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 2f0g_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMI ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNTHEQHLR KSEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.031 176.870 0.268 0.000 1.165 7 L CA 0.000 54.965 54.840 0.208 0.000 0.813 7 L CB 0.000 42.169 42.059 0.183 0.000 0.961 8 H N -1.157 117.989 119.070 0.125 0.000 3.046 8 H HA 0.593 5.145 4.556 -0.007 0.000 0.361 8 H C -1.872 173.521 175.328 0.109 0.000 1.235 8 H CA -1.115 54.986 56.048 0.090 0.000 1.146 8 H CB 1.921 31.730 29.762 0.079 0.000 1.859 8 H HN 0.378 nan 8.280 nan 0.000 0.548 9 K N 2.237 122.590 120.400 -0.077 0.000 2.201 9 K HA 0.276 4.594 4.320 -0.003 0.000 0.278 9 K C -0.767 175.775 176.600 -0.096 0.000 1.027 9 K CA -0.583 55.628 56.287 -0.127 0.000 0.909 9 K CB 1.605 34.006 32.500 -0.165 0.000 1.062 9 K HN 0.622 nan 8.250 nan 0.000 0.465 10 E N 3.112 123.273 120.200 -0.065 0.000 2.244 10 E HA 0.328 4.677 4.350 -0.003 0.000 0.266 10 E C -2.518 174.126 176.600 0.073 0.000 0.914 10 E CA -2.327 54.106 56.400 0.055 0.000 0.794 10 E CB 1.679 31.499 29.700 0.200 0.000 1.210 10 E HN 0.313 nan 8.360 nan 0.000 0.414 11 P HA 0.292 nan 4.420 nan 0.000 0.278 11 P C -1.349 176.013 177.300 0.104 0.000 1.238 11 P CA -0.248 62.887 63.100 0.059 0.000 0.794 11 P CB 1.290 33.014 31.700 0.039 0.000 0.955 12 A N 1.688 124.548 122.820 0.067 0.000 2.569 12 A HA 0.807 5.125 4.320 -0.003 0.000 0.290 12 A C -0.965 176.646 177.584 0.044 0.000 1.136 12 A CA -0.450 51.640 52.037 0.089 0.000 0.710 12 A CB 1.137 20.159 19.000 0.036 0.000 1.303 12 A HN 0.417 nan 8.150 nan 0.000 0.413 13 T N 1.016 115.605 114.554 0.058 0.000 2.861 13 T HA 0.494 4.842 4.350 -0.003 0.000 0.287 13 T C -0.491 174.232 174.700 0.038 0.000 1.003 13 T CA -0.373 61.749 62.100 0.038 0.000 0.977 13 T CB 1.226 70.118 68.868 0.039 0.000 0.996 13 T HN 0.812 nan 8.240 nan 0.000 0.448 14 L N 3.611 124.847 121.223 0.021 0.000 2.485 14 L HA 0.338 4.677 4.340 -0.003 0.000 0.275 14 L C 0.289 177.180 176.870 0.036 0.000 1.207 14 L CA 0.700 55.554 54.840 0.023 0.000 0.855 14 L CB -0.087 41.978 42.059 0.009 0.000 1.114 14 L HN 0.776 nan 8.230 nan 0.000 0.485 15 I N 1.804 122.402 120.570 0.046 0.000 3.518 15 I HA 0.240 4.408 4.170 -0.003 0.000 0.260 15 I C 0.147 176.285 176.117 0.036 0.000 1.148 15 I CA -0.172 61.156 61.300 0.046 0.000 1.440 15 I CB 0.208 38.245 38.000 0.060 0.000 1.485 15 I HN 0.569 nan 8.210 nan 0.000 0.456 16 K N 1.166 121.590 120.400 0.041 0.000 2.550 16 K HA 0.618 4.937 4.320 -0.003 0.000 0.252 16 K C -1.472 175.148 176.600 0.033 0.000 0.943 16 K CA -0.559 55.748 56.287 0.032 0.000 0.806 16 K CB 2.111 34.629 32.500 0.031 0.000 1.289 16 K HN 0.091 nan 8.250 nan 0.000 0.435 17 A N 4.276 127.111 122.820 0.025 0.000 2.363 17 A HA 0.424 4.742 4.320 -0.003 0.000 0.270 17 A C 0.399 178.000 177.584 0.027 0.000 1.121 17 A CA -0.342 51.712 52.037 0.027 0.000 0.800 17 A CB 0.073 19.085 19.000 0.021 0.000 1.052 17 A HN 0.834 nan 8.150 nan 0.000 0.493 18 I N -0.001 120.587 120.570 0.030 0.000 3.718 18 I HA 0.196 4.364 4.170 -0.003 0.000 0.297 18 I C 0.173 176.304 176.117 0.023 0.000 1.220 18 I CA 0.543 61.857 61.300 0.024 0.000 1.381 18 I CB 0.469 38.483 38.000 0.022 0.000 1.238 18 I HN 0.634 nan 8.210 nan 0.000 0.448 19 D N -1.702 118.716 120.400 0.030 0.000 2.713 19 D HA 0.272 4.910 4.640 -0.003 0.000 0.306 19 D C 0.597 176.923 176.300 0.043 0.000 1.299 19 D CA 0.117 54.136 54.000 0.032 0.000 0.823 19 D CB 1.044 41.860 40.800 0.026 0.000 1.353 19 D HN -0.061 nan 8.370 nan 0.000 0.447 20 G N -0.246 108.582 108.800 0.046 0.000 2.448 20 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.219 20 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.219 20 G C 0.742 175.673 174.900 0.051 0.000 1.127 20 G CA 1.563 46.696 45.100 0.056 0.000 0.766 20 G HN 0.558 nan 8.290 nan 0.000 0.552 21 D N -1.538 118.887 120.400 0.042 0.000 2.433 21 D HA 0.122 4.761 4.640 -0.003 0.000 0.211 21 D C 0.334 176.660 176.300 0.044 0.000 1.114 21 D CA 0.052 54.077 54.000 0.042 0.000 0.837 21 D CB 0.082 40.907 40.800 0.040 0.000 0.984 21 D HN 0.035 nan 8.370 nan 0.000 0.505 22 T N 0.341 114.921 114.554 0.043 0.000 2.881 22 T HA 0.552 4.901 4.350 -0.003 0.000 0.290 22 T C -1.224 173.510 174.700 0.057 0.000 1.000 22 T CA -0.703 61.427 62.100 0.050 0.000 0.978 22 T CB 2.494 71.379 68.868 0.028 0.000 0.997 22 T HN -0.017 nan 8.240 nan 0.000 0.443 23 V N 2.713 122.678 119.914 0.084 0.000 2.925 23 V HA 0.683 4.802 4.120 -0.003 0.000 0.311 23 V C -1.258 174.914 176.094 0.130 0.000 1.104 23 V CA -0.978 61.370 62.300 0.081 0.000 0.954 23 V CB 2.205 34.059 31.823 0.051 0.000 1.022 23 V HN 0.799 