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 2grj_1_E DATA FIRST_RESID -2 DATA SEQUENCE HHHXVIGVTG KIGTGKSTVC EILKNKYGAH VVNVDRIGHE VLEEVKEKLV DATA SEQUENCE ELFGGSVLED GKVNRKKLAG IVFESRENLK KLELLVHPLX KKRVQEIINK DATA SEQUENCE TSGLIVIEAA LLKRXGLDQL CDHVITVVAS RETILKRNRE ADRRLKFQED DATA SEQUENCE IVPQGIVVAN NSTLEDLEKK VEEVXKLVW 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.180 175.328 -0.246 0.000 0.993 -2 H CA 0.000 55.930 56.048 -0.197 0.000 1.023 -2 H CB 0.000 29.743 29.762 -0.032 0.000 1.292 -1 H N 4.258 123.258 119.070 -0.117 0.000 2.620 -1 H HA 0.307 4.863 4.556 -0.001 0.000 0.313 -1 H C 0.899 176.193 175.328 -0.056 0.000 1.075 -1 H CA 0.248 56.193 56.048 -0.172 0.000 1.397 -1 H CB 0.697 30.417 29.762 -0.069 0.000 1.446 -1 H HN 0.723 nan 8.280 nan 0.000 0.493 3 I N 3.399 123.951 120.570 -0.030 0.000 2.418 3 I HA 0.670 4.839 4.170 -0.001 0.000 0.287 3 I C 0.819 176.914 176.117 -0.036 0.000 1.008 3 I CA -0.440 60.852 61.300 -0.013 0.000 1.104 3 I CB 2.139 40.113 38.000 -0.043 0.000 1.264 3 I HN 0.763 nan 8.210 nan 0.000 0.438 4 G N 5.469 114.256 108.800 -0.022 0.000 2.372 4 G HA2 0.529 4.489 3.960 -0.001 0.000 0.283 4 G HA3 0.529 4.489 3.960 -0.001 0.000 0.283 4 G C -0.691 174.189 174.900 -0.033 0.000 1.177 4 G CA -0.231 44.849 45.100 -0.033 0.000 0.842 4 G HN 0.351 nan 8.290 nan 0.000 0.503 5 V N 1.892 121.781 119.914 -0.042 0.000 2.376 5 V HA 0.574 4.693 4.120 -0.001 0.000 0.287 5 V C 0.341 176.415 176.094 -0.034 0.000 1.015 5 V CA -0.532 61.743 62.300 -0.041 0.000 0.834 5 V CB 0.926 32.719 31.823 -0.051 0.000 1.001 5 V HN 0.890 nan 8.190 nan 0.000 0.428 6 T N 2.750 117.288 114.554 -0.026 0.000 2.724 6 T HA 0.961 5.310 4.350 -0.001 0.000 0.274 6 T C -0.206 174.484 174.700 -0.016 0.000 0.984 6 T CA 0.188 62.276 62.100 -0.021 0.000 1.024 6 T CB 1.933 70.790 68.868 -0.018 0.000 1.320 6 T HN 1.568 nan 8.240 nan 0.000 0.555 7 G N 1.099 109.893 108.800 -0.010 0.000 2.317 7 G HA2 0.204 4.164 3.960 -0.001 0.000 0.445 7 G HA3 0.204 4.164 3.960 -0.001 0.000 0.445 7 G C -1.436 173.462 174.900 -0.003 0.000 1.486 7 G CA -0.918 44.178 45.100 -0.007 0.000 0.991 7 G HN 0.795 nan 8.290 nan 0.000 0.660 8 K N -0.305 120.094 120.400 -0.002 0.000 2.234 8 K HA 0.380 4.699 4.320 -0.001 0.000 0.251 8 K C 1.192 177.789 176.600 -0.005 0.000 1.011 8 K CA -0.311 55.977 56.287 0.001 0.000 0.889 8 K CB 1.049 33.549 32.500 -0.001 0.000 1.011 8 K HN 0.588 nan 8.250 nan 0.000 0.505 9 I N 0.885 121.451 120.570 -0.007 0.000 2.775 9 I HA -0.098 4.071 4.170 -0.001 0.000 0.290 9 I C 1.007 177.115 176.117 -0.016 0.000 1.203 9 I CA 1.539 62.830 61.300 -0.014 0.000 1.433 9 I CB -0.037 37.946 38.000 -0.028 0.000 1.354 9 I HN 0.910 nan 8.210 nan 0.000 0.579 10 G N 3.450 112.241 108.800 -0.015 0.000 2.184 10 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.264 10 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.264 10 G C 0.763 175.656 174.900 -0.012 0.000 0.975 10 G CA 0.811 45.902 45.100 -0.014 0.000 0.642 10 G HN 0.914 nan 8.290 nan 0.000 0.536 11 T N -2.882 111.665 114.554 -0.012 0.000 2.942 11 T HA 0.405 4.755 4.350 -0.001 0.000 0.265 11 T C 2.156 176.849 174.700 -0.012 0.000 1.062 11 T CA 1.899 63.992 62.100 -0.011 0.000 1.139 11 T CB 0.234 69.096 68.868 -0.011 0.000 0.883 11 T HN 2.139 nan 8.240 nan 0.000 0.468 12 G N 0.807 109.599 108.800 -0.013 0.000 2.215 12 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.187 12 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.187 12 G C 0.642 175.531 174.900 -0.017 0.000 1.039 12 G CA 0.117 45.209 45.100 -0.014 0.000 0.771 12 G HN 0.446 nan 8.290 nan 0.000 0.507 13 K N 0.670 121.058 120.400 -0.020 0.000 2.009 13 K HA -0.078 4.241 4.320 -0.001 0.000 0.210 13 K C 2.555 179.138 176.600 -0.029 0.000 1.049 13 K CA 1.802 58.073 56.287 -0.026 0.000 0.929 13 K CB -0.251 32.233 32.500 -0.026 0.000 0.714 13 K HN 0.261 nan 8.250 nan 0.000 0.440 14 S N 0.538 116.223 115.700 -0.025 0.000 2.383 14 S HA -0.127 4.342 4.470 -0.001 0.000 0.229 14 S C 2.041 176.628 174.600 -0.022 0.000 1.030 14 S CA 1.741 59.925 58.200 -0.026 0.000 1.002 14 S CB -0.340 62.847 63.200 -0.021 0.000 0.829 14 S HN 0.366 nan 8.310 nan 0.000 0.467 15 T N 1.884 116.428 114.554 -0.017 0.000 2.770 15 T HA -0.018 4.331 4.350 -0.001 0.000 0.263 15 T C 1.979 176.673 174.700 -0.010 0.000 1.039 15 T CA 1.074 63.168 62.100 -0.011 0.000 1.142 15 T CB -0.440 68.424 68.868 -0.008 0.000 0.868 15 T HN 0.175 nan 8.240 nan 0.000 0.435 16 V N 1.145 121.049 119.914 -0.017 0.000 2.287 16 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 16 V C 2.859 178.937 176.094 -0.027 0.000 1.053 16 V CA 1.539 63.826 62.300 -0.022 0.000 1.027 16 V CB -0.784 31.019 31.823 -0.033 0.000 0.646 16 V HN 0.611 nan 8.190 nan 0.000 0.447 17 C N -0.612 118.666 119.300 -0.036 0.000 2.425 17 C HA -0.114 4.346 4.460 -0.001 0.000 0.277 17 C C 2.740 177.711 174.990 -0.032 0.000 1.280 17 C CA 0.579 59.570 59.018 -0.046 0.000 1.744 17 C CB -0.995 26.711 27.740 -0.057 0.000 1.989 17 C HN 0.561 nan 8.230 nan 0.000 0.491 18 E N 0.794 120.981 120.200 -0.021 0.000 2.110 18 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 18 E C 1.939 178.546 176.600 0.010 0.000 0.988 18 E CA 1.151 57.545 56.400 -0.011 0.000 0.804 18 E CB -0.366 29.328 29.700 -0.009 0.000 0.745 18 E HN 0.657 nan 8.360 nan 0.000 0.458 19 I N 0.756 121.340 120.570 0.024 0.000 2.142 19 I HA -0.287 3.882 4.170 -0.001 0.000 0.240 19 I C 2.462 178.656 176.117 0.129 0.000 1.078 19 I CA 0.875 62.215 61.300 0.067 0.000 1.343 19 I CB -0.336 37.709 38.000 0.076 0.000 1.046 19 I HN 0.057 nan 8.210 nan 0.000 0.405 20 L N 0.552 121.827 121.223 0.086 0.000 2.043 20 L HA -0.273 4.067 4.340 -0.001 0.000 0.212 20 L C 2.654 179.575 176.870 0.085 0.000 1.075 20 L CA 1.569 56.462 54.840 0.087 0.000 0.752 20 L CB -0.747 41.269 42.059 -0.071 0.000 0.891 20 L HN 0.294 nan 8.230 nan 0.000 0.432 21 K N 0.118 120.534 120.400 0.026 0.000 2.025 21 