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 5nuc_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTXKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV 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 0.000 177.004 176.870 0.223 0.000 1.165 7 L CA 0.000 54.951 54.840 0.185 0.000 0.813 7 L CB 0.000 42.179 42.059 0.200 0.000 0.961 8 H N 2.441 121.591 119.070 0.134 0.000 2.759 8 H HA 0.305 nan 4.556 nan 0.000 0.354 8 H C -1.556 173.838 175.328 0.111 0.000 1.074 8 H CA -0.010 56.100 56.048 0.103 0.000 1.226 8 H CB 3.193 33.021 29.762 0.110 0.000 1.648 8 H HN 0.287 8.761 8.280 0.324 0.000 0.529 9 K N 3.187 123.347 120.400 -0.400 0.000 2.185 9 K HA 0.177 nan 4.320 nan 0.000 0.271 9 K C -0.763 175.659 176.600 -0.297 0.000 1.013 9 K CA -0.416 55.704 56.287 -0.278 0.000 0.943 9 K CB 0.877 33.189 32.500 -0.314 0.000 0.998 9 K HN 0.329 8.268 8.250 -0.518 0.000 0.468 10 E N 0.858 121.034 120.200 -0.039 0.000 2.340 10 E HA 0.462 nan 4.350 nan 0.000 0.273 10 E C -2.546 174.100 176.600 0.077 0.000 0.891 10 E CA -3.196 53.262 56.400 0.096 0.000 0.757 10 E CB 3.022 32.923 29.700 0.336 0.000 1.231 10 E HN 0.090 8.440 8.360 -0.017 0.000 0.439 11 P HA 0.261 nan 4.420 nan 0.000 0.274 11 P C -2.133 175.221 177.300 0.090 0.000 1.231 11 P CA -0.239 62.890 63.100 0.048 0.000 0.790 11 P CB 0.466 32.185 31.700 0.031 0.000 0.951 12 A N 0.737 123.583 122.820 0.043 0.000 2.593 12 A HA 0.658 nan 4.320 nan 0.000 0.290 12 A C -2.237 175.354 177.584 0.012 0.000 1.126 12 A CA -0.903 51.164 52.037 0.050 0.000 0.695 12 A CB 3.566 22.537 19.000 -0.048 0.000 1.290 12 A HN 0.017 8.174 8.150 0.012 0.000 0.414 13 T N 0.659 115.227 114.554 0.022 0.000 2.841 13 T HA 0.436 nan 4.350 nan 0.000 0.285 13 T C -0.911 173.796 174.700 0.012 0.000 0.991 13 T CA -0.485 61.623 62.100 0.014 0.000 0.966 13 T CB 1.802 70.685 68.868 0.025 0.000 0.962 13 T HN 0.006 8.276 8.240 0.049 0.000 0.438 14 L N 6.743 127.965 121.223 -0.001 0.000 2.455 14 L HA 0.115 nan 4.340 nan 0.000 0.272 14 L C -0.935 175.946 176.870 0.018 0.000 1.174 14 L CA 1.229 56.071 54.840 0.002 0.000 0.869 14 L CB 0.402 42.457 42.059 -0.007 0.000 1.130 14 L HN 0.574 8.801 8.230 -0.005 0.000 0.474 15 I N 4.782 125.371 120.570 0.031 0.000 3.194 15 I HA 0.129 nan 4.170 nan 0.000 0.271 15 I C -0.676 175.458 176.117 0.029 0.000 1.150 15 I CA 1.022 62.343 61.300 0.035 0.000 1.440 15 I CB 1.640 39.672 38.000 0.052 0.000 1.276 15 I HN 0.455 8.687 8.210 0.036 0.000 0.457 16 K N -0.171 120.249 120.400 0.032 0.000 2.575 16 K HA 0.116 nan 4.320 nan 0.000 0.255 16 K C -2.563 174.053 176.600 0.028 0.000 0.953 16 K CA -0.130 56.173 56.287 0.026 0.000 0.840 16 K CB 2.880 35.397 32.500 0.027 0.000 1.303 16 K HN -0.546 7.728 8.250 0.041 0.000 0.438 17 A N 5.562 128.393 122.820 0.019 0.000 2.354 17 A HA 0.297 nan 4.320 nan 0.000 0.281 17 A C -0.436 177.162 177.584 0.023 0.000 1.174 17 A CA 0.162 52.212 52.037 0.021 0.000 0.828 17 A CB -0.227 18.780 19.000 0.012 0.000 1.099 17 A HN 0.493 8.652 8.150 0.014 0.000 0.516 18 I N 2.876 123.463 120.570 0.028 0.000 2.522 18 I HA 0.057 nan 4.170 nan 0.000 0.240 18 I C -0.090 176.041 176.117 0.023 0.000 1.078 18 I CA 1.917 63.230 61.300 0.023 0.000 1.422 18 I CB 1.170 39.183 38.000 0.022 0.000 1.188 18 I HN 0.034 8.264 8.210 0.034 0.000 0.442 19 D N -3.067 117.351 120.400 0.029 0.000 3.009 19 D HA 0.163 nan 4.640 nan 0.000 0.318 19 D C 1.375 177.702 176.300 0.044 0.000 1.273 19 D CA -1.123 52.897 54.000 0.033 0.000 1.001 19 D CB 0.890 41.706 40.800 0.027 0.000 1.411 19 D HN -0.454 7.935 8.370 0.032 0.000 0.577 20 G N -3.942 104.889 108.800 0.051 0.000 2.450 20 G HA2 -0.303 nan 3.960 nan 0.000 0.220 20 G HA3 -0.303 nan 3.960 nan 0.000 0.220 20 G C -0.781 174.157 174.900 0.062 0.000 1.130 20 G CA 2.267 47.406 45.100 0.066 0.000 0.760 20 G HN 0.411 8.729 8.290 0.046 0.000 0.557 21 D N -5.806 114.626 120.400 0.052 0.000 2.527 21 D HA 0.180 nan 4.640 nan 0.000 0.224 21 D C -0.673 175.658 176.300 0.051 0.000 1.217 21 D CA -0.895 53.136 54.000 0.053 0.000 0.819 21 D CB 0.628 41.463 40.800 0.058 0.000 1.061 21 D HN -0.666 7.889 8.370 0.046 -0.158 0.515 25 L N 0.556 121.901 121.223 0.205 0.000 2.376 25 L HA 0.816 nan 4.340 nan 0.000 0.258 25 L C -2.073 174.921 176.870 0.207 0.000 1.013 25 L CA -1.310 53.617 54.840 0.146 0.000 0.822 25 L CB 4.212 46.280 42.059 0.016 0.000 1.388 25 L HN 0.878 9.184 8.230 0.301 0.105 0.413 26 M N 1.571 121.261 119.600 0.150 0.000 2.080 26 M HA 0.362 nan 4.480 nan 0.000 0.350 26 M C -2.311 174.123 176.300 0.222 0.000 1.173 26 M CA -1.485 53.911 55.300 