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 2pzt_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPETKX XXXXVEKYGP DATA SEQUENCE EASAFTKKMQ ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK LNIWS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.031 176.870 0.269 0.000 1.165 7 L CA 0.000 54.974 54.840 0.223 0.000 0.813 7 L CB 0.000 42.178 42.059 0.199 0.000 0.961 8 H N 0.241 119.390 119.070 0.132 0.000 2.768 8 H HA 0.556 5.100 4.556 -0.021 0.000 0.371 8 H C -1.685 173.713 175.328 0.117 0.000 1.151 8 H CA -1.064 55.043 56.048 0.099 0.000 1.165 8 H CB 2.028 31.845 29.762 0.092 0.000 1.722 8 H HN 0.468 nan 8.280 nan 0.000 0.543 9 K N 2.107 122.480 120.400 -0.044 0.000 2.205 9 K HA 0.297 4.605 4.320 -0.021 0.000 0.279 9 K C -0.357 176.186 176.600 -0.094 0.000 1.027 9 K CA -0.378 55.840 56.287 -0.115 0.000 0.932 9 K CB 1.319 33.721 32.500 -0.163 0.000 1.032 9 K HN 0.602 nan 8.250 nan 0.000 0.466 10 E N 3.203 123.368 120.200 -0.058 0.000 2.256 10 E HA 0.297 4.634 4.350 -0.021 0.000 0.267 10 E C -2.467 174.183 176.600 0.083 0.000 0.892 10 E CA -2.292 54.145 56.400 0.061 0.000 0.775 10 E CB 1.802 31.630 29.700 0.213 0.000 1.207 10 E HN 0.353 nan 8.360 nan 0.000 0.420 11 P HA 0.223 nan 4.420 nan 0.000 0.272 11 P C -1.225 176.137 177.300 0.104 0.000 1.223 11 P CA -0.101 63.038 63.100 0.065 0.000 0.784 11 P CB 1.115 32.843 31.700 0.047 0.000 0.923 12 A N 1.397 124.254 122.820 0.062 0.000 2.610 12 A HA 0.705 5.012 4.320 -0.021 0.000 0.291 12 A C -1.053 176.550 177.584 0.032 0.000 1.086 12 A CA -0.453 51.627 52.037 0.073 0.000 0.677 12 A CB 1.067 20.070 19.000 0.005 0.000 1.278 12 A HN 0.419 nan 8.150 nan 0.000 0.414 13 T N 1.906 116.485 114.554 0.042 0.000 2.848 13 T HA 0.475 4.812 4.350 -0.021 0.000 0.285 13 T C -0.338 174.376 174.700 0.023 0.000 0.995 13 T CA -0.442 61.674 62.100 0.026 0.000 0.970 13 T CB 1.186 70.075 68.868 0.034 0.000 0.976 13 T HN 0.658 nan 8.240 nan 0.000 0.441 14 L N 4.981 126.207 121.223 0.004 0.000 2.455 14 L HA 0.310 4.637 4.340 -0.021 0.000 0.272 14 L C 0.264 177.145 176.870 0.019 0.000 1.174 14 L CA 0.296 55.138 54.840 0.003 0.000 0.869 14 L CB 0.192 42.243 42.059 -0.012 0.000 1.130 14 L HN 0.807 nan 8.230 nan 0.000 0.474 15 I N 3.762 124.352 120.570 0.033 0.000 2.899 15 I HA 0.092 4.249 4.170 -0.021 0.000 0.257 15 I C 0.409 176.541 176.117 0.025 0.000 1.115 15 I CA 0.257 61.578 61.300 0.036 0.000 1.451 15 I CB 0.297 38.330 38.000 0.054 0.000 1.251 15 I HN 0.571 nan 8.210 nan 0.000 0.456 16 K N 1.125 121.541 120.400 0.027 0.000 2.570 16 K HA 0.524 4.831 4.320 -0.021 0.000 0.256 16 K C -1.442 175.166 176.600 0.015 0.000 0.939 16 K CA -0.564 55.734 56.287 0.017 0.000 0.833 16 K CB 1.851 34.363 32.500 0.020 0.000 1.318 16 K HN 0.021 nan 8.250 nan 0.000 0.433 17 A N 4.602 127.424 122.820 0.004 0.000 2.440 17 A HA 0.388 4.696 4.320 -0.021 0.000 0.251 17 A C 0.512 178.099 177.584 0.005 0.000 1.089 17 A CA -0.292 51.745 52.037 0.001 0.000 0.779 17 A CB 0.020 19.015 19.000 -0.007 0.000 1.022 17 A HN 0.798 nan 8.150 nan 0.000 0.492 18 I N 0.001 120.575 120.570 0.007 0.000 3.345 18 I HA 0.186 4.343 4.170 -0.021 0.000 0.258 18 I C 0.436 176.553 176.117 -0.000 0.000 1.134 18 I CA 0.590 61.892 61.300 0.003 0.000 1.457 18 I CB 0.212 38.213 38.000 0.003 0.000 1.425 18 I HN 0.882 nan 8.210 nan 0.000 0.461 19 D N -1.125 119.276 120.400 0.001 0.000 3.145 19 D HA 0.120 4.747 4.640 -0.021 0.000 0.345 19 D C 0.883 177.191 176.300 0.013 0.000 1.391 19 D CA 0.173 54.175 54.000 0.004 0.000 0.930 19 D CB 0.053 40.849 40.800 -0.007 0.000 1.451 19 D HN -0.010 nan 8.370 nan 0.000 0.555 20 G N -0.286 108.524 108.800 0.017 0.000 2.459 20 G HA2 -0.203 3.745 3.960 -0.021 0.000 0.217 20 G HA3 -0.203 3.745 3.960 -0.021 0.000 0.217 20 G C 0.866 175.775 174.900 0.015 0.000 1.183 20 G CA 1.786 46.904 45.100 0.029 0.000 0.776 20 G HN 0.732 nan 8.290 nan 0.000 0.552 21 D N -1.129 119.268 120.400 -0.006 0.000 2.349 21 D HA 0.146 4.773 4.640 -0.021 0.000 0.214 21 D C 0.498 176.789 176.300 -0.014 0.000 1.063 21 D CA 0.149 54.140 54.000 -0.015 0.000 0.847 21 D CB 0.084 40.866 40.800 -0.030 0.000 0.933 21 D HN 0.129 nan 8.370 nan 0.000 0.513 22 T N -0.323 114.228 114.554 -0.006 0.000 2.909 22 T HA 0.591 4.928 4.350 -0.021 0.000 0.299 22 T C -1.324 173.389 174.700 0.021 0.000 1.073 22 T CA -0.749 61.355 62.100 0.007 0.000 0.999 22 T CB 2.605 71.466 68.868 -0.012 0.000 1.098 22 T HN -0.060 nan 8.240 nan 0.000 0.477 23 