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 2lh6_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 0.000 174.885 174.900 -0.025 0.000 0.946 1 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 2 A N -0.974 121.830 122.820 -0.026 0.000 3.995 2 A HA -0.087 4.234 4.320 0.003 0.000 0.247 2 A C 1.008 178.566 177.584 -0.045 0.000 0.802 2 A CA 1.387 53.404 52.037 -0.033 0.000 1.413 2 A CB -1.720 17.262 19.000 -0.029 0.000 1.038 2 A HN 1.860 nan 8.150 nan 0.000 0.728 3 L N -1.095 120.100 121.223 -0.046 0.000 2.411 3 L HA -0.091 4.250 4.340 0.003 0.000 0.718 3 L C 0.499 177.340 176.870 -0.048 0.000 1.181 3 L CA 0.366 55.172 54.840 -0.057 0.000 1.407 3 L CB -2.190 39.819 42.059 -0.083 0.000 2.162 3 L HN 1.364 nan 8.230 nan 0.000 0.965 4 T N -3.560 110.971 114.554 -0.038 0.000 2.788 4 T HA 0.236 4.587 4.350 0.003 0.000 0.287 4 T C 1.102 175.783 174.700 -0.031 0.000 1.007 4 T CA 0.191 62.272 62.100 -0.031 0.000 1.005 4 T CB 1.652 70.506 68.868 -0.024 0.000 1.012 4 T HN 0.544 nan 8.240 nan 0.000 0.530 5 E N 0.138 120.324 120.200 -0.024 0.000 2.160 5 E HA -0.181 4.170 4.350 0.003 0.000 0.195 5 E C 2.178 178.770 176.600 -0.014 0.000 0.991 5 E CA 1.416 57.804 56.400 -0.020 0.000 0.810 5 E CB -0.249 29.442 29.700 -0.014 0.000 0.742 5 E HN 0.795 nan 8.360 nan 0.000 0.466 6 S N -0.087 115.605 115.700 -0.013 0.000 2.371 6 S HA -0.206 4.266 4.470 0.003 0.000 0.224 6 S C 1.993 176.587 174.600 -0.011 0.000 1.029 6 S CA 1.077 59.272 58.200 -0.008 0.000 0.978 6 S CB -0.274 62.921 63.200 -0.009 0.000 0.833 6 S HN 0.318 nan 8.310 nan 0.000 0.466 7 Q N 0.905 120.692 119.800 -0.022 0.000 2.135 7 Q HA 0.007 4.349 4.340 0.003 0.000 0.204 7 Q C 2.532 178.511 176.000 -0.035 0.000 0.981 7 Q CA 1.534 57.320 55.803 -0.029 0.000 0.856 7 Q CB -0.493 28.221 28.738 -0.041 0.000 0.902 7 Q HN 0.818 nan 8.270 nan 0.000 0.425 8 A N 0.559 123.356 122.820 -0.040 0.000 1.970 8 A HA 0.041 4.362 4.320 0.003 0.000 0.216 8 A C 2.216 179.800 177.584 0.001 0.000 1.170 8 A CA 1.132 53.140 52.037 -0.048 0.000 0.645 8 A CB -0.468 18.494 19.000 -0.063 0.000 0.816 8 A HN 0.375 nan 8.150 nan 0.000 0.447 9 A N -0.063 122.766 122.820 0.014 0.000 1.972 9 A HA -0.015 4.307 4.320 0.003 0.000 0.219 9 A C 2.098 179.722 177.584 0.068 0.000 1.169 9 A CA 1.381 53.444 52.037 0.043 0.000 0.635 9 A CB -0.504 18.514 19.000 0.030 0.000 0.810 9 A HN 0.476 nan 8.150 nan 0.000 0.446 10 L N -0.796 120.458 121.223 0.052 0.000 2.072 10 L HA -0.116 4.226 4.340 0.003 0.000 0.205 10 L C 2.469 179.427 176.870 0.147 0.000 1.079 10 L CA 0.862 55.751 54.840 0.082 0.000 0.752 10 L CB -0.530 41.557 42.059 0.047 0.000 0.906 10 L HN 0.229 nan 8.230 nan 0.000 0.436 11 V N 0.167 120.128 119.914 0.077 0.000 2.427 11 V HA -0.287 3.835 4.120 0.003 0.000 0.248 11 V C 2.545 178.804 176.094 0.275 0.000 1.051 11 V CA 1.808 64.129 62.300 0.036 0.000 1.048 11 V CB -0.505 31.140 31.823 -0.297 0.000 0.666 11 V HN 0.431 nan 8.190 nan 0.000 0.456 12 K N -0.056 120.507 120.400 0.272 0.000 2.057 12 K HA -0.179 4.143 4.320 0.003 0.000 0.206 12 K C 2.509 179.299 176.600 0.316 0.000 1.050 12 K CA 1.637 58.164 56.287 0.400 0.000 0.935 12 K CB -0.299 32.401 32.500 0.333 0.000 0.715 12 K HN 0.377 nan 8.250 nan 0.000 0.439 13 S N 0.338 116.181 115.700 0.239 0.000 2.356 13 S HA -0.153 4.318 4.470 0.003 0.000 0.223 13 S C 1.977 176.721 174.600 0.239 0.000 1.032 13 S CA 2.049 60.369 58.200 0.199 0.000 1.005 13 S CB -0.435 62.853 63.200 0.148 0.000 0.867 13 S HN 0.588 nan 8.310 nan 0.000 0.449 14 S N -0.892 115.009 115.700 0.335 0.000 2.423 14 S HA -0.108 4.363 4.470 0.003 0.000 0.231 14 S C 1.571 176.448 174.600 0.462 0.000 1.014 14 S CA 0.949 59.385 58.200 0.393 0.000 0.965 14 S CB -0.876 62.647 63.200 0.538 0.000 0.785 14 S HN 0.796 nan 8.310 nan 0.000 0.495 15 W N 2.429 123.955 121.300 0.377 0.000 2.436 15 W HA 0.165 4.826 4.660 0.002 0.000 0.284 15 W C 1.961 178.533 176.519 0.088 0.000 1.225 15 W CA 1.036 58.536 57.345 0.258 0.000 1.271 15 W CB -0.175 29.279 29.460 -0.010 0.000 1.114 15 W HN 0.358 nan 8.180 nan 0.000 0.559 16 E N -0.061 120.164 120.200 0.042 0.000 2.106 16 E HA -0.221 4.130 4.350 0.003 0.000 0.192 16 E C 1.929 178.415 176.600 -0.191 0.000 0.984 16 E CA 1.521 57.804 56.400 -0.196 0.000 0.806 16 E CB -0.249 29.457 29.700 0.010 0.000 0.750 16 E HN 0.406 nan 8.360 nan 0.000 0.458 17 E N 0.203 120.386 120.200 -0.028 0.000 2.085 17 E HA -0.211 4.141 4.350 0.003 0.000 0.194 17 E C 1.870 178.439 176.600 -0.052 0.000 0.994 17 E CA 0.900 57.289 56.400 -0.019 0.000 0.801 17 E CB -0.197 29.531 29.700 0.048 0.000 0.743 17 E HN 0.213 nan 8.360 nan 0.000 0.453 18 F N 2.126 121.928 119.950 -0.247 0.000 2.126 18 F HA -0.202 4.327 4.527 0.002 0.000 0.299 18 F C 1.911 177.564 175.800 -0.246 0.000 1.096 18 F CA 1.580 59.401 58.000 -0.299 0.000 1.255 18 F CB -0.129 38.644 39.000 -0.379 0.000 0.997 18 F HN -0.090 nan 8.300 nan 0.000 0.479 19 N N 0.198 118.623 118.700 -0.459 0.000 2.459 19 N HA -0.011 4.731 4.740 0.003 0.000 0.181 19 N C 1.661 176.925 175.510 -0.409 0.000 1.046 19 N CA 0.838 53.566 53.050 -0.537 0.000 0.904 19 N CB -0.251 37.759 38.487 -0.796 0.000 0.964 19 N HN 0.348 nan 8.380 nan 0.000 0.444 20 A N -0.446 122.179 122.820 -0.326 0.000 2.121 20 A HA -0.025 4.296 4.320 0.003 0.000 0.218 20 A C 1.000 