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 1sei_1_B DATA FIRST_RESID 1 DATA SEQUENCE VMTDPIADML TAIRNANMVR HEKLEVPASK IKREIAEILK REGFIRDYEY DATA SEQUENCE IEDNKQGILR IFLKYGPNER VITGLKRISK PGLRVYVKAH EVPRVLNGLG DATA SEQUENCE IAILSTSQGV LTDKEARQKG TGGEIIAYVI 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.096 176.094 0.004 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 M N 1.558 121.159 119.600 0.002 0.000 2.271 2 M HA 0.390 4.870 4.480 0.000 0.000 0.285 2 M C 0.548 176.847 176.300 -0.000 0.000 1.059 2 M CA 0.003 55.304 55.300 0.001 0.000 0.940 2 M CB 2.573 35.173 32.600 -0.000 0.000 1.636 2 M HN 1.030 nan 8.290 nan 0.000 0.460 3 T N -2.729 111.826 114.554 0.001 0.000 3.118 3 T HA -0.008 4.342 4.350 0.000 0.000 0.260 3 T C 0.761 175.459 174.700 -0.004 0.000 1.139 3 T CA 0.658 62.757 62.100 -0.002 0.000 1.085 3 T CB -0.110 68.758 68.868 0.001 0.000 0.934 3 T HN 0.477 nan 8.240 nan 0.000 0.518 4 D N 2.718 123.116 120.400 -0.003 0.000 2.084 4 D HA -0.014 4.626 4.640 0.000 0.000 0.194 4 D C -0.614 175.683 176.300 -0.005 0.000 0.990 4 D CA 0.793 54.790 54.000 -0.004 0.000 0.826 4 D CB -1.457 39.342 40.800 -0.003 0.000 0.971 4 D HN 0.340 nan 8.370 nan 0.000 0.453 5 P HA -0.054 nan 4.420 nan 0.000 0.220 5 P C 1.363 178.656 177.300 -0.011 0.000 1.148 5 P CA 0.690 63.786 63.100 -0.006 0.000 0.803 5 P CB 0.106 31.803 31.700 -0.005 0.000 0.782 6 I N -0.340 120.222 120.570 -0.013 0.000 2.252 6 I HA -0.138 4.032 4.170 0.000 0.000 0.245 6 I C 2.217 178.323 176.117 -0.019 0.000 1.102 6 I CA 1.348 62.636 61.300 -0.019 0.000 1.385 6 I CB -1.959 36.031 38.000 -0.018 0.000 1.064 6 I HN -0.084 nan 8.210 nan 0.000 0.414 7 A N 0.805 123.617 122.820 -0.014 0.000 1.933 7 A HA -0.216 4.104 4.320 0.000 0.000 0.218 7 A C 1.982 179.559 177.584 -0.013 0.000 1.175 7 A CA 1.940 53.969 52.037 -0.013 0.000 0.628 7 A CB -0.610 18.385 19.000 -0.009 0.000 0.814 7 A HN 0.340 nan 8.150 nan 0.000 0.444 8 D N -0.665 119.728 120.400 -0.011 0.000 2.084 8 D HA -0.186 4.454 4.640 0.000 0.000 0.194 8 D C 1.936 178.228 176.300 -0.012 0.000 0.990 8 D CA 1.659 55.654 54.000 -0.009 0.000 0.826 8 D CB -0.435 40.361 40.800 -0.007 0.000 0.971 8 D HN 0.518 nan 8.370 nan 0.000 0.453 9 M N -0.121 119.469 119.600 -0.017 0.000 2.108 9 M HA -0.187 4.293 4.480 0.000 0.000 0.261 9 M C 1.559 177.842 176.300 -0.027 0.000 1.066 9 M CA 1.210 56.496 55.300 -0.023 0.000 1.107 9 M CB 0.047 32.628 32.600 -0.032 0.000 1.356 9 M HN -0.023 nan 8.290 nan 0.000 0.406 10 L N 0.174 121.378 121.223 -0.030 0.000 2.093 10 L HA -0.126 4.214 4.340 0.000 0.000 0.208 10 L C 2.433 179.288 176.870 -0.025 0.000 1.085 10 L CA 1.790 56.609 54.840 -0.036 0.000 0.755 10 L CB -1.479 40.557 42.059 -0.037 0.000 0.904 10 L HN 0.325 nan 8.230 nan 0.000 0.435 11 T N -0.492 114.052 114.554 -0.016 0.000 2.746 11 T HA -0.163 4.187 4.350 0.000 0.000 0.267 11 T C 1.957 176.655 174.700 -0.003 0.000 1.039 11 T CA 1.302 63.397 62.100 -0.009 0.000 1.142 11 T CB -0.277 68.587 68.868 -0.006 0.000 0.866 11 T HN 0.407 nan 8.240 nan 0.000 0.444 12 A N 1.121 123.940 122.820 -0.001 0.000 1.898 12 A HA 0.007 4.327 4.320 0.000 0.000 0.216 12 A C 2.279 179.872 177.584 0.015 0.000 1.181 12 A CA 1.137 53.180 52.037 0.010 0.000 0.620 12 A CB -0.739 18.265 19.000 0.007 0.000 0.819 12 A HN 0.521 nan 8.150 nan 0.000 0.442 13 I N -1.083 119.486 120.570 -0.000 0.000 2.226 13 I HA -0.254 3.917 4.170 0.000 0.000 0.245 13 I C 2.687 178.806 176.117 0.003 0.000 1.100 13 I CA 1.668 62.967 61.300 -0.000 0.000 1.374 13 I CB -0.334 37.651 38.000 -0.025 0.000 1.057 13 I HN 0.384 nan 8.210 nan 0.000 0.413 14 R N 1.363 121.859 120.500 -0.007 0.000 2.082 14 R HA -0.206 4.134 4.340 0.000 0.000 0.234 14 R C 2.211 178.512 176.300 0.002 0.000 1.136 14 R CA 2.177 58.273 56.100 -0.006 0.000 0.935 14 R CB -0.188 30.106 30.300 -0.010 0.000 0.842 14 R HN 0.307 nan 8.270 nan 0.000 0.430 15 N N 0.442 119.143 118.700 0.001 0.000 2.061 15 N HA -0.189 4.551 4.740 0.000 0.000 0.193 15 N C 1.595 177.087 175.510 -0.029 0.000 1.030 15 N CA 1.772 54.818 53.050 -0.007 0.000 0.856 15 N CB -0.574 37.917 38.487 0.007 0.000 1.023 15 N HN 0.400 nan 8.380 nan 0.000 0.424 16 A N 0.763 123.590 122.820 0.012 0.000 1.933 16 A HA -0.149 4.171 4.320 0.000 0.000 0.218 16 A C 2.162 179.755 177.584 0.016 0.000 1.175 16 A CA 1.718 53.766 52.037 0.019 0.000 0.628 16 A CB -0.746 18.350 19.000 0.159 0.000 0.814 16 A HN 0.382 nan 8.150 nan 0.000 0.444 17 N N -0.648 118.090 118.700 0.063 