V N 2.046 121.992 119.914 0.053 0.000 3.048 23 V HA 0.684 4.792 4.120 -0.021 0.000 0.303 23 V C -1.575 174.585 176.094 0.112 0.000 1.214 23 V CA -0.925 61.406 62.300 0.052 0.000 0.984 23 V CB 2.242 34.072 31.823 0.012 0.000 1.054 23 V HN 0.836 nan 8.190 nan 0.000 0.430 24 K N 4.974 125.427 120.400 0.089 0.000 2.213 24 K HA 0.718 5.025 4.320 -0.021 0.000 0.270 24 K C -1.688 174.989 176.600 0.129 0.000 1.002 24 K CA -0.508 55.855 56.287 0.126 0.000 0.868 24 K CB 1.267 33.815 32.500 0.081 0.000 1.093 24 K HN 0.513 nan 8.250 nan 0.000 0.454 25 L N 3.517 124.869 121.223 0.215 0.000 2.333 25 L HA 0.514 4.841 4.340 -0.021 0.000 0.263 25 L C -0.694 176.313 176.870 0.228 0.000 1.014 25 L CA -0.881 54.059 54.840 0.168 0.000 0.820 25 L CB 1.534 43.630 42.059 0.062 0.000 1.352 25 L HN 0.743 nan 8.230 nan 0.000 0.421 26 M N 2.556 122.257 119.600 0.169 0.000 2.080 26 M HA 0.352 4.820 4.480 -0.021 0.000 0.350 26 M C -1.731 174.719 176.300 0.250 0.000 1.173 26 M CA -0.097 55.308 55.300 0.174 0.000 1.052 26 M CB 0.397 33.058 32.600 0.101 0.000 1.577 26 M HN 0.367 nan 8.290 nan 0.000 0.455 27 Y N 5.095 125.499 120.300 0.173 0.000 2.338 27 Y HA 0.410 4.948 4.550 -0.021 0.000 0.333 27 Y C -0.190 175.807 175.900 0.161 0.000 0.968 27 Y CA -0.855 57.367 58.100 0.203 0.000 1.123 27 Y CB 1.065 39.769 38.460 0.405 0.000 1.165 27 Y HN 0.812 nan 8.280 nan 0.000 0.452 28 K N 4.744 124.896 120.400 -0.412 0.000 3.035 28 K HA -0.229 4.079 4.320 -0.021 0.000 0.262 28 K C 0.824 177.348 176.600 -0.127 0.000 1.024 28 K CA 1.069 57.142 56.287 -0.356 0.000 0.748 28 K CB -1.742 30.433 32.500 -0.541 0.000 1.247 28 K HN 1.475 nan 8.250 nan 0.000 0.482 29 G N -0.430 108.343 108.800 -0.044 0.000 2.162 29 G HA2 -0.302 3.646 3.960 -0.021 0.000 0.260 29 G HA3 -0.302 3.646 3.960 -0.021 0.000 0.260 29 G C -0.165 174.752 174.900 0.027 0.000 0.976 29 G CA 0.677 45.776 45.100 -0.001 0.000 0.655 29 G HN 0.327 nan 8.290 nan 0.000 0.533 30 Q N 0.001 119.835 119.800 0.057 0.000 2.347 30 Q HA 0.436 4.764 4.340 -0.021 0.000 0.271 30 Q C -2.644 173.435 176.000 0.132 0.000 1.064 30 Q CA -1.818 54.033 55.803 0.081 0.000 0.800 30 Q CB 3.036 31.818 28.738 0.073 0.000 1.304 30 Q HN 0.264 nan 8.270 nan 0.000 0.438 31 P HA 0.193 nan 4.420 nan 0.000 0.268 31 P C -0.699 176.681 177.300 0.133 0.000 1.205 31 P CA -0.004 63.169 63.100 0.122 0.000 0.771 31 P CB 0.928 32.676 31.700 0.080 0.000 0.858 32 M N 1.254 120.954 119.600 0.167 0.000 2.471 32 M HA 0.264 4.732 4.480 -0.021 0.000 0.284 32 M C -1.295 175.061 176.300 0.094 0.000 1.203 32 M CA -0.294 55.061 55.300 0.093 0.000 0.915 32 M CB 2.450 35.109 32.600 0.098 0.000 1.734 32 M HN 0.118 nan 8.290 nan 0.000 0.485 33 T N 3.289 117.820 114.554 -0.038 0.000 2.829 33 T HA 0.641 4.979 4.350 -0.021 0.000 0.282 33 T C -1.237 173.382 174.700 -0.134 0.000 0.990 33 T CA -0.057 62.049 62.100 0.010 0.000 1.028 33 T CB 0.390 69.255 68.868 -0.005 0.000 0.951 33 T HN 0.329 nan 8.240 nan 0.000 0.460 34 F N 1.868 121.795 119.950 -0.038 0.000 2.508 34 F HA 0.637 5.150 4.527 -0.022 0.000 0.325 34 F C 0.372 176.123 175.800 -0.082 0.000 1.090 34 F CA -1.244 56.709 58.000 -0.078 0.000 0.945 34 F CB 1.666 40.586 39.000 -0.135 0.000 1.156 34 F HN 0.267 nan 8.300 nan 0.000 0.463 35 R N 2.900 123.442 120.500 0.069 0.000 2.265 35 R HA 0.556 4.884 4.340 -0.021 0.000 0.328 35 R C -1.598 174.691 176.300 -0.018 0.000 0.969 35 R CA -0.612 55.488 56.100 -0.001 0.000 0.832 35 R CB 0.359 30.628 30.300 -0.051 0.000 1.139 35 R HN 0.547 nan 8.270 nan 0.000 0.457 36 L N 5.434 126.638 121.223 -0.030 0.000 2.534 36 L HA 0.113 4.441 4.340 -0.021 0.000 0.271 36 L C 0.213 177.027 176.870 -0.092 0.000 1.178 36 L CA 0.673 55.473 54.840 -0.066 0.000 0.907 36 L CB 0.037 42.069 42.059 -0.045 0.000 1.164 36 L HN 0.593 nan 8.230 nan 0.000 0.482 37 L N 5.451 126.566 121.223 -0.180 0.000 2.483 37 L HA -0.008 4.319 4.340 -0.021 0.000 0.276 37 L C 1.156 177.996 176.870 -0.049 0.000 1.213 37 L CA -0.216 54.504 54.840 -0.200 0.000 0.843 37 L CB 0.142 41.855 42.059 -0.575 0.000 1.107 37 L HN 0.601 nan 8.230 nan 0.000 0.487 38 L N 1.469 122.702 121.223 0.015 0.000 4.555 38 L HA -0.222 4.105 4.340 -0.021 0.000 0.431 38 L C -0.171 176.730 176.870 0.053 0.000 1.136 38 L CA 0.332 55.218 54.840 0.077 0.000 0.972 38 L CB -1.780 40.376 42.059 0.162 0.000 1.999 38 L HN 0.548 nan 8.230 nan 0.000 0.900 39 V N -4.709 115.217 119.914 0.019 0.000 2.769 39 V HA 0.829 4.937 4.120 -0.021 0.000 0.312 39 