0.161 0.000 1.052 26 M CB 0.893 33.547 32.600 0.090 0.000 1.577 26 M HN 0.532 8.774 8.290 0.098 0.107 0.455 27 Y N 8.232 128.622 120.300 0.151 0.000 2.373 27 Y HA 0.238 nan 4.550 nan 0.000 0.336 27 Y C -1.224 174.771 175.900 0.158 0.000 0.979 27 Y CA -0.763 57.441 58.100 0.173 0.000 1.080 27 Y CB 2.897 41.560 38.460 0.338 0.000 1.190 27 Y HN 0.969 9.343 8.280 0.334 0.106 0.446 28 K N 7.137 127.187 120.400 -0.583 0.000 3.069 28 K HA -0.405 nan 4.320 nan 0.000 0.267 28 K C -0.241 176.271 176.600 -0.147 0.000 1.082 28 K CA 0.712 56.735 56.287 -0.439 0.000 0.782 28 K CB -1.430 30.734 32.500 -0.560 0.000 1.230 28 K HN 0.923 8.837 8.250 -0.560 0.000 0.488 29 G N -5.586 103.172 108.800 -0.071 0.000 2.225 29 G HA2 -0.340 nan 3.960 nan 0.000 0.254 29 G HA3 -0.340 nan 3.960 nan 0.000 0.254 29 G C -1.415 173.502 174.900 0.027 0.000 0.988 29 G CA 0.136 45.229 45.100 -0.013 0.000 0.625 29 G HN -0.093 8.131 8.290 -0.073 0.023 0.527 30 Q N 0.994 120.829 119.800 0.059 0.000 2.312 30 Q HA 0.553 nan 4.340 nan 0.000 0.263 30 Q C -2.572 173.516 176.000 0.147 0.000 0.995 30 Q CA -3.479 52.381 55.803 0.095 0.000 0.853 30 Q CB 0.863 29.658 28.738 0.096 0.000 1.300 30 Q HN 0.002 8.117 8.270 0.050 0.185 0.448 31 P HA 0.407 nan 4.420 nan 0.000 0.276 31 P C -1.294 176.093 177.300 0.145 0.000 1.230 31 P CA -0.063 63.116 63.100 0.133 0.000 0.776 31 P CB 0.363 32.116 31.700 0.088 0.000 0.888 32 M N -0.165 119.549 119.600 0.189 0.000 2.562 32 M HA 0.352 nan 4.480 nan 0.000 0.281 32 M C -2.294 174.105 176.300 0.165 0.000 1.195 32 M CA -0.143 55.240 55.300 0.138 0.000 0.888 32 M CB 3.332 35.993 32.600 0.102 0.000 1.731 32 M HN 0.740 9.170 8.290 0.233 0.000 0.493 33 T N 0.911 115.500 114.554 0.059 0.000 2.856 33 T HA 0.298 nan 4.350 nan 0.000 0.292 33 T C -1.347 173.340 174.700 -0.022 0.000 0.980 33 T CA -1.022 61.124 62.100 0.077 0.000 1.091 33 T CB 0.739 69.629 68.868 0.037 0.000 0.936 33 T HN 0.337 8.584 8.240 0.012 0.000 0.503 34 F N 3.573 123.526 119.950 0.006 0.000 2.538 34 F HA 0.783 nan 4.527 nan 0.000 0.325 34 F C -1.148 174.642 175.800 -0.018 0.000 1.066 34 F CA -1.182 56.809 58.000 -0.015 0.000 0.946 34 F CB 3.574 42.545 39.000 -0.049 0.000 1.199 34 F HN 0.041 8.518 8.300 0.295 0.000 0.473 35 R N 1.955 122.533 120.500 0.130 0.000 2.561 35 R HA 0.442 nan 4.340 nan 0.000 0.297 35 R C -1.598 174.747 176.300 0.074 0.000 0.969 35 R CA -2.113 54.029 56.100 0.070 0.000 0.879 35 R CB 2.997 33.306 30.300 0.014 0.000 1.178 35 R HN 0.845 9.181 8.270 0.111 0.000 0.445 36 L N 5.455 126.714 121.223 0.059 0.000 2.455 36 L HA 0.122 nan 4.340 nan 0.000 0.272 36 L C -0.112 176.771 176.870 0.022 0.000 1.174 36 L CA 0.227 55.090 54.840 0.038 0.000 0.869 36 L CB -0.107 41.981 42.059 0.049 0.000 1.130 36 L HN 0.231 8.497 8.230 0.061 0.000 0.474 37 L N 3.965 125.154 121.223 -0.056 0.000 2.426 37 L HA -0.166 nan 4.340 nan 0.000 0.271 37 L C 0.229 177.131 176.870 0.054 0.000 1.169 37 L CA 0.937 55.724 54.840 -0.089 0.000 0.836 37 L CB 0.432 42.226 42.059 -0.441 0.000 1.112 37 L HN 0.033 8.196 8.230 -0.112 0.000 0.465 38 L N -4.155 117.118 121.223 0.084 0.000 4.696 38 L HA -0.319 nan 4.340 nan 0.000 0.425 38 L C -0.735 176.194 176.870 0.097 0.000 1.115 38 L CA 0.775 55.681 54.840 0.109 0.000 0.996 38 L CB -1.973 40.196 42.059 0.183 0.000 2.077 38 L HN 0.473 8.742 8.230 0.064 0.000 0.792 39 V N -9.053 110.930 119.914 0.116 0.000 3.160 39 V HA 0.775 nan 4.120 nan 0.000 0.310 39 V C -2.280 173.891 176.094 0.129 0.000 1.181 39 V CA -3.042 59.311 62.300 0.088 0.000 1.047 39 V CB 4.394 36.259 31.823 0.070 0.000 1.068 39 V HN -0.993 7.230 8.190 0.133 0.047 0.441 40 D N 0.243 120.685 120.400 0.069 0.000 2.616 40 D HA 0.473 nan 4.640 nan 0.000 0.238 40 D C -1.180 175.134 176.300 0.023 0.000 1.354 40 D CA -0.633 53.420 54.000 0.089 0.000 0.970 40 D CB 3.470 44.312 40.800 0.071 0.000 1.369 40 D HN -0.085 8.300 8.370 0.025 0.000 0.585 41 T N 2.260 116.834 114.554 0.033 0.000 2.913 41 T HA 0.504 nan 4.350 nan 0.000 0.287 41 T C -1.650 173.058 174.700 0.012 0.000 1.008 41 T CA -3.182 58.921 62.100 0.006 0.000 1.067 41 T CB -0.815 68.067 68.868 0.024 0.000 0.996 41 T HN -0.237 8.297 8.240 0.056 -0.261 0.513 42 P HA -0.015 nan 4.420 nan 0.000 0.269 42 P C -1.328 175.985 177.300 0.021 0.000 1.209 42 P CA -0.324 62.782 63.100 0.010 0.000 0.776 42 P CB 0.629 32.341 31.700 0.020 0.000 0.876 43 E N 2.791 123.003 120.200 0.020 0.000 2.398 43 E HA -0.067 nan 4.350 nan 0.000 0.263 43 E C 0.981 177.594 176.600 0.022 0.000 1.046 43 E CA 0.585 57.000 56.400 0.026 0.000 0.908 43 E CB 1.638 