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 1ey8_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV 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 0.000 176.994 176.870 0.207 0.000 1.165 7 L CA 0.000 54.942 54.840 0.170 0.000 0.813 7 L CB 0.000 42.168 42.059 0.182 0.000 0.961 8 H N 1.985 121.130 119.070 0.126 0.000 2.529 8 H HA 0.442 4.972 4.556 -0.043 0.000 0.348 8 H C -1.388 174.005 175.328 0.108 0.000 1.079 8 H CA -0.780 55.328 56.048 0.099 0.000 1.198 8 H CB 2.251 32.077 29.762 0.106 0.000 1.521 8 H HN 0.525 nan 8.280 nan 0.000 0.514 9 K N 4.045 124.240 120.400 -0.342 0.000 2.234 9 K HA 0.186 4.481 4.320 -0.043 0.000 0.282 9 K C -0.505 175.761 176.600 -0.557 0.000 1.039 9 K CA -0.271 55.801 56.287 -0.358 0.000 0.928 9 K CB 1.266 33.590 32.500 -0.293 0.000 1.039 9 K HN 0.613 nan 8.250 nan 0.000 0.470 10 E N 3.496 123.533 120.200 -0.271 0.000 2.256 10 E HA 0.307 4.631 4.350 -0.043 0.000 0.267 10 E C -2.494 174.118 176.600 0.019 0.000 0.892 10 E CA -2.309 54.028 56.400 -0.104 0.000 0.775 10 E CB 1.756 31.552 29.700 0.159 0.000 1.207 10 E HN 0.333 nan 8.360 nan 0.000 0.420 11 P HA 0.241 nan 4.420 nan 0.000 0.275 11 P C -1.263 176.094 177.300 0.095 0.000 1.228 11 P CA -0.138 62.988 63.100 0.043 0.000 0.786 11 P CB 1.205 32.924 31.700 0.031 0.000 0.927 12 A N 1.824 124.680 122.820 0.061 0.000 2.593 12 A HA 0.762 5.056 4.320 -0.043 0.000 0.290 12 A C -0.969 176.639 177.584 0.040 0.000 1.126 12 A CA -0.455 51.631 52.037 0.083 0.000 0.695 12 A CB 1.135 20.166 19.000 0.052 0.000 1.290 12 A HN 0.418 nan 8.150 nan 0.000 0.414 13 T N 1.148 115.733 114.554 0.053 0.000 2.824 13 T HA 0.491 4.815 4.350 -0.043 0.000 0.282 13 T C -0.453 174.267 174.700 0.034 0.000 0.993 13 T CA -0.367 61.753 62.100 0.034 0.000 0.967 13 T CB 1.178 70.069 68.868 0.038 0.000 0.960 13 T HN 0.716 nan 8.240 nan 0.000 0.441 14 L N 3.727 124.960 121.223 0.016 0.000 2.490 14 L HA 0.272 4.586 4.340 -0.043 0.000 0.274 14 L C 0.520 177.407 176.870 0.030 0.000 1.201 14 L CA 0.702 55.551 54.840 0.017 0.000 0.869 14 L CB -0.064 41.996 42.059 0.002 0.000 1.123 14 L HN 0.752 nan 8.230 nan 0.000 0.484 15 I N 2.691 123.285 120.570 0.041 0.000 3.136 15 I HA 0.192 4.337 4.170 -0.043 0.000 0.262 15 I C 0.261 176.396 176.117 0.030 0.000 1.132 15 I CA 0.013 61.337 61.300 0.040 0.000 1.450 15 I CB 0.120 38.153 38.000 0.055 0.000 1.315 15 I HN 0.611 nan 8.210 nan 0.000 0.460 16 K N 1.068 121.487 120.400 0.032 0.000 2.583 16 K HA 0.565 4.859 4.320 -0.043 0.000 0.260 16 K C -1.813 174.801 176.600 0.022 0.000 0.931 16 K CA -0.604 55.697 56.287 0.022 0.000 0.849 16 K CB 1.757 34.270 32.500 0.022 0.000 1.347 16 K HN -0.006 nan 8.250 nan 0.000 0.425 17 A N 4.613 127.441 122.820 0.013 0.000 2.301 17 A HA 0.471 4.765 4.320 -0.043 0.000 0.298 17 A C 0.517 178.108 177.584 0.012 0.000 1.185 17 A CA -0.639 51.406 52.037 0.012 0.000 0.830 17 A CB 0.015 19.018 19.000 0.006 0.000 1.112 17 A HN 0.774 nan 8.150 nan 0.000 0.508 18 I N 0.319 120.896 120.570 0.012 0.000 2.927 18 I HA 0.148 4.292 4.170 -0.043 0.000 0.268 18 I C 0.357 176.474 176.117 0.001 0.000 1.153 18 I CA 0.606 61.909 61.300 0.004 0.000 1.459 18 I CB 0.321 38.321 38.000 -0.000 0.000 1.149 18 I HN 0.592 nan 8.210 nan 0.000 0.443 19 D N -1.393 119.009 120.400 0.004 0.000 2.677 19 D HA 0.281 4.895 4.640 -0.043 0.000 0.298 19 D C 0.582 176.890 176.300 0.014 0.000 1.250 19 D CA 0.013 54.015 54.000 0.003 0.000 0.888 19 D CB 1.350 42.142 40.800 -0.013 0.000 1.397 19 D HN -0.047 nan 8.370 nan 0.000 0.461 20 G N -0.289 108.521 108.800 0.017 0.000 2.432 20 G HA2 -0.166 3.768 3.960 -0.043 0.000 0.219 20 G HA3 -0.166 3.768 3.960 -0.043 0.000 0.219 20 G C 0.772 175.681 174.900 0.015 0.000 1.135 20 G CA 1.422 46.540 45.100 0.029 0.000 0.767 20 G HN 0.562 nan 8.290 nan 0.000 0.550 21 D N -1.312 119.086 120.400 -0.004 0.000 2.398 21 D HA 0.114 4.728 4.640 -0.043 0.000 0.210 21 D C 0.356 176.648 176.300 -0.014 0.000 1.094 21 D CA 0.111 54.101 54.000 -0.016 0.000 0.839 21 D CB 0.082 40.862 40.800 -0.033 0.000 0.963 21 D HN 0.042 nan 8.370 nan 0.000 0.506 22 T N 0.497 115.048 114.554 -0.005 0.000 2.921 22 T HA 0.565 4.889 4.350 -0.043 0.000 0.297 22 T C -0.614 174.101 174.700 0.024 0.000 1.013 22 T CA -0.732 61.372 62.100 0.006 0.000 0.990 22 T CB 2.263 71.121 68.868 -0.016 0.000 1.023 22 T HN 0.119 nan 8.240 nan 0.000 0.447 23 V N 0.515 120.462 119.914 0.056 0.000 2.789 23 V HA 0.741 4.836 4.120 -0.043 0.000 0.311 23 V C -0.696 175.470 176.094 0.120 0.000 1.073 23 V CA -1.212 61.125 62.300 0.061 0.000 0.921 23 V CB 2.067 33.907 31.823 0.029 0.000 1.009 23 V HN 0.792 nan 8.190 nan 0.000 0.426 24 K N 3.477 123.935 120.400 0.096 0.000 