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 21 K C 1.954 178.571 176.600 0.027 0.000 1.049 21 K CA 1.361 57.654 56.287 0.009 0.000 0.933 21 K CB 0.031 32.518 32.500 -0.022 0.000 0.714 21 K HN 0.308 nan 8.250 nan 0.000 0.438 22 N N 0.494 119.210 118.700 0.025 0.000 2.207 22 N HA -0.067 4.672 4.740 -0.001 0.000 0.182 22 N C 1.516 177.017 175.510 -0.015 0.000 1.020 22 N CA 0.970 54.025 53.050 0.008 0.000 0.858 22 N CB 0.208 38.697 38.487 0.003 0.000 0.991 22 N HN 0.230 nan 8.380 nan 0.000 0.427 23 K N -0.468 119.918 120.400 -0.023 0.000 2.202 23 K HA 0.036 4.356 4.320 -0.001 0.000 0.201 23 K C 0.809 177.225 176.600 -0.307 0.000 1.051 23 K CA 0.672 56.836 56.287 -0.205 0.000 0.977 23 K CB 0.161 32.460 32.500 -0.336 0.000 0.792 23 K HN 0.208 nan 8.250 nan 0.000 0.469 24 Y N -0.134 120.163 120.300 -0.005 0.000 2.467 24 Y HA 0.223 4.771 4.550 -0.004 0.000 0.250 24 Y C 1.117 177.011 175.900 -0.011 0.000 1.155 24 Y CA 0.118 58.215 58.100 -0.004 0.000 1.249 24 Y CB 1.086 39.481 38.460 -0.109 0.000 1.146 24 Y HN 0.236 nan 8.280 nan 0.000 0.524 25 G N 0.712 109.572 108.800 0.101 0.000 2.147 25 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.244 25 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.244 25 G C 0.394 175.326 174.900 0.052 0.000 1.005 25 G CA -0.023 45.125 45.100 0.081 0.000 0.713 25 G HN 0.624 nan 8.290 nan 0.000 0.515 26 A N -0.277 122.548 122.820 0.008 0.000 2.498 26 A HA 0.512 4.831 4.320 -0.001 0.000 0.239 26 A C 0.324 177.920 177.584 0.021 0.000 1.068 26 A CA 0.580 52.597 52.037 -0.033 0.000 0.766 26 A CB 0.180 19.128 19.000 -0.085 0.000 1.003 26 A HN 1.215 nan 8.150 nan 0.000 0.497 27 H N 1.582 120.628 119.070 -0.040 0.000 2.705 27 H HA 0.452 5.009 4.556 0.002 0.000 0.291 27 H C -0.688 174.611 175.328 -0.048 0.000 1.085 27 H CA -0.105 55.925 56.048 -0.030 0.000 1.357 27 H CB 0.505 30.256 29.762 -0.019 0.000 1.419 27 H HN 0.297 nan 8.280 nan 0.000 0.462 28 V N 6.997 126.670 119.914 -0.402 0.000 2.385 28 V HA 0.097 4.216 4.120 -0.001 0.000 0.269 28 V C -0.102 175.802 176.094 -0.316 0.000 1.043 28 V CA -0.716 61.423 62.300 -0.268 0.000 0.906 28 V CB 1.150 32.861 31.823 -0.186 0.000 0.995 28 V HN 0.567 nan 8.190 nan 0.000 0.467 29 V N 5.608 125.426 119.914 -0.160 0.000 2.320 29 V HA 0.195 4.314 4.120 -0.001 0.000 0.265 29 V C 0.731 176.768 176.094 -0.094 0.000 1.048 29 V CA -0.433 61.808 62.300 -0.099 0.000 0.865 29 V CB 0.807 32.614 31.823 -0.026 0.000 1.043 29 V HN 0.878 nan 8.190 nan 0.000 0.474 30 N N 4.651 123.288 118.700 -0.105 0.000 2.421 30 N HA 0.056 4.795 4.740 -0.001 0.000 0.260 30 N C 0.923 176.374 175.510 -0.099 0.000 1.173 30 N CA 0.041 53.032 53.050 -0.099 0.000 0.960 30 N CB 1.706 40.130 38.487 -0.104 0.000 1.273 30 N HN 0.409 nan 8.380 nan 0.000 0.497 31 V N 3.119 122.980 119.914 -0.087 0.000 2.626 31 V HA -0.171 3.949 4.120 -0.001 0.000 0.252 31 V C 1.539 177.569 176.094 -0.106 0.000 1.067 31 V CA 1.228 63.480 62.300 -0.081 0.000 1.081 31 V CB -0.277 31.506 31.823 -0.067 0.000 0.686 31 V HN 0.552 nan 8.190 nan 0.000 0.468 32 D N 0.835 121.155 120.400 -0.132 0.000 2.104 32 D HA -0.184 4.455 4.640 -0.001 0.000 0.194 32 D C 2.481 178.475 176.300 -0.511 0.000 0.994 32 D CA 2.096 55.964 54.000 -0.220 0.000 0.830 32 D CB -0.265 40.433 40.800 -0.170 0.000 0.959 32 D HN 0.472 nan 8.370 nan 0.000 0.452 33 R N 0.930 121.172 120.500 -0.431 0.000 2.091 33 R HA -0.076 4.264 4.340 -0.001 0.000 0.238 33 R C 2.487 178.653 176.300 -0.223 0.000 1.136 33 R CA 1.403 57.255 56.100 -0.413 0.000 0.959 33 R CB -1.619 28.573 30.300 -0.181 0.000 0.856 33 R HN 0.306 nan 8.270 nan 0.000 0.437 34 I N 0.418 120.905 120.570 -0.137 0.000 2.208 34 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 34 I C 2.908 179.008 176.117 -0.029 0.000 1.097 34 I CA 1.451 62.716 61.300 -0.058 0.000 1.363 34 I CB -0.530 37.444 38.000 -0.042 0.000 1.051 34 I HN 0.517 nan 8.210 nan 0.000 0.413 35 G N -0.084 108.686 108.800 -0.050 0.000 2.469 35 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.219 35 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.219 35 G C 1.382 176.353 174.900 0.118 0.000 1.150 35 G CA 1.058 46.178 45.100 0.034 0.000 0.763 35 G HN 0.499 nan 8.290 nan 0.000 0.561 36 H N 0.106 119.184 119.070 0.013 0.000 2.387 36 H HA 0.013 4.567 4.556 -0.003 0.000 0.299 36 H C 2.633 177.964 175.328 0.005 0.000 1.090 36 H CA 1.090 57.141 56.048 0.005 0.000 1.332 36 H CB 0.207 29.971 29.762 0.003 0.000 1.386 36 H HN 0.431 nan 8.280 nan 0.000 0.516 37 E N 0.472 120.743 120.200 0.119 0.000 2.072 37 E HA -0.108 4.241 4.350 -0.001 0.000 0.191 37 E C 2.358 178.990 176.600 0.052 0.000 0.985 37 E CA 0.920 57.360 56.400 0.067 0.000 0.801 37 E CB 0.130 29.853 29.700 0.039 0.000 0.750 37 E HN 0.163 nan 8.360 nan 0.000 0.452 38 V N 1.421 121.366 119.914 0.052 0.000 2.407 38 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 38 V C 2.245 178.365 176.094 0.044 0.000 1.055 38 V CA 1.333 63.659 62.300 0.044 0.000 1.049 38 V CB -0.408 31.442 31.823 0.045 0.000 0.662 38 V HN 0.285 nan 8.190 nan 0.000 0.455 39 L N -0.372 120.884 121.223 0.055 0.000 2.043 39 L HA -0.194 4.146 4.340 -0.001 0.000 0.212 39 L C 2.761 179.649 176.870 0.029 0.000 1.075 39 L CA 1.496 56.360 54.840 0.040 0.000 0.752 39 L CB -0.630 41.451 42.059 0.036 0.000 0.891 39 L HN 0.324 nan 8.230 nan 0.000 0.432 40 E N 0.132 120.351 120.200 0.031 0.000 2.153 40 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 40 E C 1.988 178.599 176.600 0.019 0.000 0.988 40 E CA 1.054 57.467 56.400 0.021 0.000 0.811 40 E CB -0.124 29.590 29.700 0.023 0.000 0.746 40 E HN 0.573 nan 8.360 nan 0.000 0.466 41 E N 0.178 120.391 120.200 0.022 0.000 2.274 41 E HA -0.079 4.271 4.350 -0.001 0.000 0.194 41 E C 1.384 177.993 176.600 0.015 0.000 0.996 41 E CA 0.855 57.266 56.400 0.017 0.000 0.840 41 E CB 0.322 30.033 29.700 0.018 0.000 0.772 41 E HN 0.122 nan 8.360 nan 0.000 0.491 42 V N -2.245 117.680 119.914 0.018 0.000 3.006 42 V