0.000 2.188 17 N HA -0.104 4.636 4.740 0.000 0.000 0.184 17 N C 1.745 177.322 175.510 0.112 0.000 1.018 17 N CA 1.846 54.978 53.050 0.135 0.000 0.858 17 N CB -0.330 38.196 38.487 0.064 0.000 0.989 17 N HN 0.507 nan 8.380 nan 0.000 0.426 18 M N -0.246 119.366 119.600 0.020 0.000 2.065 18 M HA -0.134 4.346 4.480 0.000 0.000 0.259 18 M C 1.625 177.894 176.300 -0.052 0.000 1.069 18 M CA 1.578 56.874 55.300 -0.007 0.000 1.110 18 M CB -0.265 32.320 32.600 -0.025 0.000 1.328 18 M HN 0.191 nan 8.290 nan 0.000 0.405 19 V N -2.184 117.641 119.914 -0.148 0.000 3.620 19 V HA 0.172 4.292 4.120 0.000 0.000 0.286 19 V C 0.397 176.343 176.094 -0.247 0.000 1.288 19 V CA -0.118 62.051 62.300 -0.219 0.000 1.178 19 V CB -1.221 30.417 31.823 -0.308 0.000 0.986 19 V HN 0.534 nan 8.190 nan 0.000 0.431 20 R N 0.159 120.565 120.500 -0.157 0.000 3.333 20 R HA -0.155 4.185 4.340 0.000 0.000 0.256 20 R C -0.320 175.944 176.300 -0.061 0.000 1.010 20 R CA 0.627 56.601 56.100 -0.209 0.000 0.680 20 R CB -2.048 27.971 30.300 -0.469 0.000 1.102 20 R HN 0.719 nan 8.270 nan 0.000 0.440 21 H N 1.044 120.183 119.070 0.116 0.000 2.707 21 H HA 0.057 4.614 4.556 0.000 0.000 0.359 21 H C 1.490 176.963 175.328 0.242 0.000 1.113 21 H CA -0.275 55.846 56.048 0.121 0.000 1.422 21 H CB 0.799 30.619 29.762 0.096 0.000 1.443 21 H HN 0.159 nan 8.280 nan 0.000 0.591 22 E N 1.503 121.893 120.200 0.315 0.000 2.216 22 E HA -0.029 4.321 4.350 0.000 0.000 0.192 22 E C 0.381 177.157 176.600 0.294 0.000 0.988 22 E CA 0.743 57.335 56.400 0.320 0.000 0.834 22 E CB 0.597 30.438 29.700 0.235 0.000 0.772 22 E HN 0.642 nan 8.360 nan 0.000 0.479 23 K N -0.268 120.239 120.400 0.178 0.000 2.571 23 K HA 0.595 4.915 4.320 0.000 0.000 0.289 23 K C -1.163 175.426 176.600 -0.019 0.000 1.028 23 K CA -0.967 55.326 56.287 0.010 0.000 0.895 23 K CB 1.588 34.013 32.500 -0.125 0.000 1.534 23 K HN -0.003 nan 8.250 nan 0.000 0.421 24 L N -2.759 118.400 121.223 -0.107 0.000 2.775 24 L HA 0.626 4.966 4.340 0.000 0.000 0.263 24 L C -1.844 174.958 176.870 -0.113 0.000 1.017 24 L CA -0.937 53.864 54.840 -0.065 0.000 0.891 24 L CB 2.365 44.430 42.059 0.009 0.000 1.482 24 L HN 0.805 nan 8.230 nan 0.000 0.410 25 E N 0.598 120.753 120.200 -0.076 0.000 2.293 25 E HA 0.778 5.128 4.350 0.000 0.000 0.270 25 E C -1.657 174.918 176.600 -0.042 0.000 0.879 25 E CA -1.030 55.326 56.400 -0.074 0.000 0.756 25 E CB 3.435 33.089 29.700 -0.077 0.000 1.208 25 E HN 0.527 nan 8.360 nan 0.000 0.428 26 V N 2.731 122.625 119.914 -0.034 0.000 2.932 26 V HA 0.412 4.532 4.120 0.000 0.000 0.307 26 V C -2.724 173.366 176.094 -0.006 0.000 1.147 26 V CA -2.478 59.811 62.300 -0.018 0.000 0.951 26 V CB 2.467 34.280 31.823 -0.018 0.000 1.031 26 V HN 0.462 nan 8.190 nan 0.000 0.426 27 P HA 0.212 nan 4.420 nan 0.000 0.262 27 P C -0.506 176.817 177.300 0.039 0.000 1.182 27 P CA 0.495 63.605 63.100 0.016 0.000 0.761 27 P CB 0.463 32.171 31.700 0.013 0.000 0.795 28 A N 3.326 126.195 122.820 0.082 0.000 2.332 28 A HA 0.603 4.923 4.320 0.000 0.000 0.258 28 A C 0.354 177.989 177.584 0.084 0.000 1.087 28 A CA 0.373 52.486 52.037 0.126 0.000 0.802 28 A CB 0.051 19.232 19.000 0.301 0.000 1.042 28 A HN 0.612 nan 8.150 nan 0.000 0.489 29 S N -0.169 115.564 115.700 0.055 0.000 2.587 29 S HA 0.358 4.829 4.470 0.000 0.000 0.269 29 S C 0.411 175.011 174.600 0.000 0.000 1.154 29 S CA -0.055 58.158 58.200 0.022 0.000 0.824 29 S CB 1.148 64.354 63.200 0.010 0.000 1.118 29 S HN 0.829 nan 8.310 nan 0.000 0.462 30 K N 0.299 120.692 120.400 -0.013 0.000 2.026 30 K HA -0.072 4.249 4.320 0.000 0.000 0.208 30 K C 1.952 178.536 176.600 -0.028 0.000 1.048 30 K CA 1.853 58.125 56.287 -0.024 0.000 0.929 30 K CB -0.450 32.036 32.500 -0.023 0.000 0.713 30 K HN 0.656 nan 8.250 nan 0.000 0.439 31 I N 1.396 121.952 120.570 -0.024 0.000 2.286 31 I HA -0.272 3.898 4.170 0.000 0.000 0.248 31 I C 1.827 177.917 176.117 -0.046 0.000 1.115 31 I CA 1.597 62.879 61.300 -0.030 0.000 1.392 31 I CB 0.051 38.039 38.000 -0.021 0.000 1.065 31 I HN 0.136 nan 8.210 nan 0.000 0.418 32 K N -0.027 120.347 120.400 -0.043 0.000 2.097 32 K HA -0.195 4.125 4.320 0.000 0.000 0.205 32 K C 2.323 178.857 176.600 -0.110 0.000 1.050 32 K CA 1.353 57.603 56.287 -0.062 0.000 0.938 32 K CB -0.220 32.258 32.500 -0.037 0.000 0.718 32 K HN 0.314 nan 8.250 nan 0.000 0.442 33 R N 1.592 122.037 120.500 -0.093 0.000 2.092 33 R HA -0.124 4.216 4.340 0.000 0.000 0.231 33 R C 1.739 177.924 176.300 -0.192 0.000 1.119 33 R CA 1.429 