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 3dn8_1_A DATA FIRST_RESID 2 DATA SEQUENCE NIFEXLRIDE GLRLKIYKDT EGYYTIGIGH LLTKSPSLNA AKSELDKAIG DATA SEQUENCE RNTNGVITKD EAEKLFNQDV DAAVRGILRN AKLKPVYDSL DAVRRAAAIN DATA SEQUENCE XVFQXGETGV AGFTNSLRXL QQKRWDEAAV NLAKSRWYNQ TPNRAKRVIT DATA SEQUENCE TFRTGTWDAY K 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.341 175.510 -0.282 0.000 1.280 2 N CA 0.000 52.830 53.050 -0.367 0.000 0.885 2 N CB 0.000 38.440 38.487 -0.078 0.000 1.341 3 I N -0.243 120.284 120.570 -0.071 0.000 2.264 3 I HA 0.024 4.193 4.170 -0.001 0.000 0.248 3 I C 1.168 177.141 176.117 -0.239 0.000 1.111 3 I CA 1.454 62.662 61.300 -0.154 0.000 1.382 3 I CB -0.519 37.349 38.000 -0.220 0.000 1.060 3 I HN 0.582 nan 8.210 nan 0.000 0.418 4 F N 0.829 120.711 119.950 -0.113 0.000 2.113 4 F HA -0.062 4.465 4.527 -0.001 0.000 0.297 4 F C 1.810 177.656 175.800 0.077 0.000 1.103 4 F CA 0.952 58.945 58.000 -0.012 0.000 1.248 4 F CB -0.788 38.182 39.000 -0.050 0.000 0.999 4 F HN 0.061 nan 8.300 nan 0.000 0.475 8 R N 1.662 122.124 120.500 -0.064 0.000 2.081 8 R HA -0.017 4.322 4.340 -0.001 0.000 0.235 8 R C 1.834 178.090 176.300 -0.073 0.000 1.131 8 R CA 2.053 58.062 56.100 -0.153 0.000 0.960 8 R CB -0.511 29.756 30.300 -0.055 0.000 0.856 8 R HN 0.407 nan 8.270 nan 0.000 0.436 9 I N 0.473 121.043 120.570 -0.001 0.000 2.179 9 I HA -0.258 3.912 4.170 -0.001 0.000 0.242 9 I C 1.457 177.618 176.117 0.073 0.000 1.088 9 I CA 1.680 63.017 61.300 0.061 0.000 1.357 9 I CB -0.329 37.776 38.000 0.175 0.000 1.051 9 I HN 0.197 nan 8.210 nan 0.000 0.409 10 D N 0.306 120.771 120.400 0.108 0.000 2.183 10 D HA -0.123 4.516 4.640 -0.001 0.000 0.203 10 D C 2.032 178.376 176.300 0.073 0.000 0.969 10 D CA 1.035 55.106 54.000 0.119 0.000 0.842 10 D CB -0.046 40.860 40.800 0.176 0.000 0.957 10 D HN 0.360 nan 8.370 nan 0.000 0.484 11 E N -0.049 120.164 120.200 0.022 0.000 2.389 11 E HA 0.221 4.571 4.350 -0.001 0.000 0.199 11 E C 1.363 177.963 176.600 -0.001 0.000 0.978 11 E CA 0.427 56.854 56.400 0.046 0.000 0.912 11 E CB 0.822 30.547 29.700 0.042 0.000 0.907 11 E HN 0.176 nan 8.360 nan 0.000 0.494 12 G N 1.681 110.446 108.800 -0.058 0.000 2.750 12 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.228 12 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.228 12 G C -0.895 173.936 174.900 -0.115 0.000 1.367 12 G CA -0.081 44.965 45.100 -0.089 0.000 0.871 12 G HN 0.186 nan 8.290 nan 0.000 0.560 13 L N -0.153 120.999 121.223 -0.117 0.000 2.482 13 L HA 0.854 5.194 4.340 -0.001 0.000 0.269 13 L C -0.174 176.634 176.870 -0.105 0.000 0.967 13 L CA -0.607 54.176 54.840 -0.094 0.000 0.851 13 L CB 1.721 43.733 42.059 -0.078 0.000 1.242 13 L HN 0.802 nan 8.230 nan 0.000 0.404 14 R N 5.236 125.687 120.500 -0.082 0.000 2.575 14 R HA 0.506 4.846 4.340 -0.001 0.000 0.293 14 R C 0.018 176.360 176.300 0.069 0.000 0.983 14 R CA -0.676 55.375 56.100 -0.082 0.000 0.887 14 R CB 1.921 32.017 30.300 -0.340 0.000 1.184 14 R HN 0.708 nan 8.270 nan 0.000 0.445 15 L N 1.245 122.500 121.223 0.053 0.000 2.592 15 L HA 0.243 4.583 4.340 -0.001 0.000 0.227 15 L C 0.626 177.551 176.870 0.092 0.000 1.127 15 L CA 0.539 55.422 54.840 0.071 0.000 0.884 15 L CB 0.019 42.101 42.059 0.038 0.000 1.065 15 L HN 0.349 nan 8.230 nan 0.000 0.457 16 K N 0.918 121.389 120.400 0.119 0.000 2.259 16 K HA 0.435 4.754 4.320 -0.001 0.000 0.249 16 K C -0.233 176.499 176.600 0.219 0.000 0.942 16 K CA -0.842 55.522 56.287 0.127 0.000 0.816 16 K CB 1.977 34.533 32.500 0.094 0.000 1.155 16 K HN -0.136 nan 8.250 nan 0.000 0.428 17 I N 5.075 125.743 120.570 0.162 0.000 2.821 17 I HA -0.138 4.031 4.170 -0.001 0.000 0.294 17 I C -0.215 176.066 176.117 0.274 0.000 1.210 17 I CA 0.602 62.001 61.300 0.165 0.000 1.430 17 I CB -0.329 37.702 38.000 0.052 0.000 1.356 17 I HN 0.527 nan 8.210 nan 0.000 0.563 18 Y N 4.833 125.231 120.300 0.164 0.000 2.634 18 Y HA 0.665 5.214 4.550 -0.001 0.000 0.340 18 Y C -0.972 175.030 175.900 0.169 0.000 1.058 18 Y CA -1.696 56.495 58.100 0.151 0.000 1.081 18 Y CB 0.866 39.380 38.460 0.091 0.000 1.295 18 Y HN 0.247 nan 8.280 nan 0.000 0.487 19 K N 2.240 122.738 120.400 0.163 0.000 2.183 19 K HA 0.206 4.526 4.320 -0.001 0.000 0.274 19 K C -0.809 175.836 176.600 0.075 0.000 1.009 19 K CA -0.798 55.473 56.287 -0.026 0.000 0.888 19 K CB 0.949 33.391 32.500 -0.096 0.000 1.078 19 K HN 0.840 nan 8.250 nan 0.000 0.459 20 D N 0.657 121.041 120.400 -0.027 0.000 2.398 20 D HA -0.079 4.560 4.640 -0.001 0.000 0.264 20 D C 1.168 177.492 176.300 0.041 0.000 1.263 20 D CA -0.187 53.866 54.000 0.088 0.000 1.037 20 D CB -0.031 40.812 40.800 0.071 0.000 1.101 20 D HN 0.557 nan 8.370 nan 0.000 0.551 21 T N -3.262 111.329 114.554 0.061 0.000 2.929 21 T HA -0.130 4.220 4.350 -0.001 0.000 0.271 21 T C 1.059 175.721 174.700 -0.064 0.000 1.085 21 T CA 0.892 63.002 62.100 0.017 0.000 1.125 21 T CB -0.230 68.668 68.868 0.051 0.000 0.874 21 T HN 0.383 nan 8.240 nan 0.000 0.494 22 E N 0.860 120.978 120.200 -0.137 0.000 2.474 22 E HA 0.261 4.610 4.350 -0.001 0.000 0.195 22 E C 1.529 177.767 176.600 -0.604 0.000 1.039 22 E CA 0.522 56.720 56.400 -0.336 0.000 0.881 22 E CB 0.222 29.713 29.700 -0.348 0.000 0.970 22 E HN 0.737 nan 8.360 nan 0.000 0.486 23 G N 1.243 109.796 108.800 -0.412 0.000 2.132 23 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.234 23 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.234 23 G C -0.398 174.251 174.900 -0.419 0.000 0.989 23 G CA -0.164 44.707 45.100 -0.383 0.000 0.676 23 G HN 0.113 nan 8.290 nan 0.000 0.522 24 Y N -0.226 119.957 120.300 -0.194 0.000 2.342 24 Y HA 0.626 5.175 4.550 -0.001 0.000 0.334 24 Y C 0.738 176.484 175.900 -0.256 0.000 1.067 24 Y CA -2.172 55.787 58.100 -0.235 0.000 1.128 24 Y CB 0.535 38.921 38.460 -0.123 0.000 1.200 24 Y HN 0.175 nan 8.280 nan 0.000 0.464 25 Y N 1.590 121.935 120.300 0.075 0.000 2.721 25 Y HA 0.230 4.780 4.550 -0.001 0.000 0.329 25 Y C 0.715 176.527 175.900 -0.146 0.000 1.211 25 Y CA 0.337 58.405 58.100 -0.053 0.000 1.512 25 Y CB 0.034 38.481 38.460 -0.021 0.000 1.249 25 Y HN 0.492 nan 8.280 nan 0.000 0.549 26 T N 4.531 118.985 114.554 -0.168 0.000 2.864 26 T HA 0.702 5.051 4.350 -0.001 0.000 0.299 26 T C -1.213 173.252 174.700 -0.393 0.000 1.166 26 T CA -0.716 61.163 62.100 -0.368 0.000 1.007 26 T CB 2.056 70.544 68.868 -0.633 0.000 1.219 26 T HN 0.516 nan 8.240 nan 0.000 0.506 27 I N -0.237 120.300 120.570 -0.056 0.000 3.102 27 I HA 0.597 4.766 4.170 -0.001 0.000 0.310 27 I C 0.617 176.939 176.117 0.341 0.000 1.246 27 I CA 0.311 61.737 61.300 0.210 0.000 0.979 27 I CB 1.684 39.785 38.000 0.168 0.000 1.267 27 I HN 0.919 nan 8.210 nan 0.000 0.451 28 G N 4.510 113.506 108.800 0.328 0.000 2.531 28 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.274 28 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.274 28 G C -0.090 174.923 174.900 0.189 0.000 1.159 28 G CA 0.311 45.536 45.100 0.208 0.000 0.969 28 G HN 0.720 nan 8.290 nan 0.000 0.554 29 I N 2.789 123.423 120.570 0.107 0.000 2.325 29 I HA 0.467 4.636 4.170 -0.001 0.000 0.285 29 I C 1.431 177.679 176.117 0.218 0.000 1.128 29 I CA 0.772 62.041 61.300 -0.053 0.000 1.261 29 I CB 0.147 37.760 38.000 -0.646 0.000 1.529 29 I HN 1.759 nan 8.210 nan 0.000 0.557 30 G N 2.818 111.828 108.800 0.350 0.000 2.249 30 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.273 30 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.273 30 G C 0.163 175.263 174.900 0.332 0.000 1.036 30 G CA 0.061 45.413 45.100 0.419 0.000 0.824 30 G HN 0.773 nan 8.290 nan 0.000 0.504 31 H N -0.335 118.851 119.070 0.193 0.000 3.004 31 H HA 0.496 5.051 4.556 -0.001 0.000 0.267 31 H C 0.755 176.084 175.328 0.002 0.000 1.165 31 H CA -0.844 55.254 56.048 0.082 0.000 1.450 31 H CB 0.283 30.111 29.762 0.110 0.000 1.488 31 H HN 0.371 nan 8.280 nan 0.000 0.478 32 L N 5.585 126.570 121.223 -0.397 0.000 2.513 32 L HA 0.025 4.365 4.340 -0.001 0.000 0.272 32 L C -0.087 176.547 176.870 -0.394 0.000 1.187 32 L CA 0.542 55.198 54.840 -0.307 0.000 0.895 32 L CB 0.220 42.134 42.059 -0.241 0.000 1.147 32 L HN 0.858 nan 8.230 nan 0.000 0.483 33 L N 3.092 124.224 121.223 -0.153 0.000 2.200 33 L HA 0.244 4.583 4.340 -0.001 0.000 0.200 33 L C 0.850 177.684 176.870 -0.059 0.000 1.072 33 L CA 0.815 55.622 54.840 -0.054 0.000 0.787 33 L CB -0.088 41.999 42.059 0.046 0.000 0.957 33 L HN 0.807 nan 8.230 nan 0.000 0.459 34 T N -1.943 112.581 114.554 -0.050 0.000 2.827 34 T HA 0.189 4.538 4.350 -0.001 0.000 0.328 34 T C -0.551 174.058 174.700 -0.152 0.000 1.598 34 T CA -0.655 61.399 62.100 -0.077 0.000 1.043 34 T CB 1.433 70.299 68.868 -0.003 0.000 1.447 34 T HN -0.003 nan 8.240 nan 0.000 0.491 35 K N 1.036 121.259 120.400 -0.296 0.000 2.404 35 K HA 0.208 4.528 4.320 -0.001 0.000 0.194 35 K C 0.846 177.364 176.600 -0.137 0.000 1.023 35 K CA -0.103 55.843 56.287 -0.568 0.000 1.094 35 K CB 0.385 32.395 32.500 -0.816 0.000 0.841 35 K HN 0.442 nan 8.250 nan 0.000 0.523 36 S N 2.450 118.140 115.700 -0.017 0.000 2.549 36 S HA 0.077 4.546 4.470 -0.001 0.000 0.283 36 S C -1.492 173.214 174.600 0.177 0.000 1.320 36 S CA -1.337 56.905 58.200 0.071 0.000 1.058 36 S CB 0.683 63.919 63.200 0.061 0.000 0.882 36 S HN 0.048 nan 8.310 nan 0.000 0.498 37 P HA 0.047 nan 4.420 nan 0.000 0.242 37 P C 0.097 177.585 177.300 0.314 0.000 1.197 37 P CA 0.133 63.346 63.100 0.189 0.000 0.765 37 P CB -0.062 31.702 31.700 0.107 0.000 0.936 38 S N 0.545 116.387 115.700 0.237 0.000 2.439 38 S HA 0.157 4.626 4.470 -0.001 0.000 0.282 38 S C 1.121 175.740 174.600 0.033 0.000 1.170 38 S CA -0.725 57.558 58.200 0.138 0.000 1.054 38 S CB -0.019 63.217 63.200 0.060 0.000 0.956 38 S HN -0.133 nan 8.310 nan 0.000 0.490 39 L N 6.207 127.357 121.223 -0.120 0.000 2.079 39 L HA -0.063 4.277 4.340 -0.001 0.000 0.210 39 L C 1.945 178.643 176.870 -0.287 0.000 1.081 39 L CA 1.894 56.427 54.840 -0.511 0.000 0.752 39 L CB -0.880 40.965 42.059 -0.357 0.000 0.896 39 L HN 0.668 nan 8.230 nan 0.000 0.433 40 N N 0.036 118.656 118.700 -0.132 0.000 2.120 40 N HA -0.146 4.593 4.740 -0.001 0.000 0.188 40 N C 1.835 177.303 175.510 -0.070 0.000 1.024 40 N CA 1.549 54.549 53.050 -0.084 0.000 0.852 40 N CB -0.417 38.044 38.487 -0.043 0.000 1.003 40 N HN 0.529 nan 8.380 nan 0.000 0.424 41 A N 1.024 123.814 122.820 -0.051 0.000 1.902 41 A HA -0.008 4.312 4.320 -0.001 0.000 0.217 41 A C 2.389 179.949 177.584 -0.039 0.000 1.181 41 A CA 1.992 54.013 52.037 -0.026 0.000 0.623 41 A CB -0.843 18.161 19.000 0.006 0.000 0.818 41 A HN 0.322 nan 8.150 nan 0.000 0.443 42 A N -0.169 122.600 122.820 -0.085 0.000 1.902 42 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 42 A C 2.114 179.647 177.584 -0.085 0.000 1.181 42 A CA 1.834 53.815 52.037 -0.094 0.000 0.623 42 A CB -0.454 18.388 19.000 -0.265 0.000 0.818 42 A HN 0.549 nan 8.150 nan 0.000 0.443 43 K N -0.469 119.860 120.400 -0.118 0.000 2.097 43 K HA -0.116 4.204 4.320 -0.001 0.000 0.206 43 K C 2.440 179.018 176.600 -0.036 0.000 1.049 43 K CA 1.355 57.598 56.287 -0.073 0.000 0.933 43 K CB -0.248 32.205 32.500 -0.079 0.000 0.717 43 K HN 0.447 nan 8.250 nan 0.000 0.442 44 S N 0.995 116.675 115.700 -0.033 0.000 2.356 44 S HA -0.157 4.313 4.470 -0.001 0.000 0.223 44 S C 1.824 176.422 174.600 -0.003 0.000 1.032 44 S CA 1.223 59.413 58.200 -0.016 0.000 1.005 44 S CB -0.077 63.114 63.200 -0.016 0.000 0.867 44 S HN 0.201 nan 8.310 nan 0.000 0.449 45 E N 0.823 121.023 120.200 0.001 0.000 2.110 45 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 45 E C 2.075 178.701 176.600 0.043 0.000 0.988 45 E CA 0.809 57.222 56.400 0.023 0.000 0.804 45 E CB -0.628 29.087 29.700 0.026 0.000 0.745 45 E HN 0.459 nan 8.360 nan 0.000 0.458 46 L N 1.990 123.233 121.223 0.034 0.000 1.994 46 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 46 L C 1.540 178.419 176.870 0.015 0.000 1.071 46 L CA 1.977 56.839 54.840 0.036 0.000 0.745 46 L CB -0.630 41.444 42.059 0.024 0.000 0.892 46 L HN -0.087 nan 8.230 nan 0.000 0.431 47 D N -0.315 120.089 120.400 0.006 0.000 2.123 47 D HA -0.248 4.391 4.640 -0.001 0.000 0.196 47 D C 2.149 178.451 176.300 0.003 0.000 0.992 47 D CA 1.562 55.563 54.000 0.001 0.000 0.833 47 D CB -0.130 40.668 40.800 -0.003 0.000 0.954 47 D HN 0.414 nan 8.370 nan 0.000 0.455 48 K N 0.540 120.945 120.400 0.008 0.000 2.057 48 K HA -0.082 4.237 4.320 -0.001 0.000 0.207 48 K C 1.976 178.583 176.600 0.011 0.000 1.049 48 K CA 1.339 57.632 56.287 0.010 0.000 0.931 48 K CB -0.049 32.459 32.500 0.014 0.000 0.714 48 K HN 0.045 nan 8.250 nan 0.000 0.440 49 A N 0.960 123.789 122.820 0.015 0.000 1.930 49 A HA -0.080 4.240 4.320 -0.001 0.000 0.217 49 A C 1.954 179.521 177.584 -0.027 0.000 1.175 49 A CA 1.159 53.194 52.037 -0.004 0.000 0.627 49 A CB -0.300 18.690 19.000 -0.017 0.000 0.815 49 A HN 0.303 nan 8.150 nan 0.000 0.443 50 I N -1.650 118.908 120.570 -0.020 0.000 2.703 50 I HA 0.111 4.280 4.170 -0.001 0.000 0.259 50 I C 1.817 177.929 176.117 -0.008 0.000 1.151 50 I CA 1.429 62.718 61.300 -0.018 0.000 1.470 50 I CB -1.406 36.587 38.000 -0.012 0.000 1.112 50 I HN 0.524 nan 8.210 nan 0.000 0.437 51 G N 2.657 111.455 108.800 -0.004 0.000 2.132 51 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.228 51 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.228 51 G C 0.330 175.229 174.900 -0.002 0.000 1.000 51 G CA 0.377 45.475 45.100 -0.002 0.000 0.693 51 G HN 0.603 nan 8.290 nan 0.000 0.515 52 R N -1.977 118.522 120.500 -0.002 0.000 2.733 52 R HA 0.593 4.932 4.340 -0.001 0.000 0.272 52 R C -1.018 175.281 176.300 -0.001 0.000 1.029 52 R CA -1.074 55.025 56.100 -0.001 0.000 0.888 52 R CB 0.285 30.585 30.300 -0.001 0.000 1.251 52 R HN 0.018 nan 8.270 nan 0.000 0.464 53 N N 1.074 119.773 118.700 -0.002 0.000 2.402 53 N HA 0.019 4.759 4.740 -0.001 0.000 0.259 53 N C 0.329 175.838 175.510 -0.002 0.000 1.167 53 N CA 0.350 53.399 53.050 -0.003 0.000 0.949 53 N CB 1.286 39.771 38.487 -0.003 0.000 1.212 53 N HN 0.718 nan 8.380 nan 0.000 0.493 54 T N 0.239 114.792 114.554 -0.002 0.000 3.044 54 T HA -0.000 4.349 4.350 -0.001 0.000 0.255 54 T C 0.856 175.556 174.700 -0.000 0.000 1.073 54 T CA 0.058 62.159 62.100 0.001 0.000 1.125 54 T CB -0.155 68.715 68.868 0.004 0.000 0.908 54 T HN 0.478 nan 8.240 nan 0.000 0.480 55 N N 1.452 120.148 118.700 -0.006 0.000 2.716 55 N HA -0.169 4.571 4.740 -0.001 0.000 0.250 55 N C 0.934 176.439 175.510 -0.008 0.000 1.033 55 N CA 1.392 54.436 53.050 -0.010 0.000 0.727 55 N CB -1.597 36.886 38.487 -0.007 0.000 0.950 55 N HN 1.186 nan 8.380 nan 0.000 0.541 56 G N -2.995 105.801 108.800 -0.007 0.000 2.157 56 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.248 56 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.248 56 G C -0.146 174.769 174.900 0.025 0.000 0.979 56 G CA 0.298 45.399 45.100 0.000 0.000 0.650 56 G HN 0.885 nan 8.290 nan 0.000 0.529 57 V N 1.799 121.728 119.914 0.024 0.000 2.638 57 V HA 0.787 4.906 4.120 -0.001 0.000 0.306 57 V C 0.431 176.542 176.094 0.029 0.000 1.052 57 V CA -0.423 61.896 62.300 0.032 0.000 0.885 57 V CB 1.865 33.703 31.823 0.025 0.000 0.999 57 V HN 0.754 nan 8.190 nan 0.000 0.424 58 I N 0.977 121.569 120.570 0.036 0.000 3.108 58 I HA 0.896 5.066 4.170 -0.001 0.000 0.312 58 I C 0.261 176.395 176.117 0.028 0.000 1.095 58 I CA -0.636 60.681 61.300 0.030 0.000 1.000 58 I CB 2.566 40.585 38.000 0.032 0.000 1.229 58 I HN 0.649 nan 8.210 nan 0.000 0.454 59 T N -1.092 113.475 114.554 0.022 0.000 2.881 59 T HA 0.298 4.647 4.350 -0.001 0.000 0.278 59 T C 0.771 175.485 174.700 0.024 0.000 0.982 59 T CA -0.509 61.602 62.100 0.019 0.000 0.989 59 T CB 1.789 70.665 68.868 0.014 0.000 1.058 59 T HN 0.891 nan 8.240 nan 0.000 0.529 60 K N 0.180 120.591 120.400 0.019 0.000 2.063 60 K HA -0.184 4.136 4.320 -0.001 0.000 0.208 60 K C 1.465 178.083 176.600 0.030 0.000 1.048 60 K CA 1.951 58.251 56.287 