2.211 24 K HA 0.774 5.068 4.320 -0.043 0.000 0.275 24 K C -1.313 175.370 176.600 0.138 0.000 1.024 24 K CA -0.587 55.776 56.287 0.128 0.000 0.887 24 K CB 1.124 33.670 32.500 0.078 0.000 1.084 24 K HN 0.831 nan 8.250 nan 0.000 0.463 25 L N 3.417 124.778 121.223 0.230 0.000 2.333 25 L HA 0.520 4.835 4.340 -0.043 0.000 0.263 25 L C -0.544 176.467 176.870 0.235 0.000 1.014 25 L CA -1.403 53.551 54.840 0.190 0.000 0.820 25 L CB 1.872 44.000 42.059 0.114 0.000 1.352 25 L HN 0.599 nan 8.230 nan 0.000 0.421 26 M N 2.340 122.047 119.600 0.178 0.000 2.077 26 M HA 0.294 4.748 4.480 -0.043 0.000 0.348 26 M C -1.488 174.965 176.300 0.256 0.000 1.252 26 M CA -0.045 55.364 55.300 0.182 0.000 1.096 26 M CB 0.261 32.925 32.600 0.106 0.000 1.568 26 M HN 0.360 nan 8.290 nan 0.000 0.456 27 Y N 4.743 125.147 120.300 0.174 0.000 2.326 27 Y HA 0.389 4.913 4.550 -0.042 0.000 0.331 27 Y C -0.093 175.903 175.900 0.160 0.000 0.962 27 Y CA -0.947 57.273 58.100 0.200 0.000 1.167 27 Y CB 0.930 39.625 38.460 0.392 0.000 1.148 27 Y HN 0.815 nan 8.280 nan 0.000 0.463 28 K N 5.009 125.169 120.400 -0.400 0.000 3.156 28 K HA -0.227 4.067 4.320 -0.043 0.000 0.266 28 K C 0.920 177.449 176.600 -0.118 0.000 0.966 28 K CA 1.141 57.229 56.287 -0.331 0.000 0.719 28 K CB -1.430 30.749 32.500 -0.535 0.000 1.333 28 K HN 1.372 nan 8.250 nan 0.000 0.468 29 G N -0.518 108.259 108.800 -0.038 0.000 2.179 29 G HA2 -0.357 3.577 3.960 -0.043 0.000 0.260 29 G HA3 -0.357 3.577 3.960 -0.043 0.000 0.260 29 G C -0.288 174.632 174.900 0.033 0.000 0.977 29 G CA 0.751 45.852 45.100 0.002 0.000 0.641 29 G HN 0.566 nan 8.290 nan 0.000 0.533 30 Q N 0.276 120.115 119.800 0.065 0.000 2.372 30 Q HA 0.644 4.958 4.340 -0.043 0.000 0.273 30 Q C -3.250 172.831 176.000 0.135 0.000 1.078 30 Q CA -2.491 53.364 55.803 0.086 0.000 0.806 30 Q CB 2.809 31.593 28.738 0.077 0.000 1.332 30 Q HN 0.194 nan 8.270 nan 0.000 0.435 31 P HA 0.232 nan 4.420 nan 0.000 0.268 31 P C -0.762 176.610 177.300 0.120 0.000 1.204 31 P CA 0.069 63.240 63.100 0.118 0.000 0.768 31 P CB 0.649 32.395 31.700 0.078 0.000 0.842 32 M N 1.287 120.976 119.600 0.149 0.000 2.413 32 M HA 0.231 4.685 4.480 -0.043 0.000 0.287 32 M C -0.992 175.332 176.300 0.041 0.000 1.186 32 M CA -0.326 55.008 55.300 0.058 0.000 0.927 32 M CB 2.528 35.151 32.600 0.039 0.000 1.715 32 M HN 0.104 nan 8.290 nan 0.000 0.478 33 T N 3.387 117.892 114.554 -0.083 0.000 2.771 33 T HA 0.556 4.880 4.350 -0.043 0.000 0.291 33 T C -1.111 173.472 174.700 -0.195 0.000 0.954 33 T CA 0.080 62.154 62.100 -0.044 0.000 1.045 33 T CB 0.128 68.974 68.868 -0.037 0.000 0.917 33 T HN 0.285 nan 8.240 nan 0.000 0.484 34 F N 2.174 122.101 119.950 -0.038 0.000 2.482 34 F HA 0.582 5.082 4.527 -0.044 0.000 0.331 34 F C 0.419 176.170 175.800 -0.081 0.000 1.115 34 F CA -1.220 56.734 58.000 -0.077 0.000 0.955 34 F CB 1.630 40.554 39.000 -0.126 0.000 1.136 34 F HN 0.281 nan 8.300 nan 0.000 0.452 35 R N 3.719 124.251 120.500 0.054 0.000 2.229 35 R HA 0.431 4.745 4.340 -0.043 0.000 0.328 35 R C -1.450 174.837 176.300 -0.022 0.000 1.009 35 R CA -0.422 55.673 56.100 -0.009 0.000 0.864 35 R CB 0.349 30.615 30.300 -0.057 0.000 1.085 35 R HN 0.549 nan 8.270 nan 0.000 0.453 36 L N 6.027 127.229 121.223 -0.035 0.000 2.410 36 L HA 0.182 4.496 4.340 -0.043 0.000 0.273 36 L C 0.363 177.177 176.870 -0.094 0.000 1.144 36 L CA 0.045 54.845 54.840 -0.066 0.000 0.863 36 L CB 0.201 42.234 42.059 -0.043 0.000 1.140 36 L HN 0.712 nan 8.230 nan 0.000 0.463 37 L N 4.959 126.076 121.223 -0.177 0.000 2.485 37 L HA -0.006 4.308 4.340 -0.043 0.000 0.275 37 L C 1.219 178.067 176.870 -0.037 0.000 1.207 37 L CA -0.018 54.710 54.840 -0.187 0.000 0.855 37 L CB 0.289 42.043 42.059 -0.508 0.000 1.114 37 L HN 0.592 nan 8.230 nan 0.000 0.485 38 L N 1.817 123.049 121.223 0.015 0.000 4.696 38 L HA -0.197 4.117 4.340 -0.043 0.000 0.425 38 L C -0.332 176.561 176.870 0.038 0.000 1.115 38 L CA 0.307 55.189 54.840 0.071 0.000 0.996 38 L CB -1.578 40.581 42.059 0.166 0.000 2.077 38 L HN 0.533 nan 8.230 nan 0.000 0.792 39 V N -4.457 115.459 119.914 0.003 0.000 2.735 39 V HA 0.782 4.876 4.120 -0.043 0.000 0.310 39 V C -0.387 175.684 176.094 -0.038 0.000 1.061 39 V CA -0.751 61.541 62.300 -0.013 0.000 0.913 39 V CB 2.524 34.341 31.823 -0.010 0.000 1.005 39 V HN 0.059 nan 8.190 nan 0.000 0.428 40 D N 3.223 123.593 120.400 -0.051 0.000 2.425 40 D HA 0.514 5.128 4.640 -0.043 0.000 0.240 40 D C 0.173 176.434 176.300 -0.064 0.000 1.080 40 D CA 0.053 54.017 54.000 -0.059 0.000 0.836 40 D CB 2.115 42.872 40.800 -0.072 0.000 1.125 40 D HN 0.977 nan 8.370 nan 0.000 0.525 41 T N -0.699 113.823 114.554 -0.053 0.000 2.934 41 T HA 0.626 4.950 