57.438 56.100 -0.151 0.000 0.970 33 R CB 0.112 30.388 30.300 -0.040 0.000 0.864 33 R HN 0.216 nan 8.270 nan 0.000 0.440 34 E N 0.240 120.377 120.200 -0.105 0.000 2.077 34 E HA -0.195 4.155 4.350 0.000 0.000 0.193 34 E C 2.029 178.567 176.600 -0.103 0.000 0.989 34 E CA 1.425 57.777 56.400 -0.079 0.000 0.800 34 E CB -0.093 29.581 29.700 -0.045 0.000 0.746 34 E HN 0.423 nan 8.360 nan 0.000 0.452 35 I N 1.193 121.695 120.570 -0.113 0.000 2.226 35 I HA -0.255 3.915 4.170 0.000 0.000 0.245 35 I C 2.576 178.600 176.117 -0.155 0.000 1.100 35 I CA 0.906 62.139 61.300 -0.111 0.000 1.374 35 I CB -0.301 37.641 38.000 -0.096 0.000 1.057 35 I HN 0.067 nan 8.210 nan 0.000 0.413 36 A N 0.166 122.823 122.820 -0.271 0.000 1.933 36 A HA -0.207 4.114 4.320 0.000 0.000 0.218 36 A C 2.276 179.637 177.584 -0.373 0.000 1.175 36 A CA 1.470 53.258 52.037 -0.415 0.000 0.628 36 A CB -0.425 18.088 19.000 -0.811 0.000 0.814 36 A HN 0.319 nan 8.150 nan 0.000 0.444 37 E N -0.063 119.935 120.200 -0.337 0.000 2.077 37 E HA -0.157 4.194 4.350 0.000 0.000 0.193 37 E C 1.971 178.587 176.600 0.026 0.000 0.989 37 E CA 1.117 57.499 56.400 -0.029 0.000 0.800 37 E CB -0.317 29.397 29.700 0.022 0.000 0.746 37 E HN 0.727 nan 8.360 nan 0.000 0.452 38 I N 0.450 121.012 120.570 -0.014 0.000 2.202 38 I HA -0.282 3.888 4.170 0.000 0.000 0.242 38 I C 2.211 178.369 176.117 0.068 0.000 1.091 38 I CA 0.554 61.866 61.300 0.019 0.000 1.368 38 I CB -0.194 37.802 38.000 -0.007 0.000 1.058 38 I HN 0.102 nan 8.210 nan 0.000 0.410 39 L N 0.896 122.153 121.223 0.056 0.000 2.042 39 L HA -0.248 4.092 4.340 0.000 0.000 0.210 39 L C 2.430 179.404 176.870 0.173 0.000 1.076 39 L CA 1.790 56.719 54.840 0.149 0.000 0.749 39 L CB -1.143 40.953 42.059 0.062 0.000 0.893 39 L HN 0.240 nan 8.230 nan 0.000 0.432 40 K N -0.526 119.952 120.400 0.130 0.000 2.025 40 K HA -0.183 4.137 4.320 0.000 0.000 0.207 40 K C 2.379 179.037 176.600 0.097 0.000 1.049 40 K CA 1.159 57.536 56.287 0.149 0.000 0.933 40 K CB -0.073 32.578 32.500 0.252 0.000 0.714 40 K HN 0.088 nan 8.250 nan 0.000 0.438 41 R N 0.396 120.949 120.500 0.088 0.000 2.096 41 R HA -0.081 4.259 4.340 0.000 0.000 0.235 41 R C 0.933 177.243 176.300 0.018 0.000 1.127 41 R CA 1.375 57.506 56.100 0.052 0.000 0.968 41 R CB 0.139 30.470 30.300 0.051 0.000 0.861 41 R HN 0.218 nan 8.270 nan 0.000 0.440 42 E N -0.716 119.503 120.200 0.032 0.000 2.445 42 E HA 0.072 4.422 4.350 0.000 0.000 0.189 42 E C 0.760 177.226 176.600 -0.223 0.000 1.069 42 E CA 0.616 56.995 56.400 -0.035 0.000 0.871 42 E CB 0.647 30.408 29.700 0.103 0.000 0.991 42 E HN 0.565 nan 8.360 nan 0.000 0.481 43 G N 1.067 109.786 108.800 -0.135 0.000 2.168 43 G HA2 -0.327 3.634 3.960 0.000 0.000 0.257 43 G HA3 -0.327 3.634 3.960 0.000 0.000 0.257 43 G C 0.636 175.386 174.900 -0.249 0.000 0.997 43 G CA 0.447 45.433 45.100 -0.191 0.000 0.708 43 G HN 0.313 nan 8.290 nan 0.000 0.520 44 F N 0.374 120.308 119.950 -0.027 0.000 2.416 44 F HA 0.350 4.877 4.527 0.000 0.000 0.296 44 F C 1.861 177.632 175.800 -0.050 0.000 1.099 44 F CA 1.096 59.069 58.000 -0.045 0.000 1.427 44 F CB 0.089 39.057 39.000 -0.053 0.000 1.079 44 F HN 0.481 nan 8.300 nan 0.000 0.536 45 I N -3.661 117.000 120.570 0.151 0.000 3.002 45 I HA 0.470 4.640 4.170 0.000 0.000 0.310 45 I C 1.037 177.215 176.117 0.101 0.000 1.087 45 I CA -1.005 60.357 61.300 0.104 0.000 1.017 45 I CB 2.033 40.107 38.000 0.124 0.000 1.226 45 I HN -0.242 nan 8.210 nan 0.000 0.443 46 R N 0.311 120.882 120.500 0.119 0.000 2.080 46 R HA 0.109 4.449 4.340 0.000 0.000 0.222 46 R C -0.039 176.348 176.300 0.146 0.000 1.107 46 R CA 1.235 57.401 56.100 0.109 0.000 0.980 46 R CB 0.302 30.665 30.300 0.105 0.000 0.879 46 R HN 0.906 nan 8.270 nan 0.000 0.439 47 D N -3.048 117.513 120.400 0.267 0.000 2.769 47 D HA 0.122 4.762 4.640 0.000 0.000 0.309 47 D C -1.850 174.748 176.300 0.496 0.000 1.315 47 D CA -0.348 53.830 54.000 0.296 0.000 0.780 47 D CB 0.912 41.801 40.800 0.149 0.000 1.312 47 D HN -0.007 nan 8.370 nan 0.000 0.437 48 Y N -0.811 119.664 120.300 0.292 0.000 2.656 48 Y HA 0.661 5.211 4.550 0.000 0.000 0.334 48 Y C -1.607 174.419 175.900 0.210 0.000 1.179 48 Y CA -0.903 57.313 58.100 0.194 0.000 1.050 48 Y CB 1.108 39.618 38.460 0.084 0.000 1.308 48 Y HN 0.378 nan 8.280 nan 0.000 0.456 49 E N 1.297 121.588 120.200 0.152 0.000 2.372 49 E HA 0.358 4.708 4.350 0.000 0.000 0.279 49 E C -2.368 174.345 176.600 0.189 0.000 0.946 49 E CA -1.100 55.348 56.400 0.080 0.000 0.769 49 E CB 