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 3l4b_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKVIIIGGET TAYYLARSML SRKYGVVIIN KDRELCEEFA KKLKATIIHG DATA SEQUENCE DGSHKEILRD AEVSKNDVVV ILTPRDEVNL FIAQLVMKDF GVKRVVSLVN DATA SEQUENCE DPGNMEIFKK MGITTVLNLT TLITNTVEAL IFPDEFSSII PLEQGIEFLS DATA SEQUENCE VNVEEDSPVV GKKLKDLPLP RDSIIAAIVR GGVLVVPRGD TEILSGDKLY DATA SEQUENCE VIVSAEAKET VEETLL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.630 32.600 0.051 0.000 1.302 2 K N 1.382 121.798 120.400 0.026 0.000 2.340 2 K HA 0.933 5.261 4.320 0.015 0.000 0.244 2 K C -1.026 175.559 176.600 -0.025 0.000 0.973 2 K CA -1.073 55.226 56.287 0.020 0.000 0.828 2 K CB 2.932 35.443 32.500 0.018 0.000 1.226 2 K HN 0.695 nan 8.250 nan 0.000 0.437 3 V N 2.761 122.645 119.914 -0.050 0.000 2.334 3 V HA 0.148 4.277 4.120 0.015 0.000 0.267 3 V C -0.088 175.971 176.094 -0.058 0.000 1.040 3 V CA -0.667 61.575 62.300 -0.097 0.000 0.866 3 V CB 0.759 32.475 31.823 -0.177 0.000 1.019 3 V HN 0.484 nan 8.190 nan 0.000 0.468 4 I N 5.582 126.121 120.570 -0.051 0.000 2.308 4 I HA 0.223 4.402 4.170 0.015 0.000 0.293 4 I C 0.388 176.487 176.117 -0.029 0.000 1.078 4 I CA -0.342 60.935 61.300 -0.038 0.000 1.292 4 I CB 0.425 38.394 38.000 -0.051 0.000 1.423 4 I HN 0.516 nan 8.210 nan 0.000 0.493 5 I N 5.650 126.212 120.570 -0.013 0.000 2.322 5 I HA 0.252 4.431 4.170 0.015 0.000 0.292 5 I C 0.566 176.704 176.117 0.034 0.000 1.060 5 I CA -0.449 60.856 61.300 0.007 0.000 1.309 5 I CB 0.351 38.356 38.000 0.009 0.000 1.415 5 I HN 0.555 nan 8.210 nan 0.000 0.492 6 I N 4.857 125.445 120.570 0.031 0.000 2.243 6 I HA 0.669 4.848 4.170 0.015 0.000 0.289 6 I C 1.104 177.257 176.117 0.061 0.000 1.140 6 I CA -0.244 61.079 61.300 0.039 0.000 1.289 6 I CB -0.841 37.172 38.000 0.023 0.000 1.498 6 I HN 1.175 nan 8.210 nan 0.000 0.561 7 G N 2.450 111.301 108.800 0.085 0.000 2.825 7 G HA2 0.302 4.271 3.960 0.015 0.000 0.686 7 G HA3 0.302 4.271 3.960 0.015 0.000 0.686 7 G C 0.373 175.333 174.900 0.099 0.000 1.362 7 G CA -0.054 45.102 45.100 0.093 0.000 0.975 7 G HN 1.951 nan 8.290 nan 0.000 0.594 8 G N -0.398 108.472 108.800 0.115 0.000 3.829 8 G HA2 0.690 4.659 3.960 0.015 0.000 0.226 8 G HA3 0.690 4.659 3.960 0.015 0.000 0.226 8 G C 0.797 175.783 174.900 0.143 0.000 1.243 8 G CA 1.406 46.572 45.100 0.110 0.000 1.211 8 G HN 2.859 nan 8.290 nan 0.000 0.641 9 E N -0.723 119.558 120.200 0.135 0.000 3.481 9 E HA -0.493 3.866 