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 1aex_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 0.000 176.989 176.870 0.198 0.000 1.165 7 L CA 0.000 54.932 54.840 0.153 0.000 0.813 7 L CB 0.000 42.151 42.059 0.153 0.000 0.961 8 H N 2.537 121.673 119.070 0.110 0.000 2.877 8 H HA 0.280 nan 4.556 nan 0.000 0.347 8 H C -1.642 173.738 175.328 0.088 0.000 1.042 8 H CA 0.088 56.187 56.048 0.084 0.000 1.276 8 H CB 2.987 32.810 29.762 0.102 0.000 1.681 8 H HN 0.285 8.744 8.280 0.297 0.000 0.521 9 K N 3.598 123.757 120.400 -0.402 0.000 2.174 9 K HA 0.187 nan 4.320 nan 0.000 0.275 9 K C -0.710 175.698 176.600 -0.320 0.000 1.015 9 K CA -0.575 55.537 56.287 -0.292 0.000 0.933 9 K CB 0.871 33.169 32.500 -0.336 0.000 1.025 9 K HN 0.314 8.267 8.250 -0.495 0.000 0.463 10 E N 1.823 121.992 120.200 -0.053 0.000 2.293 10 E HA 0.460 nan 4.350 nan 0.000 0.270 10 E C -2.447 174.202 176.600 0.082 0.000 0.879 10 E CA -3.248 53.209 56.400 0.095 0.000 0.756 10 E CB 2.544 32.458 29.700 0.356 0.000 1.208 10 E HN 0.143 8.484 8.360 -0.033 0.000 0.428 11 P HA 0.129 nan 4.420 nan 0.000 0.272 11 P C -2.138 175.229 177.300 0.112 0.000 1.223 11 P CA 0.269 63.406 63.100 0.061 0.000 0.784 11 P CB 0.440 32.170 31.700 0.049 0.000 0.923 12 A N 0.712 123.569 122.820 0.062 0.000 2.593 12 A HA 0.644 nan 4.320 nan 0.000 0.290 12 A C -2.158 175.447 177.584 0.036 0.000 1.126 12 A CA -0.996 51.087 52.037 0.077 0.000 0.695 12 A CB 3.673 22.656 19.000 -0.028 0.000 1.290 12 A HN -0.028 8.137 8.150 0.025 0.000 0.414 13 T N 0.736 115.318 114.554 0.048 0.000 2.840 13 T HA 0.413 nan 4.350 nan 0.000 0.287 13 T C -0.922 173.797 174.700 0.031 0.000 0.991 13 T CA -0.384 61.736 62.100 0.033 0.000 0.964 13 T CB 1.702 70.595 68.868 0.042 0.000 0.954 13 T HN -0.112 8.175 8.240 0.079 0.000 0.438 14 L N 7.233 128.464 121.223 0.014 0.000 2.513 14 L HA 0.008 nan 4.340 nan 0.000 0.272 14 L C -0.995 175.894 176.870 0.031 0.000 1.187 14 L CA 1.481 56.330 54.840 0.016 0.000 0.895 14 L CB 0.254 42.315 42.059 0.004 0.000 1.147 14 L HN 0.585 8.819 8.230 0.007 0.000 0.483 15 I N 5.995 126.592 120.570 0.045 0.000 2.900 15 I HA 0.022 nan 4.170 nan 0.000 0.251 15 I C -0.406 175.734 176.117 0.038 0.000 1.102 15 I CA 1.427 62.755 61.300 0.047 0.000 1.457 15 I CB 1.634 39.673 38.000 0.066 0.000 1.285 15 I HN 0.654 8.895 8.210 0.052 0.000 0.459 16 K N -1.527 118.899 120.400 0.043 0.000 2.561 16 K HA 0.236 nan 4.320 nan 0.000 0.254 16 K C -2.461 174.161 176.600 0.036 0.000 0.942 16 K CA -0.291 56.016 56.287 0.034 0.000 0.818 16 K CB 3.633 36.154 32.500 0.034 0.000 1.306 16 K HN -0.549 7.734 8.250 0.054 0.000 0.435 17 A N 5.450 128.286 122.820 0.027 0.000 2.366 17 A HA 0.382 nan 4.320 nan 0.000 0.272 17 A C -0.708 176.893 177.584 0.029 0.000 1.135 17 A CA 0.294 52.348 52.037 0.028 0.000 0.804 17 A CB 0.232 19.244 19.000 0.020 0.000 1.064 17 A HN 0.660 8.823 8.150 0.021 0.000 0.499 18 I N 2.521 123.112 120.570 0.034 0.000 2.900 18 I HA 0.102 nan 4.170 nan 0.000 0.251 18 I C -0.505 175.629 176.117 0.027 0.000 1.102 18 I CA 1.459 62.775 61.300 0.028 0.000 1.457 18 I CB 1.428 39.445 38.000 0.027 0.000 1.285 18 I HN 0.128 8.361 8.210 0.039 0.000 0.459 19 D N -3.537 116.882 120.400 0.032 0.000 3.009 19 D HA 0.125 nan 4.640 nan 0.000 0.318 19 D C 0.828 177.156 176.300 0.047 0.000 1.273 19 D CA -1.118 52.903 54.000 0.036 0.000 1.001 19 D CB 1.404 42.221 40.800 0.028 0.000 1.411 19 D HN -0.429 7.963 8.370 0.036 0.000 0.577 20 G N -3.229 105.602 108.800 0.051 0.000 2.442 20 G HA2 -0.309 nan 3.960 nan 0.000 0.219 20 G HA3 -0.309 nan 3.960 nan 0.000 0.219 20 G C -0.094 174.841 174.900 0.058 0.000 1.141 20 G CA 2.565 47.703 45.100 0.064 0.000 0.763 20 G HN 0.333 8.651 8.290 0.046 0.000 0.554 21 D N -3.533 116.895 120.400 0.047 0.000 2.500 21 D HA 0.189 nan 4.640 nan 0.000 0.217 21 D C -0.861 175.466 176.300 0.044 0.000 1.159 21 D CA -0.521 53.506 54.000 0.045 0.000 0.828 21 D CB 0.492 41.320 40.800 0.045 0.000 1.039 21 D HN -0.321 8.171 8.370 0.042 -0.097 0.512 25 L N 0.854 122.223 121.223 0.244 0.000 2.354 25 L HA 0.789 nan 4.340 nan 0.000 0.264 25 L C -1.936 175.079 176.870 0.242 0.000 1.008 25 L CA -1.459 53.495 54.840 0.189 0.000 0.819 25 L CB 3.999 46.103 42.059 0.076 0.000 1.339 25 L HN 0.939 9.273 8.230 0.351 0.107 0.420 26 M N 2.137 121.843 119.600 0.177 0.000 2.135 26 M HA 0.252 nan 4.480 nan 0.000 0.345 26 M C -2.188 174.266 176.300 0.258 0.000 1.340 26 M CA -1.419 53.989 55.300 0.180 0.000 1.162 26 M CB 0.125 32.789 32.600 0.108 0.000 1.570 26 M HN 0.485 8.849 8.290 0.125 