2.537 32.310 29.700 0.121 0.000 1.230 49 E HN 0.730 nan 8.360 nan 0.000 0.442 50 Y N 2.990 123.338 120.300 0.081 0.000 2.313 50 Y HA 0.597 5.148 4.550 0.000 0.000 0.332 50 Y C -1.263 174.667 175.900 0.050 0.000 1.071 50 Y CA -0.507 57.644 58.100 0.086 0.000 1.169 50 Y CB 0.854 39.365 38.460 0.085 0.000 1.192 50 Y HN 0.643 nan 8.280 nan 0.000 0.487 51 I N 4.533 124.685 120.570 -0.697 0.000 2.865 51 I HA 0.351 4.521 4.170 0.000 0.000 0.302 51 I C -1.327 174.403 176.117 -0.645 0.000 1.140 51 I CA -0.630 60.379 61.300 -0.484 0.000 1.021 51 I CB 2.479 40.352 38.000 -0.212 0.000 1.233 51 I HN 0.667 nan 8.210 nan 0.000 0.427 52 E N 3.497 123.481 120.200 -0.359 0.000 2.210 52 E HA 0.331 4.681 4.350 0.000 0.000 0.266 52 E C -1.665 174.864 176.600 -0.118 0.000 0.883 52 E CA -0.586 55.678 56.400 -0.228 0.000 0.761 52 E CB 1.614 31.246 29.700 -0.113 0.000 1.156 52 E HN 0.386 nan 8.360 nan 0.000 0.412 53 D N 3.638 123.985 120.400 -0.088 0.000 2.549 53 D HA 0.123 4.763 4.640 0.000 0.000 0.251 53 D C -0.682 175.598 176.300 -0.033 0.000 1.153 53 D CA -0.414 53.553 54.000 -0.055 0.000 0.861 53 D CB 0.573 41.339 40.800 -0.057 0.000 1.207 53 D HN 0.453 nan 8.370 nan 0.000 0.543 54 N N 3.566 122.253 118.700 -0.021 0.000 2.735 54 N HA -0.193 4.547 4.740 0.000 0.000 0.248 54 N C -0.160 175.348 175.510 -0.005 0.000 1.083 54 N CA 0.617 53.660 53.050 -0.011 0.000 0.703 54 N CB -0.397 38.084 38.487 -0.010 0.000 1.005 54 N HN 0.646 nan 8.380 nan 0.000 0.550 55 K N -2.404 117.994 120.400 -0.004 0.000 3.407 55 K HA -0.255 4.066 4.320 0.000 0.000 0.312 55 K C 0.206 176.816 176.600 0.016 0.000 1.302 55 K CA 1.028 57.321 56.287 0.010 0.000 0.931 55 K CB -1.439 31.071 32.500 0.016 0.000 1.257 55 K HN 0.810 nan 8.250 nan 0.000 0.454 56 Q N 0.445 120.244 119.800 -0.002 0.000 2.290 56 Q HA 0.451 4.791 4.340 0.000 0.000 0.259 56 Q C 0.082 176.073 176.000 -0.016 0.000 0.941 56 Q CA 0.002 55.807 55.803 0.003 0.000 0.912 56 Q CB 1.240 29.974 28.738 -0.007 0.000 1.244 56 Q HN 0.283 nan 8.270 nan 0.000 0.441 57 G N 4.686 113.512 108.800 0.042 0.000 2.361 57 G HA2 0.436 4.396 3.960 0.000 0.000 0.260 57 G HA3 0.436 4.396 3.960 0.000 0.000 0.260 57 G C -0.490 174.406 174.900 -0.005 0.000 1.261 57 G CA -0.243 44.889 45.100 0.053 0.000 0.897 57 G HN 0.662 nan 8.290 nan 0.000 0.499 58 I N 1.335 121.796 120.570 -0.182 0.000 2.647 58 I HA 0.329 4.499 4.170 0.000 0.000 0.295 58 I C -0.450 175.624 176.117 -0.072 0.000 1.078 58 I CA -0.763 60.477 61.300 -0.101 0.000 1.048 58 I CB 2.566 40.494 38.000 -0.120 0.000 1.239 58 I HN 0.164 nan 8.210 nan 0.000 0.421 59 L N 5.468 126.702 121.223 0.019 0.000 2.280 59 L HA 0.517 4.857 4.340 0.000 0.000 0.287 59 L C -0.066 176.800 176.870 -0.006 0.000 1.023 59 L CA -0.465 54.422 54.840 0.078 0.000 0.819 59 L CB 1.301 43.418 42.059 0.095 0.000 1.212 59 L HN 0.502 nan 8.230 nan 0.000 0.420 60 R N 4.627 125.106 120.500 -0.036 0.000 2.198 60 R HA 0.547 4.887 4.340 0.000 0.000 0.339 60 R C -0.992 175.112 176.300 -0.327 0.000 1.020 60 R CA -0.453 55.521 56.100 -0.209 0.000 0.864 60 R CB 0.649 30.791 30.300 -0.263 0.000 1.105 60 R HN 0.562 nan 8.270 nan 0.000 0.463 61 I N 5.377 125.755 120.570 -0.320 0.000 2.336 61 I HA 0.253 4.423 4.170 0.000 0.000 0.292 61 I C -0.733 175.151 176.117 -0.388 0.000 0.991 61 I CA -0.615 60.548 61.300 -0.229 0.000 1.227 61 I CB 1.132 39.095 38.000 -0.062 0.000 1.366 61 I HN 0.502 nan 8.210 nan 0.000 0.466 62 F N 6.571 126.579 119.950 0.097 0.000 2.361 62 F HA 0.413 4.940 4.527 0.000 0.000 0.364 62 F C 0.317 176.152 175.800 0.059 0.000 1.120 62 F CA -0.527 57.520 58.000 0.079 0.000 1.102 62 F CB 0.508 39.547 39.000 0.066 0.000 1.183 62 F HN 0.165 nan 8.300 nan 0.000 0.476 63 L N 3.201 124.533 121.223 0.183 0.000 2.472 63 L HA 0.300 4.641 4.340 0.000 0.000 0.260 63 L C 0.190 177.031 176.870 -0.049 0.000 1.209 63 L CA -0.389 54.462 54.840 0.019 0.000 0.817 63 L CB 0.838 42.878 42.059 -0.032 0.000 1.106 63 L HN 0.560 nan 8.230 nan 0.000 0.479 64 K N 1.118 121.348 120.400 -0.283 0.000 2.397 64 K HA 0.472 4.792 4.320 0.000 0.000 0.253 64 K C -1.908 174.396 176.600 -0.494 0.000 0.932 64 K CA -0.558 55.598 56.287 -0.218 0.000 0.795 64 K CB 1.419 33.870 32.500 -0.082 0.000 1.159 64 K HN 0.297 nan 8.250 nan 0.000 0.424 65 Y N 0.899 121.235 120.300 0.059 0.000 2.406 65 Y HA 0.394 4.944 4.550 0.000 0.000 0.340 65 Y C 0.758 176.677 175.900 0.032 0.000 0.975 65 Y CA -0.701 57.427 58.100 0.046 0.000 1.056 65 Y CB 2.245 40.732 38.460 0.045 0.000 