4.350 0.015 0.000 0.436 9 E C 2.228 179.003 176.600 0.291 0.000 1.609 9 E CA 3.428 59.919 56.400 0.151 0.000 1.448 9 E CB -1.750 27.997 29.700 0.078 0.000 1.457 9 E HN 1.783 nan 8.360 nan 0.000 0.431 10 T N -1.285 113.397 114.554 0.213 0.000 2.812 10 T HA -0.116 4.243 4.350 0.015 0.000 0.264 10 T C 2.239 177.113 174.700 0.289 0.000 1.042 10 T CA 3.794 66.035 62.100 0.236 0.000 1.140 10 T CB -0.789 68.192 68.868 0.189 0.000 0.870 10 T HN 1.333 nan 8.240 nan 0.000 0.445 11 T N 0.315 115.011 114.554 0.236 0.000 2.833 11 T HA 0.070 4.429 4.350 0.015 0.000 0.269 11 T C 2.130 176.936 174.700 0.177 0.000 1.054 11 T CA 1.707 63.937 62.100 0.217 0.000 1.135 11 T CB -0.783 68.168 68.868 0.138 0.000 0.869 11 T HN 0.456 nan 8.240 nan 0.000 0.466 12 A N -0.211 122.716 122.820 0.180 0.000 1.933 12 A HA 0.033 4.362 4.320 0.015 0.000 0.218 12 A C 2.088 179.668 177.584 -0.007 0.000 1.175 12 A CA 1.605 53.725 52.037 0.139 0.000 0.628 12 A CB -1.206 17.945 19.000 0.251 0.000 0.814 12 A HN 0.749 nan 8.150 nan 0.000 0.444 13 Y N -0.752 119.444 120.300 -0.172 0.000 2.049 13 Y HA -0.305 4.250 4.550 0.008 0.000 0.277 13 Y C 2.210 177.884 175.900 -0.377 0.000 1.143 13 Y CA 2.296 60.047 58.100 -0.581 0.000 1.115 13 Y CB -0.670 37.430 38.460 -0.599 0.000 0.975 13 Y HN 0.340 nan 8.280 nan 0.000 0.487 14 Y N -0.430 119.863 120.300 -0.012 0.000 2.333 14 Y HA -0.215 4.348 4.550 0.020 0.000 0.290 14 Y C 2.275 178.093 175.900 -0.137 0.000 1.144 14 Y CA 1.373 59.427 58.100 -0.075 0.000 1.228 14 Y CB -0.776 37.732 38.460 0.081 0.000 0.985 14 Y HN 0.306 nan 8.280 nan 0.000 0.542 15 L N 0.018 121.255 121.223 0.024 0.000 2.027 15 L HA -0.107 4.242 4.340 0.015 0.000 0.206 15 L C 2.374 179.181 176.870 -0.106 0.000 1.074 15 L CA 1.971 56.797 54.840 -0.024 0.000 0.745 15 L CB -1.145 40.908 42.059 -0.009 0.000 0.898 15 L HN 0.110 nan 8.230 nan 0.000 0.433 16 A N -0.313 122.381 122.820 -0.209 0.000 1.902 16 A HA -0.262 4.067 4.320 0.015 0.000 0.217 16 A C 2.546 179.965 177.584 -0.275 0.000 1.181 16 A CA 1.849 53.734 52.037 -0.253 0.000 0.623 16 A CB -0.684 18.093 19.000 -0.372 0.000 0.818 16 A HN 0.522 nan 8.150 nan 0.000 0.443 17 R N -0.510 119.742 120.500 -0.413 0.000 2.096 17 R HA -0.119 4.229 4.340 0.015 0.000 0.235 17 R C 2.455 178.677 176.300 -0.130 0.000 1.127 17 R CA 1.822 57.720 56.100 -0.337 0.000 0.968 17 R CB -0.340 29.690 30.300 -0.450 0.000 0.861 17 R HN 0.499 nan 8.270 nan 0.000 0.440 18 S N -0.251 115.405 