0.022 0.000 0.928 60 K CB -0.348 32.160 32.500 0.013 0.000 0.713 60 K HN 0.616 nan 8.250 nan 0.000 0.442 61 D N 0.687 121.101 120.400 0.024 0.000 2.104 61 D HA -0.157 4.482 4.640 -0.001 0.000 0.194 61 D C 1.741 178.061 176.300 0.033 0.000 0.994 61 D CA 1.305 55.320 54.000 0.025 0.000 0.830 61 D CB -0.125 40.683 40.800 0.014 0.000 0.959 61 D HN 0.375 nan 8.370 nan 0.000 0.452 62 E N 0.459 120.675 120.200 0.027 0.000 2.077 62 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 62 E C 2.110 178.732 176.600 0.037 0.000 0.989 62 E CA 1.029 57.443 56.400 0.023 0.000 0.800 62 E CB -0.076 29.632 29.700 0.014 0.000 0.746 62 E HN 0.211 nan 8.360 nan 0.000 0.452 63 A N 1.451 124.302 122.820 0.051 0.000 1.883 63 A HA -0.263 4.057 4.320 -0.001 0.000 0.217 63 A C 1.927 179.595 177.584 0.138 0.000 1.186 63 A CA 1.651 53.735 52.037 0.078 0.000 0.624 63 A CB -0.458 18.582 19.000 0.067 0.000 0.822 63 A HN 0.177 nan 8.150 nan 0.000 0.444 64 E N -0.637 119.645 120.200 0.137 0.000 2.150 64 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 64 E C 2.059 178.784 176.600 0.209 0.000 0.985 64 E CA 1.191 57.722 56.400 0.218 0.000 0.814 64 E CB -0.094 29.691 29.700 0.142 0.000 0.752 64 E HN 0.674 nan 8.360 nan 0.000 0.466 65 K N 1.120 121.591 120.400 0.119 0.000 2.025 65 K HA -0.133 4.187 4.320 -0.001 0.000 0.207 65 K C 2.124 178.786 176.600 0.102 0.000 1.049 65 K CA 0.899 57.237 56.287 0.084 0.000 0.933 65 K CB -0.034 32.489 32.500 0.039 0.000 0.714 65 K HN 0.069 nan 8.250 nan 0.000 0.438 66 L N 0.315 121.587 121.223 0.082 0.000 2.042 66 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 66 L C 2.498 179.513 176.870 0.243 0.000 1.076 66 L CA 1.074 55.939 54.840 0.042 0.000 0.749 66 L CB -0.550 41.417 42.059 -0.154 0.000 0.893 66 L HN 0.231 nan 8.230 nan 0.000 0.432 67 F N 1.446 121.493 119.950 0.161 0.000 2.102 67 F HA -0.213 4.313 4.527 -0.001 0.000 0.298 67 F C 2.474 178.465 175.800 0.318 0.000 1.105 67 F CA 1.447 59.614 58.000 0.278 0.000 1.239 67 F CB -0.587 38.564 39.000 0.252 0.000 0.991 67 F HN 0.106 nan 8.300 nan 0.000 0.474 68 N N 0.562 119.392 118.700 0.217 0.000 2.061 68 N HA -0.219 4.520 4.740 -0.001 0.000 0.193 68 N C 1.881 177.464 175.510 0.120 0.000 1.030 68 N CA 1.805 54.959 53.050 0.174 0.000 0.856 68 N CB -0.574 37.978 38.487 0.108 0.000 1.023 68 N HN 0.531 nan 8.380 nan 0.000 0.424 69 Q N 0.287 120.156 119.800 0.115 0.000 2.084 69 Q HA -0.120 4.219 4.340 -0.001 0.000 0.202 69 Q C 1.198 177.255 176.000 0.094 0.000 0.978 69 Q CA 1.126 56.981 55.803 0.087 0.000 0.844 69 Q CB -0.038 28.742 28.738 0.071 0.000 0.898 69 Q HN 0.349 nan 8.270 nan 0.000 0.426 70 D N -0.002 120.494 120.400 0.159 0.000 2.117 70 D HA -0.116 4.523 4.640 -0.001 0.000 0.198 70 D C 2.024 178.416 176.300 0.154 0.000 0.982 70 D CA 0.882 54.979 54.000 0.162 0.000 0.828 70 D CB -0.202 40.767 40.800 0.281 0.000 0.967 70 D HN 0.034 nan 8.370 nan 0.000 0.464 71 V N 1.238 121.213 119.914 0.102 0.000 2.295 71 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 71 V C 2.180 178.238 176.094 -0.060 0.000 1.049 71 V CA 1.793 64.040 62.300 -0.087 0.000 1.024 71 V CB -0.447 30.988 31.823 -0.647 0.000 0.648 71 V HN 0.093 nan 8.190 nan 0.000 0.447 72 D N 0.317 120.706 120.400 -0.017 0.000 2.106 72 D HA -0.185 4.454 4.640 -0.001 0.000 0.191 72 D C 2.167 178.462 176.300 -0.008 0.000 0.997 72 D CA 1.866 55.869 54.000 0.004 0.000 0.834 72 D CB -0.216 40.605 40.800 0.034 0.000 0.956 72 D HN 0.376 nan 8.370 nan 0.000 0.448 73 A N 0.506 123.328 122.820 0.003 0.000 1.933 73 A HA -0.009 4.310 4.320 -0.001 0.000 0.218 73 A C 2.373 179.939 177.584 -0.031 0.000 1.175 73 A CA 2.487 54.517 52.037 -0.012 0.000 0.628 73 A CB -0.943 18.054 19.000 -0.006 0.000 0.814 73 A HN 0.314 nan 8.150 nan 0.000 0.444 74 A N -0.475 122.335 122.820 -0.017 0.000 1.858 74 A HA -0.033 4.286 4.320 -0.001 0.000 0.216 74 A C 2.247 179.788 177.584 -0.072 0.000 1.190 74 A CA 1.911 53.935 52.037 -0.021 0.000 0.617 74 A CB -1.076 17.960 19.000 0.062 0.000 0.827 74 A HN 0.419 nan 8.150 nan 0.000 0.443 75 V N 0.222 120.084 119.914 -0.087 0.000 2.287 75 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 75 V C 2.756 178.744 176.094 -0.177 0.000 1.053 75 V CA 2.143 64.343 62.300 -0.167 0.000 1.027 75 V CB -0.858 30.900 31.823 -0.109 0.000 0.646 75 V HN 0.437 nan 8.190 nan 0.000 0.447 76 R N 0.591 121.031 120.500 -0.100 0.000 2.105 76 R HA -0.102 4.238 4.340 -0.001 0.000 0.239 76 R C 2.445 178.694 176.300 -0.085 0.000 1.135 76 R CA 1.502 57.554 56.100 -0.080 0.000 0.967 76 R CB -1.540 28.734 30.300 -0.044 0.000 0.861 76 R HN 0.585 nan 8.270 nan 0.000 0.442 77 G N 1.031 109.783 108.800 -0.081 0.000 2.440 77 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.218 77 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.218 77 G C 1.650 176.497 174.900 -0.089 0.000 1.154 77 G CA 0.685 45.742 45.100 -0.072 0.000 0.767 77 G HN 0.261 nan 8.290 nan 0.000 0.552 78 I N 0.400 120.885 120.570 -0.142 0.000 2.142 78 I HA -0.151 4.018 4.170 -0.001 0.000 0.240 78 I C 2.656 178.679 176.117 -0.157 0.000 1.078 78 I CA 0.890 62.083 61.300 -0.179 0.000 1.343 78 I CB -0.235 37.548 38.000 -0.362 0.000 1.046 78 I HN 0.115 nan 8.210 nan 0.000 0.405 79 L N -0.006 121.107 121.223 -0.184 0.000 2.275 79 L HA -0.141 