V C -0.417 175.669 176.094 -0.014 0.000 1.061 39 V CA -0.725 61.577 62.300 0.004 0.000 0.931 39 V CB 2.624 34.447 31.823 -0.001 0.000 1.010 39 V HN 0.046 nan 8.190 nan 0.000 0.433 40 D N 2.705 123.090 120.400 -0.026 0.000 2.469 40 D HA 0.526 5.153 4.640 -0.021 0.000 0.251 40 D C -0.021 176.244 176.300 -0.059 0.000 1.173 40 D CA 0.064 54.042 54.000 -0.037 0.000 0.882 40 D CB 1.986 42.765 40.800 -0.035 0.000 1.129 40 D HN 1.027 nan 8.370 nan 0.000 0.549 41 T N -0.508 114.015 114.554 -0.052 0.000 2.929 41 T HA 0.695 5.032 4.350 -0.021 0.000 0.284 41 T C -2.529 172.140 174.700 -0.052 0.000 1.014 41 T CA -2.132 59.932 62.100 -0.059 0.000 1.051 41 T CB 1.759 70.604 68.868 -0.038 0.000 1.028 41 T HN -0.103 nan 8.240 nan 0.000 0.485 42 P HA 0.165 nan 4.420 nan 0.000 0.269 42 P C -0.156 177.128 177.300 -0.027 0.000 1.215 42 P CA -0.297 62.782 63.100 -0.034 0.000 0.780 42 P CB 0.370 32.067 31.700 -0.006 0.000 0.898 43 E N 0.725 120.907 120.200 -0.029 0.000 2.354 43 E HA 0.107 4.445 4.350 -0.021 0.000 0.269 43 E C 0.801 177.385 176.600 -0.027 0.000 1.036 43 E CA 0.190 56.572 56.400 -0.030 0.000 0.876 43 E CB 0.395 30.075 29.700 -0.032 0.000 1.009 43 E HN 0.491 nan 8.360 nan 0.000 0.416 44 T N -1.127 113.412 114.554 -0.026 0.000 2.985 44 T HA 0.230 4.567 4.350 -0.021 0.000 0.254 44 T C 0.499 175.184 174.700 -0.025 0.000 1.021 44 T CA 0.059 62.145 62.100 -0.024 0.000 0.957 44 T CB 0.579 69.437 68.868 -0.017 0.000 1.047 44 T HN 0.213 nan 8.240 nan 0.000 0.511 52 E N 1.571 121.748 120.200 -0.039 0.000 2.409 52 E HA 0.261 4.599 4.350 -0.021 0.000 0.257 52 E C 0.131 176.696 176.600 -0.059 0.000 1.150 52 E CA -0.600 55.775 56.400 -0.042 0.000 0.942 52 E CB 0.972 30.653 29.700 -0.031 0.000 0.979 52 E HN 0.409 nan 8.360 nan 0.000 0.447 53 K N 1.136 121.493 120.400 -0.072 0.000 2.451 53 K HA -0.098 4.209 4.320 -0.021 0.000 0.280 53 K C -0.936 175.625 176.600 -0.066 0.000 1.020 53 K CA 0.560 56.753 56.287 -0.157 0.000 1.008 53 K CB -0.141 32.275 32.500 -0.139 0.000 0.917 53 K HN 0.541 nan 8.250 nan 0.000 0.478 54 Y N 0.521 120.777 120.300 -0.072 0.000 4.907 54 Y HA -0.285 4.261 4.550 -0.008 0.000 0.246 54 Y C 1.416 177.273 175.900 -0.072 0.000 0.968 54 Y CA 1.225 59.277 58.100 -0.080 0.000 1.961 54 Y CB -1.964 36.424 38.460 -0.119 0.000 1.487 54 Y HN 0.824 nan 8.280 nan 0.000 0.575 55 G N 0.370 109.185 108.800 0.024 0.000 2.433 55 G HA2 -0.210 3.738 3.960 -0.021 0.000 0.216 55 G HA3 -0.210 3.738 3.960 -0.021 0.000 0.216 55 G C -0.149 174.759 174.900 0.013 0.000 1.186 55 G CA 1.499 46.603 45.100 0.007 0.000 0.779 55 G HN 0.428 nan 8.290 nan 0.000 0.543 56 P HA -0.001 nan 4.420 nan 0.000 0.219 56 P C 1.142 178.466 177.300 0.039 0.000 1.150 56 P CA 1.177 64.283 63.100 0.009 0.000 0.814 56 P CB 0.196 31.888 31.700 -0.012 0.000 0.787 57 E N 0.815 121.050 120.200 0.059 0.000 2.031 57 E HA -0.115 4.222 4.350 -0.021 0.000 0.193 57 E C 2.363 179.029 176.600 0.111 0.000 0.994 57 E CA 1.712 58.172 56.400 0.101 0.000 0.800 57 E CB -1.411 28.391 29.700 0.170 0.000 0.752 57 E HN 0.160 nan 8.360 nan 0.000 0.447 58 A N 0.345 123.210 122.820 0.076 0.000 1.883 58 A HA -0.234 4.074 4.320 -0.021 0.000 0.217 58 A C 2.401 180.057 177.584 0.120 0.000 1.186 58 A CA 2.111 54.185 52.037 0.061 0.000 0.624 58 A CB -0.811 18.195 19.000 0.009 0.000 0.822 58 A HN 0.215 nan 8.150 nan 0.000 0.444 59 S N -0.442 115.304 115.700 0.078 0.000 2.368 59 S HA -0.022 4.435 4.470 -0.021 0.000 0.225 59 S C 2.295 176.940 174.600 0.075 0.000 1.030 59 S CA 1.181 59.419 58.200 0.063 0.000 0.999 59 S CB -0.440 62.779 63.200 0.031 0.000 0.844 59 S HN 0.808 nan 8.310 nan 0.000 0.459 60 A N 0.567 123.439 122.820 0.086 0.000 1.930 60 A HA -0.030 4.278 4.320 -0.021 0.000 0.217 60 A C 1.858 179.500 177.584 0.096 0.000 1.175 60 A CA 1.151 53.232 52.037 0.073 0.000 0.627 60 A CB -0.747 18.296 19.000 0.071 0.000 0.815 60 A HN 0.497 nan 8.150 nan 0.000 0.443 61 F N 1.834 121.782 119.950 -0.004 0.000 2.051 61 F HA -0.210 4.305 4.527 -0.019 0.000 0.296 61 F C 2.849 178.640 175.800 -0.016 0.000 1.122 61 F CA 2.642 60.637 58.000 -0.008 0.000 1.201 61 F CB -0.664 38.331 39.000 -0.008 0.000 0.978 61 F HN 0.337 nan 8.300 nan 0.000 0.472 62 T N -1.589 113.038 114.554 0.121 0.000 2.821 62 T HA -0.229 4.108 4.350 -0.021 0.000 0.267 62 T C 2.100 176.756 174.700 -0.074 0.000 1.046 62 T CA 1.546 63.643 62.100 -0.006 0.000 1.139 62 T CB -0.641 68.269 68.868 0.071 0.000 0.871 62 T HN 0.394 nan 8.240 nan 