115.700 -0.073 0.000 2.345 18 S HA -0.114 4.364 4.470 0.015 0.000 0.220 18 S C 1.953 176.570 174.600 0.029 0.000 1.031 18 S CA 1.222 59.420 58.200 -0.004 0.000 0.996 18 S CB -0.052 63.157 63.200 0.015 0.000 0.882 18 S HN 0.251 nan 8.310 nan 0.000 0.445 19 M N 1.256 120.870 119.600 0.024 0.000 2.080 19 M HA -0.014 4.475 4.480 0.015 0.000 0.260 19 M C 2.188 178.578 176.300 0.150 0.000 1.068 19 M CA 1.342 56.712 55.300 0.118 0.000 1.109 19 M CB -1.837 30.772 32.600 0.015 0.000 1.342 19 M HN 0.326 nan 8.290 nan 0.000 0.405 20 L N -0.025 121.217 121.223 0.031 0.000 2.042 20 L HA -0.246 4.103 4.340 0.015 0.000 0.210 20 L C 2.633 179.502 176.870 -0.001 0.000 1.076 20 L CA 1.753 56.597 54.840 0.007 0.000 0.749 20 L CB -0.877 41.151 42.059 -0.051 0.000 0.893 20 L HN 0.448 nan 8.230 nan 0.000 0.432 21 S N -0.461 115.235 115.700 -0.006 0.000 2.423 21 S HA -0.176 4.303 4.470 0.015 0.000 0.231 21 S C 1.878 176.467 174.600 -0.018 0.000 1.014 21 S CA 0.654 58.847 58.200 -0.012 0.000 0.965 21 S CB -0.294 62.902 63.200 -0.007 0.000 0.785 21 S HN 0.297 nan 8.310 nan 0.000 0.495 22 R N 0.903 121.410 120.500 0.011 0.000 2.423 22 R HA 0.219 4.568 4.340 0.015 0.000 0.248 22 R C 0.235 176.372 176.300 -0.272 0.000 1.019 22 R CA 0.141 56.206 56.100 -0.058 0.000 1.119 22 R CB -0.372 29.998 30.300 0.117 0.000 1.176 22 R HN 0.270 nan 8.270 nan 0.000 0.526 23 K N -1.270 119.037 120.400 -0.155 0.000 3.088 23 K HA -0.223 4.105 4.320 0.015 0.000 0.273 23 K C -0.474 175.998 176.600 -0.214 0.000 1.111 23 K CA 1.362 57.545 56.287 -0.174 0.000 0.803 23 K CB -2.419 29.968 32.500 -0.188 0.000 1.226 23 K HN 0.385 nan 8.250 nan 0.000 0.485 24 Y N -0.097 120.188 120.300 -0.025 0.000 2.392 24 Y HA 0.591 5.149 4.550 0.012 0.000 0.323 24 Y C 1.628 177.513 175.900 -0.025 0.000 1.291 24 Y CA -0.215 57.872 58.100 -0.023 0.000 1.345 24 Y CB 0.993 39.438 38.460 -0.024 0.000 1.320 24 Y HN 0.219 nan 8.280 nan 0.000 0.518 25 G N 0.327 109.237 108.800 0.184 0.000 2.332 25 G HA2 0.531 4.500 3.960 0.015 0.000 0.310 25 G HA3 0.531 4.500 3.960 0.015 0.000 0.310 25 G C -1.656 173.278 174.900 0.056 0.000 1.123 25 G CA -0.464 44.687 45.100 0.085 0.000 0.873 25 G HN 0.402 nan 8.290 nan 0.000 0.460 26 V N 2.381 122.310 119.914 0.025 0.000 2.540 26 V HA 0.458 4.586 4.120 0.015 0.000 0.302 26 V C -0.130 175.965 176.094 0.002 0.000 1.035 26 V CA -0.745 61.554 62.300 -0.001 0.000 0.873 26 V CB 1.782 33.590 31.823 -0.025 0.000 0.992 26 V HN 0.673 