31.355 29.700 0.028 0.000 0.963 43 E HN 0.300 9.041 8.360 0.014 -0.373 0.431 44 T N -1.556 113.013 114.554 0.025 0.000 3.080 44 T HA 0.315 nan 4.350 nan 0.000 0.280 44 T C 0.081 174.792 174.700 0.019 0.000 0.926 44 T CA 0.529 62.640 62.100 0.018 0.000 0.883 44 T CB 0.288 69.165 68.868 0.015 0.000 1.194 44 T HN 0.105 8.362 8.240 0.029 0.000 0.541 45 K N 0.272 120.690 120.400 0.031 0.000 2.324 45 K HA 0.181 nan 4.320 nan 0.000 0.222 45 K C -0.031 176.594 176.600 0.042 0.000 1.107 45 K CA -0.133 56.168 56.287 0.022 0.000 0.873 45 K CB 1.141 33.646 32.500 0.007 0.000 1.270 45 K HN -0.307 8.234 8.250 0.041 -0.267 0.456 46 H N 4.122 123.178 119.070 -0.023 0.000 3.217 46 H HA 0.036 nan 4.556 nan 0.000 0.272 46 H C -0.598 174.724 175.328 -0.011 0.000 0.929 46 H CA -0.364 55.672 56.048 -0.020 0.000 1.425 46 H CB -0.040 29.707 29.762 -0.024 0.000 1.505 46 H HN -0.585 8.064 8.280 0.151 -0.278 0.542 47 P HA -0.189 nan 4.420 nan 0.000 0.218 47 P C 0.096 177.502 177.300 0.176 0.000 1.146 47 P CA 1.923 65.091 63.100 0.113 0.000 0.813 47 P CB 0.141 31.860 31.700 0.032 0.000 0.778 48 K N -2.250 118.371 120.400 0.368 0.000 2.103 48 K HA -0.248 nan 4.320 nan 0.000 0.207 48 K C 1.504 178.130 176.600 0.043 0.000 1.048 48 K CA 2.503 58.883 56.287 0.155 0.000 0.930 48 K CB 0.322 32.829 32.500 0.012 0.000 0.716 48 K HN -0.348 8.330 8.250 0.747 0.020 0.444 49 K N -5.198 115.228 120.400 0.042 0.000 2.348 49 K HA -0.004 nan 4.320 nan 0.000 0.194 49 K C 0.367 176.983 176.600 0.027 0.000 1.052 49 K CA -0.192 56.100 56.287 0.009 0.000 1.004 49 K CB 1.672 34.164 32.500 -0.013 0.000 0.873 49 K HN -0.481 7.716 8.250 0.112 0.120 0.523 50 G N 0.034 108.866 108.800 0.052 0.000 2.645 50 G HA2 -0.410 nan 3.960 nan 0.000 0.246 50 G HA3 -0.410 nan 3.960 nan 0.000 0.246 50 G C -1.208 173.704 174.900 0.020 0.000 1.322 50 G CA -0.348 44.772 45.100 0.033 0.000 0.898 50 G HN -0.441 7.711 8.290 0.089 0.192 0.573 51 V N 1.958 121.876 119.914 0.005 0.000 2.322 51 V HA 0.026 nan 4.120 nan 0.000 0.258 51 V C -0.121 175.963 176.094 -0.017 0.000 1.074 51 V CA -0.065 62.232 62.300 -0.005 0.000 0.909 51 V CB -0.826 30.989 31.823 -0.013 0.000 1.090 51 V HN 0.141 8.332 8.190 0.002 0.000 0.486 52 E N 8.265 128.458 120.200 -0.012 0.000 2.374 52 E HA 0.084 nan 4.350 nan 0.000 0.260 52 E C -0.695 175.883 176.600 -0.037 0.000 1.101 52 E CA -0.929 55.460 56.400 -0.019 0.000 0.907 52 E CB 1.291 30.986 29.700 -0.008 0.000 1.014 52 E HN 0.024 8.384 8.360 -0.001 0.000 0.427 53 K N 0.974 121.341 120.400 -0.054 0.000 2.472 53 K HA -0.181 nan 4.320 nan 0.000 0.280 53 K C -0.208 176.373 176.600 -0.032 0.000 1.028 53 K CA 1.080 57.280 56.287 -0.144 0.000 1.045 53 K CB -0.628 31.776 32.500 -0.160 0.000 0.902 53 K HN 0.330 8.557 8.250 -0.040 0.000 0.478 54 Y N -1.262 119.000 120.300 -0.064 0.000 4.936 54 Y HA -0.341 nan 4.550 nan 0.000 0.266 54 Y C 1.029 176.897 175.900 -0.053 0.000 0.909 54 Y CA 1.398 59.456 58.100 -0.070 0.000 1.828 54 Y CB -1.878 36.515 38.460 -0.112 0.000 1.283 54 Y HN 0.342 8.390 8.280 -0.386 0.000 0.511 55 G N -0.868 107.965 108.800 0.056 0.000 2.446 55 G HA2 -0.255 nan 3.960 nan 0.000 0.217 55 G HA3 -0.255 nan 3.960 nan 0.000 0.217 55 G C -1.551 173.373 174.900 0.039 0.000 1.168 55 G CA 2.879 48.002 45.100 0.039 0.000 0.771 55 G HN -0.037 8.184 8.290 0.019 0.081 0.551 56 P HA -0.174 nan 4.420 nan 0.000 0.217 56 P C 1.474 178.804 177.300 0.051 0.000 1.150 56 P CA 2.390 65.504 63.100 0.024 0.000 0.832 56 P CB -0.185 31.515 31.700 -0.001 0.000 0.787 57 E N -1.463 118.778 120.200 0.067 0.000 2.051 57 E HA -0.352 nan 4.350 nan 0.000 0.192 57 E C 1.917 178.593 176.600 0.126 0.000 0.991 57 E CA 3.675 60.140 56.400 0.107 0.000 0.799 57 E CB -1.065 28.735 29.700 0.165 0.000 0.748 57 E HN -0.023 8.279 8.360 0.053 0.090 0.449 58 A N -0.653 122.229 122.820 0.103 0.000 1.902 58 A HA -0.277 nan 4.320 nan 0.000 0.217 58 A C 2.242 179.907 177.584 0.134 0.000 1.181 58 A CA 3.172 55.268 52.037 0.098 0.000 0.623 58 A CB -0.914 18.117 19.000 0.052 0.000 0.818 58 A HN 0.334 8.543 8.150 0.098 0.000 0.443 59 S N -0.723 115.033 115.700 0.093 0.000 2.359 59 S HA -0.419 nan 4.470 nan 0.000 0.224 59 S C 2.115 176.765 174.600 0.084 0.000 1.035 59 S CA 4.192 62.437 58.200 0.076 0.000 1.018 59 S CB -0.057 63.172 63.200 0.050 0.000 0.876 59 S HN -0.342 8.014 8.310 0.076 0.000 0.448 60 A N 1.173 124.049 122.820 0.093 0.000 1.933 60 A HA -0.221 nan 4.320 nan 0.000 0.218 60 A C 1.666 179.309 177.584 0.099 0.000 1.175 60 A CA 2.982 55.067 52.037 0.080 0.000 0.628 60 A CB -0.894 18.153 19.000 0.078 0.000 