4.350 -0.043 0.000 0.283 41 T C -2.577 172.102 174.700 -0.034 0.000 1.005 41 T CA -2.096 59.972 62.100 -0.054 0.000 1.041 41 T CB 1.525 70.371 68.868 -0.036 0.000 1.042 41 T HN -0.057 nan 8.240 nan 0.000 0.505 42 P HA 0.227 nan 4.420 nan 0.000 0.271 42 P C -0.207 177.106 177.300 0.022 0.000 1.216 42 P CA -0.306 62.795 63.100 0.002 0.000 0.771 42 P CB 0.411 32.118 31.700 0.012 0.000 0.864 43 E N 0.894 121.127 120.200 0.056 0.000 2.250 43 E HA 0.230 4.554 4.350 -0.043 0.000 0.269 43 E C 0.566 177.193 176.600 0.046 0.000 1.018 43 E CA -0.402 56.031 56.400 0.055 0.000 0.873 43 E CB 0.803 30.555 29.700 0.088 0.000 1.134 43 E HN 0.446 nan 8.360 nan 0.000 0.403 44 T N -2.014 112.557 114.554 0.028 0.000 2.990 44 T HA 0.109 4.433 4.350 -0.043 0.000 0.249 44 T C 0.868 175.581 174.700 0.023 0.000 1.039 44 T CA 0.009 62.121 62.100 0.019 0.000 1.036 44 T CB 0.132 69.005 68.868 0.009 0.000 0.994 44 T HN 0.179 nan 8.240 nan 0.000 0.489 45 K N 1.831 122.243 120.400 0.020 0.000 2.961 45 K HA 0.246 4.540 4.320 -0.043 0.000 0.187 45 K C -0.957 175.644 176.600 0.003 0.000 1.110 45 K CA -0.600 55.689 56.287 0.004 0.000 0.968 45 K CB -0.048 32.435 32.500 -0.028 0.000 1.287 45 K HN 0.321 nan 8.250 nan 0.000 0.578 46 H N 0.851 119.897 119.070 -0.040 0.000 2.458 46 H HA 0.234 4.786 4.556 -0.008 0.000 0.330 46 H C -1.783 173.525 175.328 -0.034 0.000 1.111 46 H CA -2.189 53.835 56.048 -0.039 0.000 1.245 46 H CB 1.675 31.418 29.762 -0.033 0.000 1.456 46 H HN 0.179 nan 8.280 nan 0.000 0.488 47 P HA -0.184 nan 4.420 nan 0.000 0.209 47 P C 0.084 177.491 177.300 0.179 0.000 1.167 47 P CA 1.560 64.744 63.100 0.140 0.000 0.941 47 P CB 0.409 32.165 31.700 0.094 0.000 0.787 48 K N -1.656 118.898 120.400 0.256 0.000 2.258 48 K HA 0.325 4.619 4.320 -0.043 0.000 0.236 48 K C 0.668 177.178 176.600 -0.152 0.000 1.008 48 K CA -0.705 55.610 56.287 0.046 0.000 0.869 48 K CB 1.164 33.673 32.500 0.016 0.000 1.171 48 K HN -0.078 nan 8.250 nan 0.000 0.447 49 K N -0.831 119.476 120.400 -0.155 0.000 3.459 49 K HA -0.243 4.051 4.320 -0.043 0.000 0.291 49 K C 0.944 177.471 176.600 -0.122 0.000 0.863 49 K CA 1.217 57.385 56.287 -0.199 0.000 1.269 49 K CB -1.941 30.328 32.500 -0.385 0.000 1.300 49 K HN 0.948 nan 8.250 nan 0.000 0.507 50 G N 0.020 108.780 108.800 -0.067 0.000 2.793 50 G HA2 -0.416 3.518 3.960 -0.043 0.000 0.334 50 G HA3 -0.416 3.518 3.960 -0.043 0.000 0.334 50 G C 0.096 174.988 174.900 -0.013 0.000 1.186 50 G CA 0.573 45.666 45.100 -0.012 0.000 0.960 50 G HN 0.500 nan 8.290 nan 0.000 0.562 51 V N 3.234 123.130 119.914 -0.030 0.000 2.339 51 V HA 0.374 4.468 4.120 -0.043 0.000 0.261 51 V C 0.565 176.628 176.094 -0.051 0.000 1.058 51 V CA 0.025 62.306 62.300 -0.030 0.000 0.897 51 V CB 0.622 32.426 31.823 -0.032 0.000 1.052 51 V HN 0.560 nan 8.190 nan 0.000 0.480 52 E N 3.713 123.886 120.200 -0.045 0.000 2.374 52 E HA 0.257 4.581 4.350 -0.043 0.000 0.260 52 E C -0.008 176.558 176.600 -0.056 0.000 1.101 52 E CA -0.665 55.701 56.400 -0.057 0.000 0.907 52 E CB 1.250 30.922 29.700 -0.046 0.000 1.014 52 E HN 0.455 nan 8.360 nan 0.000 0.427 53 K N 1.229 121.586 120.400 -0.072 0.000 2.401 53 K HA -0.067 4.227 4.320 -0.043 0.000 0.278 53 K C -0.679 175.905 176.600 -0.025 0.000 1.018 53 K CA 0.111 56.319 56.287 -0.132 0.000 0.981 53 K CB 0.158 32.562 32.500 -0.159 0.000 0.933 53 K HN 0.576 nan 8.250 nan 0.000 0.477 54 Y N 0.286 120.545 120.300 -0.069 0.000 4.916 54 Y HA -0.299 4.222 4.550 -0.050 0.000 0.247 54 Y C 1.410 177.274 175.900 -0.060 0.000 0.962 54 Y CA 1.234 59.290 58.100 -0.072 0.000 1.933 54 Y CB -1.965 36.429 38.460 -0.109 0.000 1.451 54 Y HN 0.954 nan 8.280 nan 0.000 0.539 55 G N -0.215 108.616 108.800 0.051 0.000 2.440 55 G HA2 -0.203 3.731 3.960 -0.043 0.000 0.218 55 G HA3 -0.203 3.731 3.960 -0.043 0.000 0.218 55 G C -0.562 174.356 174.900 0.030 0.000 1.154 55 G CA 1.517 46.635 45.100 0.031 0.000 0.767 55 G HN 0.415 nan 8.290 nan 0.000 0.552 56 P HA 0.049 nan 4.420 nan 0.000 0.221 56 P C 1.399 178.727 177.300 0.047 0.000 1.150 56 P CA 1.013 64.125 63.100 0.019 0.000 0.800 56 P CB 0.178 31.875 31.700 -0.005 0.000 0.787 57 E N -0.194 120.049 120.200 0.071 0.000 2.072 57 E HA -0.090 4.235 4.350 -0.043 0.000 0.191 57 E C 2.153 178.826 176.600 0.122 0.000 0.985 57 E CA 1.419 57.888 56.400 0.116 0.000 0.801 57 E CB -1.148 28.667 29.700 0.191 0.000 0.750 57 E HN 0.091 nan 8.360 nan 0.000 0.452 58 A N 0.291 123.161 122.820 0.084 0.000 1.902 58 A HA -0.183 4.111 4.320 -0.043 0.000 0.217 58 A C 2.340 179.988 177.584 0.108 0.000 1.181 58 A CA 1.827 53.898 52.037 0.057 0.000 0.623 58 A CB -0.711 18.290 19.000 0.002 0.000 0.818 58 A HN 0.199 nan 8.150 nan 0.000 0.443 59 S N -0.046 115.699 115.700 0.075 0.000 2.370 59 S HA -0.112 4.332 4.470 -0.043 0.000 0.226 59 S C 2.269 176.918 174.600 0.082 0.000 1.033 59 S CA 1.362 59.601 58.200 0.065 0.000 1.011 59 S CB -0.475 62.748 63.200 0.038 0.000 0.852 59 S HN 0.810 nan 8.310 nan 0.000 0.457 60 A N 0.436 123.312 122.820 0.092 0.000 1.969 60 A HA 0.018 4.312 4.320 -0.043 0.000 0.218 60 A C 1.860 179.502 177.584 0.095 0.000 1.169 60 A CA 1.012 53.094 52.037 0.076 0.000 0.635 60 A CB -0.722 18.319 19.000 0.068 0.000 0.810 60 A HN 0.501 nan 8.150 nan 0.000 0.445 61 F N 1.102 121.053 119.950 0.001 0.000 2.075 61 F HA -0.162 4.341 4.527 -0.041 0.000 0.297 61 F C 2.552 178.345 175.800 -0.012 0.000 1.113 61 F CA 2.361 60.359 58.000 -0.004 0.000 1.218 61 F CB -0.512 38.486 39.000 -0.003 0.000 0.984 61 F HN 0.198 nan 8.300 nan 0.000 0.472 62 T N 0.619 115.321 114.554 0.247 0.000 2.684 62 T HA -0.279 4.046 4.350 -0.043 0.000 0.267 62 T C 1.972 176.670 174.700 -0.004 0.000 1.036 62 T CA 1.867 64.034 62.100 0.111 0.000 1.148 62 T CB -0.389 68.542 68.868 0.105 0.000 0.863 62 T HN 0.248 nan 8.240 nan 0.000 0.436 63 K N 0.705 121.107 120.400 0.003 0.000 2.032 63 K HA -0.201 4.093 4.320 -0.043 0.000 0.209 63 K C 2.310 178.876 176.600 -0.057 0.000 1.048 63 K CA 1.508 57.783 56.287 -0.019 0.000 0.927 63 K CB -0.074 32.425 32.500 -0.003 0.000 0.712 63 K HN -0.024 nan 8.250 nan 0.000 0.441 64 K N 0.606 120.953 120.400 -0.089 0.000 2.063 64 K HA -0.075 4.219 4.320 -0.043 0.000 0.208 64 K C 2.017 178.521 176.600 -0.161 0.000 1.048 64 K CA 1.658 57.870 56.287 -0.126 0.000 0.928 64 K CB -0.158 32.240 32.500 -0.171 0.000 0.713 64 K HN 0.234 nan 8.250 nan 0.000 0.442 65 M N -0.276 119.189 119.600 -0.224 0.000 2.132 65 M HA -0.134 4.320 4.480 -0.043 0.000 0.263 65 M C 1.769 178.000 176.300 -0.115 0.000 1.065 65 M CA 1.460 56.633 55.300 -0.212 0.000 1.122 65 M CB 0.122 32.562 32.600 -0.266 0.000 1.365 65 M HN 0.086 nan 8.290 nan 0.000 0.411 66 V N -3.533 116.331 119.914 -0.084 0.000 2.788 66 V HA -0.050 4.044 4.120 -0.043 0.000 0.251 66 V C 1.509 177.575 176.094 -0.045 0.000 1.068 66 V CA 1.238 63.505 62.300 -0.056 0.000 1.090 66 V CB -0.926 30.871 31.823 -0.043 0.000 0.710 66 V HN 0.412 nan 8.190 nan 0.000 0.467 67 E N 1.224 121.396 120.200 -0.047 0.000 2.208 67 E HA -0.080 4.244 4.350 -0.043 0.000 0.193 67 E C 1.496 178.074 176.600 -0.037 0.000 0.988 67 E CA 1.141 57.520 56.400 -0.035 0.000 0.828 67 E CB -0.095 29.585 29.700 -0.032 0.000 0.763 67 E HN 0.650 nan 8.360 nan 0.000 0.478 68 N N 0.273 118.943 118.700 -0.050 0.000 2.280 68 N HA 0.075 4.789 4.740 -0.043 0.000 0.192 68 N C -0.088 175.398 175.510 -0.039 0.000 1.109 68 N CA 0.047 53.070 53.050 -0.045 0.000 0.855 68 N CB 0.646 39.098 38.487 -0.058 0.000 0.974 68 N HN -0.024 nan 8.380 nan 0.000 0.482 69 A N 1.319 124.116 122.820 -0.039 0.000 2.425 69 A HA 0.143 4.437 4.320 -0.043 0.000 0.249 69 A C 1.117 178.690 177.584 -0.019 0.000 1.084 69 A CA -0.246 51.774 52.037 -0.029 0.000 0.781 69 A CB 0.553 19.537 19.000 -0.027 0.000 1.019 69 A HN 0.193 nan 8.150 nan 0.000 0.490 70 K N 0.927 121.318 120.400 -0.014 0.000 2.314 70 K HA 0.086 4.380 4.320 -0.043 0.000 0.198 70 K C -0.178 176.418 176.600 -0.006 0.000 1.045 70 K CA 0.846 57.127 56.287 -0.010 0.000 0.988 70 K CB 0.073 32.568 32.500 -0.008 0.000 0.783 70 K HN 0.551 nan 8.250 nan 0.000 0.484 71 K N 1.427 121.824 120.400 -0.006 0.000 2.507 71 K HA 0.428 4.722 4.320 -0.043 0.000 0.251 71 K C -1.063 175.537 176.600 -0.000 0.000 0.943 71 K CA -0.386 55.899 56.287 -0.003 0.000 0.794 71 K CB 2.415 34.913 32.500 -0.003 0.000 1.188 71 K HN -0.070 nan 8.250 nan 0.000 0.428 72 I N 2.411 122.979 120.570 -0.003 0.000 2.404 72 I HA 0.304 4.448 4.170 -0.043 0.000 0.293 72 I C -0.288 175.824 176.117 -0.008 0.000 0.992 72 I CA -0.657 60.637 61.300 -0.009 0.000 1.149 72 I CB 1.794 39.775 38.000 -0.031 0.000 1.315 72 I HN 0.513 nan 8.210 nan 0.000 0.446 73 E N 4.385 124.592 120.200 0.011 0.000 2.288 73 E HA 0.611 4.935 4.350 -0.043 0.000 0.268 73 E C -1.410 175.186 176.600 -0.006 0.000 0.885 73 E CA -0.773 55.626 56.400 -0.002 0.000 0.767 73 E CB 3.374 33.054 29.700 -0.032 0.000 1.220 73 E HN 0.207 nan 8.360 nan 0.000 0.427 74 V N 1.791 121.648 119.914 -0.096 0.000 2.628 74 V HA 0.324 4.418 4.120 -0.043 0.000 0.306 74 V C -0.638 175.381 176.094 -0.124 0.000 1.045 74 V CA -0.507 61.640 62.300 -0.256 0.000 0.905 74 V CB 1.838 33.288 31.823 -0.621 0.000 0.997 74 V HN 0.676 nan 8.190 nan 0.000 0.436 75 E N 3.550 123.713 120.200 -0.062 0.000 2.279 75 E HA 0.430 4.755 4.350 -0.043 0.000 0.252 75 E C -1.414 175.222 176.600 0.061 0.000 0.894 75 E CA -0.521 55.950 56.400 0.120 0.000 0.785 75 E CB 0.953 