0.000 0.454 27 Y N 8.542 128.954 120.300 0.186 0.000 2.341 27 Y HA 0.274 nan 4.550 nan 0.000 0.338 27 Y C -1.147 174.856 175.900 0.172 0.000 0.965 27 Y CA -1.242 56.987 58.100 0.215 0.000 1.108 27 Y CB 2.686 41.394 38.460 0.413 0.000 1.180 27 Y HN 1.128 9.549 8.280 0.385 0.091 0.458 28 K N 6.936 127.039 120.400 -0.496 0.000 3.077 28 K HA -0.456 nan 4.320 nan 0.000 0.264 28 K C -0.229 176.278 176.600 -0.155 0.000 1.008 28 K CA 0.896 56.932 56.287 -0.417 0.000 0.740 28 K CB -2.131 29.998 32.500 -0.618 0.000 1.273 28 K HN 1.065 9.098 8.250 -0.362 0.000 0.477 29 G N -5.204 103.561 108.800 -0.059 0.000 2.284 29 G HA2 -0.356 nan 3.960 nan 0.000 0.247 29 G HA3 -0.356 nan 3.960 nan 0.000 0.247 29 G C -1.128 173.786 174.900 0.023 0.000 1.012 29 G CA 0.195 45.289 45.100 -0.011 0.000 0.618 29 G HN 0.101 8.356 8.290 -0.041 0.011 0.521 30 Q N 0.752 120.577 119.800 0.043 0.000 2.282 30 Q HA 0.526 nan 4.340 nan 0.000 0.260 30 Q C -2.571 173.512 176.000 0.138 0.000 0.964 30 Q CA -3.730 52.120 55.803 0.078 0.000 0.880 30 Q CB 0.049 28.828 28.738 0.068 0.000 1.286 30 Q HN -0.151 7.952 8.270 0.020 0.179 0.445 31 P HA 0.264 nan 4.420 nan 0.000 0.275 31 P C -1.407 175.983 177.300 0.150 0.000 1.227 31 P CA 0.107 63.290 63.100 0.137 0.000 0.781 31 P CB 0.795 32.550 31.700 0.092 0.000 0.906 32 M N 3.441 123.159 119.600 0.197 0.000 2.471 32 M HA 0.288 nan 4.480 nan 0.000 0.284 32 M C -2.324 174.058 176.300 0.137 0.000 1.203 32 M CA 0.023 55.400 55.300 0.128 0.000 0.915 32 M CB 4.335 37.014 32.600 0.132 0.000 1.734 32 M HN 0.809 9.148 8.290 0.242 0.096 0.485 33 T N 2.429 116.989 114.554 0.010 0.000 2.837 33 T HA 0.458 nan 4.350 nan 0.000 0.285 33 T C -1.423 173.231 174.700 -0.077 0.000 0.984 33 T CA -1.832 60.301 62.100 0.055 0.000 1.049 33 T CB 0.894 69.782 68.868 0.035 0.000 0.947 33 T HN 0.405 8.618 8.240 -0.045 0.000 0.472 34 F N 3.052 123.009 119.950 0.012 0.000 2.538 34 F HA 0.816 nan 4.527 nan 0.000 0.325 34 F C -1.119 174.669 175.800 -0.020 0.000 1.066 34 F CA -1.244 56.749 58.000 -0.012 0.000 0.946 34 F CB 3.387 42.357 39.000 -0.050 0.000 1.199 34 F HN 0.105 8.603 8.300 0.330 0.000 0.473 35 R N 1.791 122.379 120.500 0.147 0.000 2.513 35 R HA 0.426 nan 4.340 nan 0.000 0.301 35 R C -1.534 174.799 176.300 0.056 0.000 0.968 35 R CA -2.236 53.905 56.100 0.068 0.000 0.872 35 R CB 2.562 32.871 30.300 0.016 0.000 1.177 35 R HN 0.825 9.183 8.270 0.148 0.000 0.444 36 L N 5.838 127.081 121.223 0.034 0.000 2.499 36 L HA 0.057 nan 4.340 nan 0.000 0.273 36 L C -0.065 176.787 176.870 -0.030 0.000 1.195 36 L CA 0.406 55.244 54.840 -0.005 0.000 0.882 36 L CB -0.224 41.845 42.059 0.016 0.000 1.133 36 L HN 0.218 8.472 8.230 0.041 0.000 0.483 37 L N 3.505 124.645 121.223 -0.140 0.000 2.461 37 L HA -0.174 nan 4.340 nan 0.000 0.272 37 L C 0.375 177.231 176.870 -0.023 0.000 1.197 37 L CA 0.795 55.528 54.840 -0.178 0.000 0.836 37 L CB 0.437 42.141 42.059 -0.592 0.000 1.105 37 L HN -0.028 8.071 8.230 -0.218 0.000 0.477 38 L N -4.183 117.062 121.223 0.036 0.000 4.312 38 L HA -0.331 nan 4.340 nan 0.000 0.427 38 L C -0.599 176.324 176.870 0.089 0.000 1.149 38 L CA 0.792 55.683 54.840 0.085 0.000 0.978 38 L CB -2.058 40.093 42.059 0.154 0.000 1.963 38 L HN 0.436 8.678 8.230 0.019 0.000 0.970 39 V N -8.949 111.026 119.914 0.102 0.000 3.130 39 V HA 0.765 nan 4.120 nan 0.000 0.310 39 V C -2.332 173.840 176.094 0.130 0.000 1.158 39 V CA -2.935 59.419 62.300 0.089 0.000 1.029 39 V CB 4.612 36.475 31.823 0.067 0.000 1.057 39 V HN -0.967 7.239 8.190 0.106 0.048 0.436 40 D N 0.741 121.193 120.400 0.087 0.000 2.478 40 D HA 0.490 nan 4.640 nan 0.000 0.240 40 D C -1.274 175.050 176.300 0.040 0.000 1.364 40 D CA -0.705 53.361 54.000 0.109 0.000 0.987 40 D CB 3.429 44.300 40.800 0.120 0.000 1.328 40 D HN 0.111 8.510 8.370 0.048 0.000 0.584 41 T N 2.193 116.771 114.554 0.040 0.000 2.922 41 T HA 0.497 nan 4.350 nan 0.000 0.285 41 T C -1.856 172.856 174.700 0.019 0.000 1.005 41 T CA -3.083 59.024 62.100 0.012 0.000 1.061 41 T CB -0.571 68.309 68.868 0.020 0.000 1.007 41 T HN -0.397 8.100 8.240 0.057 -0.223 0.502 42 P HA -0.069 nan 4.420 nan 0.000 0.267 42 P C -1.436 175.878 177.300 0.022 0.000 1.200 42 P CA -0.228 62.881 63.100 0.015 0.000 0.772 42 P CB 0.655 32.370 31.700 0.025 0.000 0.855 43 E N 3.321 123.534 120.200 0.021 0.000 2.373 43 E HA -0.046 nan 4.350 nan 0.000 0.267 43 E C 0.976 177.590 176.600 0.022 0.000 1.032 43 E CA 0.480 56.895 56.400 0.026 0.000 0.889 43 E CB 1.701 31.420 29.700 0.032 0.000 0.984 43 E HN 0.160 8.878 8.360 0.016 -0.348 0.425 44 T N -1.020 113.549 114.554 0.024 0.000 3.016 44 T HA 0.331 nan 4.350 nan 0.000 0.271 44 T C 0.105 174.816 174.700 0.017 0.000 0.968 44 T CA 0.368 62.478 62.100 0.017 0.000 0.891 44 T CB 0.432 69.308 68.868 0.014 0.000 1.149 44 T HN 0.162 8.419 8.240 0.028 0.000 0.524 45 K N 0.557 120.975 120.400 0.030 0.000 4.623 45 K HA 0.268 nan 4.320 nan 0.000 0.211 45 K C -0.287 176.344 176.600 0.050 0.000 1.111 45 K CA -1.388 54.914 56.287 0.025 0.000 1.955 45 K CB 1.358 33.869 32.500 0.018 0.000 2.808 45 K HN -0.330 8.215 8.250 0.039 -0.272 0.599 46 H N 3.024 122.079 119.070 -0.025 0.000 2.655 46 H HA -0.155 nan 4.556 nan 0.000 0.223 46 H C -0.651 174.669 175.328 -0.012 0.000 0.642 46 H CA -0.496 55.539 56.048 -0.022 0.000 1.452 46 H CB -0.506 29.240 29.762 -0.027 0.000 1.381 46 H HN 0.044 8.392 8.280 0.113 0.000 0.380 47 P HA -0.218 nan 4.420 nan 0.000 0.219 47 P C -0.059 177.304 177.300 0.106 0.000 1.144 47 P CA 1.796 64.903 63.100 0.011 0.000 0.806 47 P CB 0.016 31.678 31.700 -0.063 0.000 0.771 48 K N -2.293 118.285 120.400 0.297 0.000 2.097 48 K HA -0.231 nan 4.320 nan 0.000 0.205 48 K C 1.637 178.313 176.600 0.126 0.000 1.050 48 K CA 2.447 58.875 56.287 0.235 0.000 0.938 48 K CB 0.466 33.141 32.500 0.292 0.000 0.718 48 K HN -0.540 7.950 8.250 0.495 0.057 0.442 49 K N -4.981 115.497 120.400 0.131 0.000 2.284 49 K HA -0.013 nan 4.320 nan 0.000 0.198 49 K C 0.618 177.246 176.600 0.047 0.000 1.048 49 K CA 0.002 56.322 56.287 0.056 0.000 0.987 49 K CB 1.369 33.888 32.500 0.033 0.000 0.800 49 K HN -0.186 8.105 8.250 0.226 0.094 0.486 50 G N 0.001 108.838 108.800 0.062 0.000 2.750 50 G HA2 -0.412 nan 3.960 nan 0.000 0.228 50 G HA3 -0.412 nan 3.960 nan 0.000 0.228 50 G C -1.203 173.709 174.900 0.020 0.000 1.367 50 G CA -0.381 44.738 45.100 0.031 0.000 0.871 50 G HN -0.502 7.674 8.290 0.101 0.174 0.560 51 V N 1.706 121.622 119.914 0.003 0.000 2.370 51 V HA -0.114 nan 4.120 nan 0.000 0.257 51 V C -0.302 175.781 176.094 -0.018 0.000 1.064 51 V CA 0.120 62.416 62.300 -0.006 0.000 0.975 51 V CB -0.912 30.902 31.823 -0.015 0.000 1.067 51 V HN 0.107 8.296 8.190 -0.001 0.000 0.485 52 E N 8.036 128.229 120.200 -0.012 0.000 2.373 52 E HA 0.063 nan 4.350 nan 0.000 0.263 52 E C -0.286 176.286 176.600 -0.047 0.000 1.073 52 E CA -0.463 55.923 56.400 -0.023 0.000 0.894 52 E CB 1.584 31.279 29.700 -0.008 0.000 1.008 52 E HN 0.411 8.661 8.360 -0.000 0.109 0.420 53 K N 1.801 122.153 120.400 -0.080 0.000 2.448 53 K HA -0.182 nan 4.320 nan 0.000 0.278 53 K C 0.209 176.750 176.600 -0.099 0.000 1.009 53 K CA 1.036 57.202 56.287 -0.200 0.000 0.995 53 K CB -0.196 32.138 32.500 -0.277 0.000 0.917 53 K HN 0.373 8.585 8.250 -0.064 0.000 0.481 54 Y N -0.479 119.784 120.300 -0.061 0.000 4.936 54 Y HA -0.372 nan 4.550 nan 0.000 0.260 54 Y C 0.964 176.833 175.900 -0.051 0.000 0.928 54 Y CA 1.770 59.830 58.100 -0.067 0.000 1.869 54 Y CB -2.103 36.291 38.460 -0.110 0.000 1.344 54 Y HN 0.100 8.168 8.280 -0.438 -0.051 0.521 55 G N -0.951 107.882 108.800 0.055 0.000 2.459 55 G HA2 -0.242 nan 3.960 nan 0.000 0.217 55 G HA3 -0.242 nan 3.960 nan 0.000 0.217 55 G C -1.506 173.418 174.900 0.041 0.000 1.183 55 G CA 2.714 47.837 45.100 0.038 0.000 0.776 55 G HN 0.009 8.208 8.290 0.006 0.095 0.552 56 P HA -0.168 nan 4.420 nan 0.000 0.218 56 P C 1.445 178.780 177.300 0.058 0.000 1.149 56 P CA 2.357 65.475 63.100 0.030 0.000 0.817 56 P CB -0.171 31.533 31.700 0.006 0.000 0.785 57 E N -1.491 118.757 120.200 0.080 0.000 2.047 57 E HA -0.307 nan 4.350 nan 0.000 0.191 57 E C 1.848 178.527 176.600 0.132 0.000 0.987 57 E CA 3.511 59.983 56.400 0.120 0.000 0.799 57 E CB -1.181 28.627 29.700 0.179 0.000 0.752 57 E HN -0.024 8.262 8.360 0.074 0.118 0.449 58 A N -0.753 122.127 122.820 0.099 0.000 1.933 58 A HA -0.252 nan 4.320 nan 0.000 0.218 58 A C 2.297 179.956 177.584 0.124 0.000 1.175 58 A CA 3.097 55.185 52.037 0.085 0.000 0.628 58 A CB -0.893 18.129 19.000 0.036 0.000 0.814 58 A HN 0.224 8.431 8.150 0.095 0.000 0.444 59 S N -0.479 115.277 115.700 0.093 0.000 2.356 59 S HA -0.407 nan 4.470 nan 0.000 0.223 59 S C 1.975 176.630 174.600 0.091 0.000 1.032 59 S CA 3.458 61.706 58.200 0.079 0.000 1.005 59 S CB -0.094 63.137 63.200 0.052 0.000 0.867 59 S HN -0.300 8.050 8.310 0.078 0.007 0.449 60 A N 1.619 124.498 122.820 0.099 0.000 1.902 60 A HA -0.225 nan 4.320 nan 0.000 0.217 60 A C 1.635 179.280 177.584 0.102 0.000 1.181 60 A CA 2.899 54.987 52.037 0.085 0.000 0.623 60 A CB -0.851 18.197 19.000 0.080 0.000 0.818 60 A HN -0.315 7.894 8.150 0.098 0.000 0.443 61 F N -1.286 118.672 