0.814 60 A HN -0.167 8.038 8.150 0.093 0.000 0.444 61 F N -1.113 118.845 119.950 0.012 0.000 2.075 61 F HA -0.437 nan 4.527 nan 0.000 0.297 61 F C 1.656 177.459 175.800 0.004 0.000 1.113 61 F CA 4.239 62.244 58.000 0.008 0.000 1.218 61 F CB 0.323 39.328 39.000 0.008 0.000 0.984 61 F HN -0.010 8.461 8.300 0.284 0.000 0.472 62 T N 2.277 116.931 114.554 0.167 0.000 2.720 62 T HA -0.465 nan 4.350 nan 0.000 0.268 62 T C 1.845 176.525 174.700 -0.033 0.000 1.037 62 T CA 5.074 67.210 62.100 0.061 0.000 1.144 62 T CB -0.673 68.255 68.868 0.099 0.000 0.864 62 T HN 0.159 8.561 8.240 0.270 0.000 0.444 63 K N 0.826 121.219 120.400 -0.012 0.000 2.032 63 K HA -0.417 nan 4.320 nan 0.000 0.209 63 K C 2.209 178.771 176.600 -0.065 0.000 1.048 63 K CA 3.452 59.723 56.287 -0.026 0.000 0.927 63 K CB 0.010 32.508 32.500 -0.003 0.000 0.712 63 K HN -0.061 8.205 8.250 0.026 0.000 0.441 64 K N -1.716 118.624 120.400 -0.101 0.000 1.985 64 K HA -0.329 nan 4.320 nan 0.000 0.210 64 K C 2.238 178.738 176.600 -0.167 0.000 1.047 64 K CA 2.288 58.498 56.287 -0.128 0.000 0.932 64 K CB -0.585 31.824 32.500 -0.152 0.000 0.716 64 K HN -0.226 7.968 8.250 -0.094 0.000 0.439 65 M N -1.426 118.008 119.600 -0.277 0.000 2.103 65 M HA -0.372 nan 4.480 nan 0.000 0.255 65 M C 2.030 178.247 176.300 -0.139 0.000 1.074 65 M CA 3.571 58.712 55.300 -0.266 0.000 1.090 65 M CB 0.255 32.635 32.600 -0.367 0.000 1.325 65 M HN -0.385 7.679 8.290 -0.377 0.000 0.403 66 V N -9.496 110.356 119.914 -0.103 0.000 3.354 66 V HA 0.187 nan 4.120 nan 0.000 0.258 66 V C 1.758 177.823 176.094 -0.048 0.000 1.159 66 V CA 1.280 63.542 62.300 -0.062 0.000 1.125 66 V CB -0.338 31.458 31.823 -0.046 0.000 0.774 66 V HN -0.350 7.766 8.190 -0.109 0.008 0.464 67 E N 1.876 122.045 120.200 -0.052 0.000 2.274 67 E HA -0.182 nan 4.350 nan 0.000 0.194 67 E C 1.279 177.858 176.600 -0.035 0.000 0.996 67 E CA 2.454 58.832 56.400 -0.037 0.000 0.840 67 E CB -0.091 29.589 29.700 -0.034 0.000 0.772 67 E HN 0.008 8.224 8.360 -0.066 0.104 0.491 68 N N -2.590 116.083 118.700 -0.045 0.000 2.214 68 N HA 0.068 nan 4.740 nan 0.000 0.214 68 N C -1.418 174.072 175.510 -0.033 0.000 1.132 68 N CA -0.215 52.812 53.050 -0.038 0.000 0.856 68 N CB 0.550 39.011 38.487 -0.044 0.000 1.020 68 N HN -0.686 7.629 8.380 -0.058 0.029 0.509 69 A N -0.640 122.160 122.820 -0.033 0.000 2.401 69 A HA 0.064 nan 4.320 nan 0.000 0.259 69 A C -0.104 177.469 177.584 -0.018 0.000 1.103 69 A CA -0.175 51.847 52.037 -0.026 0.000 0.789 69 A CB 0.460 19.445 19.000 -0.025 0.000 1.035 69 A HN -0.599 7.461 8.150 -0.037 0.067 0.491 70 K N 1.975 122.366 120.400 -0.015 0.000 2.076 70 K HA -0.138 nan 4.320 nan 0.000 0.204 70 K C 0.033 176.627 176.600 -0.011 0.000 1.051 70 K CA 1.568 57.847 56.287 -0.012 0.000 0.949 70 K CB 0.546 33.039 32.500 -0.011 0.000 0.726 70 K HN 0.246 8.887 8.250 -0.015 -0.400 0.443 71 K N -2.802 117.591 120.400 -0.010 0.000 2.501 71 K HA 0.337 nan 4.320 nan 0.000 0.252 71 K C -2.147 174.450 176.600 -0.005 0.000 0.934 71 K CA -0.706 55.575 56.287 -0.009 0.000 0.797 71 K CB 2.819 35.312 32.500 -0.012 0.000 1.270 71 K HN -0.364 8.168 8.250 -0.010 -0.287 0.431 72 I N 3.491 124.056 120.570 -0.009 0.000 2.474 72 I HA 0.522 nan 4.170 nan 0.000 0.294 72 I C -1.490 174.620 176.117 -0.012 0.000 1.005 72 I CA -0.973 60.321 61.300 -0.010 0.000 1.113 72 I CB 2.571 40.550 38.000 -0.034 0.000 1.289 72 I HN 0.704 8.908 8.210 -0.011 0.000 0.436 73 E N 4.495 124.702 120.200 0.011 0.000 2.293 73 E HA 0.772 nan 4.350 nan 0.000 0.270 73 E C -1.612 174.994 176.600 0.010 0.000 0.879 73 E CA -1.630 54.771 56.400 0.002 0.000 0.756 73 E CB 3.751 33.437 29.700 -0.024 0.000 1.208 73 E HN 0.112 8.504 8.360 0.054 0.000 0.428 74 V N -2.214 117.647 119.914 -0.088 0.000 2.581 74 V HA 0.865 nan 4.120 nan 0.000 0.303 74 V C -1.993 174.019 176.094 -0.137 0.000 1.041 74 V CA -3.091 59.069 62.300 -0.233 0.000 0.907 74 V CB 2.108 33.554 31.823 -0.629 0.000 0.994 74 V HN 0.934 8.981 8.190 -0.065 0.103 0.442 75 E N 4.572 124.734 120.200 -0.063 0.000 2.255 75 E HA 0.513 nan 4.350 nan 0.000 0.256 75 E C -1.256 175.384 176.600 0.066 0.000 0.887 75 E CA -1.735 54.735 56.400 0.115 0.000 0.782 75 E CB 3.773 33.716 29.700 0.405 0.000 1.214 75 E HN 0.290 8.612 8.360 -0.062 0.000 0.417 76 F N 5.601 125.659 119.950 0.180 0.000 2.410 76 F HA 0.216 nan 4.527 nan 0.000 0.334 76 F C -0.384 175.497 175.800 0.135 0.000 1.134 76 F CA 1.300 59.366 58.000 0.110 0.000 1.227 76 F CB 0.567 39.621 39.000 0.092 0.000 1.194 76 F HN 0.438 8.900 8.300 0.270 0.000 0.571 77 D N 0.295 120.857 120.400 