nan 8.190 nan 0.000 0.427 24 K N 4.285 124.749 120.400 0.105 0.000 2.234 24 K HA 0.665 4.983 4.320 -0.003 0.000 0.277 24 K C -1.625 175.059 176.600 0.140 0.000 1.038 24 K CA -0.533 55.831 56.287 0.128 0.000 0.888 24 K CB 1.185 33.734 32.500 0.081 0.000 1.091 24 K HN 0.501 nan 8.250 nan 0.000 0.467 25 L N 3.592 124.948 121.223 0.221 0.000 2.354 25 L HA 0.478 4.816 4.340 -0.003 0.000 0.264 25 L C -0.637 176.371 176.870 0.230 0.000 1.008 25 L CA -0.785 54.170 54.840 0.193 0.000 0.819 25 L CB 1.606 43.756 42.059 0.152 0.000 1.339 25 L HN 0.667 nan 8.230 nan 0.000 0.420 26 M N 3.079 122.784 119.600 0.175 0.000 2.105 26 M HA 0.316 4.794 4.480 -0.003 0.000 0.350 26 M C -1.715 174.741 176.300 0.259 0.000 1.308 26 M CA 0.058 55.467 55.300 0.182 0.000 1.108 26 M CB 0.170 32.835 32.600 0.108 0.000 1.622 26 M HN 0.381 nan 8.290 nan 0.000 0.468 27 Y N 5.114 125.512 120.300 0.163 0.000 2.338 27 Y HA 0.389 4.935 4.550 -0.006 0.000 0.333 27 Y C -0.238 175.751 175.900 0.148 0.000 0.968 27 Y CA -0.841 57.370 58.100 0.185 0.000 1.123 27 Y CB 1.036 39.707 38.460 0.351 0.000 1.165 27 Y HN 0.785 nan 8.280 nan 0.000 0.452 28 K N 4.933 125.123 120.400 -0.351 0.000 3.071 28 K HA -0.252 4.066 4.320 -0.003 0.000 0.262 28 K C 0.889 177.429 176.600 -0.100 0.000 0.977 28 K CA 1.110 57.212 56.287 -0.308 0.000 0.721 28 K CB -1.742 30.465 32.500 -0.490 0.000 1.293 28 K HN 1.422 nan 8.250 nan 0.000 0.475 29 G N -0.243 108.541 108.800 -0.028 0.000 2.225 29 G HA2 -0.365 3.593 3.960 -0.003 0.000 0.254 29 G HA3 -0.365 3.593 3.960 -0.003 0.000 0.254 29 G C -0.084 174.840 174.900 0.041 0.000 0.988 29 G CA 0.836 45.941 45.100 0.009 0.000 0.625 29 G HN 0.587 nan 8.290 nan 0.000 0.527 30 Q N 0.393 120.237 119.800 0.073 0.000 2.377 30 Q HA 0.754 5.092 4.340 -0.003 0.000 0.271 30 Q C -2.939 173.141 176.000 0.134 0.000 1.077 30 Q CA -2.637 53.220 55.803 0.090 0.000 0.820 30 Q CB 2.462 31.250 28.738 0.083 0.000 1.347 30 Q HN 0.218 nan 8.270 nan 0.000 0.444 31 P HA 0.109 nan 4.420 nan 0.000 0.271 31 P C -1.048 176.319 177.300 0.111 0.000 1.216 31 P CA 0.087 63.254 63.100 0.112 0.000 0.771 31 P CB 0.636 32.381 31.700 0.075 0.000 0.864 32 M N 1.309 120.989 119.600 0.133 0.000 2.365 32 M HA 0.203 4.682 4.480 -0.003 0.000 0.287 32 M C -0.900 175.422 176.300 0.036 0.000 1.154 32 M CA -0.334 54.992 55.300 0.044 0.000 0.941 32 M CB 2.659 35.273 32.600 0.023 0.000 1.704 32 M HN 0.128 nan 8.290 nan 0.000 0.479 33 T N 3.570 118.087 114.554 -0.062 0.000 2.780 33 T HA 0.519 4.868 4.350 -0.003 0.000 0.294 33 T C -0.958 173.643 174.700 -0.164 0.000 0.949 33 T CA 0.131 62.217 62.100 -0.023 0.000 1.074 33 T CB 0.063 68.922 68.868 -0.015 0.000 0.910 33 T HN 0.267 nan 8.240 nan 0.000 0.501 34 F N 2.156 122.097 119.950 -0.015 0.000 2.469 34 F HA 0.589 5.115 4.527 -0.001 0.000 0.332 34 F C 0.474 176.254 175.800 -0.034 0.000 1.103 34 F CA -1.199 56.774 58.000 -0.044 0.000 0.979 34 F CB 1.595 40.535 39.000 -0.099 0.000 1.137 34 F HN 0.279 nan 8.300 nan 0.000 0.463 35 R N 3.474 124.049 120.500 0.125 0.000 2.312 35 R HA 0.515 4.853 4.340 -0.003 0.000 0.311 35 R C -1.438 174.903 176.300 0.068 0.000 1.004 35 R CA -0.387 55.760 56.100 0.078 0.000 0.902 35 R CB 0.505 30.837 30.300 0.053 0.000 1.073 35 R HN 0.723 nan 8.270 nan 0.000 0.457 36 L N 5.803 127.053 121.223 0.045 0.000 2.418 36 L HA 0.194 4.533 4.340 -0.003 0.000 0.274 36 L C 0.348 177.218 176.870 -0.000 0.000 1.135 36 L CA -0.278 54.569 54.840 0.011 0.000 0.870 36 L CB 0.374 42.447 42.059 0.023 0.000 1.154 36 L HN 0.531 nan 8.230 nan 0.000 0.462 37 L N 5.396 126.568 121.223 -0.084 0.000 2.514 37 L HA -0.042 4.296 4.340 -0.003 0.000 0.280 37 L C 1.062 177.961 176.870 0.049 0.000 1.223 37 L CA 0.253 55.033 54.840 -0.099 0.000 0.864 37 L CB 0.355 42.143 42.059 -0.452 0.000 1.118 37 L HN 0.684 nan 8.230 nan 0.000 0.494 38 L N 1.761 123.042 121.223 0.096 0.000 4.937 38 L HA -0.180 4.158 4.340 -0.003 0.000 0.422 38 L C -0.298 176.638 176.870 0.111 0.000 1.059 38 L CA 0.366 55.286 54.840 0.133 0.000 1.111 38 L CB -1.838 40.347 42.059 0.210 0.000 2.033 38 L HN 0.555 nan 8.230 nan 0.000 0.708 39 V N -3.936 116.034 119.914 0.094 0.000 2.789 39 V HA 0.798 4.916 4.120 -0.003 0.000 0.311 39 V C -0.598 175.536 176.094 0.066 0.000 1.073 39 V CA -0.705 61.640 62.300 0.075 0.000 0.921 39 V CB 2.669 34.529 31.823 0.061 0.000 1.009 39 V HN 0.072 nan 8.190 nan 0.000 0.426 40 D N 3.389 123.822 120.400 0.055 0.000 2.381 40 D HA 0.542 5.180 4.640 -0.003 0.000 0.235 40 D C 0.316 176.621 176.300 0.008 0.000 1.068 40 D CA 0.093 54.120 54.000 0.044 0.000 0.832 40 D CB 2.004 42.837 40.800 0.054 0.000 1.101 40 D HN 1.001 nan 8.370 nan 0.000 0.515 41 T N -0.593 113.965 114.554 