0.000 0.454 63 K N 1.348 121.726 120.400 -0.036 0.000 2.002 63 K HA -0.142 4.165 4.320 -0.021 0.000 0.209 63 K C 2.573 179.127 176.600 -0.076 0.000 1.048 63 K CA 1.515 57.777 56.287 -0.042 0.000 0.930 63 K CB -0.250 32.240 32.500 -0.016 0.000 0.714 63 K HN 0.408 nan 8.250 nan 0.000 0.438 64 K N 0.546 120.885 120.400 -0.102 0.000 2.057 64 K HA -0.168 4.140 4.320 -0.021 0.000 0.207 64 K C 2.259 178.757 176.600 -0.170 0.000 1.049 64 K CA 1.601 57.815 56.287 -0.122 0.000 0.931 64 K CB -0.117 32.308 32.500 -0.125 0.000 0.714 64 K HN 0.234 nan 8.250 nan 0.000 0.440 65 M N 0.741 120.179 119.600 -0.270 0.000 2.132 65 M HA -0.222 4.245 4.480 -0.021 0.000 0.263 65 M C 1.900 178.106 176.300 -0.157 0.000 1.065 65 M CA 1.666 56.803 55.300 -0.272 0.000 1.122 65 M CB 0.101 32.449 32.600 -0.421 0.000 1.365 65 M HN 0.182 nan 8.290 nan 0.000 0.411 66 Q N -0.325 119.399 119.800 -0.127 0.000 2.096 66 Q HA -0.140 4.187 4.340 -0.021 0.000 0.197 66 Q C 1.838 177.800 176.000 -0.063 0.000 0.964 66 Q CA 1.507 57.260 55.803 -0.084 0.000 0.838 66 Q CB -0.122 28.575 28.738 -0.070 0.000 0.906 66 Q HN 0.617 nan 8.270 nan 0.000 0.444 67 E N 0.878 121.042 120.200 -0.061 0.000 2.150 67 E HA -0.132 4.205 4.350 -0.021 0.000 0.193 67 E C 1.243 177.817 176.600 -0.043 0.000 0.985 67 E CA 0.899 57.273 56.400 -0.044 0.000 0.814 67 E CB -0.026 29.651 29.700 -0.038 0.000 0.752 67 E HN 0.404 nan 8.360 nan 0.000 0.466 68 N N 0.315 118.981 118.700 -0.056 0.000 2.463 68 N HA 0.055 4.783 4.740 -0.021 0.000 0.181 68 N C 0.091 175.575 175.510 -0.044 0.000 1.078 68 N CA -0.217 52.803 53.050 -0.049 0.000 0.902 68 N CB 0.346 38.796 38.487 -0.061 0.000 0.970 68 N HN -0.007 nan 8.380 nan 0.000 0.451 69 A N 1.098 123.890 122.820 -0.047 0.000 2.425 69 A HA 0.077 4.385 4.320 -0.021 0.000 0.249 69 A C 1.161 178.730 177.584 -0.024 0.000 1.084 69 A CA -0.079 51.937 52.037 -0.036 0.000 0.781 69 A CB 0.623 19.600 19.000 -0.038 0.000 1.019 69 A HN 0.147 nan 8.150 nan 0.000 0.490 70 K N 0.741 121.130 120.400 -0.018 0.000 2.098 70 K HA 0.015 4.323 4.320 -0.021 0.000 0.203 70 K C 0.024 176.619 176.600 -0.009 0.000 1.051 70 K CA 1.174 57.453 56.287 -0.012 0.000 0.957 70 K CB -0.030 32.464 32.500 -0.010 0.000 0.738 70 K HN 0.690 nan 8.250 nan 0.000 0.447 71 K N 0.979 121.375 120.400 -0.008 0.000 2.397 71 K HA 0.343 4.650 4.320 -0.021 0.000 0.253 71 K C -1.088 175.510 176.600 -0.003 0.000 0.932 71 K CA -0.738 55.547 56.287 -0.004 0.000 0.795 71 K CB 2.290 34.788 32.500 -0.003 0.000 1.159 71 K HN -0.057 nan 8.250 nan 0.000 0.424 72 I N 2.527 123.093 120.570 -0.007 0.000 2.474 72 I HA 0.355 4.512 4.170 -0.021 0.000 0.294 72 I C -0.257 175.853 176.117 -0.011 0.000 1.005 72 I CA -0.558 60.733 61.300 -0.016 0.000 1.113 72 I CB 1.785 39.760 38.000 -0.042 0.000 1.289 72 I HN 0.675 nan 8.210 nan 0.000 0.436 73 E N 4.016 124.219 120.200 0.005 0.000 2.340 73 E HA 0.567 4.904 4.350 -0.021 0.000 0.273 73 E C -1.152 175.433 176.600 -0.025 0.000 0.891 73 E CA -0.803 55.598 56.400 0.001 0.000 0.757 73 E CB 3.350 33.051 29.700 0.001 0.000 1.231 73 E HN 0.415 nan 8.360 nan 0.000 0.439 74 V N -0.679 119.165 119.914 -0.117 0.000 2.513 74 V HA 0.587 4.695 4.120 -0.021 0.000 0.299 74 V C -0.489 175.505 176.094 -0.168 0.000 1.035 74 V CA -0.601 61.523 62.300 -0.294 0.000 0.889 74 V CB 1.645 33.049 31.823 -0.699 0.000 0.988 74 V HN 0.791 nan 8.190 nan 0.000 0.440 75 E N 3.997 124.149 120.200 -0.079 0.000 2.235 75 E HA 0.469 4.806 4.350 -0.021 0.000 0.252 75 E C -1.413 175.225 176.600 0.063 0.000 0.886 75 E CA -0.681 55.773 56.400 0.090 0.000 0.767 75 E CB 1.096 31.032 29.700 0.394 0.000 1.205 75 E HN 0.710 nan 8.360 nan 0.000 0.421 76 F N 2.253 122.277 119.950 0.123 0.000 2.459 76 F HA 0.125 4.640 4.527 -0.020 0.000 0.346 76 F C 1.329 177.245 175.800 0.193 0.000 1.128 76 F CA 0.116 58.191 58.000 0.124 0.000 1.268 76 F CB 0.586 39.648 39.000 0.103 0.000 1.161 76 F HN 0.472 nan 8.300 nan 0.000 0.583 77 D N 1.038 121.638 120.400 0.334 0.000 2.478 77 D HA 0.097 4.724 4.640 -0.021 0.000 0.274 77 D C 0.764 177.206 176.300 0.236 0.000 1.234 77 D CA -0.286 53.896 54.000 0.304 0.000 1.069 77 D CB 0.905 41.850 40.800 0.243 0.000 1.113 77 D HN 0.604 nan 8.370 nan 0.000 0.571 78 K N -0.595 119.907 120.400 0.170 0.000 2.444 78 K HA 0.241 4.548 4.320 -0.021 0.000 0.193 78 K C 0.894 177.548 176.600 0.091 0.000 1.024 78 K CA -0.335 56.024 56.287 0.120 0.000 1.077 78 K CB 0.325 32.877 32.500 0.087 0.000 0.833 78 K HN 0.201 