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 1ksj_1_A DATA FIRST_RESID 15 DATA SEQUENCE RELRLLXLGL DNAGKTTILK KFNGEDVDTI SPTLGFNIKT LEHRGFKLNI DATA SEQUENCE WDVGGQKSLR SYWRNYFEST DGLIWVVDSA DRQRXQDCQR ELQSLLVEER DATA SEQUENCE LAGATLLIFA NKQDLPGALS XNAIQEALEL DSIRSHHWRI QGCSAVTGED DATA SEQUENCE LLPGIDWLLD DISSR 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 15 R HA 0.000 nan 4.340 nan 0.000 0.208 15 R C 0.000 176.352 176.300 0.087 0.000 0.893 15 R CA 0.000 56.138 56.100 0.063 0.000 0.921 15 R CB 0.000 30.331 30.300 0.052 0.000 0.687 16 E N 3.232 123.479 120.200 0.079 0.000 2.398 16 E HA 0.181 4.533 4.350 0.003 0.000 0.263 16 E C -0.437 176.215 176.600 0.087 0.000 1.046 16 E CA 0.083 56.540 56.400 0.095 0.000 0.908 16 E CB 0.792 30.544 29.700 0.086 0.000 0.963 16 E HN 0.267 nan 8.360 nan 0.000 0.431 17 L N 2.702 123.981 121.223 0.093 0.000 2.334 17 L HA 0.483 4.825 4.340 0.003 0.000 0.276 17 L C 0.137 177.047 176.870 0.067 0.000 1.014 17 L CA -0.696 54.175 54.840 0.052 0.000 0.815 17 L CB 1.562 43.623 42.059 0.003 0.000 1.268 17 L HN 0.350 nan 8.230 nan 0.000 0.428 18 R N 3.450 123.977 120.500 0.046 0.000 2.265 18 R HA 0.621 4.963 4.340 0.003 0.000 0.328 18 R C -1.398 174.920 176.300 0.029 0.000 0.969 18 R CA -0.463 55.679 56.100 0.070 0.000 0.832 18 R CB 0.713 31.019 30.300 0.010 0.000 1.139 18 R HN 0.586 nan 8.270 nan 0.000 0.457 19 L N 5.284 126.558 121.223 0.085 0.000 2.325 19 L HA 0.538 4.880 4.340 0.003 0.000 0.278 19 L C -0.561 176.355 176.870 0.075 0.000 1.023 19 L CA -1.060 53.802 54.840 0.036 0.000 0.811 19 L CB 1.518 43.585 42.059 0.014 0.000 1.249 19 L HN 0.501 nan 8.230 nan 0.000 0.431 23 G N -0.015 108.306 108.800 -0.797 0.000 2.341 23 G HA2 0.348 4.310 3.960 0.003 0.000 0.293 23 G HA3 0.348 4.310 3.960 0.003 0.000 0.293 23 G C -1.961 172.863 174.900 -0.127 0.000 1.298 23 G CA -1.064 43.307 45.100 -1.215 0.000 0.868 23 G HN 0.446 nan 8.290 nan 0.000 0.540 24 L N 0.957 122.134 121.223 -0.076 0.000 2.436 24 L HA 0.315 4.657 4.340 0.003 0.000 0.265 24 L C 0.685 177.593 176.870 0.064 0.000 1.168 24 L CA -0.532 54.375 54.840 0.111 0.000 0.815 24 L CB 0.477 42.596 42.059 0.101 0.000 1.109 24 L HN 0.849 nan 8.230 nan 0.000 0.462 25 D N 0.323 120.779 120.400 0.092 0.000 2.478 25 D HA -0.078 4.564 4.640 0.003 0.000 0.234 25 D C 0.537 176.855 176.300 0.030 0.000 1.154 25 D CA -0.024 54.015 54.000 0.066 0.000 0.874 25 D CB 0.145 40.982 40.800 0.061 0.000 1.198 25 D HN 0.672 nan 8.370 nan 0.000 0.455 26 N N 0.091 118.802 118.700 0.017 0.000 2.948 26 N HA -0.283 4.459 4.740 0.003 0.000 0.239 26 N C 0.991 176.492 175.510 -0.015 0.000 0.954 26 N CA 1.232 54.284 53.050 0.003 0.000 0.941 26 N CB -1.170 37.322 38.487 0.008 0.000 1.101 26 N HN 0.567 nan 8.380 nan 0.000 0.579 27 A N -0.368 122.432 122.820 -0.033 0.000 1.898 27 A HA 0.400 4.722 4.320 0.003 0.000 0.216 27 A C 1.951 179.496 177.584 -0.065 0.000 1.181 27 A CA 2.197 54.193 52.037 -0.067 0.000 0.620 27 A CB -0.442 18.473 19.000 -0.141 0.000 0.819 27 A HN 1.443 nan 8.150 nan 0.000 0.442 28 G N -1.876 106.889 108.800 -0.059 0.000 2.273 28 G HA2 -0.147 3.814 3.960 0.003 0.000 0.162 28 G HA3 -0.147 3.814 3.960 0.003 0.000 0.162 28 G C 0.861 175.722 174.900 -0.064 0.000 1.006 28 G CA 0.521 45.585 45.100 -0.060 0.000 0.704 28 G HN 0.393 nan 8.290 nan 0.000 0.487 29 K N 0.236 120.599 120.400 -0.061 0.000 2.032 29 K HA -0.166 4.156 4.320 0.003 0.000 0.218 29 K C 2.426 179.008 176.600 -0.030 0.000 1.054 29 K CA 2.194 58.451 56.287 -0.050 0.000 0.941 29 K CB -0.567 31.902 32.500 -0.052 0.000 0.720 29 K HN 0.307 nan 8.250 nan 0.000 0.449 30 T N 0.791 115.335 114.554 -0.017 0.000 2.788 30 T HA -0.105 4.247 4.350 0.003 0.000 0.268 30 T C 1.978 176.671 174.700 -0.011 0.000 1.044 30 T CA 1.733 63.829 62.100 -0.007 0.000 1.139 30 T CB -0.351 68.517 68.868 -0.000 0.000 0.867 30 T HN 0.302 nan 8.240 nan 0.000 0.454 31 T N 1.883 116.423 114.554 -0.024 0.000 2.867 31 T HA 0.114 4.466 4.350 0.003 0.000 0.268 31 T C 1.935 176.614 174.700 -0.034 0.000 1.057 31 T CA 0.637 62.720 62.100 -0.028 0.000 1.136 31 T CB -0.274 68.572 68.868 -0.037 0.000 0.874 31 T HN 0.327 nan 8.240 nan 0.000 0.466 32 I N 0.407 120.942 120.570 -0.058 0.000 2.233 32 I HA -0.096 4.075 4.170 0.003 0.000 0.243 32 I C 2.220 178.339 176.117 0.004 0.000 1.093 32 I CA 0.753 62.001 61.300 -0.087 0.000 1.380 32 I CB -0.202 37.694 38.000 -0.174 0.000 1.067 32 I HN 0.182 nan 8.210 nan 0.000 0.413 33 L N 0.921 122.156 121.223 0.019 0.000 2.083 33 L HA -0.193 4.149 4.340 0.003 0.000 0.209 33 L C 2.308 179.247 176.870 0.115 0.000 1.083 33 L CA 1.875 56.763 54.840 0.080 0.000 0.752 33 L CB -0.714 41.370 42.059 0.042 0.000 0.899 33 L HN 0.094 nan 8.230 nan 0.000 0.433 34 K N -0.987 119.446 120.400 0.055 0.000 2.021 34 K HA -0.172 4.149 4.320 0.003 0.000 0.205 34 K C 2.142 178.761 176.600 0.031 0.000 1.047 34 K CA 1.085 57.392 56.287 0.033 0.000 0.943 34 K CB -0.052 32.453 32.500 0.009 0.000 0.725 34 K HN 0.001 nan 8.250 nan 0.000 0.439 35 K N 0.838 121.256 120.400 0.029 0.000 2.074 35 K HA -0.191 4.131 4.320 0.003 0.000 0.209 35 K C 1.791 178.417 176.600 0.043 0.000 1.048 35 K CA 1.409 57.708 56.287 0.019 0.000 0.926 35 K CB -0.415 32.088 32.500 0.005 0.000 0.713 35 K HN 0.063 nan 8.250 nan 0.000 0.444 36 F N 0.927 120.844 119.950 -0.055 0.000 2.250 36 F HA -0.142 4.387 4.527 0.004 0.000 0.301 36 F C 1.270 177.050 175.800 -0.034 0.000 1.077 36 F CA 1.414 59.384 58.000 -0.051 0.000 1.348 36 F