0.007 0.000 2.927 41 T HA 0.662 5.010 4.350 -0.003 0.000 0.281 41 T C -2.505 172.183 174.700 -0.019 0.000 0.998 41 T CA -2.006 60.082 62.100 -0.020 0.000 1.019 41 T CB 1.462 70.326 68.868 -0.007 0.000 1.061 41 T HN -0.055 nan 8.240 nan 0.000 0.518 42 P HA 0.424 nan 4.420 nan 0.000 0.272 42 P C -0.543 176.753 177.300 -0.006 0.000 1.223 42 P CA -0.332 62.746 63.100 -0.035 0.000 0.784 42 P CB 0.379 32.068 31.700 -0.020 0.000 0.923 43 E N -0.312 119.884 120.200 -0.008 0.000 2.214 43 E HA 0.307 4.655 4.350 -0.003 0.000 0.274 43 E C 0.840 177.458 176.600 0.030 0.000 0.977 43 E CA -0.222 56.203 56.400 0.042 0.000 0.827 43 E CB 0.765 30.549 29.700 0.140 0.000 1.130 43 E HN 0.470 nan 8.360 nan 0.000 0.394 44 T N -0.294 114.282 114.554 0.037 0.000 3.023 44 T HA 0.068 4.416 4.350 -0.003 0.000 0.249 44 T C 0.377 175.097 174.700 0.034 0.000 1.050 44 T CA -0.049 62.066 62.100 0.026 0.000 1.088 44 T CB 0.089 68.968 68.868 0.018 0.000 0.946 44 T HN 0.393 nan 8.240 nan 0.000 0.480 45 K N 1.326 121.751 120.400 0.041 0.000 2.800 45 K HA 0.281 4.599 4.320 -0.003 0.000 0.185 45 K C -0.778 175.847 176.600 0.042 0.000 1.082 45 K CA -0.697 55.607 56.287 0.028 0.000 0.978 45 K CB 0.197 32.697 32.500 0.001 0.000 1.364 45 K HN 0.367 nan 8.250 nan 0.000 0.592 46 H N 2.391 121.446 119.070 -0.026 0.000 2.646 46 H HA 0.104 4.658 4.556 -0.003 0.000 0.325 46 H C -1.702 173.609 175.328 -0.029 0.000 1.075 46 H CA -1.546 54.486 56.048 -0.027 0.000 1.421 46 H CB 1.677 31.427 29.762 -0.020 0.000 1.461 46 H HN 0.153 nan 8.280 nan 0.000 0.525 47 P HA -0.172 nan 4.420 nan 0.000 0.217 47 P C 0.386 177.568 177.300 -0.196 0.000 1.148 47 P CA 1.650 64.550 63.100 -0.333 0.000 0.834 47 P CB 0.504 31.966 31.700 -0.396 0.000 0.783 48 K N -2.272 118.032 120.400 -0.159 0.000 2.410 48 K HA 0.125 4.443 4.320 -0.003 0.000 0.204 48 K C 1.785 178.486 176.600 0.169 0.000 1.268 48 K CA 0.280 56.600 56.287 0.055 0.000 0.896 48 K CB -0.527 32.025 32.500 0.087 0.000 1.401 48 K HN -0.213 nan 8.250 nan 0.000 0.479 49 K N 0.152 120.796 120.400 0.406 0.000 1.987 49 K HA 0.010 4.329 4.320 -0.003 0.000 0.222 49 K C 1.177 177.837 176.600 0.101 0.000 1.029 49 K CA 2.168 58.553 56.287 0.163 0.000 1.011 49 K CB -0.519 31.984 32.500 0.004 0.000 0.769 49 K HN 0.293 nan 8.250 nan 0.000 0.444 50 G N -1.350 107.509 108.800 0.099 0.000 2.229 50 G HA2 -0.005 3.953 3.960 -0.003 0.000 0.089 50 G HA3 -0.005 3.953 3.960 -0.003 0.000 0.089 50 G C -1.347 173.579 174.900 0.043 0.000 0.832 50 G CA -0.074 45.060 45.100 0.057 0.000 1.234 50 G HN 0.145 nan 8.290 nan 0.000 0.466 51 V N 3.352 123.271 119.914 0.007 0.000 2.217 51 V HA 0.372 4.490 4.120 -0.003 0.000 0.264 51 V C 0.075 176.148 176.094 -0.036 0.000 1.107 51 V CA -0.457 61.838 62.300 -0.009 0.000 0.913 51 V CB 0.081 31.895 31.823 -0.015 0.000 1.153 51 V HN 0.559 nan 8.190 nan 0.000 0.469 52 E N 2.445 122.615 120.200 -0.051 0.000 2.391 52 E HA 0.244 4.593 4.350 -0.003 0.000 0.255 52 E C -0.024 176.532 176.600 -0.073 0.000 1.187 52 E CA -0.713 55.639 56.400 -0.079 0.000 0.941 52 E CB 1.245 30.874 29.700 -0.118 0.000 1.010 52 E HN 0.390 nan 8.360 nan 0.000 0.458 53 K N 0.969 121.314 120.400 -0.092 0.000 2.383 53 K HA -0.038 4.280 4.320 -0.003 0.000 0.286 53 K C -0.939 175.620 176.600 -0.067 0.000 1.051 53 K CA 0.148 56.339 56.287 -0.161 0.000 0.974 53 K CB 0.034 32.414 32.500 -0.199 0.000 0.968 53 K HN 0.571 nan 8.250 nan 0.000 0.475 54 Y N 0.469 120.722 120.300 -0.078 0.000 4.936 54 Y HA -0.275 4.274 4.550 -0.002 0.000 0.266 54 Y C 1.353 177.211 175.900 -0.070 0.000 0.909 54 Y CA 1.014 59.064 58.100 -0.083 0.000 1.828 54 Y CB -1.986 36.400 38.460 -0.124 0.000 1.283 54 Y HN 0.895 nan 8.280 nan 0.000 0.511 55 G N 0.190 109.018 108.800 0.047 0.000 2.459 55 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.217 55 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.217 55 G C -0.502 174.417 174.900 0.032 0.000 1.183 55 G CA 1.664 46.779 45.100 0.025 0.000 0.776 55 G HN 0.396 nan 8.290 nan 0.000 0.552 56 P HA -0.053 nan 4.420 nan 0.000 0.218 56 P C 1.704 179.035 177.300 0.052 0.000 1.149 56 P CA 1.330 64.445 63.100 0.025 0.000 0.817 56 P CB 0.047 31.748 31.700 0.003 0.000 0.785 57 E N -0.210 120.034 120.200 0.074 0.000 2.158 57 E HA -0.030 4.318 4.350 -0.003 0.000 0.191 57 E C 2.009 178.677 176.600 0.112 0.000 0.982 57 E CA 1.134 57.598 56.400 0.107 0.000 0.823 57 E CB -1.285 28.504 29.700 0.149 0.000 0.766 57 E HN 0.168 nan 8.360 nan 0.000 0.468 58 A N 1.669 124.535 122.820 0.077 0.000 1.933 58 A HA -0.151 4.167 4.320 -0.003 0.000 0.218 58 A C 2.437 180.086 177.584 0.108 0.000 1.175 58 A CA 1.951 54.020 52.037 0.052 0.000 0.628 58 A CB -0.595 18.409 19.000 0.006 