nan 8.190 nan 0.000 0.428 27 V N 3.523 123.437 119.914 0.000 0.000 2.357 27 V HA 0.512 4.641 4.120 0.015 0.000 0.284 27 V C -0.026 176.082 176.094 0.023 0.000 1.018 27 V CA -0.606 61.701 62.300 0.012 0.000 0.841 27 V CB 1.209 33.034 31.823 0.004 0.000 0.991 27 V HN 0.584 nan 8.190 nan 0.000 0.437 28 I N 4.591 125.194 120.570 0.056 0.000 2.325 28 I HA 0.380 4.559 4.170 0.015 0.000 0.291 28 I C 0.178 176.357 176.117 0.102 0.000 1.019 28 I CA -0.237 61.128 61.300 0.109 0.000 1.302 28 I CB 1.116 39.245 38.000 0.215 0.000 1.401 28 I HN 0.647 nan 8.210 nan 0.000 0.485 29 I N 5.826 126.444 120.570 0.080 0.000 2.428 29 I HA 0.474 4.653 4.170 0.015 0.000 0.279 29 I C 0.120 176.272 176.117 0.059 0.000 1.040 29 I CA -0.688 60.643 61.300 0.051 0.000 1.171 29 I CB 0.488 38.495 38.000 0.012 0.000 1.312 29 I HN 0.789 nan 8.210 nan 0.000 0.470 30 N N 3.632 122.370 118.700 0.063 0.000 2.238 30 N HA 0.350 5.099 4.740 0.015 0.000 0.302 30 N C 0.795 176.349 175.510 0.073 0.000 1.072 30 N CA -0.554 52.524 53.050 0.047 0.000 0.792 30 N CB 2.555 41.039 38.487 -0.006 0.000 1.425 30 N HN 0.712 nan 8.380 nan 0.000 0.478 31 K N 0.432 120.861 120.400 0.047 0.000 2.426 31 K HA 0.085 4.414 4.320 0.015 0.000 0.193 31 K C -0.199 176.517 176.600 0.194 0.000 1.028 31 K CA 0.202 56.519 56.287 0.050 0.000 1.047 31 K CB 0.310 32.794 32.500 -0.026 0.000 0.821 31 K HN 0.190 nan 8.250 nan 0.000 0.513 32 D N 2.174 122.629 120.400 0.091 0.000 2.441 32 D HA 0.046 4.695 4.640 0.015 0.000 0.221 32 D C 1.018 177.215 176.300 -0.172 0.000 1.156 32 D CA -0.449 53.538 54.000 -0.022 0.000 0.896 32 D CB 1.089 41.832 40.800 -0.096 0.000 1.028 32 D HN 0.250 nan 8.370 nan 0.000 0.509 33 R N 3.211 123.487 120.500 -0.374 0.000 2.119 33 R HA -0.283 4.066 4.340 0.015 0.000 0.246 33 R C 1.819 177.898 176.300 -0.368 0.000 1.146 33 R CA 2.782 58.441 56.100 -0.736 0.000 0.962 33 R CB -0.629 29.290 30.300 -0.635 0.000 0.863 33 R HN 0.358 nan 8.270 nan 0.000 0.442 34 E N 1.020 121.076 120.200 -0.241 0.000 2.031 34 E HA -0.133 4.226 4.350 0.015 0.000 0.193 34 E C 1.973 178.451 176.600 -0.204 0.000 0.994 34 E CA 1.411 57.704 56.400 -0.177 0.000 0.800 34 E CB -0.945 28.678 29.700 -0.127 0.000 0.752 34 E HN 0.452 nan 8.360 nan 0.000 0.447 35 L N -0.172 120.892 121.223 -0.266 0.000 2.141 35 L HA -0.074 4.275 4.340 0.015 0.000 0.209 35 L C 2.587 179.093 176.870 -0.606 0.000 1.094 35 L CA 1.721 56.301 54.840 -0.433 0.000 0.763 35 L CB -0.362 41.394 