HA 0.235 4.355 4.120 -0.001 0.000 0.357 42 V C 1.046 177.151 176.094 0.018 0.000 1.377 42 V CA -0.443 61.867 62.300 0.016 0.000 1.198 42 V CB 0.262 32.095 31.823 0.018 0.000 1.216 42 V HN -0.028 nan 8.190 nan 0.000 0.520 43 K N 1.398 121.808 120.400 0.016 0.000 2.052 43 K HA -0.232 4.088 4.320 -0.001 0.000 0.215 43 K C 2.428 179.037 176.600 0.014 0.000 1.053 43 K CA 2.930 59.227 56.287 0.017 0.000 0.934 43 K CB -0.352 32.154 32.500 0.011 0.000 0.717 43 K HN 0.750 nan 8.250 nan 0.000 0.450 44 E N 1.814 122.017 120.200 0.005 0.000 2.077 44 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 44 E C 1.839 178.432 176.600 -0.012 0.000 0.989 44 E CA 1.917 58.315 56.400 -0.003 0.000 0.800 44 E CB -0.496 29.200 29.700 -0.007 0.000 0.746 44 E HN 0.389 nan 8.360 nan 0.000 0.452 45 K N -0.126 120.266 120.400 -0.014 0.000 2.097 45 K HA 0.111 4.430 4.320 -0.001 0.000 0.205 45 K C 2.283 178.856 176.600 -0.046 0.000 1.050 45 K CA 1.131 57.398 56.287 -0.035 0.000 0.938 45 K CB -0.216 32.267 32.500 -0.029 0.000 0.718 45 K HN 0.318 nan 8.250 nan 0.000 0.442 46 L N 0.254 121.486 121.223 0.014 0.000 2.042 46 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 46 L C 2.217 179.134 176.870 0.078 0.000 1.076 46 L CA 1.027 55.929 54.840 0.104 0.000 0.749 46 L CB -0.484 41.665 42.059 0.150 0.000 0.893 46 L HN 0.017 nan 8.230 nan 0.000 0.432 47 V N -0.231 119.705 119.914 0.037 0.000 2.295 47 V HA -0.284 3.835 4.120 -0.001 0.000 0.246 47 V C 2.349 178.426 176.094 -0.028 0.000 1.049 47 V CA 1.863 64.177 62.300 0.023 0.000 1.024 47 V CB -0.471 31.359 31.823 0.012 0.000 0.648 47 V HN 0.463 nan 8.190 nan 0.000 0.447 48 E N -0.154 120.010 120.200 -0.060 0.000 2.118 48 E HA -0.197 4.153 4.350 -0.001 0.000 0.195 48 E C 2.189 178.683 176.600 -0.177 0.000 0.992 48 E CA 1.237 57.581 56.400 -0.094 0.000 0.804 48 E CB -0.140 29.510 29.700 -0.083 0.000 0.741 48 E HN 0.519 nan 8.360 nan 0.000 0.458 49 L N -0.892 120.147 121.223 -0.308 0.000 2.095 49 L HA -0.043 4.296 4.340 -0.001 0.000 0.204 49 L C 1.403 177.849 176.870 -0.707 0.000 1.080 49 L CA 0.855 55.306 54.840 -0.649 0.000 0.759 49 L CB 0.029 41.401 42.059 -1.144 0.000 0.914 49 L HN 0.125 nan 8.230 nan 0.000 0.439 50 F N -0.605 119.320 119.950 -0.043 0.000 2.706 50 F HA 0.463 4.990 4.527 0.000 0.000 0.313 50 F C 1.134 176.912 175.800 -0.036 0.000 1.096 50 F CA -0.029 57.944 58.000 -0.045 0.000 1.219 50 F CB 0.091 39.055 39.000 -0.060 0.000 1.051 50 F HN 0.066 nan 8.300 nan 0.000 0.568 51 G N 0.344 109.197 108.800 0.087 0.000 2.756 51 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.678 51 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.678 51 G C 0.928 175.860 174.900 0.054 0.000 1.349 51 G CA -0.553 44.579 45.100 0.053 0.000 0.847 51 G HN 0.510 nan 8.290 nan 0.000 0.548 52 G N -0.382 108.435 108.800 0.029 0.000 2.509 52 G HA2 0.183 4.142 3.960 -0.001 0.000 0.218 52 G HA3 0.183 4.142 3.960 -0.001 0.000 0.218 52 G C 2.151 177.062 174.900 0.018 0.000 1.124 52 G CA 1.799 46.911 45.100 0.021 0.000 0.776 52 G HN 2.085 nan 8.290 nan 0.000 0.547 53 S N 0.567 116.279 115.700 0.021 0.000 2.462 53 S HA -0.184 4.286 4.470 -0.001 0.000 0.243 53 S C 2.203 176.801 174.600 -0.003 0.000 1.003 53 S CA 1.496 59.700 58.200 0.008 0.000 0.970 53 S CB -0.530 62.675 63.200 0.008 0.000 0.762 53 S HN 0.777 nan 8.310 nan 0.000 0.510 54 V N -1.465 118.453 119.914 0.007 0.000 3.608 54 V HA 0.441 4.560 4.120 -0.001 0.000 0.269 54 V C 0.394 176.481 176.094 -0.012 0.000 1.245 54 V CA -0.148 62.144 62.300 -0.013 0.000 1.138 54 V CB -0.727 31.095 31.823 -0.002 0.000 0.841 54 V HN 0.452 nan 8.190 nan 0.000 0.451 55 L N 0.457 121.679 121.223 -0.002 0.000 2.322 55 L HA 0.821 5.160 4.340 -0.001 0.000 0.279 55 L C 1.173 178.038 176.870 -0.009 0.000 1.036 55 L CA 0.416 55.253 54.840 -0.005 0.000 0.807 55 L CB 1.332 43.392 42.059 0.001 0.000 1.226 55 L HN 0.304 nan 8.230 nan 0.000 0.433 56 E N 0.968 121.161 120.200 -0.012 0.000 2.290 56 E HA 0.213 4.563 4.350 -0.001 0.000 0.195 56 E C 0.582 177.177 176.600 -0.010 0.000 0.938 56 E CA 0.789 57.181 56.400 -0.013 0.000 1.018 56 E CB 0.024 29.713 29.700 -0.019 0.000 1.042 56 E HN 0.789 nan 8.360 nan 0.000 0.483 57 D N -1.124 119.271 120.400 -0.009 0.000 2.517 57 D HA 0.485 5.125 4.640 -0.001 0.000 0.263 57 D C 0.889 177.186 176.300 -0.005 0.000 1.233 57 D CA 0.269 54.265 54.000 -0.006 0.000 0.849 57 D CB -0.333 40.463 40.800 -0.006 0.000 1.261 57 D HN 1.348 nan 8.370 nan 0.000 0.516 58 G N -0.627 108.170 108.800 -0.004 0.000 2.168 58 G HA2 0.286 4.246 3.960 -0.001 0.000 0.263 58 G HA3 0.286 4.246 3.960 -0.001 0.000 0.263 58 G C 0.612 175.510 174.900 -0.004 0.000 0.977 58 G CA 1.129 46.228 45.100 -0.003 0.000 0.659 58 G HN 1.681 nan 8.290 nan 0.000 0.533 59 K N -0.068 120.328 120.400 -0.007 0.000 2.427 59 K HA 0.855 5.174 4.320 -0.001 0.000 0.252 59 K C 0.186 176.776 176.600 -0.017 0.000 0.931 59 K CA -0.064 56.216 56.287 -0.011 0.000 0.793 59 K CB 2.030 nan 32.500 nan 0.000 1.211 59 K HN 1.115 nan 8.250 nan 0.000 0.426 60 V N 2.714 122.616 119.914 -0.019 0.000 2.720 60 V HA 0.001 4.120 4.120 -0.001 0.000 0.307 60 V C 0.586 176.650 176.094 -0.049 0.000 1.071 60 V CA -0.229 62.053 62.300 -0.028 0.000 1.199 60 V CB 0.899 32.706 31.823 -0.027 0.000 0.900 60 V HN 0.934 nan 8.190 nan 0.000 0.494 61 N N 5.011 123.679 118.700 -0.053 0.000 2.527 61 N HA 0.230 4.969 4.740 -0.001 0.000 0.236 61 N C 1.078 176.536 175.510 -0.087 0.000 0.999 61 N CA -0.258 52.754 53.050 -0.063 0.000 0.935 61 N CB 0.698 39.156 38.487 -0.048 0.000 1.132 61 N HN 0.524 nan 8.380 nan 0.000 0.511 62 R N 1.192 121.627 120.500 -0.109 0.000 2.120 62 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 62 R C 1.717 177.961 176.300 -0.095 0.000 1.123 62 R CA 0.859 56.883 56.100 -0.127 0.000 0.975 62 R CB 0.059 30.248 30.300 -0.184 0.000 0.866 62 R HN 0.343 nan 8.270 nan 0.000 0.446 63 K N 1.383 121.740 120.400 -0.071 0.000 2.026 63 