30.889 29.700 0.394 0.000 1.237 75 E HN 0.477 nan 8.360 nan 0.000 0.418 76 F N 2.133 122.173 119.950 0.150 0.000 2.450 76 F HA 0.140 4.641 4.527 -0.043 0.000 0.339 76 F C 1.304 177.207 175.800 0.171 0.000 1.146 76 F CA 0.235 58.309 58.000 0.123 0.000 1.267 76 F CB 0.560 39.625 39.000 0.108 0.000 1.178 76 F HN 0.486 nan 8.300 nan 0.000 0.585 77 D N 0.430 121.018 120.400 0.314 0.000 2.530 77 D HA 0.175 4.789 4.640 -0.043 0.000 0.282 77 D C 0.590 177.013 176.300 0.205 0.000 1.204 77 D CA -0.275 53.885 54.000 0.266 0.000 1.093 77 D CB 1.056 41.984 40.800 0.214 0.000 1.154 77 D HN 0.477 nan 8.370 nan 0.000 0.593 78 K N -0.993 119.495 120.400 0.146 0.000 2.374 78 K HA 0.371 4.665 4.320 -0.043 0.000 0.196 78 K C 0.804 177.451 176.600 0.079 0.000 1.023 78 K CA -0.380 55.970 56.287 0.104 0.000 1.103 78 K CB 0.582 33.128 32.500 0.077 0.000 0.848 78 K HN 0.196 nan 8.250 nan 0.000 0.528 79 G N 0.324 109.177 108.800 0.089 0.000 2.695 79 G HA2 0.172 4.106 3.960 -0.043 0.000 0.213 79 G HA3 0.172 4.106 3.960 -0.043 0.000 0.213 79 G C -0.929 174.013 174.900 0.070 0.000 1.406 79 G CA -0.874 44.262 45.100 0.061 0.000 1.049 79 G HN 0.237 nan 8.290 nan 0.000 0.573 80 Q N -0.592 119.244 119.800 0.060 0.000 2.361 80 Q HA 0.225 4.539 4.340 -0.043 0.000 0.276 80 Q C 0.776 176.863 176.000 0.144 0.000 1.022 80 Q CA 0.293 56.144 55.803 0.079 0.000 0.898 80 Q CB 1.333 30.110 28.738 0.065 0.000 1.246 80 Q HN 0.392 nan 8.270 nan 0.000 0.410 81 R N 0.071 120.632 120.500 0.102 0.000 2.334 81 R HA 0.059 4.373 4.340 -0.043 0.000 0.212 81 R C 0.162 176.554 176.300 0.154 0.000 0.897 81 R CA 0.505 56.695 56.100 0.150 0.000 1.056 81 R CB 0.776 31.031 30.300 -0.075 0.000 1.046 81 R HN 0.715 nan 8.270 nan 0.000 0.513 82 T N -1.751 112.860 114.554 0.095 0.000 2.903 82 T HA 0.360 4.685 4.350 -0.043 0.000 0.299 82 T C -0.788 173.959 174.700 0.077 0.000 1.093 82 T CA -1.185 60.948 62.100 0.055 0.000 1.002 82 T CB 2.251 71.122 68.868 0.005 0.000 1.127 82 T HN -0.013 nan 8.240 nan 0.000 0.488 83 D N 0.279 120.699 120.400 0.032 0.000 2.539 83 D HA 0.251 4.865 4.640 -0.043 0.000 0.276 83 D C 1.171 177.464 176.300 -0.012 0.000 1.206 83 D CA -1.014 53.002 54.000 0.026 0.000 1.081 83 D CB 0.817 41.583 40.800 -0.057 0.000 1.142 83 D HN 0.769 nan 8.370 nan 0.000 0.595 84 K N -1.081 119.260 120.400 -0.098 0.000 2.432 84 K HA -0.093 4.201 4.320 -0.043 0.000 0.196 84 K C 0.509 176.894 176.600 -0.358 0.000 1.038 84 K CA 0.657 56.799 56.287 -0.241 0.000 0.986 84 K CB -0.361 31.945 32.500 -0.324 0.000 0.782 84 K HN 0.366 nan 8.250 nan 0.000 0.485 85 Y N 0.491 120.774 120.300 -0.028 0.000 2.466 85 Y HA 0.255 4.779 4.550 -0.043 0.000 0.272 85 Y C 1.453 177.328 175.900 -0.042 0.000 1.169 85 Y CA 0.289 58.368 58.100 -0.035 0.000 1.285 85 Y CB 0.807 39.239 38.460 -0.047 0.000 1.078 85 Y HN 0.374 nan 8.280 nan 0.000 0.523 86 G N 0.518 109.347 108.800 0.048 0.000 2.176 86 G HA2 -0.284 3.651 3.960 -0.043 0.000 0.253 86 G HA3 -0.284 3.651 3.960 -0.043 0.000 0.253 86 G C 0.367 175.250 174.900 -0.029 0.000 0.979 86 G CA -0.401 44.704 45.100 0.007 0.000 0.641 86 G HN 0.313 nan 8.290 nan 0.000 0.530 87 R N 0.647 121.136 120.500 -0.019 0.000 2.438 87 R HA 0.479 4.793 4.340 -0.043 0.000 0.287 87 R C 1.156 177.361 176.300 -0.158 0.000 1.077 87 R CA 0.168 56.205 56.100 -0.106 0.000 1.034 87 R CB 0.710 30.974 30.300 -0.060 0.000 0.993 87 R HN 0.290 nan 8.270 nan 0.000 0.459 88 G N 2.546 111.116 108.800 -0.383 0.000 2.491 88 G HA2 0.234 4.168 3.960 -0.043 0.000 0.242 88 G HA3 0.234 4.168 3.960 -0.043 0.000 0.242 88 G C -0.267 174.600 174.900 -0.055 0.000 1.266 88 G CA -0.583 44.343 45.100 -0.289 0.000 0.844 88 G HN 0.381 nan 8.290 nan 0.000 0.571 89 L N 1.864 123.150 121.223 0.105 0.000 2.277 89 L HA 0.642 4.956 4.340 -0.043 0.000 0.284 89 L C 0.423 177.256 176.870 -0.062 0.000 1.028 89 L CA -0.397 54.459 54.840 0.027 0.000 0.835 89 L CB 1.021 43.108 42.059 0.047 0.000 1.215 89 L HN 0.687 nan 8.230 nan 0.000 0.425 90 A N 2.613 125.320 122.820 -0.188 0.000 2.602 90 A HA 0.765 5.059 4.320 -0.043 0.000 0.290 90 A C -1.792 175.542 177.584 -0.418 0.000 1.114 90 A CA -0.529 51.270 52.037 -0.396 0.000 0.683 90 A CB 1.089 19.745 19.000 -0.573 0.000 1.281 90 A HN 0.419 nan 8.150 nan 0.000 0.416 91 Y N 0.584 120.826 120.300 -0.098 0.000 2.308 91 Y HA 0.578 5.102 4.550 -0.044 0.000 0.329 91 Y C 0.433 176.199 175.900 -0.222 0.000 1.111 91 Y CA -0.479 57.544 58.100 -0.128 0.000 1.179 91 Y CB 0.913 39.358 38.460 -0.025 0.000 1.201 91 Y HN 0.338 nan 8.280 nan 0.000 0.483 92 I N 3.813 124.270 120.570 -0.187 0.000 2.474 92 I HA 0.266 4.410 4.170 -0.043 0.000 0.294 92 I C -1.074 174.853 176.117 -0.316 0.000 1.005 92 I