178.412 177.584 -0.287 0.000 1.154 20 A CA 0.966 52.858 52.037 -0.242 0.000 0.679 20 A CB -0.282 18.628 19.000 -0.150 0.000 0.795 20 A HN 0.461 nan 8.150 nan 0.000 0.458 21 N N -0.366 118.086 118.700 -0.413 0.000 2.651 21 N HA 0.225 4.967 4.740 0.003 0.000 0.277 21 N C 0.592 175.698 175.510 -0.673 0.000 1.787 21 N CA -0.345 52.370 53.050 -0.558 0.000 0.818 21 N CB 0.267 38.296 38.487 -0.763 0.000 1.316 21 N HN 0.037 nan 8.380 nan 0.000 0.503 22 I N 1.125 121.376 120.570 -0.531 0.000 2.113 22 I HA -0.193 3.979 4.170 0.003 0.000 0.242 22 I C -0.690 175.263 176.117 -0.274 0.000 1.057 22 I CA 1.819 62.855 61.300 -0.440 0.000 1.314 22 I CB -2.001 35.852 38.000 -0.245 0.000 1.022 22 I HN 0.375 nan 8.210 nan 0.000 0.408 23 P HA -0.164 nan 4.420 nan 0.000 0.218 23 P C 1.749 178.985 177.300 -0.107 0.000 1.149 23 P CA 1.611 64.639 63.100 -0.120 0.000 0.817 23 P CB -0.074 31.552 31.700 -0.122 0.000 0.785 24 K N -1.118 119.140 120.400 -0.237 0.000 2.021 24 K HA -0.126 4.195 4.320 0.003 0.000 0.205 24 K C 2.200 178.747 176.600 -0.089 0.000 1.047 24 K CA 1.004 57.172 56.287 -0.199 0.000 0.943 24 K CB -0.314 31.945 32.500 -0.402 0.000 0.725 24 K HN 0.071 nan 8.250 nan 0.000 0.439 25 H N 0.013 118.947 119.070 -0.226 0.000 2.389 25 H HA -0.063 4.495 4.556 0.003 0.000 0.299 25 H C 2.246 177.560 175.328 -0.023 0.000 1.081 25 H CA 1.852 57.756 56.048 -0.240 0.000 1.345 25 H CB -0.510 28.799 29.762 -0.756 0.000 1.393 25 H HN 0.474 nan 8.280 nan 0.000 0.520 26 T N -1.788 112.813 114.554 0.080 0.000 2.904 26 T HA -0.159 4.192 4.350 0.003 0.000 0.267 26 T C 1.977 176.922 174.700 0.409 0.000 1.059 26 T CA 1.438 63.702 62.100 0.272 0.000 1.137 26 T CB -0.393 68.614 68.868 0.231 0.000 0.879 26 T HN 0.459 nan 8.240 nan 0.000 0.467 27 H N 1.073 120.266 119.070 0.205 0.000 2.395 27 H HA 0.199 4.756 4.556 0.002 0.000 0.299 27 H C 2.500 177.947 175.328 0.199 0.000 1.070 27 H CA 1.422 57.593 56.048 0.205 0.000 1.356 27 H CB -0.163 29.653 29.762 0.089 0.000 1.401 27 H HN 0.234 nan 8.280 nan 0.000 0.524 28 R N -0.119 120.480 120.500 0.165 0.000 2.075 28 R HA -0.093 4.248 4.340 0.003 0.000 0.232 28 R C 2.053 178.399 176.300 0.075 0.000 1.126 28 R CA 1.548 57.703 56.100 0.092 0.000 0.963 28 R CB -1.292 29.113 30.300 0.175 0.000 0.858 28 R HN 0.421 nan 8.270 nan 0.000 0.435 29 F N 0.049 120.021 119.950 0.037 0.000 2.069 29 F HA -0.163 4.366 4.527 0.002 0.000 0.298 29 F C 1.591 177.304 175.800 -0.145 0.000 1.113 29 F CA 1.698 59.705 58.000 0.013 0.000 1.214 29 F CB -0.694 38.370 39.000 0.106 0.000 0.978 29 F HN 0.041 nan 8.300 nan 0.000 0.474 30 F N 0.137 119.901 119.950 -0.311 0.000 2.216 30 F HA -0.222 4.307 4.527 0.003 0.000 0.300 30 F C 2.309 177.897 175.800 -0.352 0.000 1.085 30 F CA 0.665 58.424 58.000 -0.402 0.000 1.326 30 F CB -0.500 38.359 39.000 -0.236 0.000 1.027 30 F HN -0.007 nan 8.300 nan 0.000 0.497 31 I N -0.175 120.269 120.570 -0.210 0.000 2.252 31 I HA -0.244 3.928 4.170 0.003 0.000 0.245 31 I C 2.328 178.354 176.117 -0.151 0.000 1.102 31 I CA 1.442 62.630 61.300 -0.187 0.000 1.385 31 I CB -1.271 36.608 38.000 -0.203 0.000 1.064 31 I HN 0.191 nan 8.210 nan 0.000 0.414 32 L N -0.212 120.898 121.223 -0.188 0.000 2.141 32 L HA -0.153 4.188 4.340 0.003 0.000 0.209 32 L C 2.591 179.343 176.870 -0.198 0.000 1.094 32 L CA 0.634 55.379 54.840 -0.158 0.000 0.763 32 L CB -0.417 41.572 42.059 -0.116 0.000 0.908 32 L HN 0.026 nan 8.230 nan 0.000 0.437 33 V N -0.472 119.244 119.914 -0.329 0.000 2.270 33 V HA -0.265 3.857 4.120 0.003 0.000 0.245 33 V C 2.278 178.315 176.094 -0.094 0.000 1.043 33 V CA 1.277 63.417 62.300 -0.268 0.000 1.014 33 V CB -0.364 31.230 31.823 -0.382 0.000 0.645 33 V HN 0.261 nan 8.190 nan 0.000 0.447 34 L N -0.156 121.028 121.223 -0.064 0.000 2.275 34 L HA -0.068 4.274 4.340 0.003 0.000 0.215 34 L C 2.353 179.212 176.870 -0.018 0.000 1.119 34 L CA 1.461 56.296 54.840 -0.008 0.000 0.790 34 L CB -1.183 40.877 42.059 0.001 0.000 0.919 34 L HN 0.437 nan 8.230 nan 0.000 0.443 35 E N -0.729 119.445 120.200 -0.043 0.000 2.152 35 E HA -0.123 4.228 4.350 0.003 0.000 0.192 35 E C 2.278 178.862 176.600 -0.026 0.000 0.983 35 E CA 0.826 57.206 56.400 -0.033 0.000 0.818 35 E CB 0.079 29.753 29.700 -0.043 0.000 0.758 35 E HN 0.451 nan 8.360 nan 0.000 0.467 36 I N 0.252 120.802 120.570 -0.033 0.000 2.339 36 I HA -0.049 4.122 4.170 0.003 0.000 0.245 36 I C 0.891 177.006 176.117 -0.002 0.000 1.096 36 I CA 0.383 61.669 61.300 -0.023 0.000 1.408 36 I CB 0.369 38.348 38.000 -0.035 0.000 1.092 36 I HN -0.089 nan 8.210 nan 0.000 0.423 37 A N 0.617 123.445 122.820 0.012 0.000 2.855 37 A HA 0.435 4.757 4.320 0.003 0.000 0.313 37 A C -1.986 175.630 177.584 0.054 0.000 1.173 37 A CA -1.011 51.050 52.037 0.040 0.000 0.753 37 A CB 0.019 19.062 19.000 0.072 0.000 1.200 37 A HN -0.065 nan 8.150 nan 0.000 0.442 38 P HA -0.249 nan 4.420 nan 0.000 0.216 38 P C 1.688 179.018 177.300 0.050 0.000 1.154 38 P CA 2.241 65.363 63.100 0.037 0.000 0.865 38 P CB 0.204 31.917 31.700 0.022 0.000 0.789 39 A N 0.224 123.075 122.820 0.052 0.000 2.076 39 A HA -0.094 4.227 4.320 0.003 0.000 0.220 39 A C 2.332 179.960 177.584 0.072 0.000 1.160 39 A CA 1.845 53.914 52.037 0.054 0.000 0.653 39 A CB -1.490 17.543 19.000 0.055 0.000 0.801 39 A HN 0.234 nan 8.150 nan 0.000 0.455 