4.198 4.340 -0.001 0.000 0.215 79 L C 2.636 179.473 176.870 -0.055 0.000 1.119 79 L CA 0.907 55.681 54.840 -0.111 0.000 0.790 79 L CB -0.537 41.461 42.059 -0.103 0.000 0.919 79 L HN 0.208 nan 8.230 nan 0.000 0.443 80 R N 0.258 120.725 120.500 -0.055 0.000 2.153 80 R HA -0.052 4.287 4.340 -0.001 0.000 0.218 80 R C 0.967 177.252 176.300 -0.024 0.000 1.072 80 R CA 0.275 56.355 56.100 -0.034 0.000 0.990 80 R CB 0.120 30.400 30.300 -0.034 0.000 0.889 80 R HN 0.200 nan 8.270 nan 0.000 0.452 81 N N 0.540 119.223 118.700 -0.028 0.000 2.406 81 N HA 0.033 4.772 4.740 -0.001 0.000 0.251 81 N C 0.187 175.695 175.510 -0.005 0.000 1.069 81 N CA 0.201 53.242 53.050 -0.016 0.000 0.947 81 N CB 1.665 40.142 38.487 -0.016 0.000 1.111 81 N HN 0.198 nan 8.380 nan 0.000 0.497 82 A N 4.449 127.269 122.820 -0.000 0.000 2.125 82 A HA -0.112 4.208 4.320 -0.001 0.000 0.219 82 A C 1.889 179.481 177.584 0.013 0.000 1.156 82 A CA 1.278 53.319 52.037 0.007 0.000 0.671 82 A CB -0.001 19.002 19.000 0.005 0.000 0.794 82 A HN 0.724 nan 8.150 nan 0.000 0.459 83 K N -1.006 119.402 120.400 0.012 0.000 2.242 83 K HA 0.264 4.584 4.320 -0.001 0.000 0.200 83 K C 1.546 178.163 176.600 0.027 0.000 1.050 83 K CA 0.393 56.690 56.287 0.017 0.000 0.981 83 K CB -0.021 32.487 32.500 0.013 0.000 0.795 83 K HN 0.437 nan 8.250 nan 0.000 0.477 84 L N 0.921 122.160 121.223 0.026 0.000 2.209 84 L HA -0.015 4.324 4.340 -0.001 0.000 0.207 84 L C 2.473 179.385 176.870 0.070 0.000 1.094 84 L CA 0.677 55.542 54.840 0.041 0.000 0.790 84 L CB -0.218 41.853 42.059 0.020 0.000 0.932 84 L HN 0.099 nan 8.230 nan 0.000 0.447 85 K N 0.865 121.295 120.400 0.050 0.000 2.044 85 K HA -0.196 4.124 4.320 -0.001 0.000 0.210 85 K C -0.522 176.152 176.600 0.124 0.000 1.049 85 K CA 1.760 58.094 56.287 0.077 0.000 0.927 85 K CB -0.766 31.758 32.500 0.040 0.000 0.713 85 K HN 0.151 nan 8.250 nan 0.000 0.443 86 P HA -0.140 nan 4.420 nan 0.000 0.216 86 P C 1.378 178.730 177.300 0.088 0.000 1.150 86 P CA 1.059 64.204 63.100 0.074 0.000 0.837 86 P CB 0.055 31.783 31.700 0.046 0.000 0.786 87 V N -1.350 118.622 119.914 0.097 0.000 2.307 87 V HA -0.268 3.852 4.120 -0.001 0.000 0.245 87 V C 2.338 178.517 176.094 0.142 0.000 1.045 87 V CA 1.736 64.095 62.300 0.099 0.000 1.024 87 V CB -1.541 30.333 31.823 0.084 0.000 0.651 87 V HN 0.024 nan 8.190 nan 0.000 0.449 88 Y N 1.590 121.923 120.300 0.054 0.000 2.128 88 Y HA -0.278 4.270 4.550 -0.003 0.000 0.284 88 Y C 2.382 178.318 175.900 0.059 0.000 1.154 88 Y CA 2.168 60.306 58.100 0.063 0.000 1.149 88 Y CB -0.348 38.140 38.460 0.045 0.000 0.976 88 Y HN 0.295 nan 8.280 nan 0.000 0.505 89 D N -0.782 119.721 120.400 0.172 0.000 2.218 89 D HA -0.159 4.480 4.640 -0.001 0.000 0.204 89 D C 2.369 178.677 176.300 0.013 0.000 0.976 89 D CA 1.499 55.547 54.000 0.081 0.000 0.853 89 D CB -0.420 40.447 40.800 0.112 0.000 0.939 89 D HN 0.500 nan 8.370 nan 0.000 0.481 90 S N -0.584 115.134 115.700 0.030 0.000 2.489 90 S HA -0.008 4.461 4.470 -0.001 0.000 0.228 90 S C 1.014 175.642 174.600 0.046 0.000 0.995 90 S CA -0.044 58.179 58.200 0.037 0.000 0.934 90 S CB -0.172 63.057 63.200 0.048 0.000 0.771 90 S HN 0.101 nan 8.310 nan 0.000 0.522 91 L N 3.022 124.243 121.223 -0.003 0.000 2.399 91 L HA 0.364 4.703 4.340 -0.001 0.000 0.266 91 L C 0.564 177.388 176.870 -0.077 0.000 1.114 91 L CA -0.938 53.903 54.840 0.001 0.000 0.804 91 L CB 0.506 42.535 42.059 -0.050 0.000 1.146 91 L HN 0.372 nan 8.230 nan 0.000 0.451 92 D N 1.262 121.623 120.400 -0.064 0.000 2.371 92 D HA 0.058 4.697 4.640 -0.001 0.000 0.242 92 D C 0.768 176.971 176.300 -0.161 0.000 1.218 92 D CA -0.121 53.819 54.000 -0.101 0.000 0.945 92 D CB 1.383 42.119 40.800 -0.107 0.000 1.137 92 D HN 0.578 nan 8.370 nan 0.000 0.464 93 A N 0.859 123.604 122.820 -0.125 0.000 1.933 93 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 93 A C 2.355 179.850 177.584 -0.147 0.000 1.175 93 A CA 1.378 53.353 52.037 -0.104 0.000 0.628 93 A CB -0.800 18.188 19.000 -0.021 0.000 0.814 93 A HN 0.446 nan 8.150 nan 0.000 0.444 94 V N -0.061 119.699 119.914 -0.256 0.000 2.307 94 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 94 V C 2.593 178.342 176.094 -0.576 0.000 1.045 94 V CA 2.177 64.151 62.300 -0.543 0.000 1.024 94 V CB -0.801 30.561 31.823 -0.769 0.000 0.651 94 V HN 0.527 nan 8.190 nan 0.000 0.449 95 R N -0.307 119.918 120.500 -0.459 0.000 2.115 95 R HA -0.085 4.255 4.340 -0.001 0.000 0.230 95 R C 2.515 178.639 176.300 -0.292 0.000 1.111 95 R CA 1.086 56.927 56.100 -0.431 0.000 0.976 95 R CB -0.330 29.828 30.300 -0.237 0.000 0.870 95 R HN 0.476 nan 8.270 nan 0.000 0.445 96 R N 0.447 120.799 120.500 -0.247 0.000 2.091 96 R HA -0.121 4.219 4.340 -0.001 0.000 0.238 96 R C 2.346 178.626 176.300 -0.034 0.000 1.136 96 R CA 1.488 57.454 56.100 -0.223 0.000 0.959 96 R CB -0.388 29.662 30.300 -0.418 0.000 0.856 96 R HN 0.208 nan 8.270 nan 0.000 0.437 97 A N 1.180 123.941 122.820 -0.099 0.000 1.908 97 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 97 A C 2.372 179.881 177.584 -0.125 0.000 1.181 97 A CA 1.777 53.792 52.037 -0.036 0.000 0.627 97 A CB -0.671 18.397 19.000 0.113 0.000 0.818 97 A HN 0.418 nan 8.150 nan 0.000 0.445 98 A N -0.209 122.394 122.820 -0.363 0.000 1.933 98 A HA 0.154 4.474 4.320 -0.001 0.000 0.218 98 A