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 63 K C 1.877 178.445 176.600 -0.052 0.000 1.048 63 K CA 1.480 57.741 56.287 -0.044 0.000 0.929 63 K CB -0.092 32.388 32.500 -0.033 0.000 0.713 63 K HN 0.255 nan 8.250 nan 0.000 0.439 64 K N -0.102 120.260 120.400 -0.064 0.000 2.097 64 K HA -0.068 4.251 4.320 -0.001 0.000 0.206 64 K C 2.176 178.703 176.600 -0.121 0.000 1.049 64 K CA 1.481 57.725 56.287 -0.071 0.000 0.933 64 K CB -0.319 32.147 32.500 -0.056 0.000 0.717 64 K HN 0.171 nan 8.250 nan 0.000 0.442 65 L N 1.044 122.171 121.223 -0.160 0.000 2.027 65 L HA -0.066 4.274 4.340 -0.001 0.000 0.206 65 L C 2.176 178.841 176.870 -0.342 0.000 1.074 65 L CA 1.769 56.441 54.840 -0.281 0.000 0.745 65 L CB -0.774 41.125 42.059 -0.266 0.000 0.898 65 L HN 0.084 nan 8.230 nan 0.000 0.433 66 A N -0.183 122.500 122.820 -0.228 0.000 1.917 66 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 66 A C 2.383 179.916 177.584 -0.084 0.000 1.182 66 A CA 1.794 53.737 52.037 -0.157 0.000 0.633 66 A CB -1.750 17.308 19.000 0.097 0.000 0.819 66 A HN 0.556 nan 8.150 nan 0.000 0.448 67 G N -0.239 108.525 108.800 -0.060 0.000 2.469 67 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.220 67 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.220 67 G C 1.513 176.370 174.900 -0.073 0.000 1.136 67 G CA 1.290 46.371 45.100 -0.033 0.000 0.759 67 G HN 0.517 nan 8.290 nan 0.000 0.562 68 I N 0.509 120.977 120.570 -0.170 0.000 2.270 68 I HA -0.084 4.085 4.170 -0.001 0.000 0.239 68 I C 2.935 178.895 176.117 -0.262 0.000 1.080 68 I CA 1.084 62.266 61.300 -0.197 0.000 1.383 68 I CB -0.323 37.509 38.000 -0.281 0.000 1.097 68 I HN 0.166 nan 8.210 nan 0.000 0.420 69 V N -1.818 117.809 119.914 -0.478 0.000 2.548 69 V HA -0.148 3.972 4.120 -0.001 0.000 0.249 69 V C 1.823 177.561 176.094 -0.593 0.000 1.055 69 V CA 1.411 63.359 62.300 -0.587 0.000 1.065 69 V CB -0.951 30.374 31.823 -0.831 0.000 0.681 69 V HN 0.206 nan 8.190 nan 0.000 0.462 70 F N 1.571 121.315 119.950 -0.343 0.000 2.693 70 F HA 0.486 5.013 4.527 -0.000 0.000 0.303 70 F C 2.224 177.972 175.800 -0.086 0.000 1.143 70 F CA 0.383 58.110 58.000 -0.454 0.000 1.389 70 F CB -0.977 37.847 39.000 -0.293 0.000 1.060 70 F HN 0.457 nan 8.300 nan 0.000 0.535 71 E N -0.261 120.002 120.200 0.105 0.000 2.476 71 E HA 0.325 4.674 4.350 -0.001 0.000 0.199 71 E C 0.686 177.418 176.600 0.221 0.000 1.021 71 E CA 0.610 57.118 56.400 0.179 0.000 0.907 71 E CB 0.066 29.820 29.700 0.090 0.000 0.974 71 E HN 0.162 nan 8.360 nan 0.000 0.489 72 S N -1.464 114.358 115.700 0.203 0.000 2.566 72 S HA 0.371 4.840 4.470 -0.001 0.000 0.273 72 S C 0.608 175.365 174.600 0.262 0.000 1.157 72 S CA -0.091 58.240 58.200 0.219 0.000 0.938 72 S CB 1.876 65.145 63.200 0.115 0.000 1.087 72 S HN 0.078 nan 8.310 nan 0.000 0.474 73 R N 2.201 122.921 120.500 0.367 0.000 2.096 73 R HA -0.029 4.310 4.340 -0.001 0.000 0.235 73 R C 2.446 178.842 176.300 0.160 0.000 1.127 73 R CA 2.127 58.427 56.100 0.335 0.000 0.968 73 R CB -1.486 28.954 30.300 0.233 0.000 0.861 73 R HN 0.850 nan 8.270 nan 0.000 0.440 74 E N 0.416 120.687 120.200 0.119 0.000 2.038 74 E HA -0.128 4.222 4.350 -0.001 0.000 0.195 74 E C 2.016 178.662 176.600 0.076 0.000 1.000 74 E CA 1.440 57.887 56.400 0.079 0.000 0.803 74 E CB -0.589 29.150 29.700 0.065 0.000 0.750 74 E HN 0.578 nan 8.360 nan 0.000 0.448 75 N N 0.198 118.950 118.700 0.086 0.000 2.188 75 N HA -0.071 4.669 4.740 -0.001 0.000 0.184 75 N C 1.777 177.320 175.510 0.055 0.000 1.018 75 N CA 0.889 54.020 53.050 0.135 0.000 0.858 75 N CB -0.546 38.011 38.487 0.116 0.000 0.989 75 N HN 0.160 nan 8.380 nan 0.000 0.426 76 L N 1.953 123.132 121.223 -0.073 0.000 2.046 76 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 76 L C 2.014 178.844 176.870 -0.066 0.000 1.077 76 L CA 1.781 56.519 54.840 -0.170 0.000 0.747 76 L CB -0.552 41.366 42.059 -0.235 0.000 0.896 76 L HN 0.017 nan 8.230 nan 0.000 0.432 77 K N -0.502 119.901 120.400 0.005 0.000 2.148 77 K HA -0.180 4.140 4.320 -0.001 0.000 0.204 77 K C 2.096 178.693 176.600 -0.005 0.000 1.050 77 K CA 1.175 57.466 56.287 0.006 0.000 0.942 77 K CB 0.052 32.574 32.500 0.036 0.000 0.724 77 K HN 0.391 nan 8.250 nan 0.000 0.446 78 K N 0.563 120.981 120.400 0.030 0.000 2.063 78 K HA -0.178 4.142 4.320 -0.001 0.000 0.208 78 K C 2.095 178.722 176.600 0.045 0.000 1.048 78 K CA 1.147 57.447 56.287 0.022 0.000 0.928 78 K CB -0.183 32.323 32.500 0.009 0.000 0.713 78 K HN 0.048 nan 8.250 nan 0.000 0.442 79 L N 1.863 123.159 121.223 0.122 0.000 2.056 79 L HA -0.142 4.198 4.340 -0.001 0.000 0.207 79 L C 1.848 178.648 176.870 -0.118 0.000 1.078 79 L CA 1.758 56.638 54.840 0.066 0.000 0.749 79 L CB -0.267 41.767 42.059 -0.041 0.000 0.901 79 L HN 0.131 nan 8.230 nan 0.000 0.433 80 E N -0.318 119.743 120.200 -0.231 0.000 2.058 80 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 80 E C 2.255 178.680 176.600 -0.292 0.000 0.997 80 E CA 1.598 57.690 56.400 -0.514 0.000 0.801 80 E CB -0.314 29.126 29.700 -0.432 0.000 0.746 80 E HN 0.520 nan 8.360 nan 0.000 0.450 81 L N 0.561 121.714 121.223 -0.115 0.000 2.131 81 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 81 L C 2.544 179.396 176.870 -0.030 0.000 1.092 81 L CA 0.453 55.268 54.840 -0.041 0.000 0.759 81 L CB -0.347 41.699 42.059 -0.022 0.000 0.903 81 L HN 0.202 nan 8.230 nan 0.000 0.435 82 L N 0.017 121.214 121.223 -0.043 0.000 2.068 82 L HA -0.100 4.240 4.340 -0.001 0.000 0.204 82 L C 2.310 179.177 176.870 -0.005 0.000 1.076 82 L CA 1.857 56.685 54.840 -0.020 0.000 0.753 82 L CB -0.231 41.823 42.059 -0.010 0.000 0.910 82 L HN 0.148 nan 8.230 nan 0.000 0.439 83 V N -4.735 115.165 119.914 -0.022 0.000 3.125 83 V HA -0.025 4.094 4.120 -0.001 0.000 0.249 83 V C 2.231 178.391 176.094 0.110 0.000 1.113 83 V CA 0.899 63.214 62.300 0.026 0.000 1.106 83 V CB -0.976 30.859 31.823 0.020 0.000 0.768 83 V HN 0.519 nan 8.190 nan 0.000 0.468 84 H N 1.649 120.727 119.070 0.013 0.000 2.319 84 H HA -0.043 