CB -0.232 38.729 39.000 -0.065 0.000 1.040 36 F HN 0.113 nan 8.300 nan 0.000 0.509 37 N N 0.121 118.718 118.700 -0.172 0.000 2.268 37 N HA 0.164 4.906 4.740 0.003 0.000 0.204 37 N C 0.871 176.294 175.510 -0.147 0.000 1.124 37 N CA 0.813 53.729 53.050 -0.222 0.000 0.838 37 N CB 0.014 38.456 38.487 -0.076 0.000 0.994 37 N HN 0.326 nan 8.380 nan 0.000 0.489 38 G N 0.422 109.151 108.800 -0.118 0.000 2.221 38 G HA2 -0.282 3.680 3.960 0.003 0.000 0.265 38 G HA3 -0.282 3.680 3.960 0.003 0.000 0.265 38 G C -0.288 174.585 174.900 -0.046 0.000 1.041 38 G CA 0.292 45.348 45.100 -0.073 0.000 0.807 38 G HN 0.468 nan 8.290 nan 0.000 0.502 39 E N -0.116 120.063 120.200 -0.035 0.000 2.232 39 E HA 0.489 4.840 4.350 0.003 0.000 0.264 39 E C -0.450 176.140 176.600 -0.017 0.000 0.973 39 E CA -1.059 55.327 56.400 -0.023 0.000 0.849 39 E CB 0.893 30.581 29.700 -0.019 0.000 1.198 39 E HN 0.207 nan 8.360 nan 0.000 0.407 40 D N 0.300 120.691 120.400 -0.015 0.000 2.382 40 D HA 0.076 4.718 4.640 0.003 0.000 0.240 40 D C 0.339 176.632 176.300 -0.012 0.000 1.146 40 D CA 0.086 54.078 54.000 -0.013 0.000 0.897 40 D CB 1.113 41.905 40.800 -0.012 0.000 1.197 40 D HN 0.234 nan 8.370 nan 0.000 0.432 41 V N -1.382 118.525 119.914 -0.012 0.000 3.166 41 V HA 0.155 4.277 4.120 0.003 0.000 0.332 41 V C 0.671 176.758 176.094 -0.012 0.000 1.434 41 V CA -0.276 62.017 62.300 -0.012 0.000 1.121 41 V CB 0.371 32.186 31.823 -0.015 0.000 1.062 41 V HN 0.463 nan 8.190 nan 0.000 0.489 42 D N 1.423 121.816 120.400 -0.011 0.000 2.323 42 D HA -0.050 4.592 4.640 0.003 0.000 0.209 42 D C 1.225 177.520 176.300 -0.009 0.000 0.973 42 D CA 1.454 55.449 54.000 -0.010 0.000 0.874 42 D CB 0.106 40.901 40.800 -0.009 0.000 0.930 42 D HN 0.680 nan 8.370 nan 0.000 0.521 43 T N -1.184 113.365 114.554 -0.009 0.000 3.483 43 T HA 0.468 4.820 4.350 0.003 0.000 0.258 43 T C 0.180 174.875 174.700 -0.008 0.000 1.013 43 T CA -0.706 61.389 62.100 -0.008 0.000 1.078 43 T CB -0.824 68.039 68.868 -0.008 0.000 1.111 43 T HN -0.040 nan 8.240 nan 0.000 0.538 44 I N 2.899 123.464 120.570 -0.008 0.000 2.440 44 I HA 0.512 4.683 4.170 0.003 0.000 0.294 44 I C 0.456 176.570 176.117 -0.006 0.000 0.995 44 I CA -0.242 61.053 61.300 -0.008 0.000 1.306 44 I CB 1.469 39.464 38.000 -0.008 0.000 1.407 44 I HN 0.560 nan 8.210 nan 0.000 0.501 45 S N 5.126 120.823 115.700 -0.005 0.000 2.599 45 S HA 0.670 5.142 4.470 0.003 0.000 0.287 45 S C -2.673 171.928 174.600 0.002 0.000 1.105 45 S CA -1.633 56.566 58.200 -0.002 0.000 0.899 45 S CB 1.256 64.453 63.200 -0.005 0.000 1.100 45 S HN 0.277 nan 8.310 nan 0.000 0.482 46 P HA 0.119 nan 4.420 nan 0.000 0.261 46 P C -0.550 176.760 177.300 0.016 0.000 1.173 46 P CA 0.282 63.392 63.100 0.016 0.000 0.760 46 P CB -0.064 31.647 31.700 0.018 0.000 0.783 47 T N 4.259 118.829 114.554 0.028 0.000 2.752 47 T HA 0.197 4.549 4.350 0.003 0.000 0.295 47 T C 0.809 175.530 174.700 0.034 0.000 0.923 47 T CA -0.166 61.950 62.100 0.026 0.000 1.112 47 T CB -0.084 68.812 68.868 0.047 0.000 0.884 47 T HN 0.235 nan 8.240 nan 0.000 0.525 48 L N 3.088 124.313 121.223 0.003 0.000 3.036 48 L HA 0.551 4.893 4.340 0.003 0.000 0.237 48 L C 1.223 178.070 176.870 -0.038 0.000 1.319 48 L CA -0.502 54.337 54.840 -0.001 0.000 1.112 48 L CB -0.608 41.441 42.059 -0.017 0.000 1.480 48 L HN 0.906 nan 8.230 nan 0.000 0.506 49 G N 0.181 108.967 108.800 -0.022 0.000 2.593 49 G HA2 0.217 4.179 3.960 0.003 0.000 0.103 49 G HA3 0.217 4.179 3.960 0.003 0.000 0.103 49 G C -1.619 173.294 174.900 0.021 0.000 1.103 49 G CA -0.338 44.707 45.100 -0.093 0.000 1.109 49 G HN -0.008 nan 8.290 nan 0.000 0.516 50 F N 0.589 120.535 119.950 -0.007 0.000 2.563 50 F HA 0.784 5.313 4.527 0.003 0.000 0.316 50 F C -0.751 174.990 175.800 -0.098 0.000 1.076 50 F CA -1.944 56.023 58.000 -0.056 0.000 0.921 50 F CB 1.953 40.873 39.000 -0.133 0.000 1.209 50 F HN 0.484 nan 8.300 nan 0.000 0.462 51 N N 4.208 123.036 118.700 0.214 0.000 2.569 51 N HA 0.414 5.156 4.740 0.003 0.000 0.254 51 N C -1.639 173.858 175.510 -0.022 0.000 1.004 51 N CA -0.325 52.776 53.050 0.084 0.000 0.904 51 N CB 0.909 39.411 38.487 0.025 0.000 1.165 51 N HN 0.749 nan 8.380 nan 0.000 0.513 52 I N 2.070 122.566 120.570 -0.124 0.000 2.385 52 I HA 0.295 4.467 4.170 0.003 0.000 0.294 52 I C 0.179 176.148 176.117 -0.247 0.000 0.988 52 I CA -0.533 60.513 61.300 -0.424 0.000 1.265 52 I CB 1.479 38.952 38.000 -0.878 0.000 1.388 52 I HN 0.275 nan 8.210 nan 0.000 0.480 53 K N 4.044 124.315 120.400 -0.214 0.000 2.545 53 K HA 0.410 4.732 4.320 0.003 0.000 0.252 53 K C -1.199 175.363 176.600 -0.063 0.000 0.948 53 K CA -0.516 55.716 56.287 -0.091 0.000 0.827 53 K CB 2.046 34.536 32.500 -0.017 0.000 1.128 53 K HN 0.517 nan 8.250 nan 0.000 0.429 54 T N 4.902 119.428 114.554 -0.047 0.000 2.743 54 T HA 0.483 4.835 4.350 0.003 0.000 0.292 54 T C -0.399 174.318 174.700 0.029 0.000 0.972 54 T CA -0.555 61.541 62.100 -0.006 0.000 0.967 54 T CB 0.195 69.053 68.868 -0.016 0.000 0.926 54 T HN 0.444 nan 8.240 nan 0.000 0.459 55 L N 0.682 121.945 121.223 0.067 0.000 2.656 55 L HA 0.792 5.134 4.340 0.003 0.000 0.252 55 L C -0.852 176.089 176.870 0.119 0.000 1.129 55 L CA -1.130 53.759 54.840 0.082 0.000 0.962 55 L CB 1.266 43.377 42.059 0.086 0.000 1.565 55 L HN 0.257 nan 8.230 nan 0.000 0.389 56 E N -0.650 119.625 120.200 0.126 0.000 2.234 56 E HA 0.459 4.810 4.350 0.003 0.000 0.266 56 E C -1.871 174.868 176.600 0.231 0.000 0.877 56 E CA -0.620 55.874 56.400 0.157 0.000 