0.269 0.000 2.478 77 D HA 0.155 nan 4.640 nan 0.000 0.274 77 D C 0.694 177.097 176.300 0.172 0.000 1.234 77 D CA -1.060 53.067 54.000 0.212 0.000 1.069 77 D CB 2.550 43.428 40.800 0.130 0.000 1.113 77 D HN 0.295 8.812 8.370 0.245 0.000 0.571 78 K N -1.696 118.778 120.400 0.123 0.000 2.459 78 K HA -0.013 nan 4.320 nan 0.000 0.193 78 K C 0.630 177.267 176.600 0.060 0.000 1.030 78 K CA 0.498 56.837 56.287 0.087 0.000 1.026 78 K CB 0.130 32.672 32.500 0.070 0.000 0.809 78 K HN 0.201 8.522 8.250 0.119 0.000 0.504 79 G N 1.492 110.330 108.800 0.063 0.000 2.849 79 G HA2 0.200 nan 3.960 nan 0.000 0.174 79 G HA3 0.200 nan 3.960 nan 0.000 0.174 79 G C -1.753 173.158 174.900 0.019 0.000 1.370 79 G CA -0.953 44.171 45.100 0.040 0.000 1.040 79 G HN -0.039 8.529 8.290 0.081 -0.230 0.582 80 Q N -2.064 117.739 119.800 0.006 0.000 2.386 80 Q HA -0.116 nan 4.340 nan 0.000 0.282 80 Q C -0.232 175.759 176.000 -0.015 0.000 1.050 80 Q CA 1.388 57.177 55.803 -0.023 0.000 0.918 80 Q CB 0.492 29.213 28.738 -0.029 0.000 1.266 80 Q HN 0.010 8.289 8.270 0.014 0.000 0.423 81 R N -1.230 119.222 120.500 -0.079 0.000 2.312 81 R HA 0.047 nan 4.340 nan 0.000 0.205 81 R C -0.658 175.632 176.300 -0.018 0.000 0.904 81 R CA 0.546 56.590 56.100 -0.093 0.000 1.052 81 R CB 0.781 30.778 30.300 -0.505 0.000 1.014 81 R HN 0.535 8.739 8.270 -0.110 0.000 0.503 82 T N -6.439 108.084 114.554 -0.052 0.000 2.896 82 T HA 0.516 nan 4.350 nan 0.000 0.297 82 T C -1.500 173.172 174.700 -0.046 0.000 1.108 82 T CA -2.773 59.290 62.100 -0.062 0.000 1.004 82 T CB 2.618 71.434 68.868 -0.086 0.000 1.159 82 T HN -0.682 7.522 8.240 -0.060 0.000 0.499 83 D N 1.042 121.421 120.400 -0.036 0.000 2.529 83 D HA 0.336 nan 4.640 nan 0.000 0.273 83 D C 1.259 177.509 176.300 -0.083 0.000 1.197 83 D CA -2.219 51.761 54.000 -0.034 0.000 1.070 83 D CB 1.265 42.080 40.800 0.025 0.000 1.134 83 D HN 0.127 8.474 8.370 -0.038 0.000 0.590 84 K N -2.149 118.147 120.400 -0.173 0.000 2.281 84 K HA -0.266 nan 4.320 nan 0.000 0.203 84 K C 0.249 176.632 176.600 -0.362 0.000 1.046 84 K CA 2.582 58.686 56.287 -0.306 0.000 0.938 84 K CB -0.575 31.660 32.500 -0.442 0.000 0.737 84 K HN 0.520 8.672 8.250 -0.163 0.000 0.458 85 Y N -2.279 117.987 120.300 -0.057 0.000 2.490 85 Y HA -0.010 nan 4.550 nan 0.000 0.281 85 Y C 0.277 176.145 175.900 -0.054 0.000 1.174 85 Y CA -0.358 57.714 58.100 -0.047 0.000 1.295 85 Y CB -0.542 37.892 38.460 -0.044 0.000 1.062 85 Y HN -0.728 7.601 8.280 -0.086 -0.101 0.522 86 G N -1.494 107.320 108.800 0.023 0.000 2.148 86 G HA2 -0.502 nan 3.960 nan 0.000 0.254 86 G HA3 -0.502 nan 3.960 nan 0.000 0.254 86 G C -0.737 174.135 174.900 -0.047 0.000 0.981 86 G CA 0.104 45.195 45.100 -0.016 0.000 0.670 86 G HN -0.105 7.994 8.290 -0.026 0.175 0.528 87 R N 0.498 120.977 120.500 -0.035 0.000 2.357 87 R HA 0.095 nan 4.340 nan 0.000 0.296 87 R C 0.146 176.306 176.300 -0.233 0.000 1.052 87 R CA -1.004 55.021 56.100 -0.125 0.000 0.988 87 R CB 0.619 30.887 30.300 -0.053 0.000 1.025 87 R HN -0.264 8.284 8.270 0.029 -0.261 0.469 88 G N 1.920 110.381 108.800 -0.565 0.000 2.398 88 G HA2 0.084 nan 3.960 nan 0.000 0.246 88 G HA3 0.084 nan 3.960 nan 0.000 0.246 88 G C -2.170 172.575 174.900 -0.259 0.000 1.289 88 G CA -0.087 44.610 45.100 -0.672 0.000 0.869 88 G HN 0.346 8.191 8.290 -0.742 0.000 0.543 89 L N 5.404 126.653 121.223 0.044 0.000 2.262 89 L HA 0.533 nan 4.340 nan 0.000 0.288 89 L C -2.153 174.762 176.870 0.076 0.000 1.035 89 L CA -0.610 54.273 54.840 0.072 0.000 0.820 89 L CB -0.317 41.777 42.059 0.058 0.000 1.204 89 L HN 0.397 8.607 8.230 0.152 0.112 0.424 90 A N 2.281 125.083 122.820 -0.031 0.000 2.602 90 A HA 0.632 nan 4.320 nan 0.000 0.290 90 A C -2.235 175.201 177.584 -0.245 0.000 1.114 90 A CA -0.800 51.108 52.037 -0.215 0.000 0.683 90 A CB 3.729 22.525 19.000 -0.340 0.000 1.281 90 A HN -0.147 8.018 8.150 0.026 0.000 0.416 91 Y N -2.098 118.192 120.300 -0.017 0.000 2.326 91 Y HA 0.451 nan 4.550 nan 0.000 0.337 91 Y C -1.075 174.721 175.900 -0.174 0.000 1.023 91 Y CA -0.825 57.236 58.100 -0.064 0.000 1.143 91 Y CB 1.026 39.525 38.460 0.066 0.000 1.183 91 Y HN 0.334 8.482 8.280 -0.039 0.108 0.485 92 I N 2.722 123.207 120.570 -0.142 0.000 2.378 92 I HA 0.402 nan 4.170 nan 0.000 0.291 92 I C -1.625 174.329 176.117 -0.272 0.000 0.992 92 I CA -1.115 60.091 61.300 -0.156 0.000 1.154 92 I CB 2.454 40.366 38.000 -0.147 0.000 1.315 92 I HN 0.271 8.692 8.210 -0.122 -0.285 0.448 93 Y N 6.051 126.326 120.300 -0.042 0.000 2.360 93 Y HA 0.447 nan 4.550 nan 0.000 0.337 93 Y C -1.509 174.363 175.900 -0.046 0.000 