nan 8.250 nan 0.000 0.517 79 G N 0.926 109.785 108.800 0.100 0.000 2.736 79 G HA2 0.136 4.083 3.960 -0.021 0.000 0.229 79 G HA3 0.136 4.083 3.960 -0.021 0.000 0.229 79 G C -1.008 173.936 174.900 0.074 0.000 1.380 79 G CA -0.826 44.313 45.100 0.064 0.000 1.040 79 G HN 0.216 nan 8.290 nan 0.000 0.568 80 Q N -0.120 119.712 119.800 0.053 0.000 2.315 80 Q HA 0.106 4.434 4.340 -0.021 0.000 0.289 80 Q C 0.908 176.994 176.000 0.143 0.000 1.044 80 Q CA -0.024 55.823 55.803 0.073 0.000 0.920 80 Q CB 0.886 29.657 28.738 0.055 0.000 1.214 80 Q HN 0.333 nan 8.270 nan 0.000 0.392 81 R N 0.578 121.144 120.500 0.109 0.000 2.280 81 R HA 0.054 4.381 4.340 -0.021 0.000 0.195 81 R C 0.656 177.068 176.300 0.185 0.000 0.935 81 R CA 0.426 56.632 56.100 0.177 0.000 1.033 81 R CB 0.037 30.289 30.300 -0.080 0.000 0.964 81 R HN 0.724 nan 8.270 nan 0.000 0.489 82 T N -0.651 113.970 114.554 0.112 0.000 2.912 82 T HA 0.370 4.708 4.350 -0.021 0.000 0.299 82 T C -0.612 174.144 174.700 0.093 0.000 1.052 82 T CA -1.125 61.015 62.100 0.068 0.000 0.996 82 T CB 2.697 71.575 68.868 0.017 0.000 1.070 82 T HN 0.021 nan 8.240 nan 0.000 0.465 83 D N 1.322 121.756 120.400 0.056 0.000 2.478 83 D HA 0.216 4.843 4.640 -0.021 0.000 0.269 83 D C 1.455 177.769 176.300 0.023 0.000 1.232 83 D CA -0.943 53.091 54.000 0.056 0.000 1.059 83 D CB 0.755 41.541 40.800 -0.024 0.000 1.104 83 D HN 0.755 nan 8.370 nan 0.000 0.566 84 K N -0.854 119.519 120.400 -0.045 0.000 2.211 84 K HA -0.206 4.102 4.320 -0.021 0.000 0.204 84 K C 0.923 177.331 176.600 -0.319 0.000 1.047 84 K CA 1.185 57.342 56.287 -0.216 0.000 0.935 84 K CB -0.618 31.662 32.500 -0.366 0.000 0.728 84 K HN 0.441 nan 8.250 nan 0.000 0.452 85 Y N 0.915 121.201 120.300 -0.024 0.000 2.495 85 Y HA 0.240 4.778 4.550 -0.020 0.000 0.293 85 Y C 1.375 177.253 175.900 -0.037 0.000 1.186 85 Y CA 0.175 58.258 58.100 -0.029 0.000 1.266 85 Y CB 0.446 38.884 38.460 -0.037 0.000 1.101 85 Y HN 0.374 nan 8.280 nan 0.000 0.517 86 G N 0.803 109.633 108.800 0.051 0.000 2.168 86 G HA2 -0.324 3.623 3.960 -0.021 0.000 0.263 86 G HA3 -0.324 3.623 3.960 -0.021 0.000 0.263 86 G C 0.312 175.196 174.900 -0.027 0.000 0.977 86 G CA -0.277 44.830 45.100 0.011 0.000 0.659 86 G HN 0.375 nan 8.290 nan 0.000 0.533 87 R N 0.479 120.970 120.500 -0.015 0.000 2.308 87 R HA 0.492 4.819 4.340 -0.021 0.000 0.305 87 R C 1.089 177.290 176.300 -0.165 0.000 1.053 87 R CA 0.064 56.102 56.100 -0.104 0.000 0.957 87 R CB 0.923 31.191 30.300 -0.052 0.000 1.022 87 R HN 0.269 nan 8.270 nan 0.000 0.461 88 G N 3.002 111.548 108.800 -0.423 0.000 2.441 88 G HA2 0.201 4.148 3.960 -0.021 0.000 0.243 88 G HA3 0.201 4.148 3.960 -0.021 0.000 0.243 88 G C -0.202 174.643 174.900 -0.090 0.000 1.281 88 G CA -0.530 44.346 45.100 -0.372 0.000 0.854 88 G HN 0.396 nan 8.290 nan 0.000 0.560 89 L N 2.037 123.313 121.223 0.088 0.000 2.277 89 L HA 0.648 4.976 4.340 -0.021 0.000 0.284 89 L C 0.449 177.285 176.870 -0.056 0.000 1.028 89 L CA -0.363 54.495 54.840 0.031 0.000 0.835 89 L CB 0.975 43.083 42.059 0.081 0.000 1.215 89 L HN 0.703 nan 8.230 nan 0.000 0.425 90 A N 2.604 125.316 122.820 -0.180 0.000 2.588 90 A HA 0.745 5.052 4.320 -0.021 0.000 0.290 90 A C -1.921 175.432 177.584 -0.385 0.000 1.136 90 A CA -0.525 51.291 52.037 -0.368 0.000 0.681 90 A CB 1.060 19.735 19.000 -0.541 0.000 1.282 90 A HN 0.400 nan 8.150 nan 0.000 0.421 91 Y N 0.645 120.887 120.300 -0.096 0.000 2.320 91 Y HA 0.546 5.083 4.550 -0.022 0.000 0.334 91 Y C 0.276 176.026 175.900 -0.249 0.000 1.055 91 Y CA -0.611 57.401 58.100 -0.147 0.000 1.143 91 Y CB 1.017 39.468 38.460 -0.016 0.000 1.193 91 Y HN 0.324 nan 8.280 nan 0.000 0.477 92 I N 4.448 124.884 120.570 -0.223 0.000 2.377 92 I HA 0.270 4.427 4.170 -0.021 0.000 0.293 92 I C -0.746 175.167 176.117 -0.340 0.000 0.987 92 I CA -1.546 59.616 61.300 -0.231 0.000 1.185 92 I CB 0.791 38.662 38.000 -0.216 0.000 1.341 92 I HN 0.553 nan 8.210 nan 0.000 0.455 93 Y N 3.412 123.658 120.300 -0.090 0.000 2.429 93 Y HA 0.685 5.223 4.550 -0.020 0.000 0.342 93 Y C 0.316 176.171 175.900 -0.075 0.000 1.004 93 Y CA -0.960 57.099 58.100 -0.069 0.000 1.075 93 Y CB 2.121 40.544 38.460 -0.061 0.000 1.214 93 Y HN 0.629 nan 8.280 nan 0.000 0.455 94 A N 2.103 124.965 122.820 0.069 0.000 2.340 94 A HA 0.541 4.849 4.320 -0.021 0.000 0.297 94 A C -0.775 176.824 177.584 0.025 0.000 1.195 94 A CA -0.734 51.309 52.037 0.011 0.000 0.769 94 A CB 0.140 19.113 19.000 -0.044 0.000 1.163 94 A