0.758 56 E CB 1.907 31.660 29.700 0.089 0.000 1.170 56 E HN 0.737 nan 8.360 nan 0.000 0.415 57 H N 2.836 122.012 119.070 0.178 0.000 2.840 57 H HA 0.297 4.855 4.556 0.003 0.000 0.340 57 H C -0.630 174.848 175.328 0.250 0.000 1.004 57 H CA -0.316 55.861 56.048 0.215 0.000 1.288 57 H CB 0.508 30.472 29.762 0.336 0.000 1.607 57 H HN 0.572 nan 8.280 nan 0.000 0.522 58 R N 3.527 123.923 120.500 -0.173 0.000 3.516 58 R HA -0.231 4.111 4.340 0.003 0.000 0.271 58 R C 0.964 177.126 176.300 -0.229 0.000 1.098 58 R CA 1.010 57.011 56.100 -0.166 0.000 0.732 58 R CB -1.923 28.326 30.300 -0.086 0.000 1.152 58 R HN 1.176 nan 8.270 nan 0.000 0.455 59 G N -1.395 107.304 108.800 -0.169 0.000 2.205 59 G HA2 -0.352 3.609 3.960 0.003 0.000 0.261 59 G HA3 -0.352 3.609 3.960 0.003 0.000 0.261 59 G C 0.097 174.831 174.900 -0.277 0.000 0.980 59 G CA 0.334 45.285 45.100 -0.248 0.000 0.632 59 G HN 0.295 nan 8.290 nan 0.000 0.533 60 F N 1.032 121.010 119.950 0.046 0.000 2.396 60 F HA 0.527 5.056 4.527 0.003 0.000 0.343 60 F C 0.887 176.734 175.800 0.078 0.000 1.104 60 F CA -0.525 57.512 58.000 0.062 0.000 1.161 60 F CB 1.386 40.437 39.000 0.084 0.000 1.146 60 F HN -0.010 nan 8.300 nan 0.000 0.522 61 K N 5.331 125.872 120.400 0.235 0.000 2.250 61 K HA 0.447 4.769 4.320 0.003 0.000 0.280 61 K C -1.234 175.465 176.600 0.165 0.000 1.098 61 K CA -0.184 56.200 56.287 0.162 0.000 0.916 61 K CB 0.049 32.613 32.500 0.107 0.000 1.209 61 K HN 0.645 nan 8.250 nan 0.000 0.461 62 L N 3.039 124.362 121.223 0.166 0.000 2.344 62 L HA 0.428 4.770 4.340 0.003 0.000 0.272 62 L C -0.116 176.823 176.870 0.115 0.000 1.035 62 L CA -1.153 53.771 54.840 0.140 0.000 0.807 62 L CB 1.319 43.467 42.059 0.148 0.000 1.237 62 L HN 0.558 nan 8.230 nan 0.000 0.442 63 N N 3.003 121.780 118.700 0.128 0.000 2.531 63 N HA 0.457 5.198 4.740 0.003 0.000 0.268 63 N C -1.004 174.616 175.510 0.183 0.000 1.023 63 N CA -0.246 52.882 53.050 0.130 0.000 0.896 63 N CB 1.928 40.556 38.487 0.234 0.000 1.233 63 N HN 0.450 nan 8.380 nan 0.000 0.512 64 I N 1.357 121.964 120.570 0.061 0.000 2.307 64 I HA 0.335 4.507 4.170 0.003 0.000 0.289 64 I C -0.531 175.578 176.117 -0.014 0.000 1.021 64 I CA -0.723 60.628 61.300 0.086 0.000 1.224 64 I CB 0.621 38.646 38.000 0.041 0.000 1.376 64 I HN 0.189 nan 8.210 nan 0.000 0.470 65 W N 5.149 126.392 121.300 -0.095 0.000 2.308 65 W HA 0.301 4.963 4.660 0.003 0.000 0.311 65 W C 0.040 176.487 176.519 -0.119 0.000 1.088 65 W CA -0.546 56.709 57.345 -0.150 0.000 1.309 65 W CB 0.566 29.891 29.460 -0.224 0.000 1.229 65 W HN 0.378 nan 8.180 nan 0.000 0.427 66 D N 3.041 123.483 120.400 0.070 0.000 2.329 66 D HA 0.423 5.065 4.640 0.003 0.000 0.232 66 D C -1.195 175.153 176.300 0.080 0.000 1.088 66 D CA -0.331 53.695 54.000 0.044 0.000 0.835 66 D CB 1.129 41.943 40.800 0.023 0.000 1.078 66 D HN 0.053 nan 8.370 nan 0.000 0.495 67 V N 3.436 123.383 119.914 0.056 0.000 2.459 67 V HA 0.652 4.774 4.120 0.003 0.000 0.295 67 V C 1.356 177.590 176.094 0.235 0.000 1.029 67 V CA -0.914 61.475 62.300 0.148 0.000 0.874 67 V CB 1.555 33.462 31.823 0.139 0.000 0.985 67 V HN 0.734 nan 8.190 nan 0.000 0.438 68 G N 2.744 111.712 108.800 0.281 0.000 2.287 68 G HA2 0.316 4.278 3.960 0.003 0.000 0.235 68 G HA3 0.316 4.278 3.960 0.003 0.000 0.235 68 G C 0.873 176.051 174.900 0.463 0.000 1.258 68 G CA 0.332 45.598 45.100 0.277 0.000 0.884 68 G HN 1.199 nan 8.290 nan 0.000 0.518 69 G N 1.363 110.376 108.800 0.355 0.000 3.502 69 G HA2 0.285 4.247 3.960 0.003 0.000 0.267 69 G HA3 0.285 4.247 3.960 0.003 0.000 0.267 69 G C 0.577 175.581 174.900 0.174 0.000 1.090 69 G CA -0.332 45.021 45.100 0.423 0.000 0.795 69 G HN 0.746 nan 8.290 nan 0.000 0.535 70 Q N -0.020 119.854 119.800 0.122 0.000 2.417 70 Q HA 0.365 4.707 4.340 0.003 0.000 0.241 70 Q C 0.885 176.883 176.000 -0.003 0.000 1.008 70 Q CA -0.363 55.472 55.803 0.054 0.000 0.901 70 Q CB 1.408 30.180 28.738 0.055 0.000 1.259 70 Q HN -0.050 nan 8.270 nan 0.000 0.489 71 K N 0.829 121.215 120.400 -0.024 0.000 2.059 71 K HA -0.268 4.054 4.320 0.003 0.000 0.212 71 K C 2.292 178.851 176.600 -0.068 0.000 1.050 71 K CA 2.077 58.325 56.287 -0.065 0.000 0.927 71 K CB -0.367 32.108 32.500 -0.042 0.000 0.714 71 K HN 0.640 nan 8.250 nan 0.000 0.447 72 S N -0.032 115.663 115.700 -0.009 0.000 2.383 72 S HA -0.101 4.371 4.470 0.003 0.000 0.229 72 S C 1.743 176.406 174.600 0.105 0.000 1.030 72 S CA 1.209 59.429 58.200 0.034 0.000 1.002 72 S CB -0.172 63.068 63.200 0.066 0.000 0.829 72 S HN 0.272 nan 8.310 nan 0.000 0.467 73 L N 0.327 121.622 121.223 0.120 0.000 2.179 73 L HA 0.128 4.470 4.340 0.003 0.000 0.208 73 L C 2.849 179.798 176.870 0.131 0.000 1.096 73 L CA 0.647 55.642 54.840 0.258 0.000 0.779 73 L CB -0.459 41.757 42.059 0.260 0.000 0.922 73 L HN 0.220 nan 8.230 nan 0.000 0.443 74 R N 0.273 120.620 120.500 -0.255 0.000 2.119 74 R HA -0.228 4.114 4.340 0.003 0.000 0.246 74 R C 2.578 178.522 176.300 -0.594 0.000 1.146 74 R CA 1.930 57.476 56.100 -0.923 0.000 0.962 74 R CB -0.400 29.370 30.300 -0.882 0.000 0.863 74 R HN 0.428 nan 8.270 nan 0.000 0.442 75 S N -0.550 114.940 115.700 -0.350 0.000 2.469 75 S HA -0.138 4.334 4.470 0.003 0.000 0.238 75 S C 1.363 175.789 174.600 -0.291 0.000 0.998 75 S CA 0.822 58.818 58.200 -0.339 0.000 0.957 75 S CB -0.158 62.770 63.200 -0.453 0.000 0.764 75 S HN 0.416 nan 8.310 nan 0.000 0.514 76 Y N -0.738 119.570 120.300 0.013 0.000 2.482 76 Y HA 0.278 4.830 4.550 0.003 0.000 0.270 76 Y C 1.553 177.560 