1.039 93 Y CA -2.005 56.075 58.100 -0.035 0.000 1.109 93 Y CB 2.169 40.604 38.460 -0.042 0.000 1.201 93 Y HN 0.810 9.234 8.280 0.241 0.000 0.458 94 A N 2.739 125.616 122.820 0.095 0.000 2.293 94 A HA 0.352 nan 4.320 nan 0.000 0.312 94 A C -0.923 176.687 177.584 0.043 0.000 1.309 94 A CA -1.337 50.721 52.037 0.035 0.000 0.839 94 A CB 0.719 19.713 19.000 -0.010 0.000 1.155 94 A HN 0.848 8.944 8.150 0.088 0.106 0.501 95 D N 5.856 126.276 120.400 0.033 0.000 2.697 95 D HA -0.440 nan 4.640 nan 0.000 0.238 95 D C 0.062 176.381 176.300 0.033 0.000 1.152 95 D CA 1.564 55.575 54.000 0.018 0.000 0.666 95 D CB -1.620 39.182 40.800 0.003 0.000 1.037 95 D HN 0.908 9.295 8.370 0.028 0.000 0.423 96 G N -6.472 102.362 108.800 0.056 0.000 2.189 96 G HA2 -0.559 nan 3.960 nan 0.000 0.267 96 G HA3 -0.559 nan 3.960 nan 0.000 0.267 96 G C -0.917 174.086 174.900 0.172 0.000 0.975 96 G CA 0.465 45.597 45.100 0.054 0.000 0.644 96 G HN 0.454 8.783 8.290 0.065 0.000 0.537 97 K N 1.104 121.612 120.400 0.179 0.000 2.293 97 K HA 0.208 nan 4.320 nan 0.000 0.267 97 K C -0.940 175.715 176.600 0.092 0.000 1.010 97 K CA -1.868 54.504 56.287 0.142 0.000 0.875 97 K CB 1.133 33.674 32.500 0.068 0.000 1.106 97 K HN -0.332 7.802 8.250 0.136 0.198 0.450 98 M N 6.001 125.593 119.600 -0.012 0.000 2.307 98 M HA -0.123 nan 4.480 nan 0.000 0.346 98 M C 0.539 176.748 176.300 -0.153 0.000 1.552 98 M CA 1.161 56.233 55.300 -0.380 0.000 1.116 98 M CB 0.272 32.602 32.600 -0.449 0.000 1.889 98 M HN 0.734 9.077 8.290 0.089 0.000 0.460 99 V N 7.235 127.061 119.914 -0.147 0.000 2.343 99 V HA -0.594 nan 4.120 nan 0.000 0.247 99 V C 1.599 177.702 176.094 0.015 0.000 1.051 99 V CA 4.622 66.910 62.300 -0.020 0.000 1.036 99 V CB -0.742 31.069 31.823 -0.020 0.000 0.654 99 V HN 1.101 9.149 8.190 -0.236 0.000 0.451 100 N N -0.757 117.933 118.700 -0.015 0.000 2.061 100 N HA -0.418 nan 4.740 nan 0.000 0.193 100 N C 1.729 177.259 175.510 0.034 0.000 1.030 100 N CA 3.715 56.791 53.050 0.043 0.000 0.856 100 N CB -1.040 37.518 38.487 0.119 0.000 1.023 100 N HN -0.208 8.126 8.380 -0.078 0.000 0.424 101 E N 0.257 120.465 120.200 0.013 0.000 2.107 101 E HA -0.247 nan 4.350 nan 0.000 0.191 101 E C 1.464 178.065 176.600 0.001 0.000 0.982 101 E CA 2.406 58.803 56.400 -0.005 0.000 0.809 101 E CB -0.377 29.344 29.700 0.035 0.000 0.756 101 E HN -0.315 8.032 8.360 -0.016 0.004 0.459 102 A N -0.277 122.576 122.820 0.054 0.000 1.933 102 A HA -0.236 nan 4.320 nan 0.000 0.218 102 A C 2.601 180.198 177.584 0.022 0.000 1.175 102 A CA 3.028 55.135 52.037 0.116 0.000 0.628 102 A CB -0.723 18.438 19.000 0.268 0.000 0.814 102 A HN -0.215 7.892 8.150 0.054 0.076 0.444 103 L N -2.344 118.887 121.223 0.013 0.000 2.027 103 L HA -0.380 nan 4.340 nan 0.000 0.206 103 L C 2.054 178.837 176.870 -0.144 0.000 1.074 103 L CA 3.233 58.000 54.840 -0.122 0.000 0.745 103 L CB -0.089 41.961 42.059 -0.014 0.000 0.898 103 L HN -0.421 7.836 8.230 0.068 0.014 0.433 104 V N -0.584 119.291 119.914 -0.065 0.000 2.295 104 V HA -0.454 nan 4.120 nan 0.000 0.246 104 V C 2.848 178.918 176.094 -0.042 0.000 1.049 104 V CA 4.102 66.382 62.300 -0.034 0.000 1.024 104 V CB -0.830 30.984 31.823 -0.015 0.000 0.648 104 V HN -0.635 7.535 8.190 -0.033 0.000 0.447 105 R N 0.191 120.650 120.500 -0.069 0.000 2.159 105 R HA -0.255 nan 4.340 nan 0.000 0.237 105 R C 1.719 177.966 176.300 -0.087 0.000 1.131 105 R CA 2.288 58.349 56.100 -0.065 0.000 0.982 105 R CB -0.350 29.919 30.300 -0.051 0.000 0.868 105 R HN 0.188 8.418 8.270 -0.066 0.000 0.453 106 Q N -4.671 115.022 119.800 -0.178 0.000 2.403 106 Q HA 0.073 nan 4.340 nan 0.000 0.203 106 Q C 0.657 176.523 176.000 -0.222 0.000 0.932 106 Q CA -0.593 55.057 55.803 -0.254 0.000 0.945 106 Q CB 0.352 28.757 28.738 -0.554 0.000 1.045 106 Q HN -0.651 7.366 8.270 -0.211 0.127 0.511 107 G N -2.171 106.542 108.800 -0.144 0.000 2.221 107 G HA2 -0.355 nan 3.960 nan 0.000 0.265 107 G HA3 -0.355 nan 3.960 nan 0.000 0.265 107 G C -0.685 173.973 174.900 -0.402 0.000 1.041 107 G CA 0.849 45.837 45.100 -0.187 0.000 0.807 107 G HN -0.024 8.023 8.290 -0.088 0.191 0.502 108 L N -2.796 118.233 121.223 -0.323 0.000 2.766 108 L HA 0.257 nan 4.340 nan 0.000 0.242 108 L C -1.954 174.797 176.870 -0.199 0.000 1.136 108 L CA -0.732 53.932 54.840 -0.294 0.000 0.933 108 L CB 0.429 42.317 42.059 -0.285 0.000 1.241 108 L HN -0.179 7.875 8.230 -0.267 0.016 0.522 109 A N -3.488 119.221 122.820 -0.184 0.000 2.604 109 A HA 0.322 nan 4.320 nan 0.000 0.295 109 A C -2.502 175.031 177.584 -0.085 0.000 1.067 109 A CA -0.632 51.338 52.037 -0.111 0.000 0.683 109 A CB 2.765 21.738 19.000 -0.045 0.000 1.281 109 A HN -0.837 7.137 8.150 -0.196 0.058 0.407 110 K N -0.910 119.453 120.400 -0.061 0.000 2.208 110 K HA 0.613 nan 4.320 nan 0.000 0.247 110 K C -0.656 175.954 176.600 0.017 0.000 0.953 110 K CA -2.043 54.255 56.287 0.019 0.000 0.837 110 K CB 2.594 35.073 32.500 -0.035 0.000 1.131 110 K HN -0.210 7.998 8.250 -0.069 0.000 0.431 111 V N 1.879 121.819 119.914 0.044 0.000 2.508 111 V HA 0.070 nan 4.120 nan 0.000 0.281 111 V C -1.027 175.032 176.094 -0.059 0.000 1.041 111 V CA 0.694 62.999 62.300 0.009 0.000 1.016 111 V CB -1.254 30.579 31.823 0.017 0.000 0.984 111 V HN 0.133 8.759 8.190 0.093 -0.381 0.478 112 A N 6.904 129.662 122.820 -0.104 0.000 2.588 112 A HA 0.349 nan 4.320 nan 0.000 0.290 112 A C -2.294 175.135 177.584 -0.258 0.000 1.136 112 A CA -0.299 51.562 52.037 -0.293 0.000 0.681 112 A CB 2.804 21.496 19.000 -0.514 0.000 1.282 112 A HN -0.023 7.971 8.150 -0.038 0.133 0.421 113 Y N -5.527 114.618 120.300 -0.257 0.000 3.078 113 Y HA -0.278 nan 4.550 nan 0.000 0.202 113 Y C -0.948 174.469 175.900 -0.805 0.000 1.322 113 Y CA -0.419 57.311 58.100 -0.617 0.000 1.118 113 Y CB -2.871 35.398 38.460 -0.318 0.000 1.343 113 Y HN 0.039 7.878 8.280 -0.736 0.000 0.499 114 V N 0.434 120.061 119.914 -0.478 0.000 2.352 114 V HA -0.077 nan 4.120 nan 0.000 0.253 114 V C -0.344 175.618 176.094 -0.220 0.000 1.083 114 V CA -0.546 61.602 62.300 -0.253 0.000 0.993 114 V CB -1.957 29.808 31.823 -0.096 0.000 1.111 114 V HN -0.453 7.496 8.190 -0.402 0.000 0.490 115 Y N 7.588 127.945 120.300 0.094 0.000 2.356 115 Y HA 0.186 nan 4.550 nan 0.000 0.334 115 Y C -0.491 175.442 175.900 0.056 0.000 0.958 115 Y CA -2.678 55.464 58.100 0.071 0.000 1.196 115 Y CB 0.780 39.280 38.460 0.067 0.000 1.137 115 Y HN -0.382 7.867 8.280 -0.052 0.000 0.485 116 K N 6.639 127.158 120.400 0.198 0.000 2.485 116 K HA -0.037 nan 4.320 nan 0.000 0.277 116 K C -1.404 175.263 176.600 0.112 0.000 0.990 116 K CA -0.516 55.845 56.287 0.124 0.000 0.994 116 K CB -0.679 31.877 32.500 0.093 0.000 0.906 116 K HN 0.642 9.016 8.250 0.207 0.000 0.488 117 P HA 0.163 nan 4.420 nan 0.000 0.259 117 P C -1.060 176.294 177.300 0.090 0.000 1.530 117 P CA -0.182 62.965 63.100 0.078 0.000 1.022 117 P CB 0.430 32.165 31.700 0.058 0.000 1.514 118 N N 3.841 122.606 118.700 0.109 0.000 3.259 118 N HA -0.001 nan 4.740 nan 0.000 0.308 118 N C -1.343 174.243 175.510 0.127 0.000 1.334 118 N CA -0.282 52.833 53.050 0.108 0.000 1.202 118 N CB -1.705 36.841 38.487 0.098 0.000 1.485 118 N HN 0.117 8.488 8.380 0.126 0.084 0.549 119 N N -1.891 116.888 118.700 0.131 0.000 2.387 119 N HA 0.111 nan 4.740 nan 0.000 0.259 119 N C 0.885 176.467 175.510 0.120 0.000 1.369 119 N CA -0.481 52.654 53.050 0.142 0.000 0.867 119 N CB 0.410 38.956 38.487 0.097 0.000 1.341 119 N HN -0.502 7.873 8.380 0.110 0.071 0.495 120 T N 3.851 118.460 114.554 0.092 0.000 2.699 120 T HA -0.268 nan 4.350 nan 0.000 0.268 120 T C 0.965 175.585 174.700 -0.134 0.000 1.036 120 T CA 4.693 66.752 62.100 -0.069 0.000 1.147 120 T CB -0.179 68.569 68.868 -0.200 0.000 0.862 120 T HN -0.021 8.720 8.240 0.143 -0.415 0.446 121 H N -1.149 117.941 119.070 0.033 0.000 2.537 121 H HA 0.418 nan 4.556 nan 0.000 0.295 121 H C 0.225 175.595 175.328 0.069 0.000 1.054 121 H CA -2.506 53.505 56.048 -0.060 0.000 1.156 121 H CB -1.083 28.452 29.762 -0.378 0.000 1.468 121 H HN -0.517 7.748 8.280 -0.025 0.000 0.551 122 E N 1.217 121.521 120.200 0.174 0.000 2.077 122 E HA -0.439 nan 4.350 nan 0.000 0.193 122 E C 1.591 178.250 176.600 0.098 0.000 0.989 122 E CA 3.937 60.416 56.400 0.132 0.000 0.800 122 E CB -0.066 29.691 29.700 0.094 0.000 0.746 122 E HN -0.508 7.758 8.360 0.137 0.176 0.452 123 Q N -3.226 116.633 119.800 0.099 0.000 2.119 123 Q HA -0.266 nan 4.340 nan 0.000 0.201 123 Q C 2.354 178.402 176.000 0.080 0.000 0.972 123 Q CA 2.944 58.790 55.803 0.071 0.000 0.847 123 Q CB -1.117 27.660 28.738 0.066 0.000 0.903 123 Q HN 0.327 8.661 8.270 0.107 0.000 0.433 124 H N 1.592 120.679 119.070 0.028 0.000 2.290 124 H HA -0.246 nan 4.556 nan 0.000 0.298 124 H C 2.158 177.483 175.328 -0.005 0.000 1.087 124 H CA 3.277 59.325 56.048 -0.000 0.000 1.291 124 H CB -0.301 29.445 29.762 -0.027 0.000 1.369 124 H HN -0.141 8.278 8.280 0.230 0.000 0.492 125 L N -2.483 118.689 121.223 -0.085 0.000 2.083 125 L HA -0.385 nan 4.340 nan 0.000 0.209 125 L C 2.430 179.244 176.870 -0.092 0.000 1.083 125 L CA 2.903 57.669 54.840 -0.122 0.000 0.752 125 L CB -0.613 41.460 42.059 0.024 0.000 0.899 125 L HN -0.231 8.057 8.230 