119.950 0.013 0.000 2.069 61 F HA -0.483 nan 4.527 nan 0.000 0.298 61 F C 1.671 177.474 175.800 0.004 0.000 1.113 61 F CA 4.457 62.462 58.000 0.009 0.000 1.214 61 F CB 0.300 39.306 39.000 0.009 0.000 0.978 61 F HN 0.140 8.616 8.300 0.294 0.000 0.474 62 T N 1.951 116.646 114.554 0.234 0.000 2.684 62 T HA -0.479 nan 4.350 nan 0.000 0.267 62 T C 1.770 176.480 174.700 0.016 0.000 1.036 62 T CA 4.892 67.065 62.100 0.122 0.000 1.148 62 T CB -0.690 68.251 68.868 0.122 0.000 0.863 62 T HN -0.187 8.232 8.240 0.299 0.000 0.436 63 K N 0.978 121.390 120.400 0.020 0.000 2.009 63 K HA -0.452 nan 4.320 nan 0.000 0.210 63 K C 2.062 178.638 176.600 -0.039 0.000 1.049 63 K CA 3.523 59.809 56.287 -0.003 0.000 0.929 63 K CB 0.002 32.508 32.500 0.010 0.000 0.714 63 K HN -0.082 8.198 8.250 0.050 0.000 0.440 64 K N -1.412 118.945 120.400 -0.071 0.000 2.009 64 K HA -0.345 nan 4.320 nan 0.000 0.210 64 K C 2.454 178.973 176.600 -0.135 0.000 1.049 64 K CA 2.766 58.988 56.287 -0.109 0.000 0.929 64 K CB -0.527 31.880 32.500 -0.154 0.000 0.714 64 K HN -0.218 7.996 8.250 -0.060 0.000 0.440 65 M N -1.772 117.711 119.600 -0.196 0.000 2.149 65 M HA -0.364 nan 4.480 nan 0.000 0.261 65 M C 1.246 177.492 176.300 -0.090 0.000 1.064 65 M CA 3.767 58.960 55.300 -0.178 0.000 1.102 65 M CB 0.451 32.914 32.600 -0.228 0.000 1.369 65 M HN -0.464 7.681 8.290 -0.242 0.000 0.408 66 V N -9.369 110.508 119.914 -0.061 0.000 2.878 66 V HA 0.080 nan 4.120 nan 0.000 0.250 66 V C 1.973 178.049 176.094 -0.031 0.000 1.075 66 V CA 1.259 63.536 62.300 -0.037 0.000 1.096 66 V CB -0.272 31.536 31.823 -0.025 0.000 0.724 66 V HN -0.268 7.885 8.190 -0.061 0.000 0.467 67 E N 0.839 121.019 120.200 -0.034 0.000 2.158 67 E HA -0.145 nan 4.350 nan 0.000 0.191 67 E C 1.662 178.246 176.600 -0.027 0.000 0.982 67 E CA 2.418 58.803 56.400 -0.025 0.000 0.823 67 E CB 0.162 29.849 29.700 -0.022 0.000 0.766 67 E HN 0.218 8.553 8.360 -0.043 0.000 0.468 68 N N -2.180 116.496 118.700 -0.039 0.000 2.336 68 N HA -0.018 nan 4.740 nan 0.000 0.189 68 N C -1.191 174.301 175.510 -0.031 0.000 1.113 68 N CA 0.014 53.042 53.050 -0.036 0.000 0.858 68 N CB 0.381 38.838 38.487 -0.048 0.000 0.970 68 N HN -0.520 7.830 8.380 -0.051 0.000 0.471 69 A N -1.076 121.727 122.820 -0.029 0.000 2.388 69 A HA 0.027 nan 4.320 nan 0.000 0.257 69 A C -0.341 177.235 177.584 -0.014 0.000 1.095 69 A CA -0.048 51.977 52.037 -0.021 0.000 0.791 69 A CB 0.386 19.375 19.000 -0.019 0.000 1.029 69 A HN -0.662 7.401 8.150 -0.031 0.068 0.489 70 K N 0.207 120.601 120.400 -0.011 0.000 2.314 70 K HA -0.120 nan 4.320 nan 0.000 0.198 70 K C -0.123 176.474 176.600 -0.005 0.000 1.045 70 K CA 1.229 57.511 56.287 -0.008 0.000 0.988 70 K CB 0.519 33.014 32.500 -0.008 0.000 0.783 70 K HN 0.134 8.830 8.250 -0.011 -0.453 0.484 71 K N -1.497 118.900 120.400 -0.005 0.000 2.513 71 K HA 0.236 nan 4.320 nan 0.000 0.251 71 K C -2.222 174.379 176.600 0.002 0.000 0.939 71 K CA -0.580 55.706 56.287 -0.003 0.000 0.793 71 K CB 3.108 35.605 32.500 -0.006 0.000 1.241 71 K HN -0.511 7.859 8.250 -0.005 -0.123 0.431 72 I N 3.694 124.263 120.570 -0.002 0.000 2.509 72 I HA 0.544 nan 4.170 nan 0.000 0.293 72 I C -1.741 174.369 176.117 -0.011 0.000 1.020 72 I CA -0.979 60.317 61.300 -0.007 0.000 1.088 72 I CB 2.981 40.961 38.000 -0.033 0.000 1.267 72 I HN 0.701 8.909 8.210 -0.003 0.000 0.430 73 E N 4.629 124.836 120.200 0.011 0.000 2.293 73 E HA 0.747 nan 4.350 nan 0.000 0.270 73 E C -1.655 174.937 176.600 -0.012 0.000 0.879 73 E CA -1.582 54.816 56.400 -0.003 0.000 0.756 73 E CB 4.072 33.760 29.700 -0.019 0.000 1.208 73 E HN 0.249 8.641 8.360 0.054 0.000 0.428 74 V N -1.393 118.440 119.914 -0.135 0.000 2.547 74 V HA 0.851 nan 4.120 nan 0.000 0.299 74 V C -1.955 174.021 176.094 -0.196 0.000 1.040 74 V CA -3.065 59.044 62.300 -0.318 0.000 0.913 74 V CB 1.923 33.293 31.823 -0.754 0.000 0.992 74 V HN 0.932 8.958 8.190 -0.104 0.101 0.449 75 E N 4.971 125.092 120.200 -0.133 0.000 2.373 75 E HA 0.481 nan 4.350 nan 0.000 0.251 75 E C -1.114 175.508 176.600 0.036 0.000 0.923 75 E CA -1.602 54.845 56.400 0.078 0.000 0.798 75 E CB 3.472 33.413 29.700 0.402 0.000 1.303 75 E HN 0.372 8.639 8.360 -0.155 0.000 0.412 76 F N 5.683 125.746 119.950 0.189 0.000 2.450 76 F HA 0.134 nan 4.527 nan 0.000 0.339 76 F C -0.355 175.549 175.800 0.173 0.000 1.146 76 F CA 1.623 59.704 58.000 0.136 0.000 1.267 76 F CB 0.441 39.507 39.000 0.111 0.000 1.178 76 F HN 0.507 8.901 8.300 0.156 0.000 0.585 77 D N 1.166 121.749 120.400 0.306 0.000 2.496 77 D HA 0.076 nan 4.640 nan 0.000 0.283 77 