1.210 65 Y HN 0.785 nan 8.280 nan 0.000 0.448 66 G N 1.691 110.576 108.800 0.142 0.000 2.516 66 G HA2 0.273 4.233 3.960 0.000 0.000 0.276 66 G HA3 0.273 4.233 3.960 0.000 0.000 0.276 66 G C -2.499 172.460 174.900 0.098 0.000 1.390 66 G CA -1.765 43.386 45.100 0.085 0.000 1.050 66 G HN 0.409 nan 8.290 nan 0.000 0.519 67 P HA 0.046 nan 4.420 nan 0.000 0.238 67 P C -0.036 177.296 177.300 0.053 0.000 1.434 67 P CA 0.615 63.745 63.100 0.051 0.000 1.292 67 P CB -0.257 31.463 31.700 0.033 0.000 1.804 68 N N -0.996 117.745 118.700 0.067 0.000 2.896 68 N HA -0.148 4.592 4.740 0.000 0.000 0.198 68 N C -0.059 175.498 175.510 0.078 0.000 1.061 68 N CA 1.410 54.485 53.050 0.041 0.000 1.096 68 N CB -1.232 37.263 38.487 0.013 0.000 0.963 68 N HN 0.404 nan 8.380 nan 0.000 0.570 69 E N 1.576 121.845 120.200 0.115 0.000 2.319 69 E HA 0.472 4.822 4.350 0.000 0.000 0.268 69 E C 0.135 176.884 176.600 0.247 0.000 1.050 69 E CA -0.454 56.031 56.400 0.142 0.000 0.878 69 E CB 0.846 30.600 29.700 0.090 0.000 1.066 69 E HN 0.132 nan 8.360 nan 0.000 0.406 70 R N 1.290 121.941 120.500 0.251 0.000 2.442 70 R HA 0.095 4.435 4.340 0.000 0.000 0.291 70 R C 0.426 176.780 176.300 0.090 0.000 1.069 70 R CA -0.232 56.006 56.100 0.230 0.000 1.022 70 R CB 0.483 30.902 30.300 0.199 0.000 0.976 70 R HN 0.380 nan 8.270 nan 0.000 0.443 71 V N 4.213 124.127 119.914 -0.001 0.000 2.649 71 V HA -0.032 4.088 4.120 0.000 0.000 0.248 71 V C 1.070 177.245 176.094 0.134 0.000 1.054 71 V CA 1.071 63.387 62.300 0.027 0.000 1.073 71 V CB -0.046 31.758 31.823 -0.033 0.000 0.699 71 V HN 0.611 nan 8.190 nan 0.000 0.463 72 I N 0.213 120.847 120.570 0.107 0.000 2.315 72 I HA 0.142 4.312 4.170 0.000 0.000 0.291 72 I C 1.238 177.399 176.117 0.074 0.000 1.006 72 I CA 0.097 61.475 61.300 0.130 0.000 1.265 72 I CB 1.602 39.615 38.000 0.022 0.000 1.387 72 I HN 0.032 nan 8.210 nan 0.000 0.475 73 T N 3.893 118.494 114.554 0.079 0.000 3.039 73 T HA 0.201 4.552 4.350 0.000 0.000 0.250 73 T C 0.567 175.283 174.700 0.026 0.000 1.052 73 T CA 0.221 62.356 62.100 0.059 0.000 1.125 73 T CB 0.443 69.357 68.868 0.077 0.000 0.908 73 T HN 0.811 nan 8.240 nan 0.000 0.473 74 G N 0.322 109.118 108.800 -0.007 0.000 2.702 74 G HA2 0.596 4.556 3.960 0.000 0.000 0.296 74 G HA3 0.596 4.556 3.960 0.000 0.000 0.296 74 G C -2.224 172.638 174.900 -0.063 0.000 1.463 74 G CA -0.692 44.399 45.100 -0.015 0.000 0.890 74 G HN 0.198 nan 8.290 nan 0.000 0.534 75 L N 0.891 122.083 121.223 -0.052 0.000 2.436 75 L HA 0.677 5.017 4.340 0.000 0.000 0.268 75 L C -0.525 176.330 176.870 -0.025 0.000 0.974 75 L CA -0.893 53.903 54.840 -0.074 0.000 0.826 75 L CB 2.724 44.726 42.059 -0.096 0.000 1.291 75 L HN 0.527 nan 8.230 nan 0.000 0.406 76 K N 2.929 123.329 120.400 -0.000 0.000 2.498 76 K HA 0.428 4.748 4.320 0.000 0.000 0.254 76 K C -1.210 175.397 176.600 0.012 0.000 0.933 76 K CA -0.843 55.450 56.287 0.010 0.000 0.806 76 K CB 2.824 35.338 32.500 0.023 0.000 1.301 76 K HN 0.476 nan 8.250 nan 0.000 0.432 77 R N 5.441 125.941 120.500 0.000 0.000 2.265 77 R HA 0.207 4.547 4.340 0.000 0.000 0.314 77 R C 0.537 176.839 176.300 0.004 0.000 1.053 77 R CA -0.237 55.862 56.100 -0.000 0.000 0.931 77 R CB 0.518 30.814 30.300 -0.007 0.000 1.024 77 R HN 0.621 nan 8.270 nan 0.000 0.457 78 I N 1.153 121.730 120.570 0.011 0.000 3.700 78 I HA 0.016 4.186 4.170 0.000 0.000 0.232 78 I C 1.010 177.130 176.117 0.006 0.000 1.033 78 I CA 0.365 61.669 61.300 0.007 0.000 1.525 78 I CB -1.381 36.629 38.000 0.017 0.000 1.411 78 I HN 0.443 nan 8.210 nan 0.000 0.458 79 S N 2.588 118.296 115.700 0.013 0.000 2.537 79 S HA 0.159 4.629 4.470 0.000 0.000 0.286 79 S C -0.204 174.404 174.600 0.012 0.000 1.299 79 S CA -0.083 58.128 58.200 0.017 0.000 1.067 79 S CB -0.350 62.869 63.200 0.031 0.000 0.864 79 S HN 0.431 nan 8.310 nan 0.000 0.494 80 K N 3.414 123.820 120.400 0.010 0.000 2.555 80 K HA 0.561 4.881 4.320 0.000 0.000 0.279 80 K C -3.450 173.153 176.600 0.005 0.000 0.986 80 K CA -2.476 53.814 56.287 0.005 0.000 0.880 80 K CB 0.482 32.983 32.500 0.001 0.000 1.474 80 K HN 0.169 nan 8.250 nan 0.000 0.433 81 P HA -0.042 nan 4.420 nan 0.000 0.261 81 P C 0.573 177.873 177.300 0.000 0.000 1.173 81 P CA 2.035 65.136 63.100 0.001 0.000 0.760 81 P CB 0.376 32.076 31.700 -0.001 0.000 0.783 82 G N 2.673 111.473 108.800 -0.000 0.000 2.234 82 G HA2 -0.271 3.690 3.960 0.000 0.000 0.260 82 G HA3 -0.271 3.690 3.960 0.000 0.000 0.260 82 G C 0.046 174.947 174.900 0.001 0.000 0.987 82 G CA 0.241 