4.513 4.556 -0.001 0.000 0.299 84 H C 0.008 175.340 175.328 0.007 0.000 1.092 84 H CA 1.889 57.943 56.048 0.010 0.000 1.302 84 H CB -1.121 28.648 29.762 0.013 0.000 1.373 84 H HN 0.452 nan 8.280 nan 0.000 0.497 85 P HA -0.139 nan 4.420 nan 0.000 0.215 85 P C 0.391 177.720 177.300 0.048 0.000 1.157 85 P CA 0.928 64.069 63.100 0.069 0.000 0.868 85 P CB 0.036 31.766 31.700 0.051 0.000 0.788 89 K N 1.546 121.947 120.400 0.002 0.000 2.063 89 K HA -0.105 4.214 4.320 -0.001 0.000 0.208 89 K C 1.915 178.512 176.600 -0.004 0.000 1.048 89 K CA 1.966 58.253 56.287 0.001 0.000 0.928 89 K CB -0.583 31.920 32.500 0.006 0.000 0.713 89 K HN 0.240 nan 8.250 nan 0.000 0.442 90 R N -0.077 120.422 120.500 -0.002 0.000 2.075 90 R HA -0.029 4.310 4.340 -0.001 0.000 0.232 90 R C 2.319 178.611 176.300 -0.013 0.000 1.126 90 R CA 1.490 57.587 56.100 -0.005 0.000 0.963 90 R CB -0.621 29.678 30.300 -0.000 0.000 0.858 90 R HN 0.258 nan 8.270 nan 0.000 0.435 91 V N 0.706 120.609 119.914 -0.019 0.000 2.261 91 V HA -0.293 3.826 4.120 -0.001 0.000 0.246 91 V C 2.259 178.331 176.094 -0.036 0.000 1.047 91 V CA 2.105 64.388 62.300 -0.029 0.000 1.015 91 V CB -0.570 31.231 31.823 -0.037 0.000 0.642 91 V HN 0.437 nan 8.190 nan 0.000 0.446 92 Q N -0.417 119.365 119.800 -0.031 0.000 2.077 92 Q HA -0.306 4.034 4.340 -0.001 0.000 0.206 92 Q C 2.385 178.366 176.000 -0.032 0.000 0.989 92 Q CA 2.334 58.119 55.803 -0.030 0.000 0.853 92 Q CB -0.257 28.472 28.738 -0.015 0.000 0.907 92 Q HN 0.755 nan 8.270 nan 0.000 0.418 93 E N 0.408 120.592 120.200 -0.026 0.000 2.085 93 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 93 E C 1.855 178.424 176.600 -0.052 0.000 0.994 93 E CA 1.127 57.509 56.400 -0.030 0.000 0.801 93 E CB -0.090 29.598 29.700 -0.020 0.000 0.743 93 E HN 0.380 nan 8.360 nan 0.000 0.453 94 I N 0.805 121.345 120.570 -0.049 0.000 2.202 94 I HA -0.271 3.898 4.170 -0.001 0.000 0.242 94 I C 2.474 178.528 176.117 -0.106 0.000 1.091 94 I CA 0.884 62.145 61.300 -0.064 0.000 1.368 94 I CB -0.218 37.776 38.000 -0.011 0.000 1.058 94 I HN 0.188 nan 8.210 nan 0.000 0.410 95 I N 1.079 121.587 120.570 -0.104 0.000 2.151 95 I HA -0.351 3.819 4.170 -0.001 0.000 0.243 95 I C 2.128 178.178 176.117 -0.111 0.000 1.080 95 I CA 1.508 62.701 61.300 -0.178 0.000 1.339 95 I CB -0.565 37.315 38.000 -0.201 0.000 1.039 95 I HN 0.332 nan 8.210 nan 0.000 0.409 96 N N 1.009 119.679 118.700 -0.051 0.000 2.289 96 N HA -0.154 4.586 4.740 -0.001 0.000 0.184 96 N C 1.279 176.683 175.510 -0.178 0.000 1.016 96 N CA 1.215 54.263 53.050 -0.004 0.000 0.872 96 N CB -0.186 38.299 38.487 -0.004 0.000 0.973 96 N HN 0.431 nan 8.380 nan 0.000 0.433 97 K N -0.310 119.919 120.400 -0.286 0.000 2.372 97 K HA 0.174 4.493 4.320 -0.001 0.000 0.200 97 K C -0.276 175.931 176.600 -0.656 0.000 1.022 97 K CA 0.206 56.181 56.287 -0.519 0.000 1.125 97 K CB 0.711 33.066 32.500 -0.242 0.000 0.855 97 K HN -0.004 nan 8.250 nan 0.000 0.524 98 T N 0.526 114.828 114.554 -0.421 0.000 2.848 98 T HA 0.298 4.647 4.350 -0.001 0.000 0.285 98 T C -0.373 174.414 174.700 0.144 0.000 0.995 98 T CA -0.658 61.338 62.100 -0.174 0.000 0.970 98 T CB 2.073 70.803 68.868 -0.230 0.000 0.976 98 T HN -0.116 nan 8.240 nan 0.000 0.441 99 S N 1.210 117.052 115.700 0.237 0.000 2.722 99 S HA 0.916 5.385 4.470 -0.001 0.000 0.292 99 S C 0.906 175.641 174.600 0.226 0.000 1.135 99 S CA -0.018 58.358 58.200 0.293 0.000 1.003 99 S CB 1.309 64.647 63.200 0.231 0.000 1.067 99 S HN 1.370 nan 8.310 nan 0.000 0.546 100 G N 0.184 109.148 108.800 0.273 0.000 2.542 100 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.235 100 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.235 100 G C -0.879 174.167 174.900 0.242 0.000 1.286 100 G CA -0.185 45.091 45.100 0.292 0.000 0.904 100 G HN 0.948 nan 8.290 nan 0.000 0.577 101 L N 1.026 122.305 121.223 0.095 0.000 2.313 101 L HA 0.747 5.086 4.340 -0.001 0.000 0.282 101 L C 0.200 177.035 176.870 -0.059 0.000 1.092 101 L CA -0.321 54.420 54.840 -0.164 0.000 0.831 101 L CB 0.265 41.967 42.059 -0.595 0.000 1.159 101 L HN 0.480 nan 8.230 nan 0.000 0.442 102 I N 5.627 126.168 120.570 -0.049 0.000 2.433 102 I HA 0.426 4.595 4.170 -0.001 0.000 0.292 102 I C -0.806 175.272 176.117 -0.064 0.000 1.001 102 I CA -0.845 60.444 61.300 -0.018 0.000 1.119 102 I CB 2.007 39.982 38.000 -0.042 0.000 1.289 102 I HN 0.232 nan 8.210 nan 0.000 0.438 103 V N 7.265 127.143 119.914 -0.060 0.000 2.448 103 V HA 0.430 4.550 4.120 -0.001 0.000 0.295 103 V C -0.060 175.993 176.094 -0.069 0.000 1.025 103 V CA -0.461 61.791 62.300 -0.080 0.000 0.859 103 V CB 1.957 33.722 31.823 -0.097 0.000 0.988 103 V HN 0.477 nan 8.190 nan 0.000 0.431 104 I N 4.262 124.793 120.570 -0.064 0.000 2.306 104 I HA 0.335 4.505 4.170 -0.001 0.000 0.288 104 I C 0.347 176.427 176.117 -0.060 0.000 1.036 104 I CA -0.100 61.164 61.300 -0.061 0.000 1.221 104 I CB 1.094 39.059 38.000 -0.058 0.000 1.385 104 I HN 0.664 nan 8.210 nan 0.000 0.472 105 E N 6.680 126.841 120.200 -0.065 0.000 2.089 105 E HA 0.647 4.996 4.350 -0.001 0.000 0.284 105 E C -0.973 175.594 176.600 -0.055 0.000 1.023 105 E CA -0.474 55.890 56.400 -0.060 0.000 0.819 105 E CB 0.905 30.566 29.700 -0.065 0.000 1.076 105 E HN 0.711 nan 8.360 nan 0.000 0.396 106 A N 3.592 126.384 122.820 -0.046 0.000 2.500 106 A HA 0.535 4.854 4.320 -0.001 0.000 0.291 106 A C 0.334 177.901 177.584 -0.029 0.000 1.048 106 A CA 0.042 52.054 52.037 -0.042 0.000 0.791 106 A CB 0.951 19.918 19.000 -0.056 0.000 1.309 106 A HN 0.683 nan 8.150 nan 0.000 0.397 107 A N 1.917 124.728 122.820 -0.014 0.000 1.917 107 A HA -0.039 4.280 4.320 -0.001 0.000 0.219 107 A C 1.200 178.784 177.584 0.000 0.000 1.182 107 A CA 1.873 53.910 52.037 -0.000 0.000 0.633 107 A CB -0.479 18.532 19.000 0.018 0.000 0.819 107 A HN 1.006 nan 8.150 nan 0.000 0.448 108 L N 0.030 121.248 121.223 -0.010 0.000 2.928 108 L HA 0.175 4.515 4.340 -0.001 0.000 0.236 108 L C 1.515 178.347 176.870 -0.063 