175.900 0.179 0.000 1.152 76 Y CA -0.896 57.246 58.100 0.070 0.000 1.292 76 Y CB -0.436 38.117 38.460 0.155 0.000 1.070 76 Y HN 0.207 nan 8.280 nan 0.000 0.528 77 W N 1.717 123.123 121.300 0.177 0.000 2.290 77 W HA -0.280 4.381 4.660 0.002 0.000 0.311 77 W C 2.395 178.740 176.519 -0.291 0.000 1.238 77 W CA 2.040 59.504 57.345 0.198 0.000 1.255 77 W CB -0.897 28.753 29.460 0.316 0.000 1.145 77 W HN 0.232 nan 8.180 nan 0.000 0.506 78 R N 0.254 120.378 120.500 -0.626 0.000 2.316 78 R HA -0.024 4.318 4.340 0.003 0.000 0.202 78 R C 1.250 176.996 176.300 -0.924 0.000 1.029 78 R CA 1.308 56.352 56.100 -1.761 0.000 1.018 78 R CB -0.871 28.795 30.300 -1.055 0.000 0.888 78 R HN 0.108 nan 8.270 nan 0.000 0.471 79 N N 0.018 118.364 118.700 -0.590 0.000 2.461 79 N HA -0.061 4.681 4.740 0.003 0.000 0.188 79 N C -0.134 174.930 175.510 -0.743 0.000 1.134 79 N CA 0.747 53.440 53.050 -0.595 0.000 0.878 79 N CB 0.222 38.349 38.487 -0.600 0.000 0.972 79 N HN 0.379 nan 8.380 nan 0.000 0.456 80 Y N -1.598 118.603 120.300 -0.165 0.000 2.500 80 Y HA 0.262 4.814 4.550 0.003 0.000 0.246 80 Y C 1.210 177.085 175.900 -0.042 0.000 1.146 80 Y CA -0.708 57.273 58.100 -0.198 0.000 1.230 80 Y CB -0.078 38.259 38.460 -0.204 0.000 1.214 80 Y HN -0.131 nan 8.280 nan 0.000 0.526 81 F N 0.624 120.539 119.950 -0.058 0.000 2.134 81 F HA -0.099 4.431 4.527 0.004 0.000 0.299 81 F C 1.427 177.168 175.800 -0.098 0.000 1.097 81 F CA 0.602 58.566 58.000 -0.061 0.000 1.264 81 F CB -0.729 38.258 39.000 -0.021 0.000 1.001 81 F HN -0.050 nan 8.300 nan 0.000 0.479 82 E N 1.436 121.690 120.200 0.091 0.000 2.608 82 E HA -0.096 4.256 4.350 0.003 0.000 0.259 82 E C 1.069 177.644 176.600 -0.041 0.000 0.951 82 E CA 1.070 57.477 56.400 0.011 0.000 0.945 82 E CB 0.149 29.834 29.700 -0.024 0.000 0.916 82 E HN 0.425 nan 8.360 nan 0.000 0.477 83 S N 0.615 116.298 115.700 -0.028 0.000 3.587 83 S HA -0.187 4.285 4.470 0.003 0.000 0.337 83 S C 0.234 174.797 174.600 -0.060 0.000 1.119 83 S CA 1.145 59.322 58.200 -0.039 0.000 0.976 83 S CB -2.152 61.027 63.200 -0.035 0.000 0.922 83 S HN 0.407 nan 8.310 nan 0.000 0.503 84 T N 2.204 116.717 114.554 -0.067 0.000 2.761 84 T HA 0.278 4.630 4.350 0.003 0.000 0.296 84 T C 0.980 175.640 174.700 -0.066 0.000 0.934 84 T CA -0.288 61.761 62.100 -0.085 0.000 1.091 84 T CB 0.977 69.786 68.868 -0.098 0.000 0.896 84 T HN 0.284 nan 8.240 nan 0.000 0.515 85 D N 2.606 122.970 120.400 -0.059 0.000 2.183 85 D HA 0.091 4.733 4.640 0.003 0.000 0.205 85 D C 1.110 177.365 176.300 -0.074 0.000 0.962 85 D CA 0.648 54.612 54.000 -0.061 0.000 0.849 85 D CB 0.406 41.172 40.800 -0.057 0.000 0.978 85 D HN 0.661 nan 8.370 nan 0.000 0.488 86 G N 0.409 109.165 108.800 -0.074 0.000 2.719 86 G HA2 0.476 4.438 3.960 0.003 0.000 0.298 86 G HA3 0.476 4.438 3.960 0.003 0.000 0.298 86 G C -1.790 173.071 174.900 -0.065 0.000 1.411 86 G CA -0.547 44.509 45.100 -0.073 0.000 0.991 86 G HN 0.062 nan 8.290 nan 0.000 0.509 87 L N 2.269 123.454 121.223 -0.063 0.000 2.307 87 L HA 0.747 5.088 4.340 0.003 0.000 0.284 87 L C -0.587 176.271 176.870 -0.019 0.000 1.023 87 L CA -0.812 53.991 54.840 -0.061 0.000 0.810 87 L CB 1.207 43.199 42.059 -0.111 0.000 1.231 87 L HN 0.433 nan 8.230 nan 0.000 0.423 88 I N 5.350 125.913 120.570 -0.011 0.000 2.328 88 I HA 0.185 4.357 4.170 0.003 0.000 0.287 88 I C -0.926 175.230 176.117 0.065 0.000 1.012 88 I CA -0.377 60.920 61.300 -0.004 0.000 1.195 88 I CB 0.900 38.890 38.000 -0.016 0.000 1.350 88 I HN 0.661 nan 8.210 nan 0.000 0.464 89 W N 8.183 129.430 121.300 -0.088 0.000 2.316 89 W HA 0.523 5.185 4.660 0.005 0.000 0.308 89 W C -1.566 174.961 176.519 0.013 0.000 1.106 89 W CA -0.520 56.789 57.345 -0.059 0.000 1.262 89 W CB 1.477 30.893 29.460 -0.073 0.000 1.233 89 W HN 0.142 nan 8.180 nan 0.000 0.447 90 V N 7.435 127.015 119.914 -0.557 0.000 2.435 90 V HA 0.339 4.460 4.120 0.003 0.000 0.290 90 V C -0.015 175.819 176.094 -0.435 0.000 1.030 90 V CA -0.717 61.402 62.300 -0.303 0.000 0.881 90 V CB 1.355 33.075 31.823 -0.172 0.000 0.983 90 V HN 0.292 nan 8.190 nan 0.000 0.445 91 V N 2.953 122.777 119.914 -0.149 0.000 2.628 91 V HA 0.411 4.533 4.120 0.003 0.000 0.306 91 V C -0.274 175.804 176.094 -0.026 0.000 1.045 91 V CA -0.705 61.553 62.300 -0.070 0.000 0.905 91 V CB 2.138 33.998 31.823 0.062 0.000 0.997 91 V HN 0.871 nan 8.190 nan 0.000 0.436 92 D N 2.395 122.784 120.400 -0.018 0.000 2.422 92 D HA 0.158 4.800 4.640 0.003 0.000 0.227 92 D C 1.208 177.518 176.300 0.016 0.000 1.190 92 D CA 0.123 54.119 54.000 -0.005 0.000 0.905 92 D CB 1.240 42.038 40.800 -0.005 0.000 1.034 92 D HN 0.496 nan 8.370 nan 0.000 0.507 93 S N 2.372 118.083 115.700 0.019 0.000 2.440 93 S HA -0.169 4.303 4.470 0.003 0.000 0.240 93 S C 1.565 176.178 174.600 0.022 0.000 1.014 93 S CA 1.160 59.376 58.200 0.027 0.000 0.980 93 S CB 0.118 63.334 63.200 0.026 0.000 0.775 93 S HN 0.633 nan 8.310 nan 0.000 0.499 94 A N 0.383 123.213 122.820 0.016 0.000 2.423 94 A HA 0.202 4.523 4.320 0.003 0.000 0.246 94 A C 0.580 178.174 177.584 0.016 0.000 1.278 94 A CA -0.184 51.862 52.037 0.014 0.000 0.903 94 A CB 0.170 19.176 19.000 0.009 0.000 0.997 94 A HN 0.205 nan 8.150 nan 0.000 0.510 95 D N 1.035 121.448 120.400 0.021 0.000 2.736 95 D HA 0.101 4.743 4.640 0.003 0.000 0.293 95 D C 1.359 177.677 176.300 0.029 0.000 1.241 95 D CA -0.386 53.628 54.000 0.023 0.000 0.965 95 D CB 0.099 40.914 40.800 0.024 0.000 0.992 95 D HN 0.488 nan 8.370 nan 0.000 0.510 96 R N 0.790 121.305 