0.000 0.814 58 A HN 0.288 nan 8.150 nan 0.000 0.444 59 S N -0.508 115.242 115.700 0.084 0.000 2.387 59 S HA 0.054 4.522 4.470 -0.003 0.000 0.226 59 S C 2.118 176.772 174.600 0.089 0.000 1.026 59 S CA 1.359 59.605 58.200 0.077 0.000 0.972 59 S CB -0.404 62.826 63.200 0.050 0.000 0.814 59 S HN 0.771 nan 8.310 nan 0.000 0.477 60 A N 0.305 123.183 122.820 0.096 0.000 1.969 60 A HA 0.085 4.404 4.320 -0.003 0.000 0.218 60 A C 1.903 179.554 177.584 0.111 0.000 1.169 60 A CA 1.188 53.275 52.037 0.084 0.000 0.635 60 A CB -0.915 18.129 19.000 0.074 0.000 0.810 60 A HN 0.659 nan 8.150 nan 0.000 0.445 61 F N 1.309 121.264 119.950 0.009 0.000 2.113 61 F HA -0.132 4.393 4.527 -0.004 0.000 0.297 61 F C 2.474 178.274 175.800 -0.000 0.000 1.103 61 F CA 2.261 60.264 58.000 0.004 0.000 1.248 61 F CB -0.652 38.350 39.000 0.003 0.000 0.999 61 F HN 0.196 nan 8.300 nan 0.000 0.475 62 T N 0.632 115.338 114.554 0.254 0.000 2.684 62 T HA -0.269 4.079 4.350 -0.003 0.000 0.267 62 T C 1.943 176.652 174.700 0.015 0.000 1.036 62 T CA 1.886 64.064 62.100 0.130 0.000 1.148 62 T CB -0.358 68.582 68.868 0.121 0.000 0.863 62 T HN 0.274 nan 8.240 nan 0.000 0.436 63 K N 0.815 121.227 120.400 0.020 0.000 1.991 63 K HA -0.173 4.145 4.320 -0.003 0.000 0.212 63 K C 2.259 178.834 176.600 -0.042 0.000 1.049 63 K CA 1.423 57.707 56.287 -0.004 0.000 0.932 63 K CB -0.048 32.459 32.500 0.011 0.000 0.717 63 K HN -0.042 nan 8.250 nan 0.000 0.441 64 K N 0.721 121.079 120.400 -0.070 0.000 2.032 64 K HA -0.122 4.197 4.320 -0.003 0.000 0.209 64 K C 2.046 178.558 176.600 -0.147 0.000 1.048 64 K CA 1.967 58.191 56.287 -0.105 0.000 0.927 64 K CB -0.316 32.106 32.500 -0.129 0.000 0.712 64 K HN 0.334 nan 8.250 nan 0.000 0.441 65 M N -0.418 119.043 119.600 -0.232 0.000 2.159 65 M HA -0.107 4.371 4.480 -0.003 0.000 0.263 65 M C 1.602 177.829 176.300 -0.122 0.000 1.063 65 M CA 1.634 56.792 55.300 -0.237 0.000 1.110 65 M CB 0.028 32.414 32.600 -0.357 0.000 1.374 65 M HN 0.088 nan 8.290 nan 0.000 0.411 66 I N -0.378 120.141 120.570 -0.086 0.000 2.585 66 I HA -0.155 4.014 4.170 -0.003 0.000 0.254 66 I C 1.988 178.081 176.117 -0.041 0.000 1.129 66 I CA 0.765 62.033 61.300 -0.052 0.000 1.455 66 I CB -0.322 37.656 38.000 -0.036 0.000 1.111 66 I HN 0.289 nan 8.210 nan 0.000 0.433 67 E N 1.025 121.200 120.200 -0.041 0.000 2.204 67 E HA -0.193 4.156 4.350 -0.003 0.000 0.195 67 E C 0.975 177.556 176.600 -0.032 0.000 0.990 67 E CA 1.118 57.501 56.400 -0.029 0.000 0.821 67 E CB -0.262 29.423 29.700 -0.025 0.000 0.750 67 E HN 0.585 nan 8.360 nan 0.000 0.477 68 N N 0.080 118.753 118.700 -0.046 0.000 2.314 68 N HA 0.129 4.867 4.740 -0.003 0.000 0.200 68 N C -0.411 175.077 175.510 -0.036 0.000 1.135 68 N CA -0.400 52.625 53.050 -0.042 0.000 0.835 68 N CB 0.771 39.225 38.487 -0.056 0.000 0.989 68 N HN 0.005 nan 8.380 nan 0.000 0.478 69 A N 0.654 123.454 122.820 -0.032 0.000 2.302 69 A HA 0.269 4.587 4.320 -0.003 0.000 0.285 69 A C 0.964 178.539 177.584 -0.014 0.000 1.105 69 A CA -0.501 51.522 52.037 -0.023 0.000 0.816 69 A CB 0.851 19.838 19.000 -0.021 0.000 1.067 69 A HN 0.127 nan 8.150 nan 0.000 0.489 70 K N 0.484 120.878 120.400 -0.010 0.000 2.076 70 K HA 0.010 4.328 4.320 -0.003 0.000 0.204 70 K C -0.075 176.523 176.600 -0.002 0.000 1.051 70 K CA 1.063 57.346 56.287 -0.006 0.000 0.949 70 K CB 0.002 32.499 32.500 -0.005 0.000 0.726 70 K HN 0.552 nan 8.250 nan 0.000 0.443 71 K N 1.212 121.611 120.400 -0.001 0.000 2.463 71 K HA 0.330 4.649 4.320 -0.003 0.000 0.255 71 K C -1.144 175.460 176.600 0.007 0.000 0.942 71 K CA -0.456 55.833 56.287 0.003 0.000 0.814 71 K CB 1.829 34.330 32.500 0.002 0.000 1.122 71 K HN -0.125 nan 8.250 nan 0.000 0.425 72 I N 2.842 123.413 120.570 0.003 0.000 2.412 72 I HA 0.360 4.529 4.170 -0.003 0.000 0.296 72 I C -0.058 176.059 176.117 -0.001 0.000 0.987 72 I CA -0.652 60.647 61.300 -0.001 0.000 1.180 72 I CB 1.529 39.513 38.000 -0.027 0.000 1.340 72 I HN 0.636 nan 8.210 nan 0.000 0.455 73 E N 4.152 124.364 120.200 0.020 0.000 2.317 73 E HA 0.625 4.974 4.350 -0.003 0.000 0.270 73 E C -1.074 175.518 176.600 -0.012 0.000 0.885 73 E CA -0.871 55.534 56.400 0.008 0.000 0.760 73 E CB 3.211 32.911 29.700 -0.001 0.000 1.227 73 E HN 0.429 nan 8.360 nan 0.000 0.434 74 V N -0.958 118.886 119.914 -0.117 0.000 2.513 74 V HA 0.593 4.711 4.120 -0.003 0.000 0.299 74 V C -0.455 175.525 176.094 -0.189 0.000 1.035 74 V CA -0.672 61.444 62.300 -0.306 0.000 0.889 74 V CB 1.653 33.022 31.823 -0.757 0.000 0.988 74 V HN 0.789 nan 8.190 nan 0.000 0.440 75 E N 3.315 123.456 120.200 -0.099 0.000 2.220 75 E HA 0.499 4.847 4.350 -0.003 0.000 0.256 75 E C -1.541 175.079 176.600 0.034 0.000 0.881 75 E CA -0.657 55.790 