C 2.500 179.939 177.584 -0.242 0.000 1.175 98 A CA 2.094 53.801 52.037 -0.551 0.000 0.628 98 A CB -0.993 17.142 19.000 -1.441 0.000 0.814 98 A HN 1.068 nan 8.150 nan 0.000 0.444 99 A N 0.076 122.897 122.820 0.003 0.000 1.877 99 A HA -0.113 4.207 4.320 -0.001 0.000 0.216 99 A C 2.105 179.778 177.584 0.149 0.000 1.186 99 A CA 1.609 53.816 52.037 0.283 0.000 0.620 99 A CB -0.647 18.592 19.000 0.399 0.000 0.822 99 A HN 0.501 nan 8.150 nan 0.000 0.443 100 I N -0.032 120.614 120.570 0.126 0.000 2.226 100 I HA -0.194 3.975 4.170 -0.001 0.000 0.245 100 I C 1.589 177.753 176.117 0.079 0.000 1.100 100 I CA 0.486 61.834 61.300 0.081 0.000 1.374 100 I CB -0.567 37.459 38.000 0.044 0.000 1.057 100 I HN 0.392 nan 8.210 nan 0.000 0.413 104 F N 2.279 122.221 119.950 -0.013 0.000 2.095 104 F HA -0.064 4.463 4.527 -0.002 0.000 0.298 104 F C 1.551 177.377 175.800 0.044 0.000 1.104 104 F CA 2.579 60.594 58.000 0.025 0.000 1.232 104 F CB 0.098 39.131 39.000 0.055 0.000 0.987 104 F HN 0.283 nan 8.300 nan 0.000 0.475 108 E N 0.042 120.228 120.200 -0.024 0.000 2.333 108 E HA -0.027 4.323 4.350 -0.001 0.000 0.198 108 E C 1.974 178.577 176.600 0.005 0.000 1.007 108 E CA 1.799 58.191 56.400 -0.014 0.000 0.845 108 E CB 0.091 29.777 29.700 -0.023 0.000 0.766 108 E HN 0.404 nan 8.360 nan 0.000 0.507 109 T N -1.128 113.429 114.554 0.005 0.000 3.040 109 T HA 0.139 4.488 4.350 -0.001 0.000 0.250 109 T C 1.706 176.425 174.700 0.032 0.000 1.058 109 T CA 0.369 62.478 62.100 0.015 0.000 0.988 109 T CB 0.580 69.449 68.868 0.002 0.000 0.993 109 T HN 0.337 nan 8.240 nan 0.000 0.519 110 G N 1.270 110.094 108.800 0.040 0.000 2.511 110 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.217 110 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.217 110 G C 1.329 176.318 174.900 0.148 0.000 1.133 110 G CA 0.363 45.509 45.100 0.076 0.000 0.792 110 G HN 0.482 nan 8.290 nan 0.000 0.539 111 V N 0.984 120.972 119.914 0.123 0.000 3.623 111 V HA 0.191 4.311 4.120 -0.001 0.000 0.271 111 V C 2.893 179.109 176.094 0.203 0.000 1.248 111 V CA 0.717 63.150 62.300 0.223 0.000 1.156 111 V CB -0.170 31.680 31.823 0.044 0.000 0.870 111 V HN 0.381 nan 8.190 nan 0.000 0.453 112 A N 1.651 124.532 122.820 0.102 0.000 1.948 112 A HA -0.152 4.167 4.320 -0.001 0.000 0.220 112 A C 2.302 179.903 177.584 0.028 0.000 1.177 112 A CA 2.053 54.122 52.037 0.053 0.000 0.636 112 A CB -0.970 18.045 19.000 0.024 0.000 0.815 112 A HN 0.572 nan 8.150 nan 0.000 0.449 113 G N -2.545 106.247 108.800 -0.014 0.000 2.679 113 G HA2 0.079 4.038 3.960 -0.001 0.000 0.212 113 G HA3 0.079 4.038 3.960 -0.001 0.000 0.212 113 G C 0.776 175.503 174.900 -0.289 0.000 1.137 113 G CA 0.357 45.357 45.100 -0.167 0.000 0.787 113 G HN 0.458 nan 8.290 nan 0.000 0.534 114 F N 0.895 120.833 119.950 -0.019 0.000 2.645 114 F HA 0.177 4.702 4.527 -0.002 0.000 0.300 114 F C 2.319 178.100 175.800 -0.033 0.000 1.115 114 F CA -0.029 57.954 58.000 -0.028 0.000 1.355 114 F CB 0.109 39.072 39.000 -0.063 0.000 1.026 114 F HN -0.040 nan 8.300 nan 0.000 0.536 115 T N -0.035 114.566 114.554 0.078 0.000 2.649 115 T HA -0.265 4.084 4.350 -0.001 0.000 0.268 115 T C 1.881 176.601 174.700 0.033 0.000 1.036 115 T CA 1.932 64.058 62.100 0.044 0.000 1.157 115 T CB -0.198 68.677 68.868 0.013 0.000 0.861 115 T HN 0.263 nan 8.240 nan 0.000 0.445 116 N N 0.787 119.500 118.700 0.022 0.000 2.188 116 N HA -0.004 4.735 4.740 -0.001 0.000 0.184 116 N C 2.217 177.742 175.510 0.025 0.000 1.018 116 N CA 0.965 54.022 53.050 0.012 0.000 0.858 116 N CB -0.557 37.929 38.487 -0.001 0.000 0.989 116 N HN 0.298 nan 8.380 nan 0.000 0.426 117 S N 1.363 117.106 115.700 0.070 0.000 2.356 117 S HA 0.010 4.480 4.470 -0.001 0.000 0.223 117 S C 2.133 176.726 174.600 -0.011 0.000 1.032 117 S CA 0.672 58.910 58.200 0.063 0.000 1.005 117 S CB -0.333 62.974 63.200 0.179 0.000 0.867 117 S HN 0.242 nan 8.310 nan 0.000 0.449 118 L N 0.899 122.125 121.223 0.006 0.000 2.042 118 L HA -0.105 4.234 4.340 -0.001 0.000 0.210 118 L C 1.862 178.718 176.870 -0.023 0.000 1.076 118 L CA 0.945 55.772 54.840 -0.021 0.000 0.749 118 L CB -0.447 41.621 42.059 0.015 0.000 0.893 118 L HN 0.241 nan 8.230 nan 0.000 0.432 122 Q N 0.965 120.728 119.800 -0.062 0.000 2.170 122 Q HA -0.178 4.162 4.340 -0.001 0.000 0.203 122 Q C 1.618 177.539 176.000 -0.132 0.000 0.976 122 Q CA 1.785 57.555 55.803 -0.054 0.000 0.858 122 Q CB 0.188 28.911 28.738 -0.025 0.000 0.907 122 Q HN 0.485 nan 8.270 nan 0.000 0.433 123 Q N -0.074 119.613 119.800 -0.188 0.000 2.472 123 Q HA -0.022 4.318 4.340 -0.001 0.000 0.208 123 Q C -0.306 175.454 176.000 -0.400 0.000 0.958 123 Q CA 0.378 56.045 55.803 -0.226 0.000 0.932 123 Q CB 0.350 28.980 28.738 -0.181 0.000 1.007 123 Q HN 0.205 nan 8.270 nan 0.000 0.508 124 K N 0.348 120.335 120.400 -0.688 0.000 3.069 124 K HA -0.202 4.118 4.320 -0.001 0.000 0.267 124 K C -0.727 175.067 176.600 -1.343 0.000 1.082 124 K CA 0.514 55.902 56.287 -1.499 0.000 0.782 124 K CB -1.277 30.676 32.500 -0.912 0.000 1.230 124 K HN 0.271 nan 8.250 nan 0.000 0.488 125 R N 0.294 120.333 120.500 -0.768 0.000 3.235 125 R HA 0.080 4.420 4.340 -0.001 0.000 0.232 125 R C 0.696 176.864 176.300 -0.220 0.000 1.475 125 R CA -0.238 55.618 56.100 -0.407 0.000 1.405 125 R CB -0.172 29.997 30.300 -0.218 0.000 