42.059 -0.506 0.000 0.908 35 L HN 0.516 nan 8.230 nan 0.000 0.437 36 C N -0.089 118.961 119.300 -0.416 0.000 2.429 36 C HA -0.155 4.314 4.460 0.015 0.000 0.277 36 C C 3.102 178.029 174.990 -0.105 0.000 1.262 36 C CA 1.269 60.134 59.018 -0.255 0.000 1.733 36 C CB -1.267 26.379 27.740 -0.158 0.000 2.010 36 C HN 0.734 nan 8.230 nan 0.000 0.483 37 E N 0.311 120.438 120.200 -0.122 0.000 2.106 37 E HA -0.235 4.124 4.350 0.015 0.000 0.192 37 E C 1.953 178.558 176.600 0.007 0.000 0.984 37 E CA 1.342 57.712 56.400 -0.050 0.000 0.806 37 E CB -0.671 28.985 29.700 -0.074 0.000 0.750 37 E HN 0.758 nan 8.360 nan 0.000 0.458 38 E N -0.912 119.283 120.200 -0.007 0.000 2.077 38 E HA -0.130 4.229 4.350 0.015 0.000 0.193 38 E C 1.863 178.620 176.600 0.263 0.000 0.989 38 E CA 1.166 57.612 56.400 0.077 0.000 0.800 38 E CB -0.267 29.453 29.700 0.033 0.000 0.746 38 E HN 0.480 nan 8.360 nan 0.000 0.452 39 F N 1.161 121.127 119.950 0.028 0.000 2.051 39 F HA -0.115 4.414 4.527 0.004 0.000 0.296 39 F C 2.717 178.547 175.800 0.049 0.000 1.122 39 F CA 0.909 58.954 58.000 0.075 0.000 1.201 39 F CB -1.610 37.429 39.000 0.066 0.000 0.978 39 F HN 0.083 nan 8.300 nan 0.000 0.472 40 A N 0.196 123.163 122.820 0.245 0.000 1.929 40 A HA -0.359 3.970 4.320 0.015 0.000 0.221 40 A C 2.402 180.043 177.584 0.096 0.000 1.211 40 A CA 3.561 55.676 52.037 0.130 0.000 0.657 40 A CB -1.430 17.619 19.000 0.081 0.000 0.827 40 A HN 0.392 nan 8.150 nan 0.000 0.462 41 K N -1.437 119.020 120.400 0.095 0.000 2.062 41 K HA 0.029 4.358 4.320 0.015 0.000 0.205 41 K C 2.396 179.039 176.600 0.073 0.000 1.051 41 K CA 2.526 58.854 56.287 0.067 0.000 0.941 41 K CB -1.207 31.325 32.500 0.052 0.000 0.719 41 K HN 0.851 nan 8.250 nan 0.000 0.440 42 K N -0.220 120.246 120.400 0.109 0.000 2.063 42 K HA 0.627 4.956 4.320 0.015 0.000 0.204 42 K C 1.678 178.320 176.600 0.070 0.000 1.039 42 K CA 0.990 57.346 56.287 0.116 0.000 0.957 42 K CB -1.294 31.326 32.500 0.200 0.000 0.764 42 K HN 0.962 nan 8.250 nan 0.000 0.447 43 L N 1.202 122.447 121.223 0.036 0.000 2.371 43 L HA 0.737 5.086 4.340 0.015 0.000 0.272 43 L C 1.178 178.027 176.870 -0.035 0.000 1.124 43 L CA -0.200 54.590 54.840 -0.084 0.000 0.816 43 L CB -0.447 41.462 42.059 -0.250 0.000 1.129 43 L HN 0.701 nan 8.230 nan 0.000 0.448 44 K N 2.284 122.656 120.400 -0.047 0.000 3.165 44 K HA 0.770 5.099 4.320 0.015 0.000 0.259 44 K C 0.234 176.824 176.600 -0.018 0.000 1.282 44 K CA 0.384 56.660 56.287 -0.019 0.000 1.259 44 K CB -0.450 32.040 32.500 -0.017 0.000 1.546 44 K HN 2.154 nan 8.250 nan 0.000 0.384 45 A N -0.278 122.534 122.820 -0.014 0.000 2.414 45 A HA 0.829 5.158 4.320 0.015 0.000 0.278 45 A C 0.032 177.629 177.584 0.022 0.000 1.228 45 A CA -0.465 51.569 52.037 -0.004 0.000 0.857 45 A CB 0.864 19.848 19.000 -0.026 0.000 1.389 45 A HN 0.268 nan 8.150 nan 0.000 0.452 46 T N 1.372 115.942 114.554 0.028 0.000 2.727 46 T HA 0.463 4.822 4.350 0.015 0.000 0.298 46 T C -0.451 174.285 174.700 0.059 0.000 0.942 46 T CA 0.070 62.194 62.100 0.039 0.000 0.997 46 T CB -0.226 68.660 68.868 0.030 0.000 0.917 46 T HN 0.439 nan 8.240 nan 0.000 0.487 47 I N 3.666 124.281 120.570 0.076 0.000 2.307 47 I HA 0.338 4.517 4.170 0.015 0.000 0.289 47 I C 0.271 176.440 176.117 0.086 0.000 1.021 47 I CA -0.961 60.403 61.300 0.106 0.000 1.224 47 I CB 0.270 38.357 38.000 0.146 0.000 1.376 47 I HN 0.594 nan 8.210 nan 0.000 0.470 48 I N 4.961 125.577 120.570 0.078 0.000 2.307 48 I HA 0.295 4.473 4.170 0.015 0.000 0.289 48 I C 0.543 176.708 176.117 0.079 0.000 1.021 48 I CA -0.761 60.577 61.300 0.062 0.000 1.224 48 I CB 0.433 38.450 38.000 0.030 0.000 1.376 48 I HN 0.808 nan 8.210 nan 0.000 0.470 49 H N 4.795 123.858 119.070 -0.011 0.000 2.819 49 H HA 0.629 5.194 4.556 0.015 0.000 0.303 49 H C 0.283 175.587 175.328 -0.040 0.000 1.058 49 H CA 0.727 56.756 56.048 -0.032 0.000 1.471 49 H CB 0.709 30.447 29.762 -0.040 0.000 1.480 49 H HN 0.906 nan 8.280 nan 0.000 0.517 50 G N 4.014 112.571 108.800 -0.405 0.000 2.339 50 G HA2 -0.096 3.872 3.960 0.015 0.000 0.302 50 G HA3 -0.096 3.872 3.960 0.015 0.000 0.302 50 G C -1.608 173.160 174.900 -0.221 0.000 1.425 50 G CA -0.906 43.949 45.100 -0.409 0.000 0.899 50 G HN 0.592 nan 8.290 nan 0.000 0.619 51 D N 0.255 120.504 120.400 -0.252 0.000 2.338 51 D HA 0.398 5.047 4.640 0.015 0.000 0.255 51 D C 1.689 178.000 176.300 0.017 0.000 1.237 51 D CA 0.757 54.680 54.000 -0.130 0.000 0.883 51 D CB 1.085 41.730 40.800 -0.260 0.000 1.087 51 D HN 0.661 nan 8.370 nan 0.000 0.485 52 G N 2.469 111.298 108.800 0.048 0.000 2.479 52 G HA2 -0.253 3.716 3.960 0.015 0.000 0.220 52 G HA3 -0.253 3.716 3.960 0.015 0.000 0.220 52 G C 1.395 176.380 174.900 0.141 0.000 1.115 52 G CA 1.043 46.182 45.100 0.066 0.000 0.757 52 G HN 0.544 nan 8.290 nan 0.000 0.560 53 S N -0.447 115.400 115.700 0.245 0.000 2.527 53 S HA 0.079 4.558 4.470 0.015 0.000 0.222 53 S C 0.578 175.397 174.600 0.366 0.000 