56.400 0.078 0.000 0.766 75 E CB 1.217 31.177 29.700 0.433 0.000 1.187 75 E HN 0.674 nan 8.360 nan 0.000 0.419 76 F N 2.107 122.114 119.950 0.095 0.000 2.406 76 F HA 0.182 4.706 4.527 -0.006 0.000 0.327 76 F C 1.299 177.175 175.800 0.127 0.000 1.153 76 F CA -0.033 58.010 58.000 0.070 0.000 1.218 76 F CB 0.620 39.656 39.000 0.059 0.000 1.215 76 F HN 0.475 nan 8.300 nan 0.000 0.570 77 D N 0.585 121.146 120.400 0.269 0.000 2.469 77 D HA 0.143 4.781 4.640 -0.003 0.000 0.278 77 D C 0.791 177.196 176.300 0.175 0.000 1.231 77 D CA -0.183 53.951 54.000 0.224 0.000 1.075 77 D CB 0.893 41.784 40.800 0.151 0.000 1.121 77 D HN 0.558 nan 8.370 nan 0.000 0.571 78 K N -0.557 119.918 120.400 0.124 0.000 2.393 78 K HA 0.245 4.564 4.320 -0.003 0.000 0.193 78 K C 1.115 177.756 176.600 0.068 0.000 1.026 78 K CA -0.355 55.987 56.287 0.093 0.000 1.064 78 K CB 0.415 32.959 32.500 0.072 0.000 0.833 78 K HN 0.211 nan 8.250 nan 0.000 0.521 79 G N 2.146 110.987 108.800 0.069 0.000 2.582 79 G HA2 0.032 3.991 3.960 -0.003 0.000 0.232 79 G HA3 0.032 3.991 3.960 -0.003 0.000 0.232 79 G C -0.427 174.491 174.900 0.030 0.000 1.458 79 G CA -0.602 44.528 45.100 0.049 0.000 1.062 79 G HN 0.224 nan 8.290 nan 0.000 0.566 80 Q N -0.169 119.640 119.800 0.016 0.000 2.395 80 Q HA 0.145 4.484 4.340 -0.003 0.000 0.271 80 Q C 0.071 176.076 176.000 0.008 0.000 1.026 80 Q CA 0.228 56.026 55.803 -0.007 0.000 0.900 80 Q CB 1.181 29.907 28.738 -0.020 0.000 1.266 80 Q HN 0.602 nan 8.270 nan 0.000 0.430 81 R N 0.448 120.928 120.500 -0.033 0.000 2.397 81 R HA 0.130 4.469 4.340 -0.003 0.000 0.241 81 R C 0.128 176.452 176.300 0.039 0.000 0.914 81 R CA 0.504 56.606 56.100 0.002 0.000 1.071 81 R CB 0.659 30.757 30.300 -0.337 0.000 1.116 81 R HN 0.870 nan 8.270 nan 0.000 0.524 82 T N -1.292 113.254 114.554 -0.014 0.000 2.903 82 T HA 0.312 4.660 4.350 -0.003 0.000 0.299 82 T C -0.725 173.959 174.700 -0.027 0.000 1.093 82 T CA -1.116 60.969 62.100 -0.025 0.000 1.002 82 T CB 2.506 71.341 68.868 -0.056 0.000 1.127 82 T HN 0.004 nan 8.240 nan 0.000 0.488 83 D N 0.559 120.949 120.400 -0.016 0.000 2.539 83 D HA 0.252 4.891 4.640 -0.003 0.000 0.276 83 D C 1.261 177.519 176.300 -0.071 0.000 1.206 83 D CA -1.023 52.964 54.000 -0.023 0.000 1.081 83 D CB 0.733 41.556 40.800 0.039 0.000 1.142 83 D HN 0.739 nan 8.370 nan 0.000 0.595 84 K N -0.950 119.355 120.400 -0.158 0.000 2.504 84 K HA -0.119 4.199 4.320 -0.003 0.000 0.195 84 K C 0.427 176.777 176.600 -0.417 0.000 1.036 84 K CA 0.802 56.905 56.287 -0.307 0.000 0.984 84 K CB -0.433 31.817 32.500 -0.417 0.000 0.788 84 K HN 0.397 nan 8.250 nan 0.000 0.488 85 Y N 0.581 120.855 120.300 -0.044 0.000 2.468 85 Y HA 0.252 4.800 4.550 -0.003 0.000 0.268 85 Y C 1.415 177.287 175.900 -0.047 0.000 1.177 85 Y CA 0.184 58.259 58.100 -0.041 0.000 1.265 85 Y CB 0.846 39.284 38.460 -0.036 0.000 1.103 85 Y HN 0.358 nan 8.280 nan 0.000 0.522 86 G N 0.754 109.572 108.800 0.030 0.000 2.159 86 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.256 86 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.256 86 G C 0.325 175.206 174.900 -0.032 0.000 0.977 86 G CA -0.367 44.728 45.100 -0.008 0.000 0.652 86 G HN 0.318 nan 8.290 nan 0.000 0.531 87 R N 0.567 121.064 120.500 -0.005 0.000 2.390 87 R HA 0.477 4.816 4.340 -0.003 0.000 0.291 87 R C 1.172 177.383 176.300 -0.148 0.000 1.070 87 R CA 0.106 56.158 56.100 -0.081 0.000 1.014 87 R CB 0.766 31.059 30.300 -0.011 0.000 1.007 87 R HN 0.289 nan 8.270 nan 0.000 0.466 88 G N 2.621 111.187 108.800 -0.391 0.000 2.491 88 G HA2 0.196 4.154 3.960 -0.003 0.000 0.238 88 G HA3 0.196 4.154 3.960 -0.003 0.000 0.238 88 G C -0.304 174.577 174.900 -0.031 0.000 1.277 88 G CA -0.491 44.388 45.100 -0.368 0.000 0.851 88 G HN 0.384 nan 8.290 nan 0.000 0.573 89 L N 1.844 123.161 121.223 0.156 0.000 2.294 89 L HA 0.662 5.000 4.340 -0.003 0.000 0.283 89 L C 0.366 177.259 176.870 0.039 0.000 1.015 89 L CA -0.388 54.511 54.840 0.097 0.000 0.831 89 L CB 1.273 43.372 42.059 0.067 0.000 1.217 89 L HN 0.725 nan 8.230 nan 0.000 0.420 90 A N 2.512 125.271 122.820 -0.102 0.000 2.609 90 A HA 0.746 5.064 4.320 -0.003 0.000 0.291 90 A C -1.897 175.456 177.584 -0.385 0.000 1.096 90 A CA -0.524 51.320 52.037 -0.322 0.000 0.684 90 A CB 1.071 19.795 19.000 -0.461 0.000 1.282 90 A HN 0.407 nan 8.150 nan 0.000 0.412 91 Y N 0.881 121.135 120.300 -0.077 0.000 2.313 91 Y HA 0.527 5.076 4.550 -0.002 0.000 0.332 91 Y C 0.387 176.133 175.900 -0.257 0.000 1.071 91 Y CA -0.601 57.422 58.100 -0.128 0.000 1.169 91 Y CB 0.828 39.288 38.460 -0.000 0.000 1.192 91 Y HN 0.328 nan 8.280 nan 0.000 0.487 92 I N 4.270 124.715 120.570 -0.207 0.000 2.412 92 I HA 0.246 4.414 4.170 -0.003 0.000 