1.266 125 R HN 0.301 nan 8.270 nan 0.000 0.650 126 W N 0.659 121.962 121.300 0.006 0.000 2.355 126 W HA -0.148 4.512 4.660 0.000 0.000 0.309 126 W C 1.286 177.819 176.519 0.023 0.000 1.206 126 W CA 0.282 57.639 57.345 0.020 0.000 1.284 126 W CB 0.063 29.542 29.460 0.031 0.000 1.145 126 W HN 0.383 nan 8.180 nan 0.000 0.502 127 D N 0.272 120.808 120.400 0.228 0.000 2.117 127 D HA -0.155 4.484 4.640 -0.001 0.000 0.198 127 D C 1.784 178.137 176.300 0.088 0.000 0.982 127 D CA 1.457 55.539 54.000 0.137 0.000 0.828 127 D CB -0.456 40.401 40.800 0.094 0.000 0.967 127 D HN 0.249 nan 8.370 nan 0.000 0.464 128 E N 0.385 120.617 120.200 0.053 0.000 2.077 128 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 128 E C 2.105 178.726 176.600 0.036 0.000 0.989 128 E CA 1.001 57.415 56.400 0.023 0.000 0.800 128 E CB -0.082 29.611 29.700 -0.012 0.000 0.746 128 E HN 0.208 nan 8.360 nan 0.000 0.452 129 A N 1.544 124.396 122.820 0.053 0.000 1.908 129 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 129 A C 2.406 180.043 177.584 0.089 0.000 1.181 129 A CA 1.837 53.909 52.037 0.059 0.000 0.627 129 A CB -0.769 18.280 19.000 0.081 0.000 0.818 129 A HN 0.305 nan 8.150 nan 0.000 0.445 130 A N -0.604 122.294 122.820 0.130 0.000 1.883 130 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 130 A C 2.252 179.881 177.584 0.076 0.000 1.186 130 A CA 1.910 54.028 52.037 0.135 0.000 0.624 130 A CB -1.049 18.037 19.000 0.144 0.000 0.822 130 A HN 0.425 nan 8.150 nan 0.000 0.444 131 V N 1.139 121.079 119.914 0.044 0.000 2.287 131 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 131 V C 2.508 178.601 176.094 -0.002 0.000 1.053 131 V CA 2.213 64.511 62.300 -0.003 0.000 1.027 131 V CB -0.947 30.875 31.823 -0.001 0.000 0.646 131 V HN 0.751 nan 8.190 nan 0.000 0.447 132 N N 0.067 118.788 118.700 0.036 0.000 2.188 132 N HA -0.125 4.614 4.740 -0.001 0.000 0.184 132 N C 1.900 177.490 175.510 0.132 0.000 1.018 132 N CA 1.315 54.398 53.050 0.056 0.000 0.858 132 N CB -0.051 38.468 38.487 0.053 0.000 0.989 132 N HN 0.426 nan 8.380 nan 0.000 0.426 133 L N 0.814 122.152 121.223 0.191 0.000 2.131 133 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 133 L C 2.464 179.573 176.870 0.399 0.000 1.092 133 L CA 1.198 56.273 54.840 0.393 0.000 0.759 133 L CB -0.329 41.953 42.059 0.372 0.000 0.903 133 L HN 0.178 nan 8.230 nan 0.000 0.435 134 A N -0.578 122.282 122.820 0.067 0.000 2.119 134 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 134 A C 1.291 178.739 177.584 -0.226 0.000 1.153 134 A CA 0.615 52.443 52.037 -0.348 0.000 0.692 134 A CB -0.234 18.277 19.000 -0.816 0.000 0.799 134 A HN 0.257 nan 8.150 nan 0.000 0.458 135 K N 1.860 122.243 120.400 -0.030 0.000 2.502 135 K HA 0.234 4.553 4.320 -0.001 0.000 0.244 135 K C -0.588 176.055 176.600 0.072 0.000 1.249 135 K CA 0.243 56.531 56.287 0.002 0.000 1.193 135 K CB -0.207 32.287 32.500 -0.010 0.000 1.674 135 K HN 0.496 nan 8.250 nan 0.000 0.302 136 S N -1.171 114.624 115.700 0.159 0.000 2.547 136 S HA 0.273 4.743 4.470 -0.001 0.000 0.270 136 S C 0.528 175.280 174.600 0.254 0.000 1.150 136 S CA -1.169 57.154 58.200 0.206 0.000 0.850 136 S CB 1.996 65.466 63.200 0.451 0.000 1.118 136 S HN 0.470 nan 8.310 nan 0.000 0.461 137 R N -0.035 120.586 120.500 0.202 0.000 2.091 137 R HA -0.143 4.196 4.340 -0.001 0.000 0.238 137 R C 1.869 178.347 176.300 0.297 0.000 1.136 137 R CA 2.239 58.459 56.100 0.201 0.000 0.959 137 R CB -0.501 29.891 30.300 0.152 0.000 0.856 137 R HN 0.803 nan 8.270 nan 0.000 0.437 138 W N 0.679 122.117 121.300 0.230 0.000 2.302 138 W HA -0.334 4.326 4.660 0.000 0.000 0.320 138 W C 1.940 178.595 176.519 0.228 0.000 1.241 138 W CA 2.076 59.578 57.345 0.261 0.000 1.264 138 W CB -1.120 28.588 29.460 0.413 0.000 1.154 138 W HN 0.226 nan 8.180 nan 0.000 0.483 139 Y N 1.551 121.809 120.300 -0.071 0.000 2.181 139 Y HA -0.271 4.278 4.550 -0.001 0.000 0.288 139 Y C 2.207 178.001 175.900 -0.176 0.000 1.146 139 Y CA 2.778 60.675 58.100 -0.339 0.000 1.164 139 Y CB -0.985 37.387 38.460 -0.148 0.000 0.982 139 Y HN 0.042 nan 8.280 nan 0.000 0.515 140 N N -0.595 118.153 118.700 0.080 0.000 2.244 140 N HA -0.168 4.572 4.740 -0.001 0.000 0.183 140 N C 1.638 177.103 175.510 -0.074 0.000 1.016 140 N CA 1.378 54.436 53.050 0.012 0.000 0.866 140 N CB -0.057 38.492 38.487 0.104 0.000 0.980 140 N HN 0.383 nan 8.380 nan 0.000 0.430 141 Q N -0.577 119.199 119.800 -0.040 0.000 2.163 141 Q HA 0.063 4.403 4.340 -0.001 0.000 0.198 141 Q C 0.460 176.409 176.000 -0.085 0.000 0.954 141 Q CA 1.024 56.808 55.803 -0.031 0.000 0.851 141 Q CB 0.021 28.785 28.738 0.042 0.000 0.928 141 Q HN 0.419 nan 8.270 nan 0.000 0.459 142 T N -1.513 112.944 114.554 -0.163 0.000 3.401 142 T HA 0.291 4.640 4.350 -0.001 0.000 0.341 142 T C -2.260 172.200 174.700 -0.400 0.000 1.674 142 T CA -1.572 60.407 62.100 -0.202 0.000 1.600 142 T CB 1.326 70.146 68.868 -0.080 0.000 0.974 142 T HN -0.092 nan 8.240 nan 0.000 0.672 143 P HA -0.066 nan 4.420 nan 0.000 0.216 143 P C 1.098 178.117 177.300 -0.469 0.000 1.153 143 P CA 1.018 63.692 63.100 -0.710 0.000 0.844 143 P CB 0.226 31.538 31.700 -0.646 0.000 0.787 144 N N -0.067 118.462 118.700 -0.284 0.000 2.084 144 N HA -0.142 4.597 4.740 -0.001 0.000 0.190 144 N C 2.014 177.423 175.510 -0.168 