D C -0.004 176.412 176.300 0.193 0.000 1.214 77 D CA -0.815 53.337 54.000 0.252 0.000 1.089 77 D CB 1.988 42.908 40.800 0.198 0.000 1.141 77 D HN 0.219 8.754 8.370 0.275 0.000 0.580 78 K N -1.398 119.083 120.400 0.135 0.000 2.404 78 K HA 0.180 nan 4.320 nan 0.000 0.194 78 K C 0.428 177.073 176.600 0.074 0.000 1.023 78 K CA -0.060 56.286 56.287 0.097 0.000 1.094 78 K CB 0.417 32.962 32.500 0.075 0.000 0.841 78 K HN 0.375 8.701 8.250 0.126 0.000 0.523 79 G N 1.072 109.920 108.800 0.080 0.000 3.019 79 G HA2 0.192 nan 3.960 nan 0.000 0.152 79 G HA3 0.192 nan 3.960 nan 0.000 0.152 79 G C -1.930 172.995 174.900 0.041 0.000 1.320 79 G CA -0.707 44.427 45.100 0.057 0.000 1.013 79 G HN -0.054 8.473 8.290 0.102 -0.175 0.593 80 Q N -1.056 118.761 119.800 0.028 0.000 2.392 80 Q HA -0.056 nan 4.340 nan 0.000 0.262 80 Q C -0.204 175.810 176.000 0.023 0.000 1.003 80 Q CA 0.934 56.739 55.803 0.003 0.000 0.888 80 Q CB 0.459 29.189 28.738 -0.014 0.000 1.260 80 Q HN -0.015 8.275 8.270 0.033 0.000 0.435 81 R N -1.520 118.966 120.500 -0.023 0.000 2.334 81 R HA 0.071 nan 4.340 nan 0.000 0.216 81 R C -0.719 175.598 176.300 0.027 0.000 0.905 81 R CA 0.230 56.331 56.100 0.002 0.000 1.064 81 R CB 0.775 30.887 30.300 -0.313 0.000 1.046 81 R HN 0.525 8.758 8.270 -0.062 0.000 0.508 82 T N -6.468 108.076 114.554 -0.016 0.000 2.900 82 T HA 0.492 nan 4.350 nan 0.000 0.303 82 T C -1.529 173.152 174.700 -0.032 0.000 1.142 82 T CA -2.526 59.553 62.100 -0.036 0.000 1.007 82 T CB 2.732 71.561 68.868 -0.064 0.000 1.156 82 T HN -0.668 7.515 8.240 -0.026 0.042 0.490 83 D N 1.568 121.952 120.400 -0.027 0.000 2.539 83 D HA 0.331 nan 4.640 nan 0.000 0.276 83 D C 1.313 177.556 176.300 -0.095 0.000 1.206 83 D CA -2.124 51.853 54.000 -0.039 0.000 1.081 83 D CB 1.098 41.905 40.800 0.010 0.000 1.142 83 D HN 0.232 8.587 8.370 -0.024 0.000 0.595 84 K N -2.842 117.438 120.400 -0.199 0.000 2.280 84 K HA -0.229 nan 4.320 nan 0.000 0.202 84 K C 0.191 176.566 176.600 -0.376 0.000 1.047 84 K CA 2.523 58.613 56.287 -0.329 0.000 0.942 84 K CB -0.416 31.806 32.500 -0.463 0.000 0.739 84 K HN 0.529 8.661 8.250 -0.196 0.000 0.457 85 Y N -1.565 118.706 120.300 -0.049 0.000 2.461 85 Y HA -0.010 nan 4.550 nan 0.000 0.277 85 Y C -0.022 175.850 175.900 -0.047 0.000 1.182 85 Y CA -1.085 56.991 58.100 -0.041 0.000 1.276 85 Y CB -0.361 38.076 38.460 -0.038 0.000 1.087 85 Y HN -0.772 7.544 8.280 -0.134 -0.116 0.519 86 G N -1.146 107.672 108.800 0.029 0.000 2.143 86 G HA2 -0.452 nan 3.960 nan 0.000 0.248 86 G HA3 -0.452 nan 3.960 nan 0.000 0.248 86 G C -0.369 174.511 174.900 -0.034 0.000 0.991 86 G CA 0.149 45.245 45.100 -0.007 0.000 0.689 86 G HN -0.244 7.855 8.290 -0.024 0.176 0.522 87 R N 0.349 120.839 120.500 -0.017 0.000 2.357 87 R HA 0.088 nan 4.340 nan 0.000 0.296 87 R C 0.022 176.218 176.300 -0.173 0.000 1.052 87 R CA -0.706 55.339 56.100 -0.092 0.000 0.988 87 R CB 0.903 31.189 30.300 -0.023 0.000 1.025 87 R HN -0.311 8.237 8.270 0.040 -0.254 0.469 88 G N 1.375 109.912 108.800 -0.437 0.000 2.406 88 G HA2 0.165 nan 3.960 nan 0.000 0.251 88 G HA3 0.165 nan 3.960 nan 0.000 0.251 88 G C -2.343 172.504 174.900 -0.089 0.000 1.271 88 G CA -0.306 44.516 45.100 -0.464 0.000 0.859 88 G HN 0.551 8.470 8.290 -0.619 0.000 0.540 89 L N 5.173 126.472 121.223 0.126 0.000 2.276 89 L HA 0.574 nan 4.340 nan 0.000 0.286 89 L C -2.168 174.757 176.870 0.092 0.000 1.024 89 L CA -0.626 54.277 54.840 0.104 0.000 0.826 89 L CB -0.035 42.069 42.059 0.074 0.000 1.211 89 L HN 0.321 8.571 8.230 0.218 0.111 0.422 90 A N 2.023 124.811 122.820 -0.053 0.000 2.581 90 A HA 0.595 nan 4.320 nan 0.000 0.290 90 A C -2.219 175.166 177.584 -0.331 0.000 1.119 90 A CA -0.540 51.343 52.037 -0.258 0.000 0.670 90 A CB 3.594 22.347 19.000 -0.411 0.000 1.280 90 A HN -0.168 7.975 8.150 -0.011 0.000 0.425 91 Y N -2.249 118.021 120.300 -0.049 0.000 2.326 91 Y HA 0.463 nan 4.550 nan 0.000 0.337 91 Y C -1.033 174.750 175.900 -0.196 0.000 1.023 91 Y CA -0.640 57.410 58.100 -0.083 0.000 1.143 91 Y CB 1.271 39.775 38.460 0.073 0.000 1.183 91 Y HN 0.307 8.444 8.280 -0.051 0.113 0.485 92 I N 2.268 122.730 120.570 -0.180 0.000 2.433 92 I HA 0.398 nan 4.170 nan 0.000 0.292 92 I C -1.665 174.265 176.117 -0.312 0.000 1.001 92 I CA -1.131 60.056 61.300 -0.188 0.000 1.119 92 I CB 2.657 40.549 38.000 -0.180 0.000 1.289 92 I HN 0.213 8.609 8.210 -0.164 -0.284 0.438 93 Y N 5.984 126.253 120.300 -0.051 0.000 2.352 93 Y HA 0.455 nan 4.550 nan 0.000 0.339 93 Y C -1.473 174.399 175.900 -0.046 0.000 0.992 93 Y CA -2.077 56.001 58.100 -0.037 