0.296 92 I C -0.912 175.009 176.117 -0.327 0.000 0.987 92 I CA -1.474 59.693 61.300 -0.222 0.000 1.180 92 I CB 1.080 38.964 38.000 -0.193 0.000 1.340 92 I HN 0.533 nan 8.210 nan 0.000 0.455 93 Y N 3.593 123.854 120.300 -0.064 0.000 2.328 93 Y HA 0.613 5.169 4.550 0.010 0.000 0.336 93 Y C 0.373 176.244 175.900 -0.049 0.000 0.960 93 Y CA -0.844 57.230 58.100 -0.044 0.000 1.134 93 Y CB 1.990 40.423 38.460 -0.045 0.000 1.166 93 Y HN 0.626 nan 8.280 nan 0.000 0.464 94 A N 2.684 125.551 122.820 0.078 0.000 2.258 94 A HA 0.472 4.791 4.320 -0.003 0.000 0.316 94 A C -0.241 177.368 177.584 0.042 0.000 1.279 94 A CA -0.687 51.369 52.037 0.032 0.000 0.876 94 A CB 0.019 19.011 19.000 -0.014 0.000 1.170 94 A HN 0.894 nan 8.150 nan 0.000 0.520 95 D N 2.127 122.546 120.400 0.032 0.000 2.692 95 D HA -0.220 4.418 4.640 -0.003 0.000 0.233 95 D C 1.215 177.538 176.300 0.039 0.000 1.172 95 D CA 2.470 56.483 54.000 0.023 0.000 0.636 95 D CB -1.181 39.623 40.800 0.007 0.000 1.028 95 D HN 1.813 nan 8.370 nan 0.000 0.419 96 G N -0.710 108.131 108.800 0.069 0.000 2.179 96 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.260 96 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.260 96 G C 0.300 175.302 174.900 0.170 0.000 0.977 96 G CA 0.554 45.695 45.100 0.070 0.000 0.641 96 G HN 0.456 nan 8.290 nan 0.000 0.533 97 K N 0.437 120.938 120.400 0.169 0.000 2.235 97 K HA 0.483 4.801 4.320 -0.003 0.000 0.266 97 K C 0.253 176.903 176.600 0.084 0.000 0.980 97 K CA -0.753 55.613 56.287 0.131 0.000 0.849 97 K CB 1.398 33.936 32.500 0.063 0.000 1.098 97 K HN 0.242 nan 8.250 nan 0.000 0.445 98 M N 4.644 124.234 119.600 -0.018 0.000 2.251 98 M HA -0.027 4.452 4.480 -0.003 0.000 0.346 98 M C 0.790 176.993 176.300 -0.161 0.000 1.499 98 M CA -0.016 55.053 55.300 -0.385 0.000 1.128 98 M CB 0.763 33.069 32.600 -0.489 0.000 1.809 98 M HN 0.455 nan 8.290 nan 0.000 0.464 99 V N 4.837 124.663 119.914 -0.147 0.000 2.407 99 V HA -0.300 3.818 4.120 -0.003 0.000 0.248 99 V C 1.610 177.719 176.094 0.024 0.000 1.055 99 V CA 2.158 64.454 62.300 -0.007 0.000 1.049 99 V CB -1.148 30.670 31.823 -0.009 0.000 0.662 99 V HN 0.829 nan 8.190 nan 0.000 0.455 100 N N 0.275 118.959 118.700 -0.027 0.000 2.120 100 N HA -0.175 4.563 4.740 -0.003 0.000 0.188 100 N C 1.904 177.433 175.510 0.031 0.000 1.024 100 N CA 1.353 54.421 53.050 0.031 0.000 0.852 100 N CB -0.349 38.197 38.487 0.098 0.000 1.003 100 N HN 0.499 nan 8.380 nan 0.000 0.424 101 E N 0.890 121.098 120.200 0.013 0.000 2.072 101 E HA -0.012 4.336 4.350 -0.003 0.000 0.190 101 E C 1.788 178.395 176.600 0.012 0.000 0.982 101 E CA 0.789 57.197 56.400 0.013 0.000 0.803 101 E CB -0.113 29.610 29.700 0.038 0.000 0.755 101 E HN 0.290 nan 8.360 nan 0.000 0.453 102 A N 1.443 124.300 122.820 0.061 0.000 1.917 102 A HA -0.192 4.126 4.320 -0.003 0.000 0.219 102 A C 2.422 179.994 177.584 -0.021 0.000 1.182 102 A CA 1.530 53.646 52.037 0.132 0.000 0.633 102 A CB -0.818 18.378 19.000 0.327 0.000 0.819 102 A HN 0.300 nan 8.150 nan 0.000 0.448 103 L N -0.811 120.378 121.223 -0.057 0.000 2.046 103 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 103 L C 2.531 179.277 176.870 -0.206 0.000 1.077 103 L CA 1.149 55.826 54.840 -0.273 0.000 0.747 103 L CB -0.492 41.492 42.059 -0.126 0.000 0.896 103 L HN 0.251 nan 8.230 nan 0.000 0.432 104 V N -0.377 119.488 119.914 -0.082 0.000 2.358 104 V HA -0.244 3.875 4.120 -0.003 0.000 0.246 104 V C 2.651 178.731 176.094 -0.023 0.000 1.047 104 V CA 1.653 63.940 62.300 -0.022 0.000 1.035 104 V CB -0.550 31.278 31.823 0.008 0.000 0.658 104 V HN 0.396 nan 8.190 nan 0.000 0.452 105 R N 0.499 120.966 120.500 -0.054 0.000 2.120 105 R HA -0.124 4.214 4.340 -0.003 0.000 0.234 105 R C 2.007 178.275 176.300 -0.055 0.000 1.123 105 R CA 1.442 57.513 56.100 -0.049 0.000 0.975 105 R CB -0.398 29.879 30.300 -0.039 0.000 0.866 105 R HN 0.422 nan 8.270 nan 0.000 0.446 106 Q N -0.561 119.160 119.800 -0.130 0.000 2.403 106 Q HA 0.195 4.533 4.340 -0.003 0.000 0.203 106 Q C 0.483 176.385 176.000 -0.163 0.000 0.932 106 Q CA 0.760 56.458 55.803 -0.176 0.000 0.945 106 Q CB 0.548 29.050 28.738 -0.393 0.000 1.045 106 Q HN 0.579 nan 8.270 nan 0.000 0.511 107 G N 1.367 110.121 108.800 -0.076 0.000 2.221 107 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.265 107 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.265 107 G C 0.451 175.144 174.900 -0.345 0.000 1.041 107 G CA 0.376 45.426 45.100 -0.084 0.000 0.807 107 G HN 0.420 nan 8.290 nan 0.000 0.502 108 L N -0.777 120.259 121.223 -0.313 0.000 2.857 108 L HA 0.644 4.982 4.340 -0.003 0.000 0.249 108 L C 1.036 177.769 176.870 -0.229 0.000 1.172 108 L CA 0.559 55.203 54.840 -0.328 0.000 