0.000 1.290 108 L CA -0.403 54.423 54.840 -0.022 0.000 1.099 108 L CB -0.055 41.994 42.059 -0.016 0.000 1.437 108 L HN 0.309 nan 8.230 nan 0.000 0.493 109 L N 0.827 122.022 121.223 -0.047 0.000 1.990 109 L HA -0.258 4.082 4.340 -0.001 0.000 0.213 109 L C 2.606 179.447 176.870 -0.048 0.000 1.072 109 L CA 2.071 56.880 54.840 -0.052 0.000 0.755 109 L CB -0.292 41.745 42.059 -0.037 0.000 0.889 109 L HN 0.353 nan 8.230 nan 0.000 0.432 110 K N -0.770 119.614 120.400 -0.028 0.000 2.007 110 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 110 K C 1.487 178.075 176.600 -0.020 0.000 1.047 110 K CA 0.464 56.740 56.287 -0.018 0.000 0.937 110 K CB -0.096 32.402 32.500 -0.004 0.000 0.718 110 K HN 0.211 nan 8.250 nan 0.000 0.438 114 L N 1.014 122.204 121.223 -0.055 0.000 2.217 114 L HA 0.035 4.375 4.340 -0.001 0.000 0.211 114 L C 2.682 179.527 176.870 -0.042 0.000 1.107 114 L CA 1.425 56.233 54.840 -0.052 0.000 0.783 114 L CB -0.216 41.802 42.059 -0.067 0.000 0.919 114 L HN 0.331 nan 8.230 nan 0.000 0.442 115 D N 0.015 120.393 120.400 -0.036 0.000 2.190 115 D HA -0.282 4.357 4.640 -0.001 0.000 0.200 115 D C 1.804 178.088 176.300 -0.026 0.000 0.992 115 D CA 1.265 55.249 54.000 -0.027 0.000 0.854 115 D CB -0.366 40.422 40.800 -0.020 0.000 0.936 115 D HN 0.373 nan 8.370 nan 0.000 0.462 116 Q N -0.205 119.581 119.800 -0.024 0.000 2.291 116 Q HA 0.057 4.397 4.340 -0.001 0.000 0.206 116 Q C 2.123 178.110 176.000 -0.023 0.000 0.976 116 Q CA 0.675 56.466 55.803 -0.020 0.000 0.875 116 Q CB -0.135 28.595 28.738 -0.014 0.000 0.927 116 Q HN 0.402 nan 8.270 nan 0.000 0.450 117 L N -0.691 120.515 121.223 -0.028 0.000 2.599 117 L HA 0.082 4.422 4.340 -0.001 0.000 0.230 117 L C 0.262 177.108 176.870 -0.040 0.000 1.141 117 L CA -0.426 54.395 54.840 -0.032 0.000 0.877 117 L CB 0.104 42.138 42.059 -0.042 0.000 1.009 117 L HN 0.155 nan 8.230 nan 0.000 0.447 118 C N 0.358 119.633 119.300 -0.042 0.000 2.341 118 C HA 0.175 4.634 4.460 -0.001 0.000 0.338 118 C C 1.655 176.599 174.990 -0.076 0.000 1.257 118 C CA -0.864 58.125 59.018 -0.048 0.000 1.883 118 C CB 1.494 29.213 27.740 -0.035 0.000 2.334 118 C HN 0.389 nan 8.230 nan 0.000 0.524 119 D N 0.050 120.386 120.400 -0.106 0.000 2.149 119 D HA -0.007 4.632 4.640 -0.001 0.000 0.201 119 D C 0.438 176.410 176.300 -0.546 0.000 0.972 119 D CA 1.440 55.272 54.000 -0.281 0.000 0.835 119 D CB 0.258 40.915 40.800 -0.239 0.000 0.966 119 D HN 0.650 nan 8.370 nan 0.000 0.476 120 H N -1.137 117.936 119.070 0.005 0.000 2.980 120 H HA 0.439 4.994 4.556 -0.001 0.000 0.367 120 H C -0.823 174.493 175.328 -0.021 0.000 1.206 120 H CA -0.603 55.443 56.048 -0.004 0.000 1.126 120 H CB 2.122 31.883 29.762 -0.002 0.000 1.838 120 H HN -0.289 nan 8.280 nan 0.000 0.552 121 V N 2.977 122.957 119.914 0.110 0.000 2.588 121 V HA 0.356 4.476 4.120 -0.001 0.000 0.304 121 V C 0.092 176.201 176.094 0.025 0.000 1.042 121 V CA -0.613 61.712 62.300 0.041 0.000 0.877 121 V CB 2.183 34.018 31.823 0.019 0.000 0.996 121 V HN 0.491 nan 8.190 nan 0.000 0.425 122 I N 3.151 123.720 120.570 -0.003 0.000 2.377 122 I HA 0.433 4.602 4.170 -0.001 0.000 0.293 122 I C 0.008 176.114 176.117 -0.017 0.000 0.987 122 I CA -0.167 61.122 61.300 -0.019 0.000 1.185 122 I CB 2.030 40.005 38.000 -0.041 0.000 1.341 122 I HN 0.517 nan 8.210 nan 0.000 0.455 123 T N 5.728 120.273 114.554 -0.014 0.000 2.758 123 T HA 0.374 4.723 4.350 -0.001 0.000 0.285 123 T C -0.098 174.593 174.700 -0.015 0.000 0.981 123 T CA -0.440 61.653 62.100 -0.013 0.000 0.965 123 T CB 1.410 70.273 68.868 -0.007 0.000 0.927 123 T HN 0.178 nan 8.240 nan 0.000 0.448 124 V N 4.899 124.803 119.914 -0.016 0.000 2.498 124 V HA 0.565 4.684 4.120 -0.001 0.000 0.279 124 V C 0.472 176.559 176.094 -0.012 0.000 1.048 124 V CA -0.649 61.642 62.300 -0.016 0.000 0.967 124 V CB 0.890 32.702 31.823 -0.018 0.000 0.988 124 V HN 0.764 nan 8.190 nan 0.000 0.473 125 V N 1.599 121.506 119.914 -0.010 0.000 2.960 125 V HA 1.108 5.227 4.120 -0.001 0.000 0.315 125 V C -0.263 175.826 176.094 -0.008 0.000 1.087 125 V CA -0.599 61.696 62.300 -0.008 0.000 0.982 125 V CB 1.761 33.580 31.823 -0.007 0.000 1.039 125 V HN 1.475 nan 8.190 nan 0.000 0.437 126 A N 1.666 124.481 122.820 -0.008 0.000 2.594 126 A HA 0.787 5.106 4.320 -0.001 0.000 0.296 126 A C -0.289 177.290 177.584 -0.008 0.000 1.056 126 A CA -0.078 51.954 52.037 -0.008 0.000 0.693 126 A CB 1.002 19.997 19.000 -0.008 0.000 1.278 126 A HN 2.312 nan 8.150 nan 0.000 0.408 127 S N 0.972 116.667 115.700 -0.008 0.000 2.576 127 S HA 0.243 4.712 4.470 -0.001 0.000 0.272 127 S C 1.193 175.787 174.600 -0.010 0.000 1.352 127 S CA 0.475 58.670 58.200 -0.008 0.000 1.021 127 S CB 0.749 63.944 63.200 -0.007 0.000 0.887 127 S HN 0.994 nan 8.310 nan 0.000 0.542 128 R N 1.078 121.572 120.500 -0.011 0.000 2.091 128 R HA -0.118 4.221 4.340 -0.001 0.000 0.238 128 R C 2.586 178.879 176.300 -0.012 0.000 1.136 128 R CA 1.941 58.034 56.100 -0.012 0.000 0.959 128 R CB -1.182 29.110 30.300 -0.014 0.000 0.856 128 R HN 0.938 nan 8.270 nan 0.000 0.437 129 E N -0.178 120.015 120.200 -0.010 0.000 2.110 129 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 129 E C 1.873 178.468 176.600 -0.009 0.000 0.988 129 E CA 1.686 58.081 56.400 -0.009 0.000 0.804 129 E CB -1.188 28.507 29.700 -0.008 0.000 0.745 129 E HN 0.515 nan 8.360 nan 0.000 0.458 130 T N 0.384 114.932 114.554 -0.009 0.000 2.708 130 T HA -0.047 4.302 4.350 -0.001 0.000 0.266 130 T C 2.090 176.784 174.700 -0.010 0.000 1.037 130 T CA 1.289 63.384 62.100 -0.008 0.000 1.146 130 T CB -0.321 68.543 68.868 -0.008 0.000 0.865 130 T HN 0.451 nan 8.240 nan 0.000 0.435 131 I N 0.652 121.216 120.570 -0.011 0.000 2.179 131 I HA -0.146 4.024 4.170 -0.001 0.000 0.242 131 I C 2.215 178.323 176.117 -0.015 0.000 1.088 131 I CA 1.250 62.541 61.300 -0.013 0.000 1.357 131 I CB -0.373 37.618 38.000 -0.015 0.000 1.051 131 I HN 0.203 nan 8.210 nan 0.000 0.409 132 L N 0.192 121.407 121.223 -0.014 