120.500 0.025 0.000 2.249 96 R HA -0.199 4.143 4.340 0.003 0.000 0.230 96 R C 1.635 177.951 176.300 0.026 0.000 1.121 96 R CA 0.807 56.922 56.100 0.025 0.000 0.997 96 R CB -0.240 30.072 30.300 0.020 0.000 0.867 96 R HN 0.210 nan 8.270 nan 0.000 0.465 97 Q N 1.389 121.204 119.800 0.025 0.000 2.119 97 Q HA 0.000 4.342 4.340 0.003 0.000 0.201 97 Q C 0.587 176.604 176.000 0.030 0.000 0.972 97 Q CA 1.189 57.006 55.803 0.023 0.000 0.847 97 Q CB 0.299 29.049 28.738 0.020 0.000 0.903 97 Q HN 0.303 nan 8.270 nan 0.000 0.433 101 D N 1.005 121.439 120.400 0.057 0.000 2.178 101 D HA -0.101 4.540 4.640 0.003 0.000 0.201 101 D C 1.820 178.198 176.300 0.130 0.000 0.980 101 D CA 1.194 55.237 54.000 0.072 0.000 0.842 101 D CB -0.212 40.629 40.800 0.069 0.000 0.948 101 D HN 0.261 nan 8.370 nan 0.000 0.472 102 C N 0.416 119.820 119.300 0.173 0.000 2.453 102 C HA -0.099 4.363 4.460 0.003 0.000 0.277 102 C C 2.540 177.632 174.990 0.170 0.000 1.262 102 C CA 0.683 59.893 59.018 0.321 0.000 1.718 102 C CB -0.865 27.071 27.740 0.326 0.000 2.031 102 C HN 0.298 nan 8.230 nan 0.000 0.480 103 Q N 0.701 120.538 119.800 0.062 0.000 2.045 103 Q HA -0.226 4.116 4.340 0.003 0.000 0.206 103 Q C 2.459 178.402 176.000 -0.096 0.000 0.991 103 Q CA 1.877 57.652 55.803 -0.048 0.000 0.851 103 Q CB -0.432 28.286 28.738 -0.032 0.000 0.911 103 Q HN 0.691 nan 8.270 nan 0.000 0.418 104 R N -0.024 120.452 120.500 -0.040 0.000 2.080 104 R HA -0.142 4.199 4.340 0.003 0.000 0.236 104 R C 2.282 178.540 176.300 -0.070 0.000 1.137 104 R CA 1.548 57.620 56.100 -0.047 0.000 0.943 104 R CB -0.234 30.058 30.300 -0.012 0.000 0.846 104 R HN 0.343 nan 8.270 nan 0.000 0.431 105 E N 0.775 120.956 120.200 -0.031 0.000 2.097 105 E HA -0.224 4.128 4.350 0.003 0.000 0.196 105 E C 2.030 178.463 176.600 -0.279 0.000 1.000 105 E CA 1.002 57.391 56.400 -0.019 0.000 0.804 105 E CB -0.273 29.576 29.700 0.247 0.000 0.740 105 E HN 0.169 nan 8.360 nan 0.000 0.454 106 L N 1.466 122.340 121.223 -0.583 0.000 2.044 106 L HA -0.149 4.193 4.340 0.003 0.000 0.205 106 L C 2.158 178.758 176.870 -0.450 0.000 1.075 106 L CA 1.695 56.027 54.840 -0.847 0.000 0.747 106 L CB -0.554 40.877 42.059 -1.046 0.000 0.903 106 L HN -0.059 nan 8.230 nan 0.000 0.435 107 Q N -0.627 118.993 119.800 -0.300 0.000 2.124 107 Q HA -0.183 4.159 4.340 0.003 0.000 0.202 107 Q C 2.505 178.422 176.000 -0.140 0.000 0.977 107 Q CA 1.652 57.338 55.803 -0.195 0.000 0.850 107 Q CB -0.888 27.766 28.738 -0.140 0.000 0.901 107 Q HN 0.666 nan 8.270 nan 0.000 0.429 108 S N 0.383 116.013 115.700 -0.117 0.000 2.368 108 S HA -0.090 4.381 4.470 0.003 0.000 0.225 108 S C 1.993 176.562 174.600 -0.052 0.000 1.030 108 S CA 0.652 58.821 58.200 -0.052 0.000 0.999 108 S CB -0.128 63.066 63.200 -0.011 0.000 0.844 108 S HN 0.351 nan 8.310 nan 0.000 0.459 109 L N 0.912 122.061 121.223 -0.123 0.000 2.131 109 L HA -0.018 4.324 4.340 0.003 0.000 0.210 109 L C 2.138 178.881 176.870 -0.211 0.000 1.092 109 L CA 0.989 55.719 54.840 -0.182 0.000 0.759 109 L CB -0.477 41.416 42.059 -0.276 0.000 0.903 109 L HN 0.392 nan 8.230 nan 0.000 0.435 110 L N -0.295 120.817 121.223 -0.184 0.000 2.551 110 L HA -0.075 4.267 4.340 0.003 0.000 0.228 110 L C 1.840 178.748 176.870 0.064 0.000 1.153 110 L CA 0.329 55.128 54.840 -0.068 0.000 0.851 110 L CB -0.386 41.639 42.059 -0.056 0.000 0.959 110 L HN 0.251 nan 8.230 nan 0.000 0.451 111 V N -5.287 114.630 119.914 0.006 0.000 3.578 111 V HA 0.202 4.324 4.120 0.003 0.000 0.290 111 V C 0.886 176.996 176.094 0.027 0.000 1.376 111 V CA -0.336 61.977 62.300 0.022 0.000 1.083 111 V CB -0.151 31.677 31.823 0.009 0.000 0.911 111 V HN 0.064 nan 8.190 nan 0.000 0.433 112 E N 2.419 122.626 120.200 0.013 0.000 2.415 112 E HA 0.014 4.366 4.350 0.003 0.000 0.263 112 E C 1.152 177.772 176.600 0.034 0.000 0.995 112 E CA 0.247 56.669 56.400 0.037 0.000 0.915 112 E CB 1.089 30.758 29.700 -0.051 0.000 0.951 112 E HN 0.495 nan 8.360 nan 0.000 0.449 113 E N 3.988 124.224 120.200 0.060 0.000 2.285 113 E HA -0.115 4.236 4.350 0.003 0.000 0.194 113 E C 0.790 177.415 176.600 0.041 0.000 0.997 113 E CA 0.591 57.015 56.400 0.040 0.000 0.845 113 E CB 0.226 29.947 29.700 0.035 0.000 0.782 113 E HN 0.344 nan 8.360 nan 0.000 0.491 114 R N -0.189 120.356 120.500 0.076 0.000 2.310 114 R HA 0.211 4.553 4.340 0.003 0.000 0.202 114 R C 1.627 177.934 176.300 0.012 0.000 0.933 114 R CA 0.045 56.190 56.100 0.075 0.000 1.054 114 R CB 0.328 30.729 30.300 0.168 0.000 0.985 114 R HN 0.149 nan 8.270 nan 0.000 0.489 115 L N -0.147 121.049 121.223 -0.045 0.000 2.766 115 L HA 0.331 4.673 4.340 0.003 0.000 0.242 115 L C 0.562 177.468 176.870 0.061 0.000 1.136 115 L CA -0.486 54.297 54.840 -0.095 0.000 0.933 115 L CB 0.487 42.364 42.059 -0.304 0.000 1.241 115 L HN 0.022 nan 8.230 nan 0.000 0.522 116 A N 0.150 123.006 122.820 0.060 0.000 2.555 116 A HA 0.337 4.659 4.320 0.003 0.000 0.233 116 A C 1.560 179.139 177.584 -0.009 0.000 1.060 116 A CA 0.763 52.818 52.037 0.029 0.000 0.759 116 A CB -0.288 18.691 19.000 -0.036 0.000 0.995 116 A HN 0.594 nan 8.150 nan 0.000 0.506 117 G N 0.013 108.748 108.800 -0.108 0.000 2.200 117 G HA2 0.083 4.045 3.960 0.003 0.000 0.267 117 G HA3 0.083 4.045 3.960 0.003 0.000 0.267 117 G C 0.620 175.507 174.900 -0.022 0.000 0.993 117 G CA 0.968 46.009 45.100 -0.098 0.000 0.701 117 G HN 2.174 nan 8.290 nan 0.000 0.524 118 A N -0.623 122.254 122.820 0.096 0.000 2.304 118 A HA 0.732 5.054 4.320 0.003 0.000 0.271 118 A C 0.681 178.312 