40 A N -0.169 122.718 122.820 0.111 0.000 2.186 40 A HA -0.158 4.164 4.320 0.003 0.000 0.219 40 A C 1.984 179.653 177.584 0.142 0.000 1.159 40 A CA 1.836 53.951 52.037 0.129 0.000 0.680 40 A CB -0.481 18.644 19.000 0.208 0.000 0.787 40 A HN 0.626 nan 8.150 nan 0.000 0.467 41 K N 0.176 120.646 120.400 0.117 0.000 2.063 41 K HA -0.202 4.119 4.320 0.003 0.000 0.208 41 K C 1.069 177.688 176.600 0.030 0.000 1.048 41 K CA 1.752 58.099 56.287 0.101 0.000 0.928 41 K CB -0.256 32.269 32.500 0.042 0.000 0.713 41 K HN 0.491 nan 8.250 nan 0.000 0.442 42 D N 0.754 121.149 120.400 -0.009 0.000 2.309 42 D HA -0.144 4.498 4.640 0.003 0.000 0.212 42 D C 1.796 178.027 176.300 -0.114 0.000 0.968 42 D CA 0.840 54.809 54.000 -0.052 0.000 0.882 42 D CB 0.098 40.878 40.800 -0.034 0.000 0.918 42 D HN 0.337 nan 8.370 nan 0.000 0.503 43 L N -0.506 120.605 121.223 -0.186 0.000 2.156 43 L HA -0.034 4.308 4.340 0.003 0.000 0.208 43 L C 0.547 177.134 176.870 -0.472 0.000 1.095 43 L CA 0.561 55.159 54.840 -0.403 0.000 0.770 43 L CB -0.139 41.459 42.059 -0.768 0.000 0.914 43 L HN -0.119 nan 8.230 nan 0.000 0.439 44 F N -0.277 119.467 119.950 -0.343 0.000 2.361 44 F HA 0.139 4.667 4.527 0.002 0.000 0.364 44 F C 1.623 177.003 175.800 -0.701 0.000 1.120 44 F CA -0.555 57.033 58.000 -0.688 0.000 1.102 44 F CB 1.186 39.593 39.000 -0.988 0.000 1.183 44 F HN -0.093 nan 8.300 nan 0.000 0.476 45 S N 2.766 118.235 115.700 -0.385 0.000 2.392 45 S HA -0.323 4.149 4.470 0.003 0.000 0.232 45 S C 1.598 176.126 174.600 -0.120 0.000 1.041 45 S CA 1.738 59.841 58.200 -0.162 0.000 1.026 45 S CB -1.023 62.162 63.200 -0.025 0.000 0.845 45 S HN 0.685 nan 8.310 nan 0.000 0.465 46 F N 0.328 120.245 119.950 -0.055 0.000 2.797 46 F HA 0.499 5.027 4.527 0.002 0.000 0.302 46 F C 1.538 177.281 175.800 -0.095 0.000 1.130 46 F CA -0.341 57.605 58.000 -0.090 0.000 1.387 46 F CB -0.391 38.511 39.000 -0.163 0.000 1.107 46 F HN 0.088 nan 8.300 nan 0.000 0.577 47 L N 0.153 121.224 121.223 -0.254 0.000 2.470 47 L HA 0.186 4.527 4.340 0.003 0.000 0.219 47 L C 0.799 177.622 176.870 -0.078 0.000 1.071 47 L CA 0.031 54.784 54.840 -0.145 0.000 0.850 47 L CB -0.221 41.716 42.059 -0.203 0.000 1.040 47 L HN -0.098 nan 8.230 nan 0.000 0.475 48 K N 0.998 121.343 120.400 -0.091 0.000 2.447 48 K HA 0.248 4.569 4.320 0.003 0.000 0.281 48 K C 1.003 177.587 176.600 -0.026 0.000 1.031 48 K CA 0.722 56.978 56.287 -0.052 0.000 1.019 48 K CB 0.512 32.979 32.500 -0.056 0.000 0.918 48 K HN 0.256 nan 8.250 nan 0.000 0.476 49 G N 1.824 110.614 108.800 -0.017 0.000 2.241 49 G HA2 -0.320 3.641 3.960 0.003 0.000 0.244 49 G HA3 -0.320 3.641 3.960 0.003 0.000 0.244 49 G C 0.422 175.320 174.900 -0.004 0.000 0.998 49 G CA 0.432 45.527 45.100 -0.008 0.000 0.621 49 G HN 0.747 nan 8.290 nan 0.000 0.519 50 T N -1.578 112.973 114.554 -0.004 0.000 2.828 50 T HA 0.664 5.015 4.350 0.003 0.000 0.290 50 T C 1.241 175.942 174.700 0.003 0.000 1.019 50 T CA 0.974 63.076 62.100 0.002 0.000 1.031 50 T CB 1.859 70.732 68.868 0.008 0.000 1.001 50 T HN 0.784 nan 8.240 nan 0.000 0.531 51 S N 0.339 116.044 115.700 0.007 0.000 2.502 51 S HA 0.220 4.692 4.470 0.003 0.000 0.228 51 S C 0.413 175.022 174.600 0.015 0.000 1.061 51 S CA -0.167 58.038 58.200 0.009 0.000 0.935 51 S CB -0.190 63.014 63.200 0.008 0.000 0.809 51 S HN 0.806 nan 8.310 nan 0.000 0.510 52 E N 0.578 120.792 120.200 0.022 0.000 2.264 52 E HA 0.442 4.794 4.350 0.003 0.000 0.260 52 E C -1.217 175.413 176.600 0.050 0.000 0.961 52 E CA -0.899 55.525 56.400 0.040 0.000 0.834 52 E CB 1.966 31.698 29.700 0.054 0.000 1.230 52 E HN 0.022 nan 8.360 nan 0.000 0.412 53 V N 3.633 123.595 119.914 0.081 0.000 2.446 53 V HA 0.085 4.207 4.120 0.003 0.000 0.276 53 V C -2.006 174.198 176.094 0.183 0.000 1.030 53 V CA -1.303 61.057 62.300 0.100 0.000 1.033 53 V CB -0.309 31.530 31.823 0.028 0.000 0.993 53 V HN 0.538 nan 8.190 nan 0.000 0.477 54 P HA 0.047 nan 4.420 nan 0.000 0.265 54 P C 0.235 177.589 177.300 0.089 0.000 1.187 54 P CA 0.212 63.350 63.100 0.064 0.000 0.766 54 P CB 0.594 32.313 31.700 0.031 0.000 0.820 55 Q N 1.492 121.275 119.800 -0.029 0.000 2.373 55 Q HA 0.051 4.393 4.340 0.003 0.000 0.210 55 Q C 0.094 176.036 176.000 -0.096 0.000 0.913 55 Q CA 0.869 56.569 55.803 -0.171 0.000 0.911 55 Q CB 0.024 28.544 28.738 -0.363 0.000 1.040 55 Q HN 0.540 nan 8.270 nan 0.000 0.521 56 N N 1.223 119.881 118.700 -0.070 0.000 2.599 56 N HA 0.090 4.832 4.740 0.003 0.000 0.309 56 N C -1.259 174.220 175.510 -0.052 0.000 1.743 56 N CA -0.125 52.888 53.050 -0.062 0.000 0.918 56 N CB 0.565 39.014 38.487 -0.063 0.000 1.339 56 N HN 0.039 nan 8.380 nan 0.000 0.493 57 N N 1.254 119.919 118.700 -0.057 0.000 2.425 57 N HA 0.233 4.974 4.740 0.003 0.000 0.268 57 N C -1.964 173.483 175.510 -0.106 0.000 0.991 57 N CA -1.915 51.087 53.050 -0.079 0.000 0.931 57 N CB 1.808 40.241 38.487 -0.090 0.000 1.130 57 N HN 0.011 nan 8.380 nan 0.000 0.493 58 P HA -0.023 nan 4.420 nan 0.000 0.221 58 P C 0.823 178.083 177.300 -0.066 0.000 1.150 58 P CA 0.937 64.005 63.100 -0.054 0.000 0.800 58 P CB 0.692 32.377 31.700 -0.026 0.000 0.787 59 E N -0.235 119.887 120.200 -0.130 0.000 2.031 59 E HA -0.152 4.200 4.350 0.003 0.000 0.193 59 E C 2.000 178.352 176.600 -0.412 0.000 0.994 59 E CA 0.733 57.027 56.400 -0.176 0.000 