0.000 2.141 132 L HA -0.198 4.142 4.340 -0.001 0.000 0.209 132 L C 2.746 179.608 176.870 -0.012 0.000 1.094 132 L CA 1.071 55.902 54.840 -0.015 0.000 0.763 132 L CB -0.577 41.473 42.059 -0.014 0.000 0.908 132 L HN 0.023 nan 8.230 nan 0.000 0.437 133 K N -0.291 120.102 120.400 -0.010 0.000 2.211 133 K HA -0.077 4.242 4.320 -0.001 0.000 0.203 133 K C 2.109 178.703 176.600 -0.009 0.000 1.050 133 K CA 1.068 57.349 56.287 -0.009 0.000 0.945 133 K CB -0.341 32.154 32.500 -0.007 0.000 0.732 133 K HN 0.450 nan 8.250 nan 0.000 0.451 134 R N -0.370 120.124 120.500 -0.010 0.000 2.189 134 R HA 0.180 4.520 4.340 -0.001 0.000 0.203 134 R C 0.692 176.986 176.300 -0.011 0.000 1.012 134 R CA 0.358 56.452 56.100 -0.010 0.000 1.015 134 R CB 0.223 30.517 30.300 -0.010 0.000 0.938 134 R HN 0.100 nan 8.270 nan 0.000 0.472 135 N N -0.680 118.012 118.700 -0.014 0.000 2.336 135 N HA 0.196 4.935 4.740 -0.001 0.000 0.290 135 N C 0.050 175.548 175.510 -0.020 0.000 1.058 135 N CA -0.006 53.033 53.050 -0.017 0.000 0.865 135 N CB 1.658 40.132 38.487 -0.020 0.000 1.581 135 N HN -0.013 nan 8.380 nan 0.000 0.480 136 R N 2.252 122.741 120.500 -0.020 0.000 2.127 136 R HA 0.122 4.462 4.340 -0.001 0.000 0.217 136 R C 1.454 177.736 176.300 -0.029 0.000 1.074 136 R CA 1.522 57.610 56.100 -0.020 0.000 0.991 136 R CB -0.935 29.356 30.300 -0.014 0.000 0.895 136 R HN 0.797 nan 8.270 nan 0.000 0.450 137 E N 0.451 120.628 120.200 -0.039 0.000 2.418 137 E HA 0.053 4.403 4.350 -0.001 0.000 0.197 137 E C 2.254 178.804 176.600 -0.084 0.000 1.026 137 E CA 0.642 57.004 56.400 -0.065 0.000 0.862 137 E CB 0.023 29.676 29.700 -0.078 0.000 0.799 137 E HN 0.641 nan 8.360 nan 0.000 0.518 138 A N 1.604 124.388 122.820 -0.060 0.000 1.930 138 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 138 A C 1.900 179.452 177.584 -0.053 0.000 1.175 138 A CA 1.481 53.483 52.037 -0.059 0.000 0.627 138 A CB -0.304 18.673 19.000 -0.039 0.000 0.815 138 A HN 0.132 nan 8.150 nan 0.000 0.443 139 D N -0.292 120.084 120.400 -0.040 0.000 2.126 139 D HA -0.228 4.411 4.640 -0.001 0.000 0.190 139 D C 2.115 178.397 176.300 -0.029 0.000 1.001 139 D CA 1.709 55.691 54.000 -0.030 0.000 0.841 139 D CB -0.228 40.559 40.800 -0.021 0.000 0.949 139 D HN 0.502 nan 8.370 nan 0.000 0.446 140 R N -0.251 120.226 120.500 -0.039 0.000 2.073 140 R HA 0.030 4.369 4.340 -0.001 0.000 0.229 140 R C 2.340 178.629 176.300 -0.018 0.000 1.120 140 R CA 0.916 57.007 56.100 -0.017 0.000 0.967 140 R CB 0.134 30.411 30.300 -0.037 0.000 0.862 140 R HN 0.102 nan 8.270 nan 0.000 0.436 141 R N -0.112 120.298 120.500 -0.150 0.000 2.223 141 R HA 0.094 4.434 4.340 -0.001 0.000 0.198 141 R C 2.223 178.520 176.300 -0.004 0.000 0.984 141 R CA 0.243 56.212 56.100 -0.220 0.000 1.018 141 R CB 0.044 30.058 30.300 -0.477 0.000 0.945 141 R HN 0.237 nan 8.270 nan 0.000 0.479 142 L N 1.193 122.404 121.223 -0.020 0.000 2.131 142 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 142 L C 2.018 178.880 176.870 -0.014 0.000 1.092 142 L CA 1.458 56.294 54.840 -0.007 0.000 0.759 142 L CB -0.286 41.758 42.059 -0.025 0.000 0.903 142 L HN 0.124 nan 8.230 nan 0.000 0.435 143 K N -0.301 120.066 120.400 -0.054 0.000 2.211 143 K HA -0.165 4.155 4.320 -0.001 0.000 0.204 143 K C 1.127 177.520 176.600 -0.345 0.000 1.047 143 K CA 1.324 57.476 56.287 -0.225 0.000 0.935 143 K CB -0.161 32.129 32.500 -0.350 0.000 0.728 143 K HN 0.243 nan 8.250 nan 0.000 0.452 144 F N 0.580 120.540 119.950 0.016 0.000 2.668 144 F HA 0.156 4.682 4.527 -0.002 0.000 0.297 144 F C 1.084 176.916 175.800 0.054 0.000 1.124 144 F CA -0.016 58.023 58.000 0.064 0.000 1.353 144 F CB 0.460 39.550 39.000 0.150 0.000 0.992 144 F HN -0.087 nan 8.300 nan 0.000 0.524 145 Q N -0.753 119.121 119.800 0.123 0.000 2.118 145 Q HA 0.069 4.408 4.340 -0.001 0.000 0.219 145 Q C 1.169 177.194 176.000 0.042 0.000 0.794 145 Q CA -0.006 55.849 55.803 0.086 0.000 1.035 145 Q CB 0.434 29.210 28.738 0.063 0.000 1.177 145 Q HN 0.402 nan 8.270 nan 0.000 0.478 146 E N 1.565 121.777 120.200 0.020 0.000 2.209 146 E HA -0.206 4.143 4.350 -0.001 0.000 0.196 146 E C 1.178 177.787 176.600 0.014 0.000 0.993 146 E CA 1.523 57.925 56.400 0.003 0.000 0.819 146 E CB 0.156 29.845 29.700 -0.018 0.000 0.745 146 E HN 0.398 nan 8.360 nan 0.000 0.477 147 D N 0.193 120.611 120.400 0.030 0.000 2.340 147 D HA -0.080 4.560 4.640 -0.001 0.000 0.220 147 D C 0.366 176.682 176.300 0.027 0.000 1.039 147 D CA 0.115 54.133 54.000 0.030 0.000 0.866 147 D CB -0.100 40.726 40.800 0.042 0.000 0.913 147 D HN 0.174 nan 8.370 nan 0.000 0.523 148 I N 2.366 122.952 120.570 0.027 0.000 2.243 148 I HA 0.099 4.269 4.170 -0.001 0.000 0.297 148 I C 0.261 176.384 176.117 0.011 0.000 1.161 148 I CA -0.752 60.560 61.300 0.020 0.000 1.298 148 I CB 0.639 38.653 38.000 0.022 0.000 1.475 148 I HN -0.119 nan 8.210 nan 0.000 0.561 149 V N 3.928 123.847 119.914 0.008 0.000 2.850 149 V HA 0.643 4.763 4.120 -0.001 0.000 0.315 149 V C -2.488 173.607 176.094 0.003 0.000 1.064 149 V CA -2.645 59.658 62.300 0.005 0.000 0.979 149 V CB 0.941 32.767 31.823 0.005 0.000 1.039 149 V HN 0.342 nan 8.190 nan 0.000 0.452 150 P HA 0.226 nan 4.420 nan 0.000 0.264 150 P C -0.854 176.447 177.300 0.002 0.000 1.193 150 P CA 0.392 63.492 63.100 0.000 0.000 0.763 150 P CB 0.187 31.887 31.700 -0.000 0.000 0.810 151 Q N 2.420 122.221 119.800 0.002 0.000 2.377 151 Q HA 0.513 4.853 4.340 -0.001 0.000 0.279 151 Q C 0.268 176.273 176.000 0.008 0.000 1.049 151 Q CA -0.324 55.481 55.803 0.005 0.000 0.825 151 Q CB 1.740 30.480 28.738 0.004 0.000 1.401 151 Q HN 0.588 nan 8.270 nan 0.000 0.404 152 G N 2.390 111.198 108.800 0.015 0.000 2.561 152 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.289 152 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.289 152 G C -0.424 174.485 174.900 0.014 0.000 1.169 152 G CA 0.146 45.261 45.100 0.025 0.000 0.980 152 G HN 0.725 nan 8.290 nan 0.000 0.550 153 I N 1.089 121.664 120.570 0.007 