0.980 108 L CB 0.210 42.045 42.059 -0.374 0.000 1.299 108 L HN 0.632 nan 8.230 nan 0.000 0.535 109 A N -0.239 122.470 122.820 -0.185 0.000 2.605 109 A HA 0.606 4.924 4.320 -0.003 0.000 0.294 109 A C -1.222 176.343 177.584 -0.031 0.000 1.062 109 A CA -0.657 51.319 52.037 -0.102 0.000 0.682 109 A CB 1.647 20.616 19.000 -0.053 0.000 1.278 109 A HN -0.021 nan 8.150 nan 0.000 0.410 110 K N 0.436 120.838 120.400 0.003 0.000 2.166 110 K HA 0.625 4.943 4.320 -0.003 0.000 0.245 110 K C -0.644 176.016 176.600 0.100 0.000 0.967 110 K CA -0.731 55.625 56.287 0.114 0.000 0.863 110 K CB 1.958 34.517 32.500 0.099 0.000 1.107 110 K HN 0.475 nan 8.250 nan 0.000 0.436 111 V N 2.626 122.609 119.914 0.115 0.000 2.572 111 V HA 0.097 4.216 4.120 -0.003 0.000 0.291 111 V C 0.599 176.736 176.094 0.071 0.000 1.039 111 V CA -0.288 62.058 62.300 0.078 0.000 1.055 111 V CB 0.761 32.616 31.823 0.053 0.000 0.969 111 V HN 0.894 nan 8.190 nan 0.000 0.482 112 A N 4.408 127.271 122.820 0.072 0.000 2.280 112 A HA 0.427 4.746 4.320 -0.003 0.000 0.268 112 A C -0.341 177.274 177.584 0.052 0.000 1.111 112 A CA -0.368 51.723 52.037 0.089 0.000 0.814 112 A CB 0.026 19.096 19.000 0.117 0.000 1.093 112 A HN 0.788 nan 8.150 nan 0.000 0.498 113 Y N 0.518 120.793 120.300 -0.042 0.000 2.632 113 Y HA 0.327 4.876 4.550 -0.002 0.000 0.329 113 Y C 0.126 175.808 175.900 -0.364 0.000 1.174 113 Y CA 0.625 58.611 58.100 -0.190 0.000 1.469 113 Y CB 0.267 38.600 38.460 -0.212 0.000 1.242 113 Y HN 0.374 nan 8.280 nan 0.000 0.540 114 V N 7.205 126.692 119.914 -0.711 0.000 2.617 114 V HA 0.225 4.344 4.120 -0.003 0.000 0.298 114 V C -1.088 174.691 176.094 -0.525 0.000 1.048 114 V CA -0.823 61.223 62.300 -0.424 0.000 0.964 114 V CB 1.150 32.824 31.823 -0.249 0.000 1.004 114 V HN 0.581 nan 8.190 nan 0.000 0.466 115 Y N 2.000 122.329 120.300 0.050 0.000 2.327 115 Y HA 0.415 4.963 4.550 -0.004 0.000 0.325 115 Y C 0.339 176.270 175.900 0.051 0.000 0.999 115 Y CA -0.795 57.353 58.100 0.080 0.000 1.195 115 Y CB 1.346 39.876 38.460 0.116 0.000 1.132 115 Y HN 0.467 nan 8.280 nan 0.000 0.455 116 K N 4.213 124.708 120.400 0.158 0.000 2.319 116 K HA 0.147 4.465 4.320 -0.003 0.000 0.265 116 K C -1.860 174.809 176.600 0.115 0.000 1.000 116 K CA -1.199 55.152 56.287 0.106 0.000 0.943 116 K CB 0.664 33.205 32.500 0.069 0.000 0.950 116 K HN 0.379 nan 8.250 nan 0.000 0.485 117 P HA 0.147 nan 4.420 nan 0.000 0.254 117 P C -0.839 176.512 177.300 0.085 0.000 1.620 117 P CA -0.148 62.996 63.100 0.073 0.000 1.050 117 P CB 0.142 31.876 31.700 0.057 0.000 1.539 118 N N 1.897 120.662 118.700 0.107 0.000 3.124 118 N HA 0.075 4.814 4.740 -0.003 0.000 0.284 118 N C 0.306 175.894 175.510 0.130 0.000 1.209 118 N CA 0.053 53.171 53.050 0.113 0.000 1.149 118 N CB -0.835 37.716 38.487 0.107 0.000 1.434 118 N HN 0.464 nan 8.380 nan 0.000 0.529 119 N N -2.627 116.143 118.700 0.117 0.000 2.193 119 N HA 0.029 4.767 4.740 -0.003 0.000 0.236 119 N C 0.289 175.846 175.510 0.077 0.000 1.347 119 N CA -0.296 52.820 53.050 0.110 0.000 0.812 119 N CB 0.178 38.700 38.487 0.058 0.000 1.297 119 N HN -0.205 nan 8.380 nan 0.000 0.499 120 T N 0.084 114.661 114.554 0.039 0.000 2.685 120 T HA -0.177 4.172 4.350 -0.003 0.000 0.268 120 T C 0.673 175.267 174.700 -0.176 0.000 1.034 120 T CA 1.320 63.350 62.100 -0.116 0.000 1.149 120 T CB -0.330 68.378 68.868 -0.266 0.000 0.860 120 T HN 0.463 nan 8.240 nan 0.000 0.449 121 H N 0.354 119.425 119.070 0.001 0.000 2.507 121 H HA 0.318 4.870 4.556 -0.007 0.000 0.294 121 H C 1.782 177.139 175.328 0.048 0.000 1.064 121 H CA -0.203 55.796 56.048 -0.081 0.000 1.138 121 H CB -0.055 29.495 29.762 -0.353 0.000 1.515 121 H HN 0.551 nan 8.280 nan 0.000 0.547 122 E N 0.775 121.062 120.200 0.145 0.000 2.058 122 E HA -0.207 4.142 4.350 -0.003 0.000 0.194 122 E C 1.598 178.249 176.600 0.085 0.000 0.997 122 E CA 0.956 57.420 56.400 0.107 0.000 0.801 122 E CB 0.487 30.220 29.700 0.055 0.000 0.746 122 E HN 0.157 nan 8.360 nan 0.000 0.450 123 Q N -0.047 119.802 119.800 0.080 0.000 2.020 123 Q HA -0.199 4.139 4.340 -0.003 0.000 0.202 123 Q C 1.992 178.036 176.000 0.074 0.000 0.982 123 Q CA 2.026 57.864 55.803 0.059 0.000 0.838 123 Q CB -0.813 27.958 28.738 0.055 0.000 0.899 123 Q HN 0.485 nan 8.270 nan 0.000 0.423 124 H N 0.052 119.131 119.070 0.015 0.000 2.289 124 H HA -0.111 4.446 4.556 0.002 0.000 0.294 124 H C 1.943 177.264 175.328 -0.011 0.000 1.095 124 H CA 2.130 58.175 56.048 -0.004 0.000 1.256 124 H CB -0.252 29.501 29.762 -0.015 0.000 1.359 124 H HN 0.171 nan 8.280 nan 0.000 0.487 125 L N -0.456 120.791 121.223 0.040 0.000 2.093 125 L HA -0.104 4.234 4.340 -0.003 0.000 0.208 125 L C 2.763 179.604 176.870 -0.049 0.000 