0.800 59 E CB -0.641 28.908 29.700 -0.250 0.000 0.752 59 E HN 0.135 nan 8.360 nan 0.000 0.447 60 L N 1.101 121.912 121.223 -0.686 0.000 2.042 60 L HA -0.293 4.049 4.340 0.003 0.000 0.210 60 L C 2.343 179.157 176.870 -0.094 0.000 1.076 60 L CA 1.598 55.979 54.840 -0.765 0.000 0.749 60 L CB -0.085 41.640 42.059 -0.556 0.000 0.893 60 L HN 0.153 nan 8.230 nan 0.000 0.432 61 Q N -0.628 119.153 119.800 -0.032 0.000 2.119 61 Q HA -0.164 4.178 4.340 0.003 0.000 0.201 61 Q C 2.320 178.391 176.000 0.117 0.000 0.972 61 Q CA 1.435 57.282 55.803 0.074 0.000 0.847 61 Q CB -0.281 28.469 28.738 0.020 0.000 0.903 61 Q HN 0.722 nan 8.270 nan 0.000 0.433 62 A N 0.761 123.640 122.820 0.098 0.000 1.873 62 A HA -0.214 4.108 4.320 0.003 0.000 0.215 62 A C 1.745 179.425 177.584 0.161 0.000 1.186 62 A CA 1.265 53.371 52.037 0.114 0.000 0.616 62 A CB -0.791 18.263 19.000 0.090 0.000 0.823 62 A HN 0.378 nan 8.150 nan 0.000 0.442 63 H N -0.529 118.581 119.070 0.067 0.000 2.251 63 H HA -0.177 4.380 4.556 0.002 0.000 0.294 63 H C 2.613 178.091 175.328 0.250 0.000 1.078 63 H CA 1.804 57.950 56.048 0.164 0.000 1.246 63 H CB -0.280 29.559 29.762 0.128 0.000 1.358 63 H HN 0.527 nan 8.280 nan 0.000 0.488 64 A N 0.825 123.887 122.820 0.404 0.000 1.933 64 A HA -0.120 4.201 4.320 0.003 0.000 0.218 64 A C 2.768 180.532 177.584 0.300 0.000 1.175 64 A CA 1.548 53.762 52.037 0.295 0.000 0.628 64 A CB -1.160 18.039 19.000 0.331 0.000 0.814 64 A HN 0.520 nan 8.150 nan 0.000 0.444 65 G N -0.197 108.791 108.800 0.312 0.000 2.440 65 G HA2 -0.270 3.691 3.960 0.003 0.000 0.218 65 G HA3 -0.270 3.691 3.960 0.003 0.000 0.218 65 G C 1.668 176.793 174.900 0.375 0.000 1.154 65 G CA 1.191 46.520 45.100 0.382 0.000 0.767 65 G HN 0.594 nan 8.290 nan 0.000 0.552 66 K N -0.112 120.447 120.400 0.265 0.000 2.097 66 K HA 0.009 4.330 4.320 0.003 0.000 0.205 66 K C 2.576 179.303 176.600 0.212 0.000 1.050 66 K CA 0.916 57.335 56.287 0.219 0.000 0.938 66 K CB -0.191 32.392 32.500 0.139 0.000 0.718 66 K HN 0.234 nan 8.250 nan 0.000 0.442 67 V N 0.756 120.790 119.914 0.200 0.000 2.295 67 V HA -0.236 3.885 4.120 0.003 0.000 0.246 67 V C 1.916 178.029 176.094 0.032 0.000 1.049 67 V CA 1.766 64.121 62.300 0.092 0.000 1.024 67 V CB -0.550 31.269 31.823 -0.006 0.000 0.648 67 V HN 0.188 nan 8.190 nan 0.000 0.447 68 F N 0.161 120.072 119.950 -0.064 0.000 2.293 68 F HA -0.091 4.437 4.527 0.002 0.000 0.300 68 F C 2.442 178.365 175.800 0.205 0.000 1.086 68 F CA 1.674 59.635 58.000 -0.066 0.000 1.375 68 F CB -0.229 38.416 39.000 -0.592 0.000 1.045 68 F HN 0.007 nan 8.300 nan 0.000 0.516 69 K N 0.688 121.369 120.400 0.467 0.000 2.097 69 K HA -0.138 4.184 4.320 0.003 0.000 0.205 69 K C 1.987 178.623 176.600 0.060 0.000 1.050 69 K CA 1.032 57.492 56.287 0.289 0.000 0.938 69 K CB -0.229 32.485 32.500 0.355 0.000 0.718 69 K HN 0.288 nan 8.250 nan 0.000 0.442 70 L N 0.553 121.827 121.223 0.085 0.000 2.093 70 L HA -0.162 4.180 4.340 0.003 0.000 0.208 70 L C 2.220 179.056 176.870 -0.056 0.000 1.085 70 L CA 0.730 55.570 54.840 -0.000 0.000 0.755 70 L CB -0.255 41.816 42.059 0.019 0.000 0.904 70 L HN 0.023 nan 8.230 nan 0.000 0.435 71 V N -1.144 118.772 119.914 0.003 0.000 2.548 71 V HA -0.306 3.816 4.120 0.003 0.000 0.249 71 V C 2.142 178.127 176.094 -0.182 0.000 1.055 71 V CA 1.551 63.850 62.300 -0.001 0.000 1.065 71 V CB -0.789 31.154 31.823 0.200 0.000 0.681 71 V HN 0.437 nan 8.190 nan 0.000 0.462 72 Y N 1.464 121.560 120.300 -0.340 0.000 2.145 72 Y HA -0.235 4.317 4.550 0.002 0.000 0.286 72 Y C 2.556 178.154 175.900 -0.503 0.000 1.145 72 Y CA 2.127 59.869 58.100 -0.596 0.000 1.148 72 Y CB -0.048 37.836 38.460 -0.961 0.000 0.981 72 Y HN 0.279 nan 8.280 nan 0.000 0.507 73 E N 0.343 120.126 120.200 -0.696 0.000 2.110 73 E HA -0.196 4.156 4.350 0.003 0.000 0.193 73 E C 2.355 178.634 176.600 -0.534 0.000 0.988 73 E CA 0.802 56.751 56.400 -0.751 0.000 0.804 73 E CB -0.276 29.194 29.700 -0.384 0.000 0.745 73 E HN 0.634 nan 8.360 nan 0.000 0.458 74 A N 1.516 124.106 122.820 -0.383 0.000 1.940 74 A HA -0.167 4.154 4.320 0.003 0.000 0.219 74 A C 2.391 179.781 177.584 -0.322 0.000 1.176 74 A CA 1.735 53.594 52.037 -0.298 0.000 0.631 74 A CB -0.610 18.258 19.000 -0.220 0.000 0.814 74 A HN 0.304 nan 8.150 nan 0.000 0.446 75 A N -0.179 122.401 122.820 -0.401 0.000 1.933 75 A HA -0.052 4.269 4.320 0.003 0.000 0.218 75 A C 1.970 179.361 177.584 -0.321 0.000 1.175 75 A CA 1.625 53.444 52.037 -0.363 0.000 0.628 75 A CB -0.425 18.303 19.000 -0.454 0.000 0.814 75 A HN 0.422 nan 8.150 nan 0.000 0.444 76 I N -0.367 119.948 120.570 -0.425 0.000 2.353 76 I HA -0.183 3.989 4.170 0.003 0.000 0.248 76 I C 2.539 178.503 176.117 -0.254 0.000 1.119 76 I CA 1.538 62.636 61.300 -0.337 0.000 1.417 76 I CB -1.425 36.290 38.000 -0.475 0.000 1.078 76 I HN 0.543 nan 8.210 nan 0.000 0.421 77 Q N 0.976 120.607 119.800 -0.281 0.000 2.079 77 Q HA -0.159 4.183 4.340 0.003 0.000 0.200 77 Q C 2.439 178.343 176.000 -0.161 0.000 0.974 77 Q CA 1.276 56.956 55.803 -0.205 0.000 0.840 77 Q CB 0.042 28.656 28.738 -0.207 0.000 0.898 77 Q HN 0.440 nan 8.270 nan 0.000 0.430 78 L N 0.697 121.818 121.223 -0.169 0.000 2.042 78 L HA -0.217 4.124 4.340 0.003 0.000 0.210 78 L C 2.693 179.498 176.870 -0.109 0.000 1.076 78 L CA 1.445 56.206 54.840 -0.130 