CA -1.205 59.976 61.300 -0.198 0.000 1.113 92 I CB 1.499 39.380 38.000 -0.199 0.000 1.289 92 I HN 0.545 nan 8.210 nan 0.000 0.436 93 Y N 3.366 123.617 120.300 -0.081 0.000 2.377 93 Y HA 0.632 5.157 4.550 -0.041 0.000 0.339 93 Y C 0.377 176.238 175.900 -0.065 0.000 1.011 93 Y CA -0.840 57.222 58.100 -0.063 0.000 1.093 93 Y CB 2.060 40.483 38.460 -0.061 0.000 1.201 93 Y HN 0.617 nan 8.280 nan 0.000 0.455 94 A N 2.405 125.262 122.820 0.063 0.000 2.285 94 A HA 0.521 4.815 4.320 -0.043 0.000 0.310 94 A C -0.588 177.014 177.584 0.029 0.000 1.266 94 A CA -0.755 51.293 52.037 0.018 0.000 0.832 94 A CB 0.116 19.099 19.000 -0.029 0.000 1.163 94 A HN 0.892 nan 8.150 nan 0.000 0.499 95 D N 2.146 122.561 120.400 0.024 0.000 2.697 95 D HA -0.213 4.401 4.640 -0.043 0.000 0.235 95 D C 1.249 177.569 176.300 0.034 0.000 1.167 95 D CA 2.516 56.526 54.000 0.016 0.000 0.656 95 D CB -1.180 39.620 40.800 -0.000 0.000 1.025 95 D HN 1.882 nan 8.370 nan 0.000 0.419 96 G N -0.260 108.579 108.800 0.065 0.000 2.184 96 G HA2 -0.393 3.541 3.960 -0.043 0.000 0.264 96 G HA3 -0.393 3.541 3.960 -0.043 0.000 0.264 96 G C 0.381 175.388 174.900 0.178 0.000 0.975 96 G CA 0.897 46.044 45.100 0.079 0.000 0.642 96 G HN 0.640 nan 8.290 nan 0.000 0.536 97 K N 0.437 120.922 120.400 0.143 0.000 2.213 97 K HA 0.651 4.945 4.320 -0.043 0.000 0.270 97 K C 0.656 177.262 176.600 0.011 0.000 1.002 97 K CA -0.938 55.403 56.287 0.090 0.000 0.868 97 K CB 0.565 33.081 32.500 0.027 0.000 1.093 97 K HN 0.147 nan 8.250 nan 0.000 0.454 98 M N 6.076 125.600 119.600 -0.127 0.000 2.227 98 M HA 0.004 4.458 4.480 -0.043 0.000 0.349 98 M C 0.368 176.522 176.300 -0.242 0.000 1.443 98 M CA -0.158 54.842 55.300 -0.500 0.000 1.110 98 M CB 1.011 33.238 32.600 -0.622 0.000 1.773 98 M HN 0.641 nan 8.290 nan 0.000 0.463 99 V N 4.887 124.672 119.914 -0.215 0.000 2.407 99 V HA -0.294 3.800 4.120 -0.043 0.000 0.248 99 V C 1.622 177.702 176.094 -0.023 0.000 1.055 99 V CA 2.154 64.420 62.300 -0.056 0.000 1.049 99 V CB -1.060 30.734 31.823 -0.047 0.000 0.662 99 V HN 0.834 nan 8.190 nan 0.000 0.455 100 N N 0.408 119.061 118.700 -0.078 0.000 2.104 100 N HA -0.212 4.502 4.740 -0.043 0.000 0.190 100 N C 1.861 177.356 175.510 -0.024 0.000 1.024 100 N CA 1.691 54.728 53.050 -0.021 0.000 0.853 100 N CB -0.325 38.191 38.487 0.049 0.000 1.008 100 N HN 0.641 nan 8.380 nan 0.000 0.424 101 E N 0.348 120.510 120.200 -0.065 0.000 2.047 101 E HA -0.082 4.242 4.350 -0.043 0.000 0.191 101 E C 1.891 178.478 176.600 -0.021 0.000 0.987 101 E CA 0.912 57.281 56.400 -0.052 0.000 0.799 101 E CB -0.093 29.552 29.700 -0.092 0.000 0.752 101 E HN 0.358 nan 8.360 nan 0.000 0.449 102 A N 1.311 124.143 122.820 0.020 0.000 1.892 102 A HA -0.207 4.087 4.320 -0.043 0.000 0.218 102 A C 2.225 179.791 177.584 -0.031 0.000 1.188 102 A CA 1.412 53.512 52.037 0.105 0.000 0.631 102 A CB -0.839 18.332 19.000 0.285 0.000 0.822 102 A HN 0.314 nan 8.150 nan 0.000 0.447 103 L N -0.914 120.268 121.223 -0.068 0.000 2.012 103 L HA -0.186 4.129 4.340 -0.043 0.000 0.210 103 L C 2.628 179.371 176.870 -0.212 0.000 1.073 103 L CA 1.618 56.289 54.840 -0.281 0.000 0.748 103 L CB -0.560 41.419 42.059 -0.133 0.000 0.891 103 L HN 0.380 nan 8.230 nan 0.000 0.431 104 V N -0.134 119.726 119.914 -0.090 0.000 2.358 104 V HA -0.264 3.830 4.120 -0.043 0.000 0.246 104 V C 2.783 178.862 176.094 -0.026 0.000 1.047 104 V CA 1.836 64.117 62.300 -0.031 0.000 1.035 104 V CB -0.260 31.569 31.823 0.009 0.000 0.658 104 V HN 0.454 nan 8.190 nan 0.000 0.452 105 R N 0.466 120.940 120.500 -0.044 0.000 2.127 105 R HA -0.176 4.138 4.340 -0.043 0.000 0.238 105 R C 2.138 178.409 176.300 -0.048 0.000 1.134 105 R CA 2.151 58.231 56.100 -0.032 0.000 0.975 105 R CB -0.770 29.519 30.300 -0.018 0.000 0.865 105 R HN 0.613 nan 8.270 nan 0.000 0.447 106 Q N -0.829 118.895 119.800 -0.126 0.000 2.444 106 Q HA 0.171 4.485 4.340 -0.043 0.000 0.206 106 Q C 0.480 176.384 176.000 -0.159 0.000 0.948 106 Q CA 0.876 56.575 55.803 -0.174 0.000 0.946 106 Q CB 0.245 28.746 28.738 -0.395 0.000 1.027 106 Q HN 0.534 nan 8.270 nan 0.000 0.513 107 G N -0.055 108.699 108.800 -0.077 0.000 2.147 107 G HA2 -0.253 3.681 3.960 -0.043 0.000 0.244 107 G HA3 -0.253 3.681 3.960 -0.043 0.000 0.244 107 G C 0.313 175.046 174.900 -0.279 0.000 1.005 107 G CA 0.525 45.610 45.100 -0.026 0.000 0.713 107 G HN 0.411 nan 8.290 nan 0.000 0.515 108 L N -0.581 120.468 121.223 -0.291 0.000 2.728 108 L HA 0.647 4.961 4.340 -0.043 0.000 0.238 108 L C 1.117 177.847 176.870 -0.233 0.000 1.143 108 L CA 0.636 55.285 54.840 -0.319 0.000 0.937 108 L CB 0.223 42.048 42.059 -0.390 0.000 1.225 108 L HN 0.616 nan 8.230 nan 0.000 0.507 109 A N 0.169 