0.000 1.100 93 Y CB 1.891 40.324 38.460 -0.044 0.000 1.192 93 Y HN 0.891 9.195 8.280 0.220 0.108 0.458 94 A N 3.376 126.243 122.820 0.078 0.000 2.277 94 A HA 0.339 nan 4.320 nan 0.000 0.318 94 A C -0.765 176.845 177.584 0.043 0.000 1.339 94 A CA -1.419 50.638 52.037 0.032 0.000 0.875 94 A CB 0.550 19.546 19.000 -0.007 0.000 1.158 94 A HN 1.009 9.093 8.150 0.058 0.100 0.514 95 D N 5.805 126.225 120.400 0.035 0.000 2.689 95 D HA -0.427 nan 4.640 nan 0.000 0.237 95 D C 0.189 176.511 176.300 0.037 0.000 1.148 95 D CA 1.507 55.520 54.000 0.022 0.000 0.656 95 D CB -1.510 39.293 40.800 0.005 0.000 1.050 95 D HN 1.186 9.464 8.370 0.030 0.110 0.426 96 G N -6.500 102.341 108.800 0.067 0.000 2.184 96 G HA2 -0.541 nan 3.960 nan 0.000 0.264 96 G HA3 -0.541 nan 3.960 nan 0.000 0.264 96 G C -0.958 174.048 174.900 0.176 0.000 0.975 96 G CA 0.341 45.487 45.100 0.076 0.000 0.642 96 G HN 0.523 8.856 8.290 0.081 0.006 0.536 97 K N 1.171 121.666 120.400 0.158 0.000 2.235 97 K HA 0.223 nan 4.320 nan 0.000 0.266 97 K C -1.039 175.595 176.600 0.057 0.000 0.980 97 K CA -1.820 54.540 56.287 0.122 0.000 0.849 97 K CB 1.218 33.756 32.500 0.062 0.000 1.098 97 K HN -0.054 8.068 8.250 0.118 0.200 0.445 98 M N 5.652 125.223 119.600 -0.049 0.000 2.251 98 M HA -0.052 nan 4.480 nan 0.000 0.346 98 M C 0.663 176.878 176.300 -0.141 0.000 1.499 98 M CA 1.007 56.085 55.300 -0.370 0.000 1.128 98 M CB 0.331 32.675 32.600 -0.426 0.000 1.809 98 M HN 0.747 9.065 8.290 0.047 0.000 0.464 99 V N 7.214 127.049 119.914 -0.131 0.000 2.407 99 V HA -0.595 nan 4.120 nan 0.000 0.248 99 V C 1.616 177.724 176.094 0.024 0.000 1.055 99 V CA 4.536 66.833 62.300 -0.004 0.000 1.049 99 V CB -0.825 30.993 31.823 -0.008 0.000 0.662 99 V HN 0.945 9.001 8.190 -0.223 0.000 0.455 100 N N -0.597 118.097 118.700 -0.010 0.000 2.043 100 N HA -0.418 nan 4.740 nan 0.000 0.193 100 N C 1.685 177.215 175.510 0.033 0.000 1.037 100 N CA 3.902 56.976 53.050 0.040 0.000 0.851 100 N CB -0.981 37.575 38.487 0.115 0.000 1.027 100 N HN -0.191 8.133 8.380 -0.070 0.014 0.422 101 E N 0.388 120.601 120.200 0.021 0.000 2.072 101 E HA -0.293 nan 4.350 nan 0.000 0.191 101 E C 1.565 178.162 176.600 -0.005 0.000 0.985 101 E CA 2.582 58.981 56.400 -0.002 0.000 0.801 101 E CB -0.367 29.355 29.700 0.037 0.000 0.750 101 E HN -0.328 8.033 8.360 0.002 0.000 0.452 102 A N -0.418 122.430 122.820 0.047 0.000 1.917 102 A HA -0.270 nan 4.320 nan 0.000 0.219 102 A C 2.641 180.208 177.584 -0.028 0.000 1.182 102 A CA 3.086 55.190 52.037 0.110 0.000 0.633 102 A CB -0.752 18.421 19.000 0.287 0.000 0.819 102 A HN -0.176 8.004 8.150 0.051 0.000 0.448 103 L N -2.766 118.422 121.223 -0.058 0.000 2.072 103 L HA -0.369 nan 4.340 nan 0.000 0.205 103 L C 2.058 178.818 176.870 -0.183 0.000 1.079 103 L CA 3.096 57.799 54.840 -0.228 0.000 0.752 103 L CB -0.046 41.960 42.059 -0.088 0.000 0.906 103 L HN -0.336 7.902 8.230 0.028 0.009 0.436 104 V N -0.476 119.390 119.914 -0.080 0.000 2.343 104 V HA -0.440 nan 4.120 nan 0.000 0.247 104 V C 2.893 178.961 176.094 -0.043 0.000 1.051 104 V CA 4.020 66.301 62.300 -0.033 0.000 1.036 104 V CB -0.876 30.938 31.823 -0.015 0.000 0.654 104 V HN -0.497 7.663 8.190 -0.051 0.000 0.451 105 R N 0.124 120.577 120.500 -0.078 0.000 2.152 105 R HA -0.241 nan 4.340 nan 0.000 0.232 105 R C 1.766 178.019 176.300 -0.078 0.000 1.117 105 R CA 2.259 58.315 56.100 -0.073 0.000 0.981 105 R CB -0.436 29.828 30.300 -0.060 0.000 0.870 105 R HN 0.375 8.598 8.270 -0.079 0.000 0.451 106 Q N -3.451 116.254 119.800 -0.159 0.000 2.425 106 Q HA 0.027 nan 4.340 nan 0.000 0.204 106 Q C 0.477 176.371 176.000 -0.177 0.000 0.933 106 Q CA -0.308 55.371 55.803 -0.207 0.000 0.939 106 Q CB 0.349 28.808 28.738 -0.464 0.000 1.044 106 Q HN -0.640 7.383 8.270 -0.211 0.120 0.513 107 G N -1.892 106.846 108.800 -0.103 0.000 2.149 107 G HA2 -0.430 nan 3.960 nan 0.000 0.235 107 G HA3 -0.430 nan 3.960 nan 0.000 0.235 107 G C -0.629 174.073 174.900 -0.330 0.000 1.018 107 G CA 0.581 45.627 45.100 -0.090 0.000 0.728 107 G HN -0.087 7.985 8.290 -0.069 0.177 0.508 108 L N -2.260 118.789 121.223 -0.289 0.000 2.693 108 L HA 0.239 nan 4.340 nan 0.000 0.235 108 L C -1.814 174.945 176.870 -0.186 0.000 1.127 108 L CA -0.606 54.065 54.840 -0.282 0.000 0.914 108 L CB 0.188 42.050 42.059 -0.328 0.000 1.193 108 L HN -0.265 7.791 8.230 -0.255 0.021 0.502 109 A N -3.593 119.136 122.820 -0.151 0.000 2.608 109 A HA 0.296 nan 4.320 nan 0.000 0.292 109 A C -2.577 174.997 177.584 -0.018 0.000 1.066 109 A CA -0.591 51.399 52.037 -0.078 0.000 0.676 109 A CB 