1.085 125 L CA 1.189 56.014 54.840 -0.025 0.000 0.755 125 L CB -0.344 41.758 42.059 0.072 0.000 0.904 125 L HN 0.252 nan 8.230 nan 0.000 0.435 126 R N 0.204 120.690 120.500 -0.024 0.000 2.115 126 R HA -0.141 4.197 4.340 -0.003 0.000 0.230 126 R C 2.288 178.539 176.300 -0.082 0.000 1.111 126 R CA 1.138 57.212 56.100 -0.044 0.000 0.976 126 R CB -0.018 30.262 30.300 -0.033 0.000 0.870 126 R HN 0.296 nan 8.270 nan 0.000 0.445 127 K N -0.361 119.982 120.400 -0.096 0.000 2.057 127 K HA -0.044 4.274 4.320 -0.003 0.000 0.206 127 K C 2.111 178.625 176.600 -0.143 0.000 1.050 127 K CA 1.577 57.795 56.287 -0.116 0.000 0.935 127 K CB 0.026 32.457 32.500 -0.114 0.000 0.715 127 K HN -0.000 nan 8.250 nan 0.000 0.439 128 S N 0.952 116.544 115.700 -0.180 0.000 2.382 128 S HA -0.181 4.288 4.470 -0.003 0.000 0.228 128 S C 1.890 176.424 174.600 -0.110 0.000 1.027 128 S CA 1.194 59.300 58.200 -0.156 0.000 0.991 128 S CB -0.117 62.974 63.200 -0.182 0.000 0.823 128 S HN 0.355 nan 8.310 nan 0.000 0.469 129 E N 1.110 121.253 120.200 -0.095 0.000 2.106 129 E HA -0.089 4.259 4.350 -0.003 0.000 0.192 129 E C 2.111 178.570 176.600 -0.236 0.000 0.984 129 E CA 0.838 57.183 56.400 -0.091 0.000 0.806 129 E CB -0.196 29.481 29.700 -0.038 0.000 0.750 129 E HN 0.482 nan 8.360 nan 0.000 0.458 130 A N 0.723 123.419 122.820 -0.207 0.000 1.933 130 A HA -0.243 4.075 4.320 -0.003 0.000 0.218 130 A C 2.106 179.555 177.584 -0.225 0.000 1.175 130 A CA 1.707 53.600 52.037 -0.240 0.000 0.628 130 A CB -0.536 18.363 19.000 -0.168 0.000 0.814 130 A HN 0.267 nan 8.150 nan 0.000 0.444 131 Q N -0.180 119.522 119.800 -0.165 0.000 2.046 131 Q HA 0.010 4.348 4.340 -0.003 0.000 0.200 131 Q C 2.073 177.996 176.000 -0.128 0.000 0.975 131 Q CA 2.091 57.818 55.803 -0.127 0.000 0.836 131 Q CB -0.632 28.049 28.738 -0.095 0.000 0.896 131 Q HN 0.543 nan 8.270 nan 0.000 0.428 132 A N 0.280 123.027 122.820 -0.122 0.000 1.978 132 A HA -0.228 4.090 4.320 -0.003 0.000 0.220 132 A C 1.930 179.424 177.584 -0.149 0.000 1.170 132 A CA 1.760 53.764 52.037 -0.055 0.000 0.636 132 A CB -0.407 18.636 19.000 0.073 0.000 0.810 132 A HN 0.379 nan 8.150 nan 0.000 0.448 133 K N -0.405 119.720 120.400 -0.459 0.000 2.031 133 K HA -0.118 4.200 4.320 -0.003 0.000 0.205 133 K C 2.177 178.616 176.600 -0.269 0.000 1.049 133 K CA 1.543 57.437 56.287 -0.655 0.000 0.939 133 K CB -0.141 31.821 32.500 -0.896 0.000 0.717 133 K HN 0.511 nan 8.250 nan 0.000 0.438 134 K N 1.878 122.147 120.400 -0.218 0.000 2.152 134 K HA -0.171 4.147 4.320 -0.003 0.000 0.206 134 K C 1.235 177.790 176.600 -0.074 0.000 1.048 134 K CA 1.726 57.938 56.287 -0.125 0.000 0.933 134 K CB 0.072 32.504 32.500 -0.114 0.000 0.721 134 K HN 0.127 nan 8.250 nan 0.000 0.447 135 E N 0.598 120.761 120.200 -0.063 0.000 2.489 135 E HA 0.022 4.371 4.350 -0.003 0.000 0.193 135 E C -0.497 176.109 176.600 0.011 0.000 1.057 135 E CA 0.005 56.392 56.400 -0.022 0.000 0.866 135 E CB 0.226 29.916 29.700 -0.017 0.000 0.916 135 E HN 0.220 nan 8.360 nan 0.000 0.500 136 K N 0.666 121.084 120.400 0.029 0.000 3.071 136 K HA -0.197 4.122 4.320 -0.003 0.000 0.265 136 K C -0.553 176.108 176.600 0.101 0.000 1.060 136 K CA 0.409 56.751 56.287 0.091 0.000 0.767 136 K CB -1.836 30.697 32.500 0.055 0.000 1.241 136 K HN 0.254 nan 8.250 nan 0.000 0.486 137 L N 1.107 122.402 121.223 0.120 0.000 2.331 137 L HA 0.134 4.472 4.340 -0.003 0.000 0.278 137 L C 1.495 178.322 176.870 -0.072 0.000 1.106 137 L CA -0.314 54.549 54.840 0.039 0.000 0.824 137 L CB 0.587 42.664 42.059 0.029 0.000 1.142 137 L HN 0.273 nan 8.230 nan 0.000 0.443 138 N N 1.431 120.011 118.700 -0.201 0.000 1.758 138 N HA -0.330 4.408 4.740 -0.003 0.000 0.152 138 N C 1.091 176.057 175.510 -0.906 0.000 0.558 138 N CA 2.103 54.774 53.050 -0.631 0.000 1.229 138 N CB -0.746 37.350 38.487 -0.652 0.000 1.337 138 N HN 0.504 nan 8.380 nan 0.000 0.432 139 I N 0.518 120.449 120.570 -1.065 0.000 2.300 139 I HA -0.199 3.970 4.170 -0.003 0.000 0.252 139 I C 2.028 177.715 176.117 -0.716 0.000 1.119 139 I CA 1.150 61.870 61.300 -0.967 0.000 1.384 139 I CB -0.797 36.439 38.000 -1.272 0.000 1.062 139 I HN 0.445 nan 8.210 nan 0.000 0.426 140 W N 0.375 121.570 121.300 -0.176 0.000 3.353 140 W HA 0.200 4.857 4.660 -0.004 0.000 0.304 140 W C 1.446 177.929 176.519 -0.060 0.000 1.273 140 W CA -0.067 57.221 57.345 -0.095 0.000 1.773 140 W CB -0.303 29.099 29.460 -0.095 0.000 1.095 140 W HN 0.017 nan 8.180 nan 0.000 0.676 141 S N 0.000 115.752 115.700 0.086 0.000 2.498 141 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 141 S CA 0.000 58.255 58.200 0.091 0.000 1.107 141 S CB 0.000 63.244 63.200 0.073 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517