HN 0.891 nan 8.150 nan 0.000 0.472 95 D N 1.960 122.373 120.400 0.021 0.000 2.708 95 D HA -0.198 4.429 4.640 -0.021 0.000 0.236 95 D C 1.250 177.567 176.300 0.029 0.000 1.146 95 D CA 2.728 56.736 54.000 0.012 0.000 0.662 95 D CB -1.220 39.578 40.800 -0.003 0.000 1.059 95 D HN 1.950 nan 8.370 nan 0.000 0.428 96 G N -0.803 108.031 108.800 0.056 0.000 2.212 96 G HA2 -0.376 3.571 3.960 -0.021 0.000 0.266 96 G HA3 -0.376 3.571 3.960 -0.021 0.000 0.266 96 G C 0.296 175.297 174.900 0.170 0.000 0.978 96 G CA 0.792 45.929 45.100 0.062 0.000 0.632 96 G HN 0.493 nan 8.290 nan 0.000 0.537 97 K N 0.319 120.809 120.400 0.151 0.000 2.185 97 K HA 0.549 4.856 4.320 -0.021 0.000 0.269 97 K C 0.272 176.903 176.600 0.051 0.000 0.987 97 K CA -0.768 55.586 56.287 0.111 0.000 0.865 97 K CB 1.617 34.137 32.500 0.034 0.000 1.090 97 K HN 0.208 nan 8.250 nan 0.000 0.450 98 M N 4.247 123.794 119.600 -0.089 0.000 2.227 98 M HA -0.018 4.450 4.480 -0.021 0.000 0.349 98 M C 0.760 176.917 176.300 -0.239 0.000 1.443 98 M CA -0.029 54.970 55.300 -0.501 0.000 1.110 98 M CB 0.901 33.115 32.600 -0.643 0.000 1.773 98 M HN 0.501 nan 8.290 nan 0.000 0.463 99 V N 4.906 124.689 119.914 -0.219 0.000 2.407 99 V HA -0.289 3.818 4.120 -0.021 0.000 0.248 99 V C 1.628 177.713 176.094 -0.016 0.000 1.055 99 V CA 2.108 64.367 62.300 -0.069 0.000 1.049 99 V CB -1.061 30.718 31.823 -0.073 0.000 0.662 99 V HN 0.829 nan 8.190 nan 0.000 0.455 100 N N 0.462 119.117 118.700 -0.075 0.000 2.069 100 N HA -0.217 4.511 4.740 -0.021 0.000 0.191 100 N C 1.876 177.382 175.510 -0.006 0.000 1.031 100 N CA 1.790 54.832 53.050 -0.014 0.000 0.852 100 N CB -0.338 38.174 38.487 0.041 0.000 1.018 100 N HN 0.628 nan 8.380 nan 0.000 0.423 101 E N 0.270 120.442 120.200 -0.048 0.000 2.047 101 E HA -0.078 4.259 4.350 -0.021 0.000 0.191 101 E C 1.900 178.503 176.600 0.005 0.000 0.987 101 E CA 0.935 57.316 56.400 -0.032 0.000 0.799 101 E CB -0.107 29.548 29.700 -0.075 0.000 0.752 101 E HN 0.364 nan 8.360 nan 0.000 0.449 102 A N 1.325 124.173 122.820 0.047 0.000 1.917 102 A HA -0.200 4.107 4.320 -0.021 0.000 0.219 102 A C 2.221 179.850 177.584 0.074 0.000 1.182 102 A CA 1.211 53.334 52.037 0.143 0.000 0.633 102 A CB -0.763 18.407 19.000 0.284 0.000 0.819 102 A HN 0.328 nan 8.150 nan 0.000 0.448 103 L N -0.678 120.588 121.223 0.071 0.000 2.012 103 L HA -0.197 4.131 4.340 -0.021 0.000 0.210 103 L C 2.609 179.376 176.870 -0.171 0.000 1.073 103 L CA 1.498 56.254 54.840 -0.140 0.000 0.748 103 L CB -0.473 41.575 42.059 -0.019 0.000 0.891 103 L HN 0.291 nan 8.230 nan 0.000 0.431 104 V N -0.393 119.483 119.914 -0.063 0.000 2.295 104 V HA -0.283 3.824 4.120 -0.021 0.000 0.246 104 V C 2.594 178.679 176.094 -0.016 0.000 1.049 104 V CA 1.883 64.170 62.300 -0.021 0.000 1.024 104 V CB -0.613 31.221 31.823 0.018 0.000 0.648 104 V HN 0.419 nan 8.190 nan 0.000 0.447 105 R N 0.609 121.091 120.500 -0.029 0.000 2.105 105 R HA -0.191 4.136 4.340 -0.021 0.000 0.239 105 R C 2.114 178.382 176.300 -0.052 0.000 1.135 105 R CA 1.646 57.733 56.100 -0.022 0.000 0.967 105 R CB -0.541 29.755 30.300 -0.007 0.000 0.861 105 R HN 0.491 nan 8.270 nan 0.000 0.442 106 Q N -0.628 119.083 119.800 -0.147 0.000 2.444 106 Q HA 0.152 4.480 4.340 -0.021 0.000 0.206 106 Q C 0.454 176.331 176.000 -0.207 0.000 0.948 106 Q CA 0.865 56.534 55.803 -0.223 0.000 0.946 106 Q CB 0.143 28.563 28.738 -0.530 0.000 1.027 106 Q HN 0.526 nan 8.270 nan 0.000 0.513 107 G N 0.133 108.862 108.800 -0.117 0.000 2.198 107 G HA2 -0.256 3.691 3.960 -0.021 0.000 0.260 107 G HA3 -0.256 3.691 3.960 -0.021 0.000 0.260 107 G C 0.276 174.978 174.900 -0.330 0.000 1.025 107 G CA 0.590 45.637 45.100 -0.088 0.000 0.769 107 G HN 0.425 nan 8.290 nan 0.000 0.507 108 L N -0.646 120.382 121.223 -0.326 0.000 2.728 108 L HA 0.644 4.971 4.340 -0.021 0.000 0.238 108 L C 1.057 177.783 176.870 -0.239 0.000 1.143 108 L CA 0.587 55.227 54.840 -0.333 0.000 0.937 108 L CB 0.156 41.972 42.059 -0.405 0.000 1.225 108 L HN 0.661 nan 8.230 nan 0.000 0.507 109 A N -0.156 122.536 122.820 -0.213 0.000 2.599 109 A HA 0.597 4.904 4.320 -0.021 0.000 0.294 109 A C -1.227 176.296 177.584 -0.102 0.000 1.055 109 A CA -0.743 51.206 52.037 -0.146 0.000 0.683 109 A CB 1.389 20.337 19.000 -0.087 0.000 1.278 109 A HN 0.009 nan 8.150 nan 0.000 0.412 110 K N 0.448 120.795 120.400 -0.088 0.000 2.123 110 K HA 0.654 4.961 4.320 -0.021 0.000 0.248 110 K C -0.638 175.971 176.600 0.015 0.000 0.969 110 K CA -0.819 