2.712 21.691 19.000 -0.035 0.000 1.277 109 A HN -0.827 7.179 8.150 -0.142 0.059 0.413 110 K N -1.184 119.218 120.400 0.003 0.000 2.208 110 K HA 0.566 nan 4.320 nan 0.000 0.247 110 K C -0.765 175.873 176.600 0.062 0.000 0.953 110 K CA -1.991 54.359 56.287 0.104 0.000 0.837 110 K CB 2.641 35.172 32.500 0.053 0.000 1.131 110 K HN -0.174 8.063 8.250 -0.022 0.000 0.431 111 V N 2.153 122.112 119.914 0.075 0.000 2.521 111 V HA 0.035 nan 4.120 nan 0.000 0.286 111 V C -0.959 175.116 176.094 -0.032 0.000 1.034 111 V CA 0.889 63.206 62.300 0.028 0.000 1.045 111 V CB -1.104 30.731 31.823 0.021 0.000 0.974 111 V HN -0.053 8.551 8.190 0.124 -0.340 0.480 112 A N 6.931 129.713 122.820 -0.065 0.000 2.568 112 A HA 0.359 nan 4.320 nan 0.000 0.291 112 A C -2.298 175.169 177.584 -0.195 0.000 1.159 112 A CA -0.230 51.669 52.037 -0.229 0.000 0.679 112 A CB 2.601 21.355 19.000 -0.411 0.000 1.285 112 A HN -0.155 7.852 8.150 -0.007 0.138 0.428 113 Y N -5.629 114.512 120.300 -0.265 0.000 3.108 113 Y HA -0.296 nan 4.550 nan 0.000 0.208 113 Y C -0.878 174.562 175.900 -0.766 0.000 1.245 113 Y CA -0.215 57.510 58.100 -0.625 0.000 1.171 113 Y CB -2.844 35.395 38.460 -0.369 0.000 1.331 113 Y HN 0.005 7.829 8.280 -0.761 0.000 0.534 114 V N 0.488 120.153 119.914 -0.415 0.000 2.352 114 V HA -0.111 nan 4.120 nan 0.000 0.253 114 V C -0.356 175.633 176.094 -0.175 0.000 1.083 114 V CA -0.219 61.956 62.300 -0.207 0.000 0.993 114 V CB -1.792 29.986 31.823 -0.075 0.000 1.111 114 V HN -0.447 7.529 8.190 -0.357 0.000 0.490 115 Y N 8.033 128.388 120.300 0.092 0.000 2.356 115 Y HA 0.197 nan 4.550 nan 0.000 0.334 115 Y C -0.880 175.056 175.900 0.059 0.000 0.958 115 Y CA -2.445 55.697 58.100 0.071 0.000 1.196 115 Y CB 0.975 39.476 38.460 0.068 0.000 1.137 115 Y HN -0.326 7.941 8.280 -0.021 0.000 0.485 116 K N 5.392 125.907 120.400 0.191 0.000 2.180 116 K HA 0.210 nan 4.320 nan 0.000 0.251 116 K C -1.669 174.999 176.600 0.114 0.000 1.014 116 K CA -1.573 54.790 56.287 0.127 0.000 0.913 116 K CB -0.655 31.900 32.500 0.091 0.000 1.008 116 K HN 0.441 8.806 8.250 0.191 0.000 0.490 117 P HA 0.068 nan 4.420 nan 0.000 0.255 117 P C -1.156 176.200 177.300 0.093 0.000 1.357 117 P CA -0.017 63.130 63.100 0.079 0.000 0.839 117 P CB -0.027 31.709 31.700 0.061 0.000 1.356 118 N N 3.224 121.993 118.700 0.115 0.000 3.259 118 N HA -0.033 nan 4.740 nan 0.000 0.308 118 N C -1.560 174.032 175.510 0.136 0.000 1.334 118 N CA -0.239 52.884 53.050 0.122 0.000 1.202 118 N CB -1.617 36.941 38.487 0.118 0.000 1.485 118 N HN -0.242 8.119 8.380 0.129 0.096 0.549 119 N N -2.624 116.156 118.700 0.133 0.000 2.390 119 N HA 0.124 nan 4.740 nan 0.000 0.259 119 N C 1.022 176.600 175.510 0.114 0.000 1.395 119 N CA -0.660 52.476 53.050 0.143 0.000 0.852 119 N CB 0.044 38.593 38.487 0.102 0.000 1.371 119 N HN -0.411 7.965 8.380 0.110 0.070 0.491 120 T N 3.715 118.306 114.554 0.061 0.000 2.737 120 T HA -0.265 nan 4.350 nan 0.000 0.269 120 T C 0.889 175.532 174.700 -0.096 0.000 1.040 120 T CA 4.651 66.701 62.100 -0.084 0.000 1.142 120 T CB -0.298 68.420 68.868 -0.250 0.000 0.861 120 T HN -0.038 8.527 8.240 0.100 -0.265 0.456 121 H N -2.043 117.043 119.070 0.027 0.000 2.520 121 H HA 0.435 nan 4.556 nan 0.000 0.284 121 H C 0.324 175.703 175.328 0.085 0.000 1.037 121 H CA -2.649 53.376 56.048 -0.039 0.000 1.168 121 H CB -0.597 28.973 29.762 -0.320 0.000 1.497 121 H HN -0.600 7.671 8.280 0.026 0.024 0.547 122 E N 1.225 121.542 120.200 0.194 0.000 2.070 122 E HA -0.486 nan 4.350 nan 0.000 0.197 122 E C 1.543 178.204 176.600 0.102 0.000 1.004 122 E CA 4.210 60.694 56.400 0.139 0.000 0.805 122 E CB -0.052 29.706 29.700 0.098 0.000 0.744 122 E HN -0.236 8.036 8.360 0.162 0.185 0.451 123 Q N -3.127 116.734 119.800 0.102 0.000 2.119 123 Q HA -0.284 nan 4.340 nan 0.000 0.201 123 Q C 2.397 178.446 176.000 0.083 0.000 0.972 123 Q CA 2.946 58.792 55.803 0.073 0.000 0.847 123 Q CB -1.256 27.521 28.738 0.065 0.000 0.903 123 Q HN 0.301 8.638 8.270 0.112 0.000 0.433 124 H N 1.309 120.391 119.070 0.020 0.000 2.293 124 H HA -0.219 nan 4.556 nan 0.000 0.300 124 H C 2.168 177.489 175.328 -0.013 0.000 1.082 124 H CA 3.210 59.251 56.048 -0.011 0.000 1.308 124 H CB -0.354 29.381 29.762 -0.046 0.000 1.375 124 H HN -0.239 8.177 8.280 0.227 0.000 0.495 125 L N -2.025 119.170 121.223 -0.046 0.000 2.046 125 L HA -0.455 nan 4.340 nan 0.000 0.208 125 L C 2.478 179.291 176.870 -0.095 0.000 1.077 125 L CA 3.219 58.002 54.840 -0.094 0.000 0.747 125 L CB -0.570 41.518 42.059 0.049 0.000 0.896 125 L HN -0.060 8.244 8.230 0.124 0.000 