45.341 45.100 -0.001 0.000 0.625 82 G HN 0.602 nan 8.290 nan 0.000 0.532 83 L N 0.323 121.548 121.223 0.003 0.000 2.435 83 L HA 0.672 5.012 4.340 0.000 0.000 0.259 83 L C 0.161 177.037 176.870 0.011 0.000 1.563 83 L CA -0.776 54.067 54.840 0.005 0.000 0.789 83 L CB 0.632 42.691 42.059 0.000 0.000 0.989 83 L HN 0.091 nan 8.230 nan 0.000 0.522 84 R N 0.584 121.094 120.500 0.018 0.000 2.491 84 R HA 0.570 4.910 4.340 0.000 0.000 0.283 84 R C -0.829 175.500 176.300 0.048 0.000 1.072 84 R CA 0.017 56.137 56.100 0.033 0.000 1.048 84 R CB 1.228 31.548 30.300 0.033 0.000 0.983 84 R HN 0.235 nan 8.270 nan 0.000 0.450 85 V N 5.480 125.429 119.914 0.059 0.000 2.305 85 V HA 0.255 4.375 4.120 0.000 0.000 0.275 85 V C -1.194 174.956 176.094 0.092 0.000 1.020 85 V CA -0.777 61.556 62.300 0.054 0.000 0.811 85 V CB 0.565 32.398 31.823 0.017 0.000 1.031 85 V HN 0.631 nan 8.190 nan 0.000 0.439 86 Y N 4.246 124.536 120.300 -0.017 0.000 2.446 86 Y HA 0.802 5.352 4.550 0.000 0.000 0.338 86 Y C -0.714 175.168 175.900 -0.031 0.000 1.055 86 Y CA -0.849 57.240 58.100 -0.019 0.000 1.101 86 Y CB 2.031 40.483 38.460 -0.014 0.000 1.221 86 Y HN 0.354 nan 8.280 nan 0.000 0.460 87 V N 6.874 126.303 119.914 -0.809 0.000 2.686 87 V HA 0.365 4.485 4.120 0.000 0.000 0.306 87 V C -0.830 174.809 176.094 -0.758 0.000 1.065 87 V CA -1.056 60.904 62.300 -0.566 0.000 0.894 87 V CB 1.916 33.541 31.823 -0.330 0.000 1.004 87 V HN 0.823 nan 8.190 nan 0.000 0.424 88 K N 2.916 123.050 120.400 -0.444 0.000 2.138 88 K HA 0.461 4.781 4.320 0.000 0.000 0.251 88 K C 1.394 177.846 176.600 -0.247 0.000 1.015 88 K CA 0.300 56.433 56.287 -0.257 0.000 0.917 88 K CB 1.005 33.473 32.500 -0.053 0.000 1.021 88 K HN 0.804 nan 8.250 nan 0.000 0.485 89 A N 1.503 124.275 122.820 -0.080 0.000 1.903 89 A HA -0.267 4.053 4.320 0.000 0.000 0.219 89 A C 1.940 179.504 177.584 -0.034 0.000 1.191 89 A CA 2.431 54.444 52.037 -0.039 0.000 0.638 89 A CB -1.255 17.765 19.000 0.034 0.000 0.823 89 A HN 0.971 nan 8.150 nan 0.000 0.451 90 H N -0.398 118.657 119.070 -0.025 0.000 2.524 90 H HA 0.096 4.652 4.556 0.000 0.000 0.282 90 H C 1.333 176.647 175.328 -0.024 0.000 1.016 90 H CA 1.197 57.234 56.048 -0.018 0.000 1.270 90 H CB -0.275 29.483 29.762 -0.007 0.000 1.394 90 H HN 0.713 nan 8.280 nan 0.000 0.568 91 E N 1.174 121.044 120.200 -0.550 0.000 2.481 91 E HA 0.158 4.508 4.350 0.000 0.000 0.198 91 E C -0.229 176.248 176.600 -0.205 0.000 1.027 91 E CA -0.153 56.017 56.400 -0.383 0.000 0.900 91 E CB 0.542 29.954 29.700 -0.480 0.000 0.993 91 E HN 0.163 nan 8.360 nan 0.000 0.482 92 V N 5.103 124.917 119.914 -0.167 0.000 2.509 92 V HA 0.018 4.138 4.120 0.000 0.000 0.297 92 V C -1.615 174.442 176.094 -0.062 0.000 1.014 92 V CA -1.027 61.206 62.300 -0.111 0.000 1.127 92 V CB -0.185 31.586 31.823 -0.087 0.000 0.925 92 V HN 0.226 nan 8.190 nan 0.000 0.480 93 P HA 0.021 nan 4.420 nan 0.000 0.265 93 P C -0.398 176.907 177.300 0.009 0.000 1.193 93 P CA -0.227 62.869 63.100 -0.007 0.000 0.765 93 P CB 0.547 32.258 31.700 0.018 0.000 0.823 94 R N 3.351 123.859 120.500 0.013 0.000 2.296 94 R HA 0.287 4.627 4.340 0.000 0.000 0.327 94 R C -0.919 175.402 176.300 0.034 0.000 1.137 94 R CA -0.525 55.586 56.100 0.018 0.000 1.020 94 R CB 0.015 30.324 30.300 0.014 0.000 1.110 94 R HN 0.252 nan 8.270 nan 0.000 0.499 95 V N 7.035 126.976 119.914 0.046 0.000 2.427 95 V HA 0.113 4.233 4.120 0.000 0.000 0.268 95 V C 0.920 177.045 176.094 0.051 0.000 1.046 95 V CA -0.399 61.944 62.300 0.072 0.000 0.970 95 V CB 0.899 32.780 31.823 0.096 0.000 1.001 95 V HN 0.681 nan 8.190 nan 0.000 0.476 96 L N 3.800 125.055 121.223 0.054 0.000 2.506 96 L HA 0.056 4.397 4.340 0.000 0.000 0.281 96 L C 0.918 177.811 176.870 0.038 0.000 1.228 96 L CA 0.053 54.916 54.840 0.040 0.000 0.850 96 L CB -0.009 42.073 42.059 0.039 0.000 1.110 96 L HN 0.654 nan 8.230 nan 0.000 0.496 97 N N 1.132 119.846 118.700 0.024 0.000 2.440 97 N HA 0.241 4.981 4.740 0.000 0.000 0.265 97 N C 0.710 176.234 175.510 0.023 0.000 1.239 97 N CA 1.322 54.382 53.050 0.016 0.000 0.909 97 N CB 0.619 39.109 38.487 0.006 0.000 1.066 97 N HN 0.760 nan 8.380 nan 0.000 0.474 98 G N 2.382 111.198 108.800 0.027 0.000 2.195 98 G HA2 -0.234 3.726 3.960 0.000 0.000 0.224 98 G HA3 -0.234 3.726 3.960 0.000 0.000 0.224 98 G C 0.369 175.309 174.900 0.067 0.000 0.990 98 G CA 0.109 45.231 45.100 0.036 0.000 0.639 98 G HN 0.500 nan 8.290 nan 0.000 0.514 99 L N 1.302 122.574 121.223 0.081 0.000 2.628 99 L HA 0.600 