0.000 0.749 78 L CB -0.523 41.456 42.059 -0.132 0.000 0.893 78 L HN 0.361 nan 8.230 nan 0.000 0.432 79 E N 0.070 120.198 120.200 -0.119 0.000 2.072 79 E HA -0.166 4.185 4.350 0.003 0.000 0.191 79 E C 2.200 178.754 176.600 -0.076 0.000 0.985 79 E CA 1.449 57.795 56.400 -0.091 0.000 0.801 79 E CB 0.175 29.819 29.700 -0.095 0.000 0.750 79 E HN 0.306 nan 8.360 nan 0.000 0.452 80 V N 0.604 120.466 119.914 -0.087 0.000 2.407 80 V HA -0.163 3.959 4.120 0.003 0.000 0.245 80 V C 2.570 178.625 176.094 -0.065 0.000 1.041 80 V CA 2.178 64.435 62.300 -0.072 0.000 1.040 80 V CB -0.320 31.455 31.823 -0.080 0.000 0.671 80 V HN 0.493 nan 8.190 nan 0.000 0.455 81 T N -3.968 110.541 114.554 -0.075 0.000 2.990 81 T HA 0.358 4.709 4.350 0.003 0.000 0.249 81 T C 1.559 176.222 174.700 -0.062 0.000 1.039 81 T CA 1.230 63.290 62.100 -0.066 0.000 1.036 81 T CB 1.036 69.861 68.868 -0.072 0.000 0.994 81 T HN 0.887 nan 8.240 nan 0.000 0.489 82 G N 0.896 109.655 108.800 -0.069 0.000 2.213 82 G HA2 -0.175 3.787 3.960 0.003 0.000 0.236 82 G HA3 -0.175 3.787 3.960 0.003 0.000 0.236 82 G C 0.200 175.059 174.900 -0.068 0.000 0.991 82 G CA 0.409 45.472 45.100 -0.062 0.000 0.629 82 G HN 1.618 nan 8.290 nan 0.000 0.517 83 V N -2.531 117.337 119.914 -0.077 0.000 3.158 83 V HA 0.912 5.034 4.120 0.003 0.000 0.311 83 V C 0.154 176.189 176.094 -0.099 0.000 1.181 83 V CA -1.036 61.215 62.300 -0.080 0.000 1.054 83 V CB 2.114 33.895 31.823 -0.070 0.000 1.085 83 V HN 0.609 nan 8.190 nan 0.000 0.446 84 V N 1.940 121.795 119.914 -0.098 0.000 2.318 84 V HA 0.323 4.444 4.120 0.003 0.000 0.271 84 V C 0.143 176.182 176.094 -0.093 0.000 1.030 84 V CA -0.428 61.807 62.300 -0.109 0.000 0.844 84 V CB 1.099 32.852 31.823 -0.117 0.000 1.015 84 V HN 0.703 nan 8.190 nan 0.000 0.460 85 V N 4.769 124.628 119.914 -0.091 0.000 2.421 85 V HA 0.072 4.194 4.120 0.003 0.000 0.271 85 V C 0.916 176.970 176.094 -0.067 0.000 1.031 85 V CA -0.026 62.229 62.300 -0.075 0.000 1.032 85 V CB 0.537 32.317 31.823 -0.072 0.000 1.009 85 V HN 0.922 nan 8.190 nan 0.000 0.477 86 T N 5.629 120.148 114.554 -0.058 0.000 2.775 86 T HA 0.197 4.549 4.350 0.003 0.000 0.287 86 T C 0.166 174.845 174.700 -0.036 0.000 0.909 86 T CA -0.432 61.639 62.100 -0.048 0.000 1.081 86 T CB -0.083 68.758 68.868 -0.045 0.000 0.891 86 T HN 0.909 nan 8.240 nan 0.000 0.544 87 D N 2.537 122.918 120.400 -0.031 0.000 2.595 87 D HA 0.490 5.131 4.640 0.003 0.000 0.268 87 D C 1.544 177.838 176.300 -0.009 0.000 1.181 87 D CA -0.773 53.215 54.000 -0.020 0.000 1.085 87 D CB 0.254 41.041 40.800 -0.022 0.000 1.186 87 D HN 0.270 nan 8.370 nan 0.000 0.621 88 A N -0.415 122.403 122.820 -0.003 0.000 1.908 88 A HA -0.153 4.168 4.320 0.003 0.000 0.218 88 A C 2.135 179.726 177.584 0.013 0.000 1.181 88 A CA 2.566 54.607 52.037 0.005 0.000 0.627 88 A CB -1.422 17.582 19.000 0.006 0.000 0.818 88 A HN 0.661 nan 8.150 nan 0.000 0.445 89 T N 0.582 115.143 114.554 0.012 0.000 2.684 89 T HA -0.114 4.238 4.350 0.003 0.000 0.267 89 T C 1.783 176.502 174.700 0.031 0.000 1.036 89 T CA 1.549 63.663 62.100 0.022 0.000 1.148 89 T CB -0.399 68.478 68.868 0.016 0.000 0.863 89 T HN 0.391 nan 8.240 nan 0.000 0.436 90 L N 0.336 121.569 121.223 0.017 0.000 2.141 90 L HA -0.062 4.280 4.340 0.003 0.000 0.209 90 L C 2.565 179.455 176.870 0.032 0.000 1.094 90 L CA 1.277 56.128 54.840 0.019 0.000 0.763 90 L CB -0.468 41.583 42.059 -0.014 0.000 0.908 90 L HN 0.277 nan 8.230 nan 0.000 0.437 91 K N -0.028 120.386 120.400 0.024 0.000 2.062 91 K HA -0.151 4.170 4.320 0.003 0.000 0.205 91 K C 1.824 178.453 176.600 0.049 0.000 1.051 91 K CA 1.416 57.721 56.287 0.030 0.000 0.941 91 K CB -0.239 32.272 32.500 0.017 0.000 0.719 91 K HN 0.156 nan 8.250 nan 0.000 0.440 92 N N 1.481 120.208 118.700 0.046 0.000 2.223 92 N HA -0.124 4.618 4.740 0.003 0.000 0.185 92 N C 1.607 177.160 175.510 0.071 0.000 1.016 92 N CA 0.851 53.929 53.050 0.047 0.000 0.863 92 N CB -0.084 38.424 38.487 0.035 0.000 0.983 92 N HN 0.080 nan 8.380 nan 0.000 0.429 93 L N -0.565 120.722 121.223 0.106 0.000 2.042 93 L HA -0.088 4.254 4.340 0.003 0.000 0.210 93 L C 2.412 179.481 176.870 0.332 0.000 1.076 93 L CA 1.416 56.380 54.840 0.207 0.000 0.749 93 L CB -1.002 41.199 42.059 0.236 0.000 0.893 93 L HN 0.366 nan 8.230 nan 0.000 0.432 94 G N -1.198 107.727 108.800 0.208 0.000 2.442 94 G HA2 -0.316 3.646 3.960 0.003 0.000 0.219 94 G HA3 -0.316 3.646 3.960 0.003 0.000 0.219 94 G C 1.810 176.813 174.900 0.171 0.000 1.141 94 G CA 1.058 46.275 45.100 0.195 0.000 0.763 94 G HN 0.405 nan 8.290 nan 0.000 0.554 95 S N -0.343 115.421 115.700 0.107 0.000 2.355 95 S HA -0.125 4.347 4.470 0.003 0.000 0.222 95 S C 2.451 177.073 174.600 0.038 0.000 1.031 95 S CA 1.743 59.980 58.200 0.062 0.000 0.993 95 S CB -0.447 62.776 63.200 0.040 0.000 0.859 95 S HN 0.317 nan 8.310 nan 0.000 0.453 96 V N 1.383 121.302 119.914 0.009 0.000 2.515 96 V HA -0.098 4.024 4.120 0.003 0.000 0.250 96 V C 1.946 177.966 176.094 -0.123 0.000 1.058 96 V CA 2.506 64.766 62.300 -0.066 0.000 1.064 96 V CB -0.923 30.840 31.823 -0.098 0.000 0.675 96 V HN 0.700 nan 8.190 nan 0.000 0.461 97 H N -0.624 118.480 119.070 0.058 0.000 2.387 97 H HA -0.070 4.488 4.556 0.003 0.000 0.299 97 H C 2.239 177.587 175.328 0.034 0.000 1.090 97 H CA 1.991 58.070 56.048 0.051 