0.096 0.000 0.433 126 R N -0.944 119.529 120.500 -0.045 0.000 2.083 126 R HA -0.367 nan 4.340 nan 0.000 0.237 126 R C 2.279 178.531 176.300 -0.080 0.000 1.137 126 R CA 3.108 59.180 56.100 -0.046 0.000 0.951 126 R CB -0.530 29.756 30.300 -0.024 0.000 0.851 126 R HN 0.188 8.377 8.270 -0.009 0.076 0.434 127 K N -0.746 119.601 120.400 -0.089 0.000 2.148 127 K HA -0.258 nan 4.320 nan 0.000 0.204 127 K C 2.606 179.131 176.600 -0.124 0.000 1.050 127 K CA 3.052 59.282 56.287 -0.095 0.000 0.942 127 K CB -0.828 31.632 32.500 -0.065 0.000 0.724 127 K HN 0.128 8.332 8.250 -0.077 0.000 0.446 128 S N 1.133 116.730 115.700 -0.172 0.000 2.414 128 S HA -0.263 nan 4.470 nan 0.000 0.227 128 S C 1.610 176.150 174.600 -0.100 0.000 1.022 128 S CA 3.330 61.437 58.200 -0.154 0.000 0.958 128 S CB -0.170 62.901 63.200 -0.216 0.000 0.797 128 S HN -0.419 7.676 8.310 -0.223 0.081 0.493 129 E N 2.628 122.778 120.200 -0.083 0.000 2.106 129 E HA -0.283 nan 4.350 nan 0.000 0.192 129 E C 1.868 178.362 176.600 -0.176 0.000 0.984 129 E CA 2.867 59.244 56.400 -0.038 0.000 0.806 129 E CB 0.044 29.749 29.700 0.008 0.000 0.750 129 E HN -0.236 8.067 8.360 -0.096 0.000 0.458 130 A N -0.932 121.776 122.820 -0.186 0.000 1.908 130 A HA -0.323 nan 4.320 nan 0.000 0.218 130 A C 2.152 179.610 177.584 -0.210 0.000 1.181 130 A CA 3.313 55.212 52.037 -0.231 0.000 0.627 130 A CB -0.933 17.971 19.000 -0.160 0.000 0.818 130 A HN -0.033 8.032 8.150 -0.142 0.000 0.445 131 Q N -0.617 119.096 119.800 -0.144 0.000 2.079 131 Q HA -0.294 nan 4.340 nan 0.000 0.200 131 Q C 2.160 178.098 176.000 -0.103 0.000 0.974 131 Q CA 2.345 58.083 55.803 -0.109 0.000 0.840 131 Q CB -0.544 28.147 28.738 -0.078 0.000 0.898 131 Q HN -0.437 7.756 8.270 -0.128 0.000 0.430 132 A N -0.731 122.038 122.820 -0.086 0.000 1.933 132 A HA -0.315 nan 4.320 nan 0.000 0.218 132 A C 2.013 179.565 177.584 -0.053 0.000 1.175 132 A CA 3.068 55.103 52.037 -0.003 0.000 0.628 132 A CB -0.755 18.319 19.000 0.124 0.000 0.814 132 A HN -0.182 7.916 8.150 -0.086 0.000 0.444 133 K N -1.359 118.801 120.400 -0.400 0.000 2.002 133 K HA -0.301 nan 4.320 nan 0.000 0.209 133 K C 2.926 179.364 176.600 -0.271 0.000 1.048 133 K CA 3.691 59.571 56.287 -0.678 0.000 0.930 133 K CB 0.029 31.936 32.500 -0.988 0.000 0.714 133 K HN -0.020 7.893 8.250 -0.410 0.091 0.438 134 K N -1.264 119.007 120.400 -0.214 0.000 2.147 134 K HA -0.216 nan 4.320 nan 0.000 0.205 134 K C 1.942 178.500 176.600 -0.070 0.000 1.049 134 K CA 2.633 58.844 56.287 -0.126 0.000 0.936 134 K CB -0.448 31.986 32.500 -0.111 0.000 0.722 134 K HN -0.152 7.953 8.250 -0.242 0.000 0.446 135 E N -2.754 117.414 120.200 -0.054 0.000 2.489 135 E HA 0.001 nan 4.350 nan 0.000 0.193 135 E C -1.124 175.480 176.600 0.007 0.000 1.057 135 E CA -0.180 56.208 56.400 -0.020 0.000 0.866 135 E CB 0.059 29.748 29.700 -0.017 0.000 0.916 135 E HN -0.623 7.677 8.360 -0.071 0.017 0.500 136 K N -3.666 116.748 120.400 0.023 0.000 3.148 136 K HA -0.398 nan 4.320 nan 0.000 0.267 136 K C -0.583 176.066 176.600 0.080 0.000 0.996 136 K CA 0.384 56.717 56.287 0.076 0.000 0.737 136 K CB -2.932 29.597 32.500 0.048 0.000 1.308 136 K HN -0.038 7.994 8.250 -0.009 0.213 0.470 137 L N -1.595 119.688 121.223 0.100 0.000 2.305 137 L HA 0.078 nan 4.340 nan 0.000 0.281 137 L C 0.889 177.683 176.870 -0.126 0.000 1.085 137 L CA 0.200 55.046 54.840 0.010 0.000 0.813 137 L CB 0.363 42.420 42.059 -0.003 0.000 1.157 137 L HN -0.055 8.265 8.230 0.149 0.000 0.436 138 N N 3.112 121.664 118.700 -0.248 0.000 1.742 138 N HA -0.562 nan 4.740 nan 0.000 0.145 138 N C 2.222 177.133 175.510 -0.999 0.000 0.356 138 N CA 3.280 55.897 53.050 -0.722 0.000 1.291 138 N CB -1.348 36.602 38.487 -0.896 0.000 1.350 138 N HN 0.617 8.922 8.380 -0.126 0.000 0.415 139 I N 1.367 121.242 120.570 -1.157 0.000 2.315 139 I HA -0.308 nan 4.170 nan 0.000 0.251 139 I C 1.270 176.977 176.117 -0.683 0.000 1.125 139 I CA 3.364 64.101 61.300 -0.938 0.000 1.392 139 I CB -0.041 37.293 38.000 -1.109 0.000 1.065 139 I HN -0.036 7.524 8.210 -1.084 0.000 0.424 140 W N -3.540 117.642 121.300 -0.196 0.000 3.316 140 W HA 0.073 nan 4.660 nan 0.000 0.327 140 W C -0.522 175.952 176.519 -0.074 0.000 1.232 140 W CA -1.222 56.057 57.345 -0.109 0.000 1.805 140 W CB -0.470 28.925 29.460 -0.108 0.000 1.090 140 W HN -0.182 7.609 8.180 -0.444 0.123 0.654 141 S N 0.000 115.742 115.700 0.070 0.000 2.498 141 S HA 0.000 nan 4.470 nan 0.000 0.327 141 S CA 0.000 58.248 58.200 0.079 0.000 1.107 141 S CB 0.000 63.243 63.200 0.071 0.000 0.593 141 S HN 0.000 8.091 8.310 -0.052 0.187 0.517