177.584 0.077 0.000 1.091 118 A CA 0.758 52.817 52.037 0.038 0.000 0.812 118 A CB 0.599 19.589 19.000 -0.017 0.000 1.056 118 A HN 0.625 nan 8.150 nan 0.000 0.489 119 T N 1.695 116.253 114.554 0.007 0.000 2.806 119 T HA 0.424 4.776 4.350 0.003 0.000 0.290 119 T C -0.365 174.393 174.700 0.097 0.000 0.966 119 T CA -0.036 62.101 62.100 0.061 0.000 1.060 119 T CB 0.596 69.435 68.868 -0.049 0.000 0.927 119 T HN 0.516 nan 8.240 nan 0.000 0.485 120 L N 5.168 126.515 121.223 0.207 0.000 2.275 120 L HA 0.709 5.051 4.340 0.003 0.000 0.288 120 L C -1.096 175.950 176.870 0.292 0.000 1.046 120 L CA -0.742 54.195 54.840 0.162 0.000 0.805 120 L CB 0.842 42.936 42.059 0.059 0.000 1.193 120 L HN 0.524 nan 8.230 nan 0.000 0.426 121 L N 6.300 127.626 121.223 0.171 0.000 2.341 121 L HA 0.669 5.011 4.340 0.003 0.000 0.278 121 L C -1.206 175.638 176.870 -0.044 0.000 1.005 121 L CA -0.129 54.758 54.840 0.079 0.000 0.818 121 L CB 1.520 43.585 42.059 0.010 0.000 1.259 121 L HN 0.571 nan 8.230 nan 0.000 0.418 122 I N 5.674 126.209 120.570 -0.059 0.000 2.355 122 I HA 0.343 4.515 4.170 0.003 0.000 0.288 122 I C -0.906 175.185 176.117 -0.043 0.000 0.999 122 I CA 0.011 61.323 61.300 0.020 0.000 1.163 122 I CB 1.105 39.165 38.000 0.100 0.000 1.316 122 I HN 0.354 nan 8.210 nan 0.000 0.454 123 F N 5.171 125.147 119.950 0.043 0.000 2.371 123 F HA 0.527 5.056 4.527 0.003 0.000 0.363 123 F C 0.759 176.558 175.800 -0.002 0.000 1.122 123 F CA -1.110 56.893 58.000 0.004 0.000 1.129 123 F CB 1.193 40.174 39.000 -0.031 0.000 1.173 123 F HN 0.512 nan 8.300 nan 0.000 0.489 124 A N 4.353 127.312 122.820 0.232 0.000 2.805 124 A HA 0.239 4.561 4.320 0.003 0.000 0.301 124 A C 0.377 178.013 177.584 0.087 0.000 1.557 124 A CA -0.357 51.756 52.037 0.127 0.000 1.254 124 A CB -0.849 18.210 19.000 0.099 0.000 1.114 124 A HN 0.674 nan 8.150 nan 0.000 0.553 125 N N 1.263 119.993 118.700 0.050 0.000 2.445 125 N HA 0.231 4.973 4.740 0.003 0.000 0.264 125 N C 0.167 175.668 175.510 -0.014 0.000 1.227 125 N CA 0.133 53.175 53.050 -0.013 0.000 0.963 125 N CB 0.230 38.683 38.487 -0.057 0.000 1.188 125 N HN 0.513 nan 8.380 nan 0.000 0.491 126 K N -0.104 120.277 120.400 -0.032 0.000 3.251 126 K HA -0.179 4.142 4.320 0.003 0.000 0.282 126 K C 0.152 176.747 176.600 -0.008 0.000 1.201 126 K CA 0.199 56.473 56.287 -0.021 0.000 0.827 126 K CB -0.989 31.502 32.500 -0.015 0.000 1.286 126 K HN 0.602 nan 8.250 nan 0.000 0.503 127 Q N 0.786 120.583 119.800 -0.006 0.000 2.291 127 Q HA -0.151 4.191 4.340 0.003 0.000 0.206 127 Q C 1.453 177.454 176.000 0.001 0.000 0.976 127 Q CA 1.888 57.693 55.803 0.004 0.000 0.875 127 Q CB -0.097 28.647 28.738 0.010 0.000 0.927 127 Q HN 0.627 nan 8.270 nan 0.000 0.450 128 D N -0.564 119.832 120.400 -0.006 0.000 2.378 128 D HA -0.091 4.550 4.640 0.003 0.000 0.227 128 D C 0.396 176.694 176.300 -0.003 0.000 1.012 128 D CA 0.133 54.130 54.000 -0.005 0.000 0.905 128 D CB -0.122 40.673 40.800 -0.010 0.000 0.895 128 D HN 0.182 nan 8.370 nan 0.000 0.532 129 L N 0.839 122.061 121.223 -0.002 0.000 2.292 129 L HA 0.197 4.539 4.340 0.003 0.000 0.284 129 L C -1.083 175.789 176.870 0.003 0.000 1.065 129 L CA -1.913 52.927 54.840 0.000 0.000 0.806 129 L CB 1.502 43.561 42.059 -0.000 0.000 1.175 129 L HN -0.309 nan 8.230 nan 0.000 0.431 130 P HA -0.188 nan 4.420 nan 0.000 0.216 130 P C 0.943 178.247 177.300 0.006 0.000 1.167 130 P CA 1.187 64.290 63.100 0.005 0.000 0.914 130 P CB 0.142 31.845 31.700 0.004 0.000 0.793 131 G N -1.287 107.517 108.800 0.007 0.000 3.639 131 G HA2 0.394 4.356 3.960 0.003 0.000 0.279 131 G HA3 0.394 4.356 3.960 0.003 0.000 0.279 131 G C 0.014 174.920 174.900 0.011 0.000 1.312 131 G CA 0.077 45.182 45.100 0.008 0.000 1.355 131 G HN 0.434 nan 8.290 nan 0.000 0.595 132 A N 0.754 123.580 122.820 0.011 0.000 2.320 132 A HA 0.654 4.976 4.320 0.003 0.000 0.287 132 A C 0.433 178.028 177.584 0.017 0.000 1.181 132 A CA -0.525 51.520 52.037 0.014 0.000 0.831 132 A CB 0.417 19.425 19.000 0.013 0.000 1.102 132 A HN 0.419 nan 8.150 nan 0.000 0.513 133 L N 2.700 123.935 121.223 0.020 0.000 2.456 133 L HA 0.224 4.565 4.340 0.003 0.000 0.272 133 L C 1.383 178.268 176.870 0.025 0.000 1.189 133 L CA -0.303 54.550 54.840 0.022 0.000 0.846 133 L CB 0.219 42.292 42.059 0.024 0.000 1.111 133 L HN 0.891 nan 8.230 nan 0.000 0.475 137 A N 1.888 124.721 122.820 0.023 0.000 1.908 137 A HA 0.016 4.338 4.320 0.003 0.000 0.218 137 A C 2.011 179.605 177.584 0.017 0.000 1.181 137 A CA 1.334 53.382 52.037 0.018 0.000 0.627 137 A CB -0.699 18.313 19.000 0.019 0.000 0.818 137 A HN 0.294 nan 8.150 nan 0.000 0.445 138 I N -0.732 119.852 120.570 0.024 0.000 2.353 138 I HA -0.244 3.928 4.170 0.003 0.000 0.248 138 I C 2.769 178.888 176.117 0.004 0.000 1.119 138 I CA 1.691 63.007 61.300 0.027 0.000 1.417 138 I CB -0.630 37.398 38.000 0.046 0.000 1.078 138 I HN 0.592 nan 8.210 nan 0.000 0.421 139 Q N 1.456 121.259 119.800 0.005 0.000 2.061 139 Q HA -0.264 4.077 4.340 0.003 0.000 0.204 139 Q C 2.165 178.133 176.000 -0.053 0.000 0.984 139 Q CA 1.916 57.703 55.803 -0.027 0.000 0.846 139 Q CB -0.058 28.701 28.738 0.034 0.000 0.902 139 Q HN 0.411 nan 8.270 nan 0.000 0.421 140 E N -0.509 119.680 120.200 -0.019 0.000 2.047 140 E HA -0.194 4.158 4.350 0.003 0.000 0.191 140 E C 1.945 178.527 176.600 -0.031 0.000 0.987 140 E CA 0.898 57.286 56.400 -0.021 0.000 0.799 140 E CB -0.178 29.520 29.700 -0.003 0.000 0.752 140 E HN 0.519 nan 8.360 nan 0.000 0.449 141 A N 0.984 123.793 