0.000 2.312 153 I HA 0.443 4.613 4.170 -0.001 0.000 0.290 153 I C 0.422 176.532 176.117 -0.011 0.000 1.008 153 I CA -0.605 60.690 61.300 -0.007 0.000 1.226 153 I CB 1.701 39.688 38.000 -0.023 0.000 1.371 153 I HN 0.346 nan 8.210 nan 0.000 0.468 154 V N 7.683 127.592 119.914 -0.010 0.000 2.461 154 V HA 0.200 4.319 4.120 -0.001 0.000 0.275 154 V C 0.130 176.216 176.094 -0.014 0.000 1.047 154 V CA -0.470 61.824 62.300 -0.010 0.000 0.955 154 V CB 1.451 33.271 31.823 -0.006 0.000 0.988 154 V HN 0.377 nan 8.190 nan 0.000 0.471 155 V N 5.419 125.324 119.914 -0.016 0.000 2.304 155 V HA 0.529 4.648 4.120 -0.001 0.000 0.278 155 V C 0.595 176.682 176.094 -0.013 0.000 1.018 155 V CA -0.593 61.697 62.300 -0.017 0.000 0.814 155 V CB 1.394 33.203 31.823 -0.023 0.000 1.021 155 V HN 0.981 nan 8.190 nan 0.000 0.440 156 A N 4.032 126.847 122.820 -0.009 0.000 2.454 156 A HA 0.415 4.734 4.320 -0.001 0.000 0.260 156 A C 0.461 178.041 177.584 -0.007 0.000 1.106 156 A CA 0.026 52.058 52.037 -0.008 0.000 0.780 156 A CB -0.105 18.892 19.000 -0.006 0.000 1.044 156 A HN 0.781 nan 8.150 nan 0.000 0.498 157 N N 2.110 120.806 118.700 -0.007 0.000 2.818 157 N HA 0.144 4.884 4.740 -0.001 0.000 0.301 157 N C -0.426 175.081 175.510 -0.006 0.000 1.821 157 N CA -0.246 52.800 53.050 -0.006 0.000 0.930 157 N CB 0.092 38.574 38.487 -0.008 0.000 1.263 157 N HN 0.582 nan 8.380 nan 0.000 0.487 158 N N -0.490 118.207 118.700 -0.005 0.000 2.204 158 N HA 0.090 4.829 4.740 -0.001 0.000 0.219 158 N C 0.016 175.524 175.510 -0.003 0.000 1.151 158 N CA 0.113 53.160 53.050 -0.004 0.000 0.867 158 N CB 0.731 39.215 38.487 -0.004 0.000 1.043 158 N HN 0.558 nan 8.380 nan 0.000 0.516 159 S N -0.890 114.809 115.700 -0.002 0.000 4.383 159 S HA 0.324 4.793 4.470 -0.001 0.000 0.216 159 S C 0.362 174.962 174.600 -0.001 0.000 1.122 159 S CA -0.210 57.989 58.200 -0.001 0.000 1.745 159 S CB 0.378 63.578 63.200 -0.000 0.000 1.094 159 S HN 0.070 nan 8.310 nan 0.000 0.754 160 T N -0.123 114.431 114.554 0.001 0.000 2.874 160 T HA 0.530 4.880 4.350 -0.001 0.000 0.281 160 T C 1.086 175.788 174.700 0.003 0.000 0.994 160 T CA -0.400 61.701 62.100 0.001 0.000 1.015 160 T CB 0.835 69.704 68.868 0.002 0.000 1.028 160 T HN 0.498 nan 8.240 nan 0.000 0.523 161 L N 0.610 121.835 121.223 0.003 0.000 2.046 161 L HA 0.000 4.340 4.340 -0.001 0.000 0.208 161 L C 2.639 179.514 176.870 0.009 0.000 1.077 161 L CA 1.967 56.810 54.840 0.005 0.000 0.747 161 L CB -1.092 40.970 42.059 0.004 0.000 0.896 161 L HN 0.984 nan 8.230 nan 0.000 0.432 162 E N -0.841 119.364 120.200 0.008 0.000 2.085 162 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 162 E C 1.610 178.218 176.600 0.012 0.000 0.994 162 E CA 1.527 57.934 56.400 0.011 0.000 0.801 162 E CB -0.027 29.678 29.700 0.009 0.000 0.743 162 E HN 0.568 nan 8.360 nan 0.000 0.453 163 D N 0.562 120.967 120.400 0.009 0.000 2.144 163 D HA -0.156 4.483 4.640 -0.001 0.000 0.200 163 D C 2.037 178.342 176.300 0.009 0.000 0.978 163 D CA 0.556 54.561 54.000 0.009 0.000 0.833 163 D CB -0.250 40.553 40.800 0.005 0.000 0.961 163 D HN 0.199 nan 8.370 nan 0.000 0.470 164 L N 1.407 122.635 121.223 0.008 0.000 2.046 164 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 164 L C 1.972 178.852 176.870 0.016 0.000 1.077 164 L CA 1.753 56.597 54.840 0.007 0.000 0.747 164 L CB -0.404 41.657 42.059 0.004 0.000 0.896 164 L HN -0.082 nan 8.230 nan 0.000 0.432 165 E N -1.006 119.209 120.200 0.024 0.000 2.085 165 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 165 E C 2.198 178.829 176.600 0.051 0.000 0.994 165 E CA 1.711 58.137 56.400 0.043 0.000 0.801 165 E CB 0.018 29.742 29.700 0.041 0.000 0.743 165 E HN 0.282 nan 8.360 nan 0.000 0.453 166 K N 0.514 120.936 120.400 0.036 0.000 2.057 166 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 166 K C 1.993 178.611 176.600 0.030 0.000 1.049 166 K CA 1.272 57.581 56.287 0.036 0.000 0.931 166 K CB -0.241 32.274 32.500 0.025 0.000 0.714 166 K HN 0.186 nan 8.250 nan 0.000 0.440 167 K N 0.100 120.510 120.400 0.017 0.000 2.097 167 K HA -0.017 4.302 4.320 -0.001 0.000 0.205 167 K C 2.145 178.741 176.600 -0.007 0.000 1.050 167 K CA 1.262 57.552 56.287 0.004 0.000 0.938 167 K CB -0.317 32.181 32.500 -0.003 0.000 0.718 167 K HN 0.009 nan 8.250 nan 0.000 0.442 168 V N 1.638 121.550 119.914 -0.002 0.000 2.358 168 V HA -0.235 3.885 4.120 -0.001 0.000 0.246 168 V C 2.287 178.354 176.094 -0.045 0.000 1.047 168 V CA 1.711 63.990 62.300 -0.035 0.000 1.035 168 V CB -0.277 31.538 31.823 -0.013 0.000 0.658 168 V HN 0.383 nan 8.190 nan 0.000 0.452 169 E N -0.213 120.023 120.200 0.060 0.000 2.077 169 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 169 E C 2.179 178.816 176.600 0.062 0.000 0.989 169 E CA 1.286 57.770 56.400 0.138 0.000 0.800 169 E CB 0.051 29.862 29.700 0.185 0.000 0.746 169 E HN 0.548 nan 8.360 nan 0.000 0.452 170 E N 0.406 120.625 120.200 0.031 0.000 2.110 170 E HA -0.086 4.264 4.350 -0.001 0.000 0.193 170 E C 1.268 177.859 176.600 -0.016 0.000 0.988 170 E CA 0.330 56.738 56.400 0.014 0.000 0.804 170 E CB -0.486 29.219 29.700 0.008 0.000 0.745 170 E HN 0.104 nan 8.360 nan 0.000 0.458 174 L N 1.741 122.963 121.223 -0.002 0.000 2.072 174 L HA -0.045 4.295 4.340 -0.001 0.000 0.205 174 L C 1.938 178.779 176.870 -0.048 0.000 1.079 174 L CA 1.610 56.431 54.840 -0.031 0.000 0.752 174 L CB 0.110 42.130 42.059 -0.065 0.000 0.906 174 L HN 0.125 nan 8.230 nan 0.000 0.436 175 V N -5.326 114.551 119.914 -0.062 0.000 3.483 175 V HA 0.152 4.271 4.120 -0.001 0.000 0.301 175 V C 0.071 176.274 176.094 0.183 0.000 1.389 175 V CA -0.532 61.705 62.300 -0.105 0.000 1.101 175 V CB 0.015 31.596 31.823 -0.403 0.000 0.971 175 V HN 0.442 nan 8.190 nan 0.000 0.434 176 W N 0.000 121.271 121.300 -0.048 0.000 2.388 176 W HA 0.000 4.661 4.660 0.002 0.000 0.303 176 W CA 0.000 57.346 57.345 0.002 0.000 1.226 176 W CB 0.000 29.453 29.460 -0.012 0.000 1.126 176 W HN 0.000 nan 8.180 nan 0.000 0.535