0.000 1.332 97 H CB -0.209 29.620 29.762 0.112 0.000 1.386 97 H HN 0.392 nan 8.280 nan 0.000 0.516 98 V N -0.148 119.844 119.914 0.131 0.000 2.427 98 V HA -0.229 3.892 4.120 0.003 0.000 0.248 98 V C 2.211 178.323 176.094 0.031 0.000 1.051 98 V CA 1.822 64.172 62.300 0.083 0.000 1.048 98 V CB -0.420 31.449 31.823 0.077 0.000 0.666 98 V HN 0.418 nan 8.190 nan 0.000 0.456 99 S N -0.176 115.530 115.700 0.010 0.000 2.374 99 S HA -0.194 4.278 4.470 0.003 0.000 0.227 99 S C 1.788 176.371 174.600 -0.029 0.000 1.037 99 S CA 1.264 59.459 58.200 -0.009 0.000 1.024 99 S CB -0.251 62.941 63.200 -0.012 0.000 0.861 99 S HN 0.450 nan 8.310 nan 0.000 0.456 100 K N 0.502 120.870 120.400 -0.053 0.000 2.458 100 K HA 0.208 4.530 4.320 0.003 0.000 0.194 100 K C 1.198 177.733 176.600 -0.108 0.000 1.024 100 K CA 0.536 56.761 56.287 -0.102 0.000 1.108 100 K CB -0.258 32.146 32.500 -0.160 0.000 0.846 100 K HN 0.474 nan 8.250 nan 0.000 0.518 101 G N 1.258 110.029 108.800 -0.048 0.000 2.147 101 G HA2 -0.242 3.720 3.960 0.003 0.000 0.244 101 G HA3 -0.242 3.720 3.960 0.003 0.000 0.244 101 G C 0.158 175.065 174.900 0.012 0.000 1.005 101 G CA 0.237 45.328 45.100 -0.015 0.000 0.713 101 G HN 0.125 nan 8.290 nan 0.000 0.515 102 V N 0.392 120.306 119.914 -0.001 0.000 2.555 102 V HA 0.651 4.773 4.120 0.003 0.000 0.286 102 V C 0.885 177.144 176.094 0.276 0.000 1.044 102 V CA 0.291 62.615 62.300 0.041 0.000 1.026 102 V CB 1.175 33.023 31.823 0.041 0.000 0.981 102 V HN 1.135 nan 8.190 nan 0.000 0.480 103 A N 2.896 126.066 122.820 0.583 0.000 2.346 103 A HA 0.619 4.941 4.320 0.003 0.000 0.313 103 A C 0.599 178.426 177.584 0.406 0.000 1.140 103 A CA -0.559 51.701 52.037 0.372 0.000 0.826 103 A CB 0.860 19.961 19.000 0.169 0.000 1.332 103 A HN 0.738 nan 8.150 nan 0.000 0.457 104 D N 0.526 121.117 120.400 0.319 0.000 2.218 104 D HA -0.026 4.615 4.640 0.003 0.000 0.204 104 D C 1.796 178.303 176.300 0.344 0.000 0.976 104 D CA 1.853 56.075 54.000 0.369 0.000 0.853 104 D CB -0.090 40.783 40.800 0.120 0.000 0.939 104 D HN 0.582 nan 8.370 nan 0.000 0.481 105 A N -0.559 122.353 122.820 0.154 0.000 2.206 105 A HA -0.083 4.239 4.320 0.003 0.000 0.211 105 A C 1.468 179.083 177.584 0.051 0.000 1.158 105 A CA 0.781 52.854 52.037 0.059 0.000 0.761 105 A CB -0.609 18.354 19.000 -0.063 0.000 0.801 105 A HN 0.313 nan 8.150 nan 0.000 0.473 106 H N -2.033 117.114 119.070 0.128 0.000 2.403 106 H HA 0.025 4.583 4.556 0.003 0.000 0.298 106 H C 1.489 176.812 175.328 -0.008 0.000 1.059 106 H CA 1.573 57.634 56.048 0.022 0.000 1.363 106 H CB -0.142 29.580 29.762 -0.066 0.000 1.410 106 H HN 0.533 nan 8.280 nan 0.000 0.528 107 F N 0.786 120.851 119.950 0.191 0.000 2.087 107 F HA -0.174 4.355 4.527 0.003 0.000 0.299 107 F C -0.537 175.380 175.800 0.195 0.000 1.100 107 F CA 1.067 59.197 58.000 0.216 0.000 1.226 107 F CB -1.575 37.547 39.000 0.203 0.000 0.983 107 F HN 0.238 nan 8.300 nan 0.000 0.479 108 P HA -0.082 nan 4.420 nan 0.000 0.223 108 P C 1.862 179.183 177.300 0.035 0.000 1.151 108 P CA 1.054 64.223 63.100 0.116 0.000 0.787 108 P CB -0.106 31.648 31.700 0.089 0.000 0.788 109 V N -0.038 119.907 119.914 0.052 0.000 2.244 109 V HA -0.188 3.933 4.120 0.003 0.000 0.244 109 V C 2.553 178.629 176.094 -0.030 0.000 1.042 109 V CA 1.853 64.162 62.300 0.013 0.000 1.006 109 V CB -1.322 30.534 31.823 0.055 0.000 0.641 109 V HN -0.057 nan 8.190 nan 0.000 0.446 110 V N 0.081 119.992 119.914 -0.004 0.000 2.594 110 V HA -0.255 3.867 4.120 0.003 0.000 0.253 110 V C 2.377 178.377 176.094 -0.157 0.000 1.069 110 V CA 2.152 64.467 62.300 0.024 0.000 1.082 110 V CB -0.766 31.132 31.823 0.125 0.000 0.680 110 V HN 0.570 nan 8.190 nan 0.000 0.469 111 K N 0.020 120.169 120.400 -0.418 0.000 2.025 111 K HA -0.187 4.135 4.320 0.003 0.000 0.207 111 K C 2.213 178.568 176.600 -0.408 0.000 1.049 111 K CA 1.462 57.207 56.287 -0.902 0.000 0.933 111 K CB -0.057 32.017 32.500 -0.709 0.000 0.714 111 K HN 0.328 nan 8.250 nan 0.000 0.438 112 E N 0.360 120.436 120.200 -0.207 0.000 2.106 112 E HA -0.131 4.220 4.350 0.003 0.000 0.192 112 E C 1.913 178.458 176.600 -0.092 0.000 0.984 112 E CA 1.094 57.425 56.400 -0.115 0.000 0.806 112 E CB -0.215 29.445 29.700 -0.067 0.000 0.750 112 E HN 0.434 nan 8.360 nan 0.000 0.458 113 A N 1.108 123.880 122.820 -0.080 0.000 1.902 113 A HA -0.136 4.186 4.320 0.003 0.000 0.217 113 A C 2.306 179.959 177.584 0.115 0.000 1.181 113 A CA 1.083 53.110 52.037 -0.017 0.000 0.623 113 A CB -0.560 18.356 19.000 -0.140 0.000 0.818 113 A HN 0.178 nan 8.150 nan 0.000 0.443 114 I N -0.664 119.923 120.570 0.028 0.000 2.353 114 I HA -0.175 3.997 4.170 0.003 0.000 0.248 114 I C 2.232 178.286 176.117 -0.105 0.000 1.119 114 I CA 0.817 62.077 61.300 -0.066 0.000 1.417 114 I CB -0.205 37.560 38.000 -0.391 0.000 1.078 114 I HN 0.277 nan 8.210 nan 0.000 0.421 115 L N 0.336 121.487 121.223 -0.119 0.000 2.156 115 L HA -0.144 4.197 4.340 0.003 0.000 0.208 115 L C 2.453 179.283 176.870 -0.066 0.000 1.095 115 L CA 1.239 56.033 54.840 -0.077 0.000 0.770 115 L CB -0.381 41.675 42.059 -0.006 0.000 0.914 115 L HN 0.143 nan 8.230 nan 0.000 0.439 116 K N -0.698 119.669 120.400 -0.055 0.000 2.103 116 K HA -0.073 4.249 4.320 0.003 0.000 0.204 116 K C 2.088 178.662 176.600 -0.042 0.000 1.052 116 K CA 1.507 57.759 56.287 -0.060 0.000 0.945 116 K CB -0.152 32.320 32.500 -0.046 0.000 0.722 116 K HN 0.209 nan 8.250 nan 0.000 0.443 117 T N 2.014 116.583 114.554 0.025 0.000 2.708 117 T HA -0.101 4.251 4.350 0.003 0.000 0.266 117 T C 1.791 176.447 174.700 -0.073 0.000 1.037 117 T CA 0.987 63.125 62.100 0.064 0.000 1.146 117 T CB -0.063 68.987 68.868 0.302 0.000 0.865 117 T HN 0.055 nan 8.240 nan 0.000 0.435 118 I N 1.217 121.699 120.570 -0.146 0.000 2.394 118 I HA -0.064 4.108 4.170 0.003 0.000 0.251 118 I C 2.379 178.429 176.117 -0.110 0.000 1.136 118 I CA 1.265 62.405 61.300 -0.267 0.000 1.425 118 I CB -0.860 36.766 38.000 -0.624 0.000 1.079 118 I HN 0.284 nan 8.210 nan 0.000 0.425 119 K N 1.175 121.519 120.400 -0.094 0.000 2.097 119 K HA -0.168 4.153 4.320 0.003 0.000 0.205 119 K C 1.880 178.397 176.600 -0.139 0.000 1.050 119 K CA 1.253 57.446 56.287 -0.156 0.000 0.938 119 K CB 0.159 32.443 32.500 -0.359 0.000 0.718 119 K HN 0.343 nan 8.250 nan 0.000 0.442 120 E N -0.022 120.109 120.200 -0.114 0.000 2.072 120 E HA -0.123 4.229 4.350 0.003 0.000 0.190 120 E C 1.999 178.553 176.600 -0.076 0.000 0.982 120 E CA 1.027 57.378 56.400 -0.083 0.000 0.803 120 E CB 0.129 29.800 29.700 -0.047 0.000 0.755 120 E HN 0.069 nan 8.360 nan 0.000 0.453 121 V N 1.514 121.343 119.914 -0.143 0.000 2.287 121 V HA -0.220 3.902 4.120 0.003 0.000 0.248 121 V C 2.476 178.551 176.094 -0.032 0.000 1.053 121 V CA 1.966 64.152 62.300 -0.189 0.000 1.027 121 V CB -0.431 31.209 31.823 -0.305 0.000 0.646 121 V HN 0.296 nan 8.190 nan 0.000 0.447 122 V N -2.242 117.692 119.914 0.033 0.000 3.506 122 V HA 0.499 4.620 4.120 0.003 0.000 0.263 122 V C 1.527 177.694 176.094 0.122 0.000 1.203 122 V CA 0.754 63.121 62.300 0.112 0.000 1.133 122 V CB -0.700 31.239 31.823 0.194 0.000 0.802 122 V HN 0.643 nan 8.190 nan 0.000 0.459 123 G N 1.395 110.244 108.800 0.082 0.000 2.685 123 G HA2 -0.377 3.584 3.960 0.003 0.000 0.329 123 G HA3 -0.377 3.584 3.960 0.003 0.000 0.329 123 G C 1.303 176.284 174.900 0.135 0.000 1.271 123 G CA 1.432 46.569 45.100 0.062 0.000 1.003 123 G HN 1.626 nan 8.290 nan 0.000 0.549 124 A N -0.275 122.612 122.820 0.113 0.000 2.172 124 A HA 0.136 4.458 4.320 0.003 0.000 0.216 124 A C 2.085 179.763 177.584 0.156 0.000 1.154 124 A CA 2.170 54.285 52.037 0.129 0.000 0.701 124 A CB -0.289 18.762 19.000 0.085 0.000 0.789 124 A HN 0.587 nan 8.150 nan 0.000 0.465 125 K N -1.830 118.666 120.400 0.161 0.000 2.444 125 K HA -0.026 4.295 4.320 0.003 0.000 0.193 125 K C -0.114 176.586 176.600 0.166 0.000 1.024 125 K CA -0.363 56.005 56.287 0.135 0.000 1.077 125 K CB 0.040 32.608 32.500 0.113 0.000 0.833 125 K HN 0.636 nan 8.250 nan 0.000 0.517 126 W N 2.756 124.080 121.300 0.041 0.000 2.210 126 W HA -0.040 4.621 4.660 0.002 0.000 0.330 126 W C 0.275 176.823 176.519 0.048 0.000 1.334 126 W CA 0.455 57.828 57.345 0.047 0.000 1.227 126 W CB 0.566 30.045 29.460 0.031 0.000 1.178 126 W HN -0.057 nan 8.180 nan 0.000 0.560 127 S N 2.715 118.048 115.700 -0.612 0.000 2.632 127 S HA 0.374 4.846 4.470 0.003 0.000 0.289 127 S C 0.350 174.385 174.600 -0.941 0.000 1.115 127 S CA -0.827 57.044 58.200 -0.548 0.000 0.889 127 S CB 2.008 65.067 63.200 -0.234 0.000 1.116 127 S HN 0.661 nan 8.310 nan 0.000 0.486 128 E N 0.568 120.448 120.200 -0.534 0.000 2.072 128 E HA -0.161 4.191 4.350 0.003 0.000 0.191 128 E C 1.608 178.036 176.600 -0.287 0.000 0.985 128 E CA 1.275 57.432 56.400 -0.406 0.000 0.801 128 E CB -0.151 29.456 29.700 -0.154 0.000 0.750 128 E HN 0.829 nan 8.360 nan 0.000 0.452 129 E N 1.009 121.083 120.200 -0.211 0.000 2.097 129 E HA -0.226 4.126 4.350 0.003 0.000 0.196 129 E C 1.946 178.468 176.600 -0.130 0.000 1.000 129 E CA 0.880 57.201 56.400 -0.132 0.000 0.804 129 E CB -0.107 29.539 29.700 -0.090 0.000 0.740 129 E HN 0.152 nan 8.360 nan 0.000 0.454 130 L N 1.060 122.164 121.223 -0.199 0.000 2.056 130 L HA -0.100 4.241 4.340 0.003 0.000 0.207 130 L C 2.019 178.896 176.870 0.012 0.000 1.078 130 L CA 2.009 56.795 54.840 -0.089 0.000 0.749 130 L CB -0.779 41.186 42.059 -0.157 0.000 0.901 130 L HN 0.263 nan 8.230 nan 0.000 0.433 131 N N -1.136 117.449 118.700 -0.191 0.000 2.166 131 N HA -0.230 4.512 4.740 0.003 0.000 0.186 131 N C 1.979 177.561 175.510 0.119 0.000 1.019 131 N CA 1.452 54.539 53.050 0.061 0.000 0.856 131 N CB 0.037 38.541 38.487 0.029 0.000 0.993 131 N HN 0.547 nan 8.380 nan 0.000 0.426 132 S N 0.224 115.931 115.700 0.012 0.000 2.383 132 S HA -0.009 4.463 4.470 0.003 0.000 0.227 132 S C 2.132 176.763 174.600 0.051 0.000 1.026 132 S CA 1.111 59.331 58.200 0.033 0.000 0.981 132 S CB -0.314 62.879 63.200 -0.012 0.000 0.818 132 S HN 0.426 nan 8.310 nan 0.000 0.472 133 A N 0.352 123.195 122.820 0.039 0.000 1.877 133 A HA -0.012 4.309 4.320 0.003 0.000 0.216 133 A C 1.880 179.467 177.584 0.005 0.000 1.186 133 A CA 1.386 53.422 52.037 -0.001 0.000 0.620 133 A CB -1.329 17.649 19.000 -0.036 0.000 0.822 133 A HN 0.789 nan 8.150 nan 0.000 0.443 134 W N 0.104 121.436 121.300 0.054 0.000 2.425 134 W HA -0.035 4.627 4.660 0.002 0.000 0.277 134 W C 2.552 179.126 176.519 0.093 0.000 1.231 134 W CA 1.629 59.027 57.345 0.088 0.000 1.248 134 W CB -0.496 29.034 29.460 0.116 0.000 1.117 134 W HN 0.234 nan 8.180 nan 0.000 0.568 135 T N 0.678 115.416 114.554 0.307 0.000 2.770 135 T HA -0.153 