4.940 4.340 0.000 0.000 0.229 99 L C 1.609 178.577 176.870 0.163 0.000 1.137 99 L CA 1.562 56.480 54.840 0.128 0.000 0.909 99 L CB 0.127 42.266 42.059 0.133 0.000 1.137 99 L HN 1.466 nan 8.230 nan 0.000 0.470 100 G N -0.441 108.408 108.800 0.082 0.000 2.447 100 G HA2 -0.061 3.899 3.960 0.000 0.000 0.220 100 G HA3 -0.061 3.899 3.960 0.000 0.000 0.220 100 G C -1.180 173.596 174.900 -0.206 0.000 1.261 100 G CA -0.565 44.497 45.100 -0.064 0.000 1.000 100 G HN -0.082 nan 8.290 nan 0.000 0.515 101 I N 0.679 120.921 120.570 -0.546 0.000 2.656 101 I HA 0.715 4.886 4.170 0.000 0.000 0.292 101 I C 0.358 176.113 176.117 -0.603 0.000 1.144 101 I CA 0.113 61.183 61.300 -0.383 0.000 1.038 101 I CB 1.984 39.906 38.000 -0.129 0.000 1.244 101 I HN 1.478 nan 8.210 nan 0.000 0.420 102 A N 7.288 129.948 122.820 -0.267 0.000 2.305 102 A HA 0.861 5.181 4.320 0.000 0.000 0.322 102 A C -0.730 176.817 177.584 -0.061 0.000 1.187 102 A CA -0.391 51.601 52.037 -0.075 0.000 0.825 102 A CB 0.475 19.535 19.000 0.099 0.000 1.164 102 A HN 0.596 nan 8.150 nan 0.000 0.498 103 I N 3.318 123.865 120.570 -0.038 0.000 2.389 103 I HA 0.318 4.489 4.170 0.000 0.000 0.288 103 I C -0.732 175.375 176.117 -0.017 0.000 0.999 103 I CA -0.358 60.919 61.300 -0.038 0.000 1.129 103 I CB 1.378 39.346 38.000 -0.053 0.000 1.288 103 I HN 0.416 nan 8.210 nan 0.000 0.444 104 L N 4.314 125.525 121.223 -0.020 0.000 2.334 104 L HA 0.468 4.808 4.340 0.000 0.000 0.273 104 L C 0.088 176.952 176.870 -0.009 0.000 1.013 104 L CA -0.533 54.297 54.840 -0.018 0.000 0.816 104 L CB 1.894 43.933 42.059 -0.033 0.000 1.278 104 L HN 0.505 nan 8.230 nan 0.000 0.431 105 S N 1.411 117.113 115.700 0.004 0.000 2.422 105 S HA 0.611 5.082 4.470 0.000 0.000 0.308 105 S C -0.083 174.533 174.600 0.027 0.000 1.097 105 S CA -0.339 57.870 58.200 0.014 0.000 1.099 105 S CB 0.518 63.732 63.200 0.023 0.000 0.976 105 S HN 0.814 nan 8.310 nan 0.000 0.471 106 T N 0.901 115.468 114.554 0.021 0.000 2.831 106 T HA 0.449 4.799 4.350 0.000 0.000 0.287 106 T C 1.342 176.062 174.700 0.033 0.000 1.070 106 T CA -0.016 62.103 62.100 0.032 0.000 1.010 106 T CB 0.814 69.690 68.868 0.014 0.000 1.264 106 T HN 0.564 nan 8.240 nan 0.000 0.532 107 S N -0.297 115.427 115.700 0.040 0.000 2.447 107 S HA -0.091 4.379 4.470 0.000 0.000 0.233 107 S C 1.328 175.940 174.600 0.020 0.000 1.006 107 S CA 0.624 58.843 58.200 0.032 0.000 0.957 107 S CB -0.676 62.546 63.200 0.037 0.000 0.773 107 S HN 0.760 nan 8.310 nan 0.000 0.507 108 Q N 1.269 121.079 119.800 0.017 0.000 2.204 108 Q HA 0.476 4.817 4.340 0.000 0.000 0.209 108 Q C 0.857 176.861 176.000 0.007 0.000 0.861 108 Q CA 0.015 55.825 55.803 0.011 0.000 0.971 108 Q CB 0.536 29.279 28.738 0.009 0.000 1.095 108 Q HN 0.684 nan 8.270 nan 0.000 0.486 109 G N 0.179 108.983 108.800 0.008 0.000 2.582 109 G HA2 -0.212 3.748 3.960 0.000 0.000 0.222 109 G HA3 -0.212 3.748 3.960 0.000 0.000 0.222 109 G C -0.751 174.149 174.900 -0.000 0.000 1.311 109 G CA -0.881 44.221 45.100 0.003 0.000 0.915 109 G HN 0.042 nan 8.290 nan 0.000 0.528 110 V N 1.168 121.078 119.914 -0.006 0.000 2.488 110 V HA 0.627 4.747 4.120 0.000 0.000 0.277 110 V C 0.826 176.913 176.094 -0.012 0.000 1.046 110 V CA 0.257 62.550 62.300 -0.011 0.000 0.986 110 V CB 0.467 32.278 31.823 -0.020 0.000 0.989 110 V HN 0.692 nan 8.190 nan 0.000 0.475 111 L N 3.690 124.905 121.223 -0.013 0.000 2.409 111 L HA 0.633 4.973 4.340 0.000 0.000 0.255 111 L C 0.238 177.097 176.870 -0.018 0.000 1.027 111 L CA -0.805 54.028 54.840 -0.013 0.000 0.834 111 L CB 2.728 44.781 42.059 -0.010 0.000 1.426 111 L HN 0.652 nan 8.230 nan 0.000 0.411 112 T N -4.153 110.391 114.554 -0.016 0.000 2.874 112 T HA 0.112 4.462 4.350 0.000 0.000 0.281 112 T C 0.848 175.536 174.700 -0.020 0.000 0.994 112 T CA -0.335 61.752 62.100 -0.022 0.000 1.015 112 T CB 0.978 69.837 68.868 -0.015 0.000 1.028 112 T HN 0.790 nan 8.240 nan 0.000 0.523 113 D N 0.473 120.860 120.400 -0.021 0.000 2.158 113 D HA -0.262 4.378 4.640 0.000 0.000 0.197 113 D C 1.627 177.920 176.300 -0.012 0.000 0.995 113 D CA 1.266 55.257 54.000 -0.015 0.000 0.846 113 D CB -0.129 40.670 40.800 -0.001 0.000 0.941 113 D HN 0.712 nan 8.370 nan 0.000 0.456 114 K N 1.004 121.399 120.400 -0.009 0.000 2.097 114 K HA -0.137 4.183 4.320 0.000 0.000 0.205 114 K C 2.100 178.697 176.600 -0.005 0.000 1.050 114 K CA 1.021 57.306 56.287 -0.005 0.000 0.938 114 K CB 0.138 32.636 32.500 -0.003 0.000 0.718 114 K HN 0.092 nan 8.250 nan 0.000 0.442 115 E