55.468 56.287 0.000 0.000 0.882 110 K CB 2.011 34.484 32.500 -0.046 0.000 1.080 110 K HN 0.395 nan 8.250 nan 0.000 0.441 111 V N 2.064 122.005 119.914 0.045 0.000 2.530 111 V HA 0.210 4.317 4.120 -0.021 0.000 0.282 111 V C 0.289 176.366 176.094 -0.029 0.000 1.048 111 V CA -0.309 62.004 62.300 0.022 0.000 0.997 111 V CB 0.903 32.745 31.823 0.031 0.000 0.987 111 V HN 0.893 nan 8.190 nan 0.000 0.477 112 A N 4.444 127.257 122.820 -0.012 0.000 2.252 112 A HA 0.699 5.006 4.320 -0.021 0.000 0.305 112 A C -0.571 177.017 177.584 0.006 0.000 1.097 112 A CA -0.563 51.459 52.037 -0.026 0.000 0.849 112 A CB 0.287 19.310 19.000 0.039 0.000 1.142 112 A HN 0.699 nan 8.150 nan 0.000 0.499 113 Y N -0.214 120.129 120.300 0.072 0.000 2.578 113 Y HA 0.197 4.735 4.550 -0.020 0.000 0.339 113 Y C 1.000 176.965 175.900 0.109 0.000 1.231 113 Y CA 0.427 58.578 58.100 0.084 0.000 1.461 113 Y CB 0.416 38.926 38.460 0.083 0.000 1.323 113 Y HN 0.343 nan 8.280 nan 0.000 0.590 114 V N 3.611 123.698 119.914 0.288 0.000 2.740 114 V HA -0.138 3.969 4.120 -0.021 0.000 0.303 114 V C -0.611 175.628 176.094 0.241 0.000 1.054 114 V CA 0.068 62.498 62.300 0.216 0.000 1.106 114 V CB 0.122 32.037 31.823 0.153 0.000 0.957 114 V HN 0.592 nan 8.190 nan 0.000 0.486 115 Y N 5.038 125.389 120.300 0.085 0.000 2.338 115 Y HA 0.416 4.954 4.550 -0.020 0.000 0.333 115 Y C 0.484 176.412 175.900 0.046 0.000 0.968 115 Y CA -1.463 56.673 58.100 0.060 0.000 1.123 115 Y CB 0.946 39.440 38.460 0.056 0.000 1.165 115 Y HN 0.647 nan 8.280 nan 0.000 0.452 116 K N 4.573 124.670 120.400 -0.505 0.000 3.078 116 K HA -0.224 4.083 4.320 -0.021 0.000 0.261 116 K C 0.893 177.415 176.600 -0.131 0.000 0.947 116 K CA 1.154 57.205 56.287 -0.394 0.000 0.702 116 K CB -1.946 30.186 32.500 -0.614 0.000 1.318 116 K HN 1.492 nan 8.250 nan 0.000 0.473 117 G N -0.252 108.518 108.800 -0.050 0.000 2.179 117 G HA2 -0.311 3.636 3.960 -0.021 0.000 0.260 117 G HA3 -0.311 3.636 3.960 -0.021 0.000 0.260 117 G C -0.104 174.830 174.900 0.056 0.000 0.977 117 G CA 0.186 45.290 45.100 0.007 0.000 0.641 117 G HN 0.390 nan 8.290 nan 0.000 0.533 118 N N 1.311 120.062 118.700 0.085 0.000 2.868 118 N HA 0.313 5.040 4.740 -0.021 0.000 0.252 118 N C 0.647 176.251 175.510 0.157 0.000 1.130 118 N CA 0.458 53.585 53.050 0.128 0.000 1.026 118 N CB 0.640 39.206 38.487 0.131 0.000 1.335 118 N HN 0.714 nan 8.380 nan 0.000 0.516 119 N N -1.331 117.459 118.700 0.149 0.000 2.232 119 N HA 0.032 4.760 4.740 -0.021 0.000 0.240 119 N C 0.726 176.302 175.510 0.111 0.000 1.307 119 N CA -0.320 52.820 53.050 0.149 0.000 0.859 119 N CB -0.027 38.523 38.487 0.104 0.000 1.260 119 N HN -0.107 nan 8.380 nan 0.000 0.501 120 T N -0.059 114.543 114.554 0.080 0.000 2.665 120 T HA -0.165 4.172 4.350 -0.021 0.000 0.268 120 T C 0.565 175.119 174.700 -0.242 0.000 1.035 120 T CA 1.511 63.529 62.100 -0.136 0.000 1.151 120 T CB -0.350 68.335 68.868 -0.306 0.000 0.862 120 T HN 0.440 nan 8.240 nan 0.000 0.438 121 H N 0.504 119.586 119.070 0.020 0.000 2.537 121 H HA 0.287 4.831 4.556 -0.021 0.000 0.295 121 H C 1.873 177.226 175.328 0.042 0.000 1.054 121 H CA -0.052 55.949 56.048 -0.079 0.000 1.156 121 H CB -0.060 29.464 29.762 -0.397 0.000 1.468 121 H HN 0.582 nan 8.280 nan 0.000 0.551 122 E N 0.843 121.141 120.200 0.162 0.000 2.077 122 E HA -0.180 4.157 4.350 -0.021 0.000 0.193 122 E C 1.402 178.055 176.600 0.089 0.000 0.989 122 E CA 0.924 57.403 56.400 0.132 0.000 0.800 122 E CB 0.458 30.225 29.700 0.111 0.000 0.746 122 E HN 0.232 nan 8.360 nan 0.000 0.452 123 Q N 0.354 120.197 119.800 0.071 0.000 2.079 123 Q HA -0.133 4.194 4.340 -0.021 0.000 0.200 123 Q C 2.358 178.383 176.000 0.042 0.000 0.974 123 Q CA 0.762 56.593 55.803 0.047 0.000 0.840 123 Q CB -0.491 28.269 28.738 0.037 0.000 0.898 123 Q HN 0.322 nan 8.270 nan 0.000 0.430 124 L N 0.605 121.862 121.223 0.056 0.000 2.013 124 L HA -0.179 4.148 4.340 -0.021 0.000 0.212 124 L C 2.097 178.981 176.870 0.022 0.000 1.073 124 L CA 1.617 56.478 54.840 0.035 0.000 0.753 124 L CB -0.571 41.508 42.059 0.034 0.000 0.890 124 L HN 0.155 nan 8.230 nan 0.000 0.432 125 L N -1.383 119.866 121.223 0.044 0.000 2.141 125 L HA -0.151 4.176 4.340 -0.021 0.000 0.209 125 L C 2.703 179.591 176.870 0.030 0.000 1.094 125 L CA 0.760 55.623 54.840 0.039 0.000 0.763 125 L CB -0.560 41.542 42.059 0.073 0.000 0.908 125 L HN 0.222 nan 8.230 nan 0.000 0.437 126 R N 0.873 121.390 120.500 0.029 0.000 2.081 126 R HA -0.140 4.187 4.340 -0.021 0.000 0.235 126 R C 2.251 178.543 176.300 -0.013 0.000 1.131 126 R CA 1.526 57.631 56.100 0.010 0.000 0.960 126 R CB -0.170 30.137 30.300 0.011 0.000 0.856 126 R HN 0.242 nan 8.270 nan 0.000 0.436 127 K N -0.779 119.616 120.400 -0.009 0.000 2.026 127 K HA -0.050 4.258 4.320 -0.021 0.000 0.208 127 K C 2.062 178.643 176.600 -0.031 0.000 1.048 127 K CA 1.460 57.734 56.287 -0.023 0.000 0.929 127 K CB -0.253 32.239 32.500 -0.013 0.000 0.713 127 K HN 0.200 nan 8.250 nan 0.000 0.439 128 A N 1.557 124.367 122.820 -0.017 0.000 1.908 128 A HA -0.271 4.036 4.320 -0.021 0.000 0.218 128 A C 2.100 179.673 177.584 -0.019 0.000 1.181 128 A CA 1.897 53.925 52.037 -0.016 0.000 0.627 128 A CB -0.533 18.464 19.000 -0.005 0.000 0.818 128 A HN 0.447 nan 8.150 nan 0.000 0.445 129 E N -0.239 119.957 120.200 -0.007 0.000 2.110 129 E HA -0.110 4.227 4.350 -0.021 0.000 0.193 129 E C 2.112 178.622 176.600 -0.150 0.000 0.988 129 E CA 0.968 57.370 56.400 0.004 0.000 0.804 129 E CB -0.249 29.483 29.700 0.053 0.000 0.745 129 E HN 0.547 nan 8.360 nan 0.000 0.458 130 A N 0.725 123.454 122.820 -0.152 0.000 1.902 130 A HA -0.234 4.073 4.320 -0.021 0.000 0.217 130 A C 2.125 179.580 177.584 -0.215 0.000 1.181 130 A CA 1.672 53.579 52.037 -0.217 0.000 0.623 130 A CB -0.571 18.345 19.000 -0.140 0.000 0.818 130 A HN 0.273 nan 8.150 nan 0.000 0.443 131 Q N -0.065 119.653 119.800 -0.136 0.000 2.050 131 Q HA -0.038 4.289 4.340 -0.021 0.000 0.202 131 Q C 2.079 178.008 176.000 -0.118 0.000 0.980 131 Q CA 2.216 57.955 55.803 -0.106 0.000 0.840 131 Q CB -0.657 28.044 28.738 -0.062 0.000 0.898 131 Q HN 0.553 nan 8.270 nan 0.000 0.424 132 A N 0.394 123.151 122.820 -0.106 0.000 1.933 132 A HA -0.204 4.104 4.320 -0.021 0.000 0.218 132 A C 2.072 179.550 177.584 -0.175 0.000 1.175 132 A CA 1.737 53.747 52.037 -0.046 0.000 0.628 132 A CB -0.573 18.495 19.000 0.113 0.000 0.814 132 A HN 0.392 nan 8.150 nan 0.000 0.444 133 K N -0.095 119.956 120.400 -0.581 0.000 2.002 133 K HA -0.181 4.127 4.320 -0.021 0.000 0.209 133 K C 2.210 178.587 176.600 -0.371 0.000 1.048 133 K CA 1.748 57.489 56.287 -0.910 0.000 0.930 133 K CB -0.217 31.539 32.500 -1.241 0.000 0.714 133 K HN 0.429 nan 8.250 nan 0.000 0.438 134 K N 0.929 121.162 120.400 -0.278 0.000 2.113 134 K HA -0.187 4.121 4.320 -0.021 0.000 0.208 134 K C 1.236 177.777 176.600 -0.099 0.000 1.047 134 K CA 1.873 58.065 56.287 -0.160 0.000 0.928 134 K CB 0.052 32.474 32.500 -0.129 0.000 0.716 134 K HN 0.248 nan 8.250 nan 0.000 0.446 135 E N 0.353 120.502 120.200 -0.084 0.000 2.502 135 E HA -0.012 4.326 4.350 -0.021 0.000 0.194 135 E C -0.452 176.145 176.600 -0.006 0.000 1.062 135 E CA 0.019 56.397 56.400 -0.036 0.000 0.867 135 E CB 0.239 29.924 29.700 -0.025 0.000 0.888 135 E HN 0.188 nan 8.360 nan 0.000 0.510 136 K N 0.776 121.176 120.400 0.001 0.000 3.071 136 K HA -0.200 4.107 4.320 -0.021 0.000 0.262 136 K C -0.423 176.230 176.600 0.088 0.000 0.977 136 K CA 0.190 56.521 56.287 0.073 0.000 0.721 136 K CB -1.413 31.115 32.500 0.047 0.000 1.293 136 K HN 0.291 nan 8.250 nan 0.000 0.475 137 L N 1.328 122.611 121.223 0.099 0.000 2.367 137 L HA 0.045 4.373 4.340 -0.021 0.000 0.275 137 L C 1.336 178.166 176.870 -0.066 0.000 1.129 137 L CA 0.114 54.973 54.840 0.032 0.000 0.839 137 L CB 0.481 42.553 42.059 0.022 0.000 1.133 137 L HN 0.389 nan 8.230 nan 0.000 0.453 138 N N 2.808 121.395 118.700 -0.189 0.000 1.366 138 N HA -0.402 4.325 4.740 -0.021 0.000 0.141 138 N C 1.233 176.181 175.510 -0.937 0.000 0.460 138 N CA 2.576 55.262 53.050 -0.608 0.000 1.090 138 N CB -0.735 37.292 38.487 -0.766 0.000 1.396 138 N HN 0.622 nan 8.380 nan 0.000 0.443 139 I N -0.139 119.710 120.570 -1.201 0.000 2.381 139 I HA -0.230 3.927 4.170 -0.021 0.000 0.255 139 I C 1.672 177.442 176.117 -0.578 0.000 1.140 139 I CA 1.562 62.311 61.300 -0.918 0.000 1.404 139 I CB -0.382 37.056 38.000 -0.936 0.000 1.075 139 I HN 0.400 nan 8.210 nan 0.000 0.433 140 W N 0.612 121.779 121.300 -0.223 0.000 3.345 140 W HA 0.138 4.786 4.660 -0.019 0.000 0.282 140 W C 1.456 177.930 176.519 -0.075 0.000 1.302 140 W CA -0.573 56.702 57.345 -0.118 0.000 1.724 140 W CB -0.210 29.184 29.460 -0.111 0.000 1.104 140 W HN -0.126 nan 8.180 nan 0.000 0.694 141 S N 0.000 115.751 115.700 0.084 0.000 2.498 141 S HA 0.000 4.457 4.470 -0.021 0.000 0.327 141 S CA 0.000 58.257 58.200 0.094 0.000 1.107 141 S CB 0.000 63.266 63.200 0.111 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517