 138 Y C 2.004 177.922 175.900 0.030 0.000 1.129 138 Y CA 1.870 60.006 58.100 0.061 0.000 1.144 138 Y CB -0.147 38.379 38.460 0.109 0.000 0.995 138 Y HN 0.326 nan 8.280 nan 0.000 0.513 139 D N 0.133 120.671 120.400 0.229 0.000 2.104 139 D HA -0.179 4.462 4.640 0.003 0.000 0.194 139 D C 2.023 178.307 176.300 -0.026 0.000 0.994 139 D CA 1.665 55.738 54.000 0.123 0.000 0.830 139 D CB -0.190 40.675 40.800 0.109 0.000 0.959 139 D HN 0.411 nan 8.370 nan 0.000 0.452 140 E N 0.078 120.256 120.200 -0.038 0.000 2.110 140 E HA -0.133 4.219 4.350 0.003 0.000 0.193 140 E C 2.187 178.705 176.600 -0.137 0.000 0.988 140 E CA 0.258 56.610 56.400 -0.080 0.000 0.804 140 E CB -0.339 29.317 29.700 -0.073 0.000 0.745 140 E HN 0.236 nan 8.360 nan 0.000 0.458 141 L N 0.615 121.732 121.223 -0.176 0.000 2.156 141 L HA 0.045 4.387 4.340 0.003 0.000 0.208 141 L C 2.093 178.786 176.870 -0.296 0.000 1.095 141 L CA 1.542 56.248 54.840 -0.224 0.000 0.770 141 L CB -0.539 41.380 42.059 -0.233 0.000 0.914 141 L HN 0.017 nan 8.230 nan 0.000 0.439 142 A N -0.502 122.074 122.820 -0.407 0.000 1.968 142 A HA -0.103 4.218 4.320 0.003 0.000 0.217 142 A C 2.243 179.580 177.584 -0.413 0.000 1.169 142 A CA 1.567 53.322 52.037 -0.471 0.000 0.638 142 A CB -0.702 18.028 19.000 -0.450 0.000 0.812 142 A HN 0.456 nan 8.150 nan 0.000 0.446 143 I N -0.202 120.210 120.570 -0.264 0.000 2.208 143 I HA -0.238 3.933 4.170 0.003 0.000 0.245 143 I C 2.284 178.279 176.117 -0.202 0.000 1.097 143 I CA 1.287 62.462 61.300 -0.209 0.000 1.363 143 I CB -0.259 37.663 38.000 -0.131 0.000 1.051 143 I HN 0.175 nan 8.210 nan 0.000 0.413 144 V N 0.969 120.771 119.914 -0.186 0.000 2.307 144 V HA -0.243 3.878 4.120 0.003 0.000 0.245 144 V C 2.244 178.248 176.094 -0.149 0.000 1.045 144 V CA 1.704 63.916 62.300 -0.146 0.000 1.024 144 V CB -0.406 31.344 31.823 -0.121 0.000 0.651 144 V HN 0.325 nan 8.190 nan 0.000 0.449 145 I N -0.401 120.060 120.570 -0.182 0.000 2.394 145 I HA -0.208 3.964 4.170 0.003 0.000 0.251 145 I C 2.509 178.520 176.117 -0.176 0.000 1.136 145 I CA 1.443 62.662 61.300 -0.135 0.000 1.425 145 I CB -0.356 37.589 38.000 -0.091 0.000 1.079 145 I HN 0.235 nan 8.210 nan 0.000 0.425 146 K N 0.873 121.053 120.400 -0.366 0.000 2.148 146 K HA -0.189 4.133 4.320 0.003 0.000 0.204 146 K C 2.149 178.637 176.600 -0.187 0.000 1.050 146 K CA 1.056 57.121 56.287 -0.369 0.000 0.942 146 K CB -0.007 32.164 32.500 -0.548 0.000 0.724 146 K HN 0.150 nan 8.250 nan 0.000 0.446 147 K N 0.929 121.231 120.400 -0.163 0.000 2.026 147 K HA -0.159 4.162 4.320 0.003 0.000 0.208 147 K C 1.552 178.116 176.600 -0.060 0.000 1.048 147 K CA 1.436 57.662 56.287 -0.102 0.000 0.929 147 K CB 0.177 32.620 32.500 -0.095 0.000 0.713 147 K HN -0.004 nan 8.250 nan 0.000 0.439 148 E N 0.419 120.589 120.200 -0.050 0.000 2.265 148 E HA -0.176 4.175 4.350 0.003 0.000 0.196 148 E C 1.921 178.532 176.600 0.019 0.000 0.996 148 E CA 1.093 57.487 56.400 -0.010 0.000 0.832 148 E CB -0.139 29.564 29.700 0.004 0.000 0.756 148 E HN 0.490 nan 8.360 nan 0.000 0.491 149 M N 0.480 120.093 119.600 0.021 0.000 2.156 149 M HA -0.116 4.365 4.480 0.003 0.000 0.264 149 M C 1.523 177.845 176.300 0.037 0.000 1.067 149 M CA 1.189 56.524 55.300 0.058 0.000 1.131 149 M CB -0.075 32.573 32.600 0.080 0.000 1.368 149 M HN -0.116 nan 8.290 nan 0.000 0.416 150 D N 0.762 121.166 120.400 0.007 0.000 2.117 150 D HA -0.144 4.497 4.640 0.003 0.000 0.197 150 D C 1.386 177.688 176.300 0.004 0.000 0.987 150 D CA 1.304 55.306 54.000 0.002 0.000 0.829 150 D CB -0.428 40.360 40.800 -0.020 0.000 0.961 150 D HN 0.278 nan 8.370 nan 0.000 0.460 151 D N -0.206 120.193 120.400 -0.001 0.000 2.218 151 D HA -0.057 4.584 4.640 0.003 0.000 0.204 151 D C 1.651 177.957 176.300 0.011 0.000 0.976 151 D CA 1.078 55.079 54.000 0.001 0.000 0.853 151 D CB -0.117 40.680 40.800 -0.005 0.000 0.939 151 D HN 0.190 nan 8.370 nan 0.000 0.481 152 A N -0.153 122.679 122.820 0.021 0.000 2.178 152 A HA 0.502 4.823 4.320 0.003 0.000 0.211 152 A C 1.298 178.896 177.584 0.024 0.000 1.157 152 A CA 0.448 52.500 52.037 0.025 0.000 0.780 152 A CB -0.048 18.975 19.000 0.037 0.000 0.828 152 A HN 0.212 nan 8.150 nan 0.000 0.476 153 A N 0.000 122.835 122.820 0.025 0.000 2.254 153 A HA 0.000 4.322 4.320 0.003 0.000 0.244 153 A CA 0.000 52.052 52.037 0.024 0.000 0.836 153 A CB 0.000 19.017 19.000 0.029 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486