122.875 122.820 -0.189 0.000 2.612 109 A HA 0.643 4.937 4.320 -0.043 0.000 0.293 109 A C -1.211 176.330 177.584 -0.072 0.000 1.075 109 A CA -0.793 51.164 52.037 -0.132 0.000 0.680 109 A CB 1.533 20.480 19.000 -0.089 0.000 1.279 109 A HN -0.000 nan 8.150 nan 0.000 0.411 110 K N 0.590 120.950 120.400 -0.066 0.000 2.139 110 K HA 0.691 4.985 4.320 -0.043 0.000 0.243 110 K C -0.625 175.986 176.600 0.017 0.000 0.983 110 K CA -0.736 55.577 56.287 0.043 0.000 0.890 110 K CB 1.461 33.972 32.500 0.019 0.000 1.090 110 K HN 0.303 nan 8.250 nan 0.000 0.445 111 V N 1.582 121.523 119.914 0.045 0.000 2.508 111 V HA 0.150 4.245 4.120 -0.043 0.000 0.281 111 V C 0.485 176.544 176.094 -0.060 0.000 1.041 111 V CA -0.286 62.022 62.300 0.014 0.000 1.016 111 V CB 0.648 32.492 31.823 0.035 0.000 0.984 111 V HN 0.902 nan 8.190 nan 0.000 0.478 112 A N 5.122 127.904 122.820 -0.063 0.000 2.287 112 A HA 0.662 4.956 4.320 -0.043 0.000 0.273 112 A C -0.472 177.058 177.584 -0.090 0.000 1.091 112 A CA -0.457 51.490 52.037 -0.149 0.000 0.817 112 A CB 0.171 19.134 19.000 -0.061 0.000 1.069 112 A HN 0.712 nan 8.150 nan 0.000 0.492 113 Y N 0.062 120.408 120.300 0.078 0.000 2.550 113 Y HA 0.272 4.794 4.550 -0.047 0.000 0.343 113 Y C 0.940 176.904 175.900 0.106 0.000 1.245 113 Y CA -0.278 57.873 58.100 0.084 0.000 1.462 113 Y CB -0.060 38.447 38.460 0.079 0.000 1.340 113 Y HN 0.296 nan 8.280 nan 0.000 0.604 114 V N 2.747 122.815 119.914 0.257 0.000 2.763 114 V HA -0.153 3.941 4.120 -0.043 0.000 0.306 114 V C -0.524 175.711 176.094 0.234 0.000 1.059 114 V CA -0.020 62.403 62.300 0.205 0.000 1.138 114 V CB -0.149 31.760 31.823 0.143 0.000 0.940 114 V HN 0.658 nan 8.190 nan 0.000 0.489 115 Y N 5.424 125.774 120.300 0.085 0.000 2.334 115 Y HA 0.382 4.907 4.550 -0.043 0.000 0.336 115 Y C 0.606 176.534 175.900 0.047 0.000 0.960 115 Y CA -1.294 56.844 58.100 0.064 0.000 1.164 115 Y CB 0.605 39.100 38.460 0.058 0.000 1.155 115 Y HN 0.634 nan 8.280 nan 0.000 0.478 116 K N 5.007 125.190 120.400 -0.361 0.000 3.490 116 K HA -0.225 4.069 4.320 -0.043 0.000 0.273 116 K C 0.859 177.399 176.600 -0.100 0.000 0.916 116 K CA 1.164 57.262 56.287 -0.316 0.000 0.718 116 K CB -1.638 30.540 32.500 -0.537 0.000 1.477 116 K HN 1.359 nan 8.250 nan 0.000 0.452 117 G N -0.167 108.614 108.800 -0.031 0.000 2.176 117 G HA2 -0.289 3.645 3.960 -0.043 0.000 0.253 117 G HA3 -0.289 3.645 3.960 -0.043 0.000 0.253 117 G C -0.054 174.880 174.900 0.057 0.000 0.979 117 G CA 0.150 45.258 45.100 0.013 0.000 0.641 117 G HN 0.390 nan 8.290 nan 0.000 0.530 118 N N 1.525 120.278 118.700 0.088 0.000 2.767 118 N HA 0.334 5.048 4.740 -0.043 0.000 0.238 118 N C 0.605 176.205 175.510 0.149 0.000 1.083 118 N CA 0.323 53.449 53.050 0.127 0.000 0.964 118 N CB 0.689 39.262 38.487 0.144 0.000 1.252 118 N HN 0.677 nan 8.380 nan 0.000 0.512 119 N N -1.058 117.721 118.700 0.132 0.000 2.167 119 N HA 0.027 4.741 4.740 -0.043 0.000 0.234 119 N C 0.721 176.285 175.510 0.091 0.000 1.312 119 N CA -0.271 52.856 53.050 0.129 0.000 0.861 119 N CB -0.097 38.444 38.487 0.090 0.000 1.217 119 N HN -0.095 nan 8.380 nan 0.000 0.504 120 T N 0.060 114.648 114.554 0.056 0.000 2.665 120 T HA -0.149 4.176 4.350 -0.043 0.000 0.268 120 T C 0.522 175.066 174.700 -0.260 0.000 1.035 120 T CA 1.473 63.484 62.100 -0.147 0.000 1.151 120 T CB -0.310 68.379 68.868 -0.299 0.000 0.862 120 T HN 0.430 nan 8.240 nan 0.000 0.438 121 H N 0.413 119.488 119.070 0.007 0.000 2.507 121 H HA 0.314 4.844 4.556 -0.044 0.000 0.294 121 H C 1.802 177.137 175.328 0.012 0.000 1.064 121 H CA -0.185 55.809 56.048 -0.090 0.000 1.138 121 H CB -0.009 29.523 29.762 -0.383 0.000 1.515 121 H HN 0.530 nan 8.280 nan 0.000 0.547 122 E N 0.817 121.102 120.200 0.142 0.000 2.085 122 E HA -0.176 4.148 4.350 -0.043 0.000 0.194 122 E C 1.381 178.030 176.600 0.081 0.000 0.994 122 E CA 0.863 57.335 56.400 0.120 0.000 0.801 122 E CB 0.513 30.275 29.700 0.104 0.000 0.743 122 E HN 0.313 nan 8.360 nan 0.000 0.453 123 Q N 0.472 120.311 119.800 0.066 0.000 2.020 123 Q HA -0.174 4.140 4.340 -0.043 0.000 0.202 123 Q C 2.440 178.461 176.000 0.035 0.000 0.982 123 Q CA 0.894 56.723 55.803 0.043 0.000 0.838 123 Q CB -0.675 28.085 28.738 0.037 0.000 0.899 123 Q HN 0.314 nan 8.270 nan 0.000 0.423 124 L N 0.480 121.730 121.223 0.045 0.000 2.021 124 L HA -0.219 4.095 4.340 -0.043 0.000 0.215 124 L C 2.122 178.997 176.870 0.008 0.000 1.074 124 L CA 1.528 56.381 54.840 0.022 0.000 0.760 124 L CB -0.453 41.617 42.059 0.018 0.000 0.889 124 L HN 0.179 nan 8.230 nan 0.000 0.433 125 L N -0.949 120.291 121.223 0.030 0.000 2.131 125 L HA -0.101 4.213 4.340 -0.043 0.000 0.206 125 L C 2.757 179.638 176.870 0.018 0.000 