0.000 1.030 144 N CA 1.027 53.962 53.050 -0.191 0.000 0.849 144 N CB -0.887 37.520 38.487 -0.133 0.000 1.012 144 N HN 0.134 nan 8.380 nan 0.000 0.423 145 R N 0.576 120.990 120.500 -0.143 0.000 2.066 145 R HA 0.024 4.364 4.340 -0.001 0.000 0.232 145 R C 1.920 178.181 176.300 -0.064 0.000 1.131 145 R CA 1.284 57.354 56.100 -0.049 0.000 0.955 145 R CB -0.259 30.070 30.300 0.048 0.000 0.851 145 R HN 0.206 nan 8.270 nan 0.000 0.432 146 A N 1.450 124.073 122.820 -0.329 0.000 1.908 146 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 146 A C 2.022 179.501 177.584 -0.175 0.000 1.181 146 A CA 1.652 53.316 52.037 -0.621 0.000 0.627 146 A CB -0.364 17.868 19.000 -1.279 0.000 0.818 146 A HN 0.340 nan 8.150 nan 0.000 0.445 147 K N -0.693 119.629 120.400 -0.131 0.000 2.063 147 K HA -0.156 4.164 4.320 -0.001 0.000 0.208 147 K C 2.356 178.960 176.600 0.008 0.000 1.048 147 K CA 1.577 57.867 56.287 0.005 0.000 0.928 147 K CB -0.210 32.271 32.500 -0.031 0.000 0.713 147 K HN 0.412 nan 8.250 nan 0.000 0.442 148 R N 0.399 120.866 120.500 -0.054 0.000 2.073 148 R HA -0.108 4.231 4.340 -0.001 0.000 0.234 148 R C 2.352 178.716 176.300 0.107 0.000 1.134 148 R CA 1.386 57.421 56.100 -0.108 0.000 0.952 148 R CB -0.492 29.578 30.300 -0.382 0.000 0.850 148 R HN 0.023 nan 8.270 nan 0.000 0.433 149 V N 1.396 121.446 119.914 0.227 0.000 2.343 149 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 149 V C 2.277 178.540 176.094 0.281 0.000 1.051 149 V CA 1.691 64.169 62.300 0.298 0.000 1.036 149 V CB -0.380 31.744 31.823 0.503 0.000 0.654 149 V HN 0.271 nan 8.190 nan 0.000 0.451 150 I N -0.097 120.684 120.570 0.352 0.000 2.226 150 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 150 I C 2.548 178.800 176.117 0.224 0.000 1.100 150 I CA 1.814 63.335 61.300 0.368 0.000 1.374 150 I CB -0.604 37.572 38.000 0.294 0.000 1.057 150 I HN 0.294 nan 8.210 nan 0.000 0.413 151 T N 0.059 114.689 114.554 0.126 0.000 2.759 151 T HA -0.168 4.182 4.350 -0.001 0.000 0.269 151 T C 1.874 176.571 174.700 -0.004 0.000 1.042 151 T CA 2.006 64.140 62.100 0.056 0.000 1.140 151 T CB -0.314 68.569 68.868 0.026 0.000 0.864 151 T HN 0.404 nan 8.240 nan 0.000 0.455 152 T N 1.539 116.076 114.554 -0.029 0.000 2.746 152 T HA -0.029 4.320 4.350 -0.001 0.000 0.267 152 T C 1.545 176.055 174.700 -0.317 0.000 1.039 152 T CA 0.962 62.934 62.100 -0.215 0.000 1.142 152 T CB -0.456 68.260 68.868 -0.255 0.000 0.866 152 T HN 0.275 nan 8.240 nan 0.000 0.444 153 F N 1.265 121.138 119.950 -0.130 0.000 2.186 153 F HA 0.110 4.637 4.527 -0.000 0.000 0.299 153 F C 2.552 178.194 175.800 -0.263 0.000 1.090 153 F CA 0.537 58.426 58.000 -0.184 0.000 1.307 153 F CB -0.371 38.630 39.000 0.002 0.000 1.019 153 F HN -0.014 nan 8.300 nan 0.000 0.489 154 R N -0.073 120.468 120.500 0.068 0.000 2.073 154 R HA -0.126 4.214 4.340 -0.001 0.000 0.229 154 R C 2.053 178.265 176.300 -0.146 0.000 1.120 154 R CA 2.007 58.137 56.100 0.049 0.000 0.967 154 R CB -0.312 30.046 30.300 0.096 0.000 0.862 154 R HN 0.398 nan 8.270 nan 0.000 0.436 155 T N -4.623 109.810 114.554 -0.203 0.000 3.000 155 T HA 0.200 4.549 4.350 -0.001 0.000 0.248 155 T C 1.261 175.759 174.700 -0.335 0.000 1.034 155 T CA 0.497 62.468 62.100 -0.215 0.000 1.060 155 T CB 0.634 69.428 68.868 -0.123 0.000 0.983 155 T HN 0.359 nan 8.240 nan 0.000 0.482 156 G N 2.030 110.562 108.800 -0.447 0.000 2.198 156 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.260 156 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.260 156 G C 0.218 174.863 174.900 -0.425 0.000 1.025 156 G CA 0.832 45.641 45.100 -0.486 0.000 0.769 156 G HN 1.262 nan 8.290 nan 0.000 0.507 157 T N -4.583 109.744 114.554 -0.378 0.000 2.926 157 T HA 0.587 4.936 4.350 -0.001 0.000 0.289 157 T C 0.445 174.939 174.700 -0.343 0.000 1.054 157 T CA -0.584 61.332 62.100 -0.307 0.000 1.015 157 T CB 1.395 70.197 68.868 -0.111 0.000 1.167 157 T HN 0.291 nan 8.240 nan 0.000 0.526 158 W N 0.246 121.542 121.300 -0.007 0.000 3.400 158 W HA 0.250 4.910 4.660 -0.000 0.000 0.347 158 W C 0.839 177.416 176.519 0.097 0.000 1.218 158 W CA -0.582 56.794 57.345 0.052 0.000 1.837 158 W CB 0.019 29.491 29.460 0.019 0.000 1.067 158 W HN 0.742 nan 8.180 nan 0.000 0.701 159 D N 0.858 121.379 120.400 0.200 0.000 2.190 159 D HA -0.211 4.428 4.640 -0.001 0.000 0.200 159 D C 2.230 178.594 176.300 0.106 0.000 0.992 159 D CA 1.674 55.751 54.000 0.128 0.000 0.854 159 D CB -0.428 40.404 40.800 0.055 0.000 0.936 159 D HN 0.174 nan 8.370 nan 0.000 0.462 160 A N -0.805 122.076 122.820 0.102 0.000 2.168 160 A HA -0.110 4.210 4.320 -0.001 0.000 0.215 160 A C 1.035 178.490 177.584 -0.214 0.000 1.152 160 A CA 0.692 52.688 52.037 -0.068 0.000 0.716 160 A CB -0.456 18.460 19.000 -0.140 0.000 0.794 160 A HN 0.289 nan 8.150 nan 0.000 0.465 161 Y N -1.129 119.239 120.300 0.113 0.000 2.531 161 Y HA 0.310 4.859 4.550 -0.001 0.000 0.249 161 Y C 1.016 176.943 175.900 0.044 0.000 1.168 161 Y CA -0.483 57.668 58.100 0.085 0.000 1.226 161 Y CB 0.209 38.744 38.460 0.124 0.000 1.177 161 Y HN 0.064 nan 8.280 nan 0.000 0.527 162 K N 0.000 120.486 120.400 0.143 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.340 56.287 0.088 0.000 0.838 162 K CB 0.000 32.546 32.500 0.077 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543