N -0.137 120.059 120.200 -0.006 0.000 2.107 115 E HA -0.103 4.247 4.350 0.000 0.000 0.191 115 E C 1.913 178.510 176.600 -0.006 0.000 0.982 115 E CA 0.781 57.178 56.400 -0.005 0.000 0.809 115 E CB -0.007 29.691 29.700 -0.004 0.000 0.756 115 E HN 0.420 nan 8.360 nan 0.000 0.459 116 A N 1.535 124.347 122.820 -0.012 0.000 1.902 116 A HA -0.197 4.123 4.320 0.000 0.000 0.217 116 A C 2.049 179.625 177.584 -0.014 0.000 1.181 116 A CA 1.240 53.267 52.037 -0.017 0.000 0.623 116 A CB -0.331 18.651 19.000 -0.030 0.000 0.818 116 A HN 0.067 nan 8.150 nan 0.000 0.443 117 R N -0.240 120.253 120.500 -0.012 0.000 2.073 117 R HA -0.184 4.156 4.340 0.000 0.000 0.234 117 R C 2.618 178.918 176.300 0.000 0.000 1.134 117 R CA 1.680 57.776 56.100 -0.006 0.000 0.952 117 R CB -0.464 29.834 30.300 -0.004 0.000 0.850 117 R HN 0.920 nan 8.270 nan 0.000 0.433 118 Q N 0.927 120.727 119.800 0.000 0.000 2.170 118 Q HA -0.140 4.200 4.340 0.000 0.000 0.203 118 Q C 1.295 177.297 176.000 0.003 0.000 0.976 118 Q CA 1.420 57.224 55.803 0.002 0.000 0.858 118 Q CB -0.077 28.662 28.738 0.002 0.000 0.907 118 Q HN 0.213 nan 8.270 nan 0.000 0.433 119 K N 0.084 120.485 120.400 0.002 0.000 2.400 119 K HA 0.095 4.415 4.320 0.000 0.000 0.194 119 K C 0.537 177.141 176.600 0.006 0.000 1.033 119 K CA 0.451 56.740 56.287 0.004 0.000 1.021 119 K CB 0.315 32.816 32.500 0.003 0.000 0.808 119 K HN 0.481 nan 8.250 nan 0.000 0.505 120 G N 2.356 111.159 108.800 0.006 0.000 2.256 120 G HA2 -0.237 3.723 3.960 0.000 0.000 0.272 120 G HA3 -0.237 3.723 3.960 0.000 0.000 0.272 120 G C -0.113 174.794 174.900 0.011 0.000 1.076 120 G CA 0.745 45.851 45.100 0.011 0.000 0.882 120 G HN 0.323 nan 8.290 nan 0.000 0.497 121 T N -1.420 113.133 114.554 -0.000 0.000 2.906 121 T HA 0.830 5.180 4.350 0.000 0.000 0.295 121 T C 0.728 175.406 174.700 -0.037 0.000 1.075 121 T CA 0.819 62.918 62.100 -0.003 0.000 1.005 121 T CB 1.734 70.605 68.868 0.005 0.000 1.136 121 T HN 1.316 nan 8.240 nan 0.000 0.498 122 G N -0.130 108.636 108.800 -0.057 0.000 2.887 122 G HA2 0.856 4.816 3.960 0.000 0.000 0.277 122 G HA3 0.856 4.816 3.960 0.000 0.000 0.277 122 G C 0.036 174.834 174.900 -0.171 0.000 1.346 122 G CA -0.308 44.688 45.100 -0.175 0.000 1.058 122 G HN 1.316 nan 8.290 nan 0.000 0.535 123 G N -1.591 106.986 108.800 -0.372 0.000 2.323 123 G HA2 0.387 4.347 3.960 0.000 0.000 0.291 123 G HA3 0.387 4.347 3.960 0.000 0.000 0.291 123 G C -1.573 173.221 174.900 -0.176 0.000 1.278 123 G CA -0.592 44.425 45.100 -0.138 0.000 0.860 123 G HN 0.666 nan 8.290 nan 0.000 0.504 124 E N -0.102 120.137 120.200 0.065 0.000 2.200 124 E HA 0.495 4.845 4.350 0.000 0.000 0.283 124 E C -0.011 176.598 176.600 0.016 0.000 1.015 124 E CA -0.592 55.861 56.400 0.089 0.000 0.819 124 E CB 0.752 30.529 29.700 0.128 0.000 1.081 124 E HN 0.335 nan 8.360 nan 0.000 0.397 125 I N 7.547 128.118 120.570 0.002 0.000 2.363 125 I HA 0.064 4.234 4.170 0.000 0.000 0.292 125 I C 1.289 177.417 176.117 0.018 0.000 1.075 125 I CA 0.054 61.356 61.300 0.004 0.000 1.333 125 I CB 0.415 38.418 38.000 0.005 0.000 1.415 125 I HN 0.682 nan 8.210 nan 0.000 0.502 126 I N 3.205 123.783 120.570 0.013 0.000 3.462 126 I HA 0.486 4.656 4.170 0.000 0.000 0.290 126 I C 0.795 176.918 176.117 0.009 0.000 1.236 126 I CA 0.180 61.486 61.300 0.010 0.000 1.418 126 I CB 0.317 38.318 38.000 0.002 0.000 1.102 126 I HN 0.518 nan 8.210 nan 0.000 0.441 127 A N -0.073 122.756 122.820 0.016 0.000 2.612 127 A HA 0.683 5.003 4.320 0.000 0.000 0.293 127 A C -2.171 175.451 177.584 0.064 0.000 1.075 127 A CA -0.377 51.671 52.037 0.019 0.000 0.680 127 A CB 1.100 20.082 19.000 -0.030 0.000 1.279 127 A HN 0.251 nan 8.150 nan 0.000 0.411 128 Y N 0.358 120.609 120.300 -0.081 0.000 2.442 128 Y HA 0.623 5.173 4.550 0.000 0.000 0.344 128 Y C -1.149 174.666 175.900 -0.141 0.000 0.976 128 Y CA -0.516 57.531 58.100 -0.088 0.000 1.040 128 Y CB 2.215 40.637 38.460 -0.063 0.000 1.228 128 Y HN 0.643 nan 8.280 nan 0.000 0.451 129 V N 7.341 126.964 119.914 -0.484 0.000 2.709 129 V HA 0.579 4.699 4.120 0.000 0.000 0.308 129 V C -0.715 175.073 176.094 -0.509 0.000 1.062 129 V CA -0.773 61.220 62.300 -0.512 0.000 0.901 129 V CB 1.728 33.077 31.823 -0.789 0.000 1.003 129 V HN 0.813 nan 8.190 nan 0.000 0.425 130 I N 0.000 120.406 120.570 -0.273 0.000 2.984 130 I HA 0.000 4.170 4.170 0.000 0.000 0.288 130 I CA 0.000 61.301 61.300 0.001 0.000 1.566 130 I CB 0.000 38.086 38.000 0.144 0.000 1.214 130 I HN 0.000 nan 8.210 nan 0.000 0.494