1.087 125 L CA 1.317 56.173 54.840 0.026 0.000 0.767 125 L CB -0.975 41.122 42.059 0.062 0.000 0.917 125 L HN 0.371 nan 8.230 nan 0.000 0.441 126 R N 0.234 120.747 120.500 0.022 0.000 2.120 126 R HA -0.150 4.164 4.340 -0.043 0.000 0.234 126 R C 2.158 178.444 176.300 -0.024 0.000 1.123 126 R CA 0.868 56.970 56.100 0.004 0.000 0.975 126 R CB -0.112 30.195 30.300 0.012 0.000 0.866 126 R HN 0.405 nan 8.270 nan 0.000 0.446 127 K N 0.458 120.847 120.400 -0.018 0.000 2.057 127 K HA -0.048 4.246 4.320 -0.043 0.000 0.206 127 K C 2.174 178.747 176.600 -0.046 0.000 1.050 127 K CA 1.247 57.514 56.287 -0.034 0.000 0.935 127 K CB -0.109 32.378 32.500 -0.021 0.000 0.715 127 K HN 0.105 nan 8.250 nan 0.000 0.439 128 A N 1.557 124.356 122.820 -0.034 0.000 1.902 128 A HA -0.233 4.061 4.320 -0.043 0.000 0.217 128 A C 2.061 179.614 177.584 -0.051 0.000 1.181 128 A CA 1.625 53.640 52.037 -0.036 0.000 0.623 128 A CB -0.421 18.565 19.000 -0.023 0.000 0.818 128 A HN 0.383 nan 8.150 nan 0.000 0.443 129 E N -0.195 119.977 120.200 -0.047 0.000 2.072 129 E HA -0.115 4.210 4.350 -0.043 0.000 0.191 129 E C 2.147 178.598 176.600 -0.248 0.000 0.985 129 E CA 0.931 57.287 56.400 -0.073 0.000 0.801 129 E CB -0.227 29.465 29.700 -0.013 0.000 0.750 129 E HN 0.541 nan 8.360 nan 0.000 0.452 130 A N 0.749 123.445 122.820 -0.206 0.000 1.902 130 A HA -0.241 4.053 4.320 -0.043 0.000 0.217 130 A C 2.106 179.544 177.584 -0.242 0.000 1.181 130 A CA 1.716 53.602 52.037 -0.252 0.000 0.623 130 A CB -0.563 18.342 19.000 -0.157 0.000 0.818 130 A HN 0.263 nan 8.150 nan 0.000 0.443 131 Q N -0.119 119.584 119.800 -0.163 0.000 2.084 131 Q HA -0.025 4.289 4.340 -0.043 0.000 0.202 131 Q C 2.060 177.974 176.000 -0.144 0.000 0.978 131 Q CA 2.156 57.884 55.803 -0.126 0.000 0.844 131 Q CB -0.623 28.068 28.738 -0.078 0.000 0.898 131 Q HN 0.555 nan 8.270 nan 0.000 0.426 132 A N 0.417 123.144 122.820 -0.155 0.000 1.972 132 A HA -0.191 4.104 4.320 -0.043 0.000 0.219 132 A C 1.911 179.339 177.584 -0.260 0.000 1.169 132 A CA 1.623 53.593 52.037 -0.111 0.000 0.635 132 A CB -0.401 18.615 19.000 0.028 0.000 0.810 132 A HN 0.387 nan 8.150 nan 0.000 0.446 133 K N -0.353 119.655 120.400 -0.654 0.000 2.097 133 K HA -0.122 4.172 4.320 -0.043 0.000 0.205 133 K C 2.128 178.544 176.600 -0.307 0.000 1.050 133 K CA 1.430 57.239 56.287 -0.797 0.000 0.938 133 K CB -0.138 31.710 32.500 -1.087 0.000 0.718 133 K HN 0.479 nan 8.250 nan 0.000 0.442 134 K N 1.760 122.014 120.400 -0.244 0.000 2.097 134 K HA -0.163 4.131 4.320 -0.043 0.000 0.206 134 K C 1.343 177.895 176.600 -0.079 0.000 1.049 134 K CA 1.452 57.657 56.287 -0.136 0.000 0.933 134 K CB 0.156 32.587 32.500 -0.115 0.000 0.717 134 K HN 0.143 nan 8.250 nan 0.000 0.442 135 E N 0.460 120.619 120.200 -0.067 0.000 2.502 135 E HA -0.016 4.308 4.350 -0.043 0.000 0.194 135 E C -0.592 176.010 176.600 0.005 0.000 1.062 135 E CA 0.050 56.435 56.400 -0.026 0.000 0.867 135 E CB 0.244 29.932 29.700 -0.021 0.000 0.888 135 E HN 0.172 nan 8.360 nan 0.000 0.510 136 K N 0.939 121.348 120.400 0.016 0.000 3.156 136 K HA -0.198 4.096 4.320 -0.043 0.000 0.266 136 K C -0.574 176.082 176.600 0.094 0.000 0.966 136 K CA 0.290 56.625 56.287 0.080 0.000 0.719 136 K CB -1.547 30.987 32.500 0.057 0.000 1.333 136 K HN 0.277 nan 8.250 nan 0.000 0.468 137 L N 1.288 122.577 121.223 0.111 0.000 2.319 137 L HA 0.110 4.424 4.340 -0.043 0.000 0.280 137 L C 1.437 178.275 176.870 -0.054 0.000 1.099 137 L CA -0.186 54.681 54.840 0.045 0.000 0.828 137 L CB 0.684 42.762 42.059 0.032 0.000 1.150 137 L HN 0.402 nan 8.230 nan 0.000 0.442 138 N N 2.081 120.668 118.700 -0.188 0.000 1.758 138 N HA -0.364 4.350 4.740 -0.043 0.000 0.152 138 N C 1.177 176.113 175.510 -0.956 0.000 0.558 138 N CA 2.615 55.266 53.050 -0.666 0.000 1.229 138 N CB -0.786 37.280 38.487 -0.701 0.000 1.337 138 N HN 0.792 nan 8.380 nan 0.000 0.432 139 I N -2.634 117.303 120.570 -1.055 0.000 2.530 139 I HA -0.083 4.061 4.170 -0.043 0.000 0.257 139 I C 1.700 177.469 176.117 -0.579 0.000 1.179 139 I CA 1.591 62.404 61.300 -0.811 0.000 1.440 139 I CB -0.548 36.913 38.000 -0.899 0.000 1.087 139 I HN 0.397 nan 8.210 nan 0.000 0.440 140 W N 1.452 122.643 121.300 -0.183 0.000 3.353 140 W HA 0.347 4.990 4.660 -0.030 0.000 0.304 140 W C 1.681 178.164 176.519 -0.059 0.000 1.273 140 W CA -0.491 56.796 57.345 -0.097 0.000 1.773 140 W CB -0.092 29.312 29.460 -0.093 0.000 1.095 140 W HN -0.016 nan 8.180 nan 0.000 0.676 141 S N 0.000 115.757 115.700 0.095 0.000 2.498 141 S HA 0.000 4.444 4.470 -0.043 0.000 0.327 141 S CA 0.000 58.256 58.200 0.093 0.000 1.107 141 S CB 0.000 63.253 63.200 0.088 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517