122.820 -0.018 0.000 1.948 141 A HA -0.162 4.160 4.320 0.003 0.000 0.220 141 A C 2.002 179.568 177.584 -0.030 0.000 1.177 141 A CA 1.211 53.241 52.037 -0.012 0.000 0.636 141 A CB -0.466 18.539 19.000 0.009 0.000 0.815 141 A HN 0.241 nan 8.150 nan 0.000 0.449 142 L N -0.781 120.409 121.223 -0.056 0.000 2.653 142 L HA 0.125 4.466 4.340 0.003 0.000 0.231 142 L C -0.352 176.424 176.870 -0.158 0.000 1.153 142 L CA -0.100 54.681 54.840 -0.098 0.000 0.933 142 L CB -0.541 41.456 42.059 -0.103 0.000 1.175 142 L HN 0.438 nan 8.230 nan 0.000 0.473 143 E N 0.475 120.596 120.200 -0.132 0.000 2.197 143 E HA -0.243 4.109 4.350 0.003 0.000 0.184 143 E C 0.854 177.309 176.600 -0.242 0.000 1.439 143 E CA 0.004 56.318 56.400 -0.142 0.000 0.688 143 E CB -1.409 28.227 29.700 -0.107 0.000 1.090 143 E HN 0.546 nan 8.360 nan 0.000 0.341 144 L N 0.261 121.268 121.223 -0.360 0.000 2.270 144 L HA -0.078 4.263 4.340 0.003 0.000 0.210 144 L C 1.909 178.472 176.870 -0.512 0.000 1.104 144 L CA 0.575 54.975 54.840 -0.734 0.000 0.804 144 L CB -0.117 41.193 42.059 -1.248 0.000 0.937 144 L HN 0.209 nan 8.230 nan 0.000 0.450 145 D N 0.021 120.338 120.400 -0.139 0.000 2.263 145 D HA -0.142 4.500 4.640 0.003 0.000 0.208 145 D C 2.173 178.527 176.300 0.091 0.000 0.971 145 D CA 1.606 55.678 54.000 0.121 0.000 0.867 145 D CB 0.084 40.942 40.800 0.096 0.000 0.929 145 D HN 0.337 nan 8.370 nan 0.000 0.492 146 S N -0.216 115.478 115.700 -0.011 0.000 2.603 146 S HA 0.053 4.525 4.470 0.003 0.000 0.220 146 S C 0.842 175.448 174.600 0.010 0.000 0.967 146 S CA -0.332 57.867 58.200 -0.000 0.000 0.920 146 S CB -0.288 62.891 63.200 -0.035 0.000 0.773 146 S HN 0.073 nan 8.310 nan 0.000 0.529 147 I N 2.498 123.075 120.570 0.011 0.000 2.291 147 I HA 0.404 4.576 4.170 0.003 0.000 0.292 147 I C 1.114 177.369 176.117 0.230 0.000 1.064 147 I CA -0.546 60.786 61.300 0.053 0.000 1.269 147 I CB 0.898 38.818 38.000 -0.134 0.000 1.418 147 I HN 0.030 nan 8.210 nan 0.000 0.485 148 R N 2.324 122.916 120.500 0.154 0.000 2.394 148 R HA 0.077 4.419 4.340 0.003 0.000 0.220 148 R C 1.986 178.338 176.300 0.086 0.000 0.887 148 R CA 0.507 56.693 56.100 0.144 0.000 1.034 148 R CB -0.063 30.290 30.300 0.088 0.000 1.179 148 R HN 0.656 nan 8.270 nan 0.000 0.561 149 S N -0.241 115.481 115.700 0.037 0.000 2.399 149 S HA -0.068 4.404 4.470 0.003 0.000 0.231 149 S C 0.323 174.698 174.600 -0.375 0.000 1.022 149 S CA 0.885 58.985 58.200 -0.165 0.000 0.983 149 S CB -0.248 62.844 63.200 -0.179 0.000 0.803 149 S HN 0.333 nan 8.310 nan 0.000 0.480 150 H N -0.986 118.140 119.070 0.094 0.000 2.894 150 H HA 0.556 5.114 4.556 0.002 0.000 0.368 150 H C -0.753 174.751 175.328 0.293 0.000 1.181 150 H CA -0.909 55.199 56.048 0.099 0.000 1.146 150 H CB 0.803 30.614 29.762 0.081 0.000 1.839 150 H HN 0.238 nan 8.280 nan 0.000 0.557 151 H N 1.173 120.418 119.070 0.291 0.000 2.582 151 H HA 0.147 4.704 4.556 0.002 0.000 0.345 151 H C -0.396 175.189 175.328 0.428 0.000 1.104 151 H CA -0.517 55.689 56.048 0.262 0.000 1.390 151 H CB 1.176 31.058 29.762 0.201 0.000 1.461 151 H HN 0.540 nan 8.280 nan 0.000 0.551 152 W N 2.278 123.768 121.300 0.318 0.000 3.038 152 W HA 0.657 5.316 4.660 -0.002 0.000 0.347 152 W C -1.756 174.674 176.519 -0.148 0.000 1.219 152 W CA -1.027 56.407 57.345 0.149 0.000 1.142 152 W CB 2.068 31.554 29.460 0.044 0.000 1.484 152 W HN 0.479 nan 8.180 nan 0.000 0.586 153 R N 2.154 122.667 120.500 0.022 0.000 2.633 153 R HA 0.394 4.736 4.340 0.003 0.000 0.256 153 R C -2.076 174.170 176.300 -0.091 0.000 1.131 153 R CA -0.598 55.245 56.100 -0.429 0.000 0.994 153 R CB 2.585 31.958 30.300 -1.544 0.000 1.261 153 R HN 0.750 nan 8.270 nan 0.000 0.446 154 I N 2.685 123.303 120.570 0.079 0.000 2.488 154 I HA 0.401 4.573 4.170 0.003 0.000 0.299 154 I C -1.167 174.933 176.117 -0.030 0.000 0.984 154 I CA -0.328 61.008 61.300 0.061 0.000 1.250 154 I CB 1.584 39.669 38.000 0.143 0.000 1.389 154 I HN 0.739 nan 8.210 nan 0.000 0.488 155 Q N 4.906 124.716 119.800 0.017 0.000 2.263 155 Q HA 0.524 4.866 4.340 0.003 0.000 0.262 155 Q C -1.089 175.023 176.000 0.187 0.000 0.984 155 Q CA -0.533 55.318 55.803 0.080 0.000 0.813 155 Q CB 1.924 30.716 28.738 0.089 0.000 1.299 155 Q HN 0.830 nan 8.270 nan 0.000 0.428 156 G N 1.563 110.441 108.800 0.130 0.000 2.476 156 G HA2 0.605 4.567 3.960 0.003 0.000 0.269 156 G HA3 0.605 4.567 3.960 0.003 0.000 0.269 156 G C -0.139 174.825 174.900 0.107 0.000 1.195 156 G CA 0.277 45.444 45.100 0.112 0.000 0.843 156 G HN 1.306 nan 8.290 nan 0.000 0.545 157 C N -1.710 117.620 119.300 0.049 0.000 3.260 157 C HA 0.851 5.312 4.460 0.003 0.000 0.366 157 C C -0.532 174.423 174.990 -0.058 0.000 1.537 157 C CA -0.910 58.095 59.018 -0.021 0.000 1.160 157 C CB 1.305 28.973 27.740 -0.120 0.000 1.760 157 C HN 0.915 nan 8.230 nan 0.000 0.432 158 S N -0.538 115.110 115.700 -0.086 0.000 2.737 158 S HA 0.641 5.112 4.470 0.003 0.000 0.269 158 S C 0.565 175.108 174.600 -0.096 0.000 1.150 158 S CA 0.381 58.536 58.200 -0.075 0.000 1.077 158 S CB 1.146 64.323 63.200 -0.039 0.000 1.075 158 S HN 1.841 nan 8.310 nan 0.000 0.476 159 A N 3.690 126.440 122.820 -0.116 0.000 1.972 159 A HA -0.038 4.284 4.320 0.003 0.000 0.219 159 A C 2.118 179.665 177.584 -0.060 0.000 1.169 159 A CA 2.081 54.053 52.037 -0.108 0.000 0.635 159 A CB -0.937 17.997 19.000 -0.110 0.000 0.810 159 A HN 1.353 nan 8.150 nan 0.000 0.446 160 V N -1.725 118.160 119.914 -0.048 0.000 2.307 160 V HA -0.167 3.954 4.120 0.003 0.000 