4.198 4.350 0.003 0.000 0.263 135 T C 1.755 176.556 174.700 0.169 0.000 1.039 135 T CA 1.525 63.758 62.100 0.222 0.000 1.142 135 T CB -0.372 68.591 68.868 0.160 0.000 0.868 135 T HN 0.000 nan 8.240 nan 0.000 0.435 136 I N 1.549 122.178 120.570 0.098 0.000 2.127 136 I HA -0.219 3.953 4.170 0.003 0.000 0.241 136 I C 2.954 179.084 176.117 0.023 0.000 1.075 136 I CA 1.339 62.665 61.300 0.042 0.000 1.334 136 I CB -0.576 37.423 38.000 -0.002 0.000 1.040 136 I HN 0.180 nan 8.210 nan 0.000 0.405 137 A N -0.046 122.770 122.820 -0.008 0.000 1.940 137 A HA -0.290 4.032 4.320 0.003 0.000 0.219 137 A C 2.316 179.909 177.584 0.014 0.000 1.176 137 A CA 1.740 53.735 52.037 -0.071 0.000 0.631 137 A CB -1.081 17.794 19.000 -0.209 0.000 0.814 137 A HN 0.546 nan 8.150 nan 0.000 0.446 138 Y N 0.729 121.052 120.300 0.038 0.000 2.163 138 Y HA -0.196 4.355 4.550 0.003 0.000 0.288 138 Y C 2.070 177.988 175.900 0.031 0.000 1.136 138 Y CA 1.979 60.116 58.100 0.060 0.000 1.147 138 Y CB -0.128 38.398 38.460 0.110 0.000 0.987 138 Y HN 0.336 nan 8.280 nan 0.000 0.509 139 D N 0.080 120.602 120.400 0.203 0.000 2.092 139 D HA -0.183 4.459 4.640 0.003 0.000 0.193 139 D C 2.041 178.319 176.300 -0.037 0.000 0.994 139 D CA 1.672 55.736 54.000 0.105 0.000 0.828 139 D CB -0.243 40.615 40.800 0.096 0.000 0.963 139 D HN 0.417 nan 8.370 nan 0.000 0.450 140 E N 0.232 120.405 120.200 -0.045 0.000 2.085 140 E HA -0.155 4.196 4.350 0.003 0.000 0.194 140 E C 2.236 178.753 176.600 -0.138 0.000 0.994 140 E CA 0.322 56.672 56.400 -0.085 0.000 0.801 140 E CB -0.429 29.223 29.700 -0.080 0.000 0.743 140 E HN 0.231 nan 8.360 nan 0.000 0.453 141 L N 0.683 121.800 121.223 -0.177 0.000 2.093 141 L HA 0.001 4.342 4.340 0.003 0.000 0.208 141 L C 2.129 178.829 176.870 -0.282 0.000 1.085 141 L CA 1.738 56.447 54.840 -0.220 0.000 0.755 141 L CB -0.571 41.349 42.059 -0.232 0.000 0.904 141 L HN 0.034 nan 8.230 nan 0.000 0.435 142 A N -0.621 121.962 122.820 -0.395 0.000 1.968 142 A HA -0.079 4.242 4.320 0.003 0.000 0.217 142 A C 2.234 179.590 177.584 -0.380 0.000 1.169 142 A CA 1.479 53.252 52.037 -0.439 0.000 0.638 142 A CB -0.700 18.026 19.000 -0.455 0.000 0.812 142 A HN 0.461 nan 8.150 nan 0.000 0.446 143 I N -0.204 120.216 120.570 -0.251 0.000 2.208 143 I HA -0.245 3.926 4.170 0.003 0.000 0.245 143 I C 2.314 178.314 176.117 -0.195 0.000 1.097 143 I CA 1.286 62.465 61.300 -0.201 0.000 1.363 143 I CB -0.280 37.644 38.000 -0.126 0.000 1.051 143 I HN 0.170 nan 8.210 nan 0.000 0.413 144 V N 0.970 120.778 119.914 -0.176 0.000 2.295 144 V HA -0.272 3.849 4.120 0.003 0.000 0.246 144 V C 2.264 178.272 176.094 -0.143 0.000 1.049 144 V CA 1.870 64.086 62.300 -0.140 0.000 1.024 144 V CB -0.471 31.282 31.823 -0.117 0.000 0.648 144 V HN 0.336 nan 8.190 nan 0.000 0.447 145 I N -0.469 119.997 120.570 -0.172 0.000 2.315 145 I HA -0.224 3.947 4.170 0.003 0.000 0.248 145 I C 2.536 178.547 176.117 -0.177 0.000 1.117 145 I CA 1.500 62.722 61.300 -0.130 0.000 1.404 145 I CB -0.344 37.606 38.000 -0.082 0.000 1.071 145 I HN 0.243 nan 8.210 nan 0.000 0.419 146 K N 0.818 120.992 120.400 -0.377 0.000 2.097 146 K HA -0.201 4.121 4.320 0.003 0.000 0.205 146 K C 2.153 178.636 176.600 -0.196 0.000 1.050 146 K CA 1.132 57.184 56.287 -0.393 0.000 0.938 146 K CB -0.054 32.106 32.500 -0.567 0.000 0.718 146 K HN 0.157 nan 8.250 nan 0.000 0.442 147 K N 1.013 121.312 120.400 -0.168 0.000 2.026 147 K HA -0.175 4.146 4.320 0.003 0.000 0.208 147 K C 1.570 178.133 176.600 -0.061 0.000 1.048 147 K CA 1.503 57.727 56.287 -0.105 0.000 0.929 147 K CB 0.140 32.581 32.500 -0.098 0.000 0.713 147 K HN 0.018 nan 8.250 nan 0.000 0.439 148 E N 0.382 120.552 120.200 -0.050 0.000 2.268 148 E HA -0.166 4.185 4.350 0.003 0.000 0.195 148 E C 1.956 178.569 176.600 0.023 0.000 0.995 148 E CA 1.059 57.455 56.400 -0.008 0.000 0.836 148 E CB -0.126 29.579 29.700 0.007 0.000 0.763 148 E HN 0.492 nan 8.360 nan 0.000 0.491 149 M N 0.581 120.196 119.600 0.024 0.000 2.200 149 M HA -0.107 4.374 4.480 0.003 0.000 0.265 149 M C 1.360 177.688 176.300 0.047 0.000 1.066 149 M CA 1.093 56.435 55.300 0.070 0.000 1.127 149 M CB -0.015 32.643 32.600 0.097 0.000 1.379 149 M HN -0.136 nan 8.290 nan 0.000 0.420 150 D N 0.626 121.034 120.400 0.012 0.000 2.219 150 D HA -0.124 4.518 4.640 0.003 0.000 0.205 150 D C 1.208 177.514 176.300 0.010 0.000 0.970 150 D CA 1.150 55.155 54.000 0.008 0.000 0.851 150 D CB -0.344 40.446 40.800 -0.016 0.000 0.943 150 D HN 0.314 nan 8.370 nan 0.000 0.488 151 D N -0.328 120.077 120.400 0.008 0.000 2.277 151 D HA 0.036 4.678 4.640 0.003 0.000 0.208 151 D C 1.627 177.940 176.300 0.022 0.000 0.962 151 D CA 0.677 54.684 54.000 0.011 0.000 0.865 151 D CB 0.004 40.806 40.800 0.003 0.000 0.939 151 D HN 0.147 nan 8.370 nan 0.000 0.510 152 A N -0.171 122.670 122.820 0.035 0.000 2.238 152 A HA 0.561 4.882 4.320 0.003 0.000 0.210 152 A C 1.189 178.797 177.584 0.040 0.000 1.179 152 A CA 0.277 52.340 52.037 0.042 0.000 0.827 152 A CB 0.062 19.099 19.000 0.062 0.000 0.856 152 A HN 0.195 nan 8.150 nan 0.000 0.488 153 A N 0.000 122.843 122.820 0.038 0.000 2.254 153 A HA 0.000 4.322 4.320 0.003 0.000 0.244 153 A CA 0.000 52.059 52.037 0.036 0.000 0.836 153 A CB 0.000 19.026 19.000 0.043 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486