0.432 126 R N -1.747 118.722 120.500 -0.052 0.000 2.075 126 R HA -0.382 nan 4.340 nan 0.000 0.232 126 R C 2.039 178.274 176.300 -0.108 0.000 1.126 126 R CA 3.784 59.844 56.100 -0.067 0.000 0.963 126 R CB -0.316 29.959 30.300 -0.042 0.000 0.858 126 R HN 0.130 8.392 8.270 -0.012 0.000 0.435 127 K N -0.081 120.255 120.400 -0.107 0.000 2.063 127 K HA -0.356 nan 4.320 nan 0.000 0.208 127 K C 2.379 178.887 176.600 -0.152 0.000 1.048 127 K CA 3.351 59.569 56.287 -0.115 0.000 0.928 127 K CB -0.344 32.107 32.500 -0.081 0.000 0.713 127 K HN -0.088 8.112 8.250 -0.084 0.000 0.442 128 S N -0.024 115.555 115.700 -0.203 0.000 2.387 128 S HA -0.284 nan 4.470 nan 0.000 0.226 128 S C 1.604 176.114 174.600 -0.150 0.000 1.026 128 S CA 4.140 62.228 58.200 -0.187 0.000 0.972 128 S CB -0.193 62.866 63.200 -0.236 0.000 0.814 128 S HN -0.384 7.691 8.310 -0.247 0.088 0.477 129 E N 2.344 122.457 120.200 -0.145 0.000 2.110 129 E HA -0.324 nan 4.350 nan 0.000 0.193 129 E C 1.983 178.390 176.600 -0.322 0.000 0.988 129 E CA 2.824 59.130 56.400 -0.158 0.000 0.804 129 E CB 0.005 29.639 29.700 -0.110 0.000 0.745 129 E HN -0.328 7.857 8.360 -0.140 0.091 0.458 130 A N -1.147 121.513 122.820 -0.267 0.000 1.930 130 A HA -0.250 nan 4.320 nan 0.000 0.217 130 A C 2.242 179.678 177.584 -0.246 0.000 1.175 130 A CA 3.182 55.050 52.037 -0.281 0.000 0.627 130 A CB -0.839 18.046 19.000 -0.191 0.000 0.815 130 A HN 0.191 8.204 8.150 -0.204 0.015 0.443 131 Q N -0.532 119.158 119.800 -0.184 0.000 2.083 131 Q HA -0.234 nan 4.340 nan 0.000 0.198 131 Q C 2.262 178.182 176.000 -0.133 0.000 0.969 131 Q CA 1.994 57.716 55.803 -0.135 0.000 0.838 131 Q CB -0.542 28.136 28.738 -0.101 0.000 0.900 131 Q HN -0.489 7.562 8.270 -0.173 0.115 0.436 132 A N -0.488 122.248 122.820 -0.141 0.000 1.902 132 A HA -0.315 nan 4.320 nan 0.000 0.217 132 A C 2.065 179.574 177.584 -0.125 0.000 1.181 132 A CA 3.123 55.119 52.037 -0.068 0.000 0.623 132 A CB -0.691 18.330 19.000 0.036 0.000 0.818 132 A HN 0.016 8.076 8.150 -0.151 0.000 0.443 133 K N -1.467 118.663 120.400 -0.449 0.000 2.002 133 K HA -0.288 nan 4.320 nan 0.000 0.209 133 K C 2.935 179.396 176.600 -0.232 0.000 1.048 133 K CA 3.578 59.505 56.287 -0.600 0.000 0.930 133 K CB 0.066 32.005 32.500 -0.935 0.000 0.714 133 K HN -0.075 7.867 8.250 -0.503 0.006 0.438 134 K N -1.595 118.686 120.400 -0.198 0.000 2.362 134 K HA -0.162 nan 4.320 nan 0.000 0.200 134 K C 1.597 178.159 176.600 -0.063 0.000 1.046 134 K CA 2.524 58.743 56.287 -0.113 0.000 0.952 134 K CB -0.402 32.035 32.500 -0.106 0.000 0.753 134 K HN -0.176 7.932 8.250 -0.236 0.000 0.466 135 E N -2.486 117.682 120.200 -0.054 0.000 2.481 135 E HA 0.077 nan 4.350 nan 0.000 0.198 135 E C -1.387 175.220 176.600 0.011 0.000 1.027 135 E CA -0.490 55.898 56.400 -0.020 0.000 0.900 135 E CB 0.258 29.946 29.700 -0.020 0.000 0.993 135 E HN -0.718 7.443 8.360 -0.079 0.153 0.482 136 K N -3.573 116.847 120.400 0.034 0.000 3.156 136 K HA -0.408 nan 4.320 nan 0.000 0.266 136 K C -0.434 176.218 176.600 0.087 0.000 0.966 136 K CA 0.404 56.746 56.287 0.092 0.000 0.719 136 K CB -3.222 29.314 32.500 0.060 0.000 1.333 136 K HN 0.018 8.056 8.250 0.003 0.214 0.468 137 L N -1.577 119.711 121.223 0.108 0.000 2.305 137 L HA 0.085 nan 4.340 nan 0.000 0.281 137 L C 1.018 177.825 176.870 -0.105 0.000 1.085 137 L CA 0.073 54.926 54.840 0.022 0.000 0.813 137 L CB 0.385 42.455 42.059 0.018 0.000 1.157 137 L HN -0.057 8.265 8.230 0.153 0.000 0.436 138 N N 2.915 121.463 118.700 -0.254 0.000 1.366 138 N HA -0.582 nan 4.740 nan 0.000 0.141 138 N C 2.257 177.190 175.510 -0.962 0.000 0.460 138 N CA 3.348 55.956 53.050 -0.737 0.000 1.090 138 N CB -1.265 36.700 38.487 -0.869 0.000 1.396 138 N HN 0.569 8.866 8.380 -0.139 0.000 0.443 139 I N 0.632 120.521 120.570 -1.135 0.000 2.381 139 I HA -0.405 nan 4.170 nan 0.000 0.255 139 I C 1.176 176.803 176.117 -0.817 0.000 1.140 139 I CA 3.198 63.920 61.300 -0.963 0.000 1.404 139 I CB 0.032 37.371 38.000 -1.101 0.000 1.075 139 I HN 0.172 7.746 8.210 -1.060 0.000 0.433 140 W N -3.493 117.694 121.300 -0.188 0.000 3.278 140 W HA -0.032 nan 4.660 nan 0.000 0.308 140 W C -1.006 175.471 176.519 -0.069 0.000 1.253 140 W CA -0.907 56.374 57.345 -0.106 0.000 1.759 140 W CB 0.288 29.684 29.460 -0.106 0.000 1.093 140 W HN -0.159 7.588 8.180 -0.478 0.147 0.648 141 S N 0.000 115.734 115.700 0.057 0.000 2.498 141 S HA 0.000 nan 4.470 nan 0.000 0.327 141 S CA 0.000 58.242 58.200 0.070 0.000 1.107 141 S CB 0.000 63.232 63.200 0.053 0.000 0.593 141 S HN 0.000 8.108 8.310 -0.063 0.165 0.517