0.245 160 V C 2.426 178.506 176.094 -0.024 0.000 1.045 160 V CA 2.621 64.903 62.300 -0.031 0.000 1.024 160 V CB -1.931 29.877 31.823 -0.025 0.000 0.651 160 V HN 0.671 nan 8.190 nan 0.000 0.449 161 T N -2.804 111.736 114.554 -0.024 0.000 3.067 161 T HA 0.363 4.715 4.350 0.003 0.000 0.257 161 T C 1.757 176.449 174.700 -0.014 0.000 1.105 161 T CA 1.177 63.268 62.100 -0.015 0.000 1.104 161 T CB 0.132 68.993 68.868 -0.011 0.000 0.925 161 T HN 1.800 nan 8.240 nan 0.000 0.498 162 G N 0.950 109.736 108.800 -0.023 0.000 2.157 162 G HA2 -0.249 3.713 3.960 0.003 0.000 0.248 162 G HA3 -0.249 3.713 3.960 0.003 0.000 0.248 162 G C -0.190 174.705 174.900 -0.009 0.000 0.979 162 G CA 0.147 45.238 45.100 -0.016 0.000 0.650 162 G HN 0.789 nan 8.290 nan 0.000 0.529 163 E N 1.158 121.348 120.200 -0.016 0.000 2.366 163 E HA 0.396 4.748 4.350 0.003 0.000 0.266 163 E C 0.705 177.305 176.600 -0.001 0.000 1.015 163 E CA 0.220 56.620 56.400 -0.001 0.000 0.906 163 E CB 0.136 29.836 29.700 0.000 0.000 0.979 163 E HN 0.259 nan 8.360 nan 0.000 0.443 164 D N 3.274 123.696 120.400 0.037 0.000 2.751 164 D HA -0.233 4.409 4.640 0.003 0.000 0.233 164 D C 0.568 176.925 176.300 0.095 0.000 1.149 164 D CA 0.551 54.596 54.000 0.076 0.000 0.682 164 D CB -0.666 40.183 40.800 0.081 0.000 1.068 164 D HN 0.538 nan 8.370 nan 0.000 0.429 165 L N -0.577 120.678 121.223 0.052 0.000 2.145 165 L HA 0.001 4.342 4.340 0.003 0.000 0.201 165 L C 2.727 179.740 176.870 0.238 0.000 1.075 165 L CA 0.360 55.215 54.840 0.026 0.000 0.773 165 L CB -0.218 41.812 42.059 -0.048 0.000 0.936 165 L HN 0.141 nan 8.230 nan 0.000 0.451 166 L N 0.055 121.422 121.223 0.239 0.000 2.083 166 L HA -0.140 4.202 4.340 0.003 0.000 0.209 166 L C -0.264 176.765 176.870 0.266 0.000 1.083 166 L CA 1.254 56.270 54.840 0.293 0.000 0.752 166 L CB -1.798 40.447 42.059 0.310 0.000 0.899 166 L HN 0.189 nan 8.230 nan 0.000 0.433 167 P HA -0.156 nan 4.420 nan 0.000 0.217 167 P C 1.520 178.955 177.300 0.226 0.000 1.148 167 P CA 1.812 65.032 63.100 0.200 0.000 0.828 167 P CB -0.139 31.654 31.700 0.155 0.000 0.783 168 G N -0.483 108.477 108.800 0.268 0.000 2.404 168 G HA2 -0.131 3.831 3.960 0.003 0.000 0.213 168 G HA3 -0.131 3.831 3.960 0.003 0.000 0.213 168 G C 1.481 176.485 174.900 0.174 0.000 1.189 168 G CA 0.220 45.426 45.100 0.176 0.000 0.796 168 G HN 0.158 nan 8.290 nan 0.000 0.532 169 I N 1.426 122.099 120.570 0.171 0.000 2.315 169 I HA -0.103 4.069 4.170 0.003 0.000 0.248 169 I C 2.081 178.263 176.117 0.108 0.000 1.117 169 I CA 1.226 62.554 61.300 0.047 0.000 1.404 169 I CB -0.556 37.357 38.000 -0.144 0.000 1.071 169 I HN 0.087 nan 8.210 nan 0.000 0.419 170 D N 0.174 120.704 120.400 0.217 0.000 2.117 170 D HA -0.228 4.414 4.640 0.003 0.000 0.197 170 D C 1.785 178.168 176.300 0.138 0.000 0.987 170 D CA 1.144 55.276 54.000 0.221 0.000 0.829 170 D CB -0.353 40.599 40.800 0.253 0.000 0.961 170 D HN 0.474 nan 8.370 nan 0.000 0.460 171 W N 1.630 122.943 121.300 0.023 0.000 2.354 171 W HA -0.186 4.476 4.660 0.003 0.000 0.315 171 W C 2.135 178.626 176.519 -0.046 0.000 1.206 171 W CA 1.097 58.434 57.345 -0.013 0.000 1.290 171 W CB -0.702 28.741 29.460 -0.029 0.000 1.152 171 W HN -0.006 nan 8.180 nan 0.000 0.489 172 L N 1.011 122.145 121.223 -0.148 0.000 2.013 172 L HA -0.240 4.102 4.340 0.003 0.000 0.212 172 L C 2.427 178.998 176.870 -0.499 0.000 1.073 172 L CA 2.227 56.786 54.840 -0.468 0.000 0.753 172 L CB -1.196 40.814 42.059 -0.082 0.000 0.890 172 L HN 0.190 nan 8.230 nan 0.000 0.432 173 L N -0.668 120.345 121.223 -0.350 0.000 2.012 173 L HA -0.236 4.106 4.340 0.003 0.000 0.210 173 L C 2.335 178.902 176.870 -0.505 0.000 1.073 173 L CA 1.652 56.186 54.840 -0.510 0.000 0.748 173 L CB -0.879 40.898 42.059 -0.469 0.000 0.891 173 L HN 0.364 nan 8.230 nan 0.000 0.431 174 D N -0.434 119.765 120.400 -0.334 0.000 2.144 174 D HA -0.209 4.433 4.640 0.003 0.000 0.200 174 D C 1.829 177.939 176.300 -0.315 0.000 0.978 174 D CA 1.103 54.969 54.000 -0.223 0.000 0.833 174 D CB -0.212 40.511 40.800 -0.128 0.000 0.961 174 D HN 0.325 nan 8.370 nan 0.000 0.470 175 D N 0.720 120.774 120.400 -0.576 0.000 2.097 175 D HA -0.109 4.532 4.640 0.003 0.000 0.195 175 D C 2.322 178.449 176.300 -0.288 0.000 0.989 175 D CA 0.566 54.257 54.000 -0.515 0.000 0.827 175 D CB 0.042 40.285 40.800 -0.928 0.000 0.966 175 D HN 0.170 nan 8.370 nan 0.000 0.456 176 I N 0.412 120.788 120.570 -0.323 0.000 2.208 176 I HA -0.240 3.932 4.170 0.003 0.000 0.245 176 I C 2.656 178.688 176.117 -0.141 0.000 1.097 176 I CA 0.778 61.951 61.300 -0.211 0.000 1.363 176 I CB -0.526 37.335 38.000 -0.232 0.000 1.051 176 I HN -0.007 nan 8.210 nan 0.000 0.413 177 S N 0.633 116.243 115.700 -0.150 0.000 2.399 177 S HA -0.159 4.313 4.470 0.003 0.000 0.231 177 S C 2.194 176.787 174.600 -0.011 0.000 1.022 177 S CA 1.700 59.882 58.200 -0.030 0.000 0.983 177 S CB -0.271 62.974 63.200 0.076 0.000 0.803 177 S HN 0.620 nan 8.310 nan 0.000 0.480 178 S N 1.064 116.739 115.700 -0.042 0.000 2.481 178 S HA 0.003 4.475 4.470 0.003 0.000 0.231 178 S C 0.821 175.417 174.600 -0.006 0.000 0.996 178 S CA -0.196 57.993 58.200 -0.018 0.000 0.942 178 S CB -0.301 62.881 63.200 -0.030 0.000 0.768 178 S HN 0.724 nan 8.310 nan 0.000 0.520 179 R N 0.000 120.490 120.500 -0.017 0.000 2.786 179 R HA 0.000 4.342 4.340 0.003 0.000 0.208 179 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 179 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 179 R HN 0.000 nan 8.270 nan 0.000 0.535