0.985 53 S CA -0.308 58.117 58.200 0.376 0.000 0.921 53 S CB -0.146 63.235 63.200 0.302 0.000 0.772 53 S HN 0.375 nan 8.310 nan 0.000 0.529 54 H N 1.668 120.817 119.070 0.131 0.000 2.723 54 H HA 0.408 4.974 4.556 0.016 0.000 0.294 54 H C 1.208 176.615 175.328 0.131 0.000 1.079 54 H CA -0.202 55.916 56.048 0.116 0.000 1.411 54 H CB 1.232 31.025 29.762 0.052 0.000 1.439 54 H HN -0.013 nan 8.280 nan 0.000 0.474 55 K N 2.940 123.484 120.400 0.241 0.000 2.107 55 K HA -0.274 4.055 4.320 0.015 0.000 0.211 55 K C 2.457 179.234 176.600 0.295 0.000 1.049 55 K CA 1.774 58.248 56.287 0.312 0.000 0.927 55 K CB -0.478 32.160 32.500 0.230 0.000 0.714 55 K HN 0.884 nan 8.250 nan 0.000 0.452 56 E N 0.745 121.072 120.200 0.212 0.000 2.058 56 E HA -0.158 4.200 4.350 0.015 0.000 0.194 56 E C 1.925 178.601 176.600 0.126 0.000 0.997 56 E CA 1.772 58.267 56.400 0.159 0.000 0.801 56 E CB -0.566 29.212 29.700 0.130 0.000 0.746 56 E HN 0.407 nan 8.360 nan 0.000 0.450 57 I N 0.808 121.443 120.570 0.108 0.000 2.163 57 I HA -0.217 3.962 4.170 0.015 0.000 0.243 57 I C 2.823 178.949 176.117 0.015 0.000 1.085 57 I CA 1.121 62.444 61.300 0.039 0.000 1.347 57 I CB -1.442 36.560 38.000 0.003 0.000 1.044 57 I HN 0.275 nan 8.210 nan 0.000 0.408 58 L N 0.702 121.917 121.223 -0.014 0.000 2.079 58 L HA -0.234 4.115 4.340 0.015 0.000 0.210 58 L C 3.366 180.186 176.870 -0.083 0.000 1.081 58 L CA 2.235 56.951 54.840 -0.208 0.000 0.752 58 L CB -2.348 39.351 42.059 -0.600 0.000 0.896 58 L HN 0.577 nan 8.230 nan 0.000 0.433 59 R N -0.454 120.156 120.500 0.183 0.000 2.096 59 R HA -0.203 4.146 4.340 0.015 0.000 0.235 59 R C 1.963 178.336 176.300 0.121 0.000 1.127 59 R CA 1.899 58.153 56.100 0.256 0.000 0.968 59 R CB -1.389 29.052 30.300 0.235 0.000 0.861 59 R HN 0.655 nan 8.270 nan 0.000 0.440 60 D N 0.429 120.874 120.400 0.076 0.000 2.144 60 D HA -0.027 4.622 4.640 0.015 0.000 0.200 60 D C 2.129 178.448 176.300 0.031 0.000 0.978 60 D CA 1.643 55.671 54.000 0.047 0.000 0.833 60 D CB -0.364 40.456 40.800 0.032 0.000 0.961 60 D HN 0.513 nan 8.370 nan 0.000 0.470 61 A N 0.597 123.422 122.820 0.009 0.000 2.121 61 A HA -0.128 4.201 4.320 0.015 0.000 0.218 61 A C 0.552 178.138 177.584 0.002 0.000 1.154 61 A CA 0.634 52.667 52.037 -0.006 0.000 0.679 61 A CB -0.398 18.577 19.000 -0.042 0.000 0.795 61 A HN 0.304 nan 8.150 nan 0.000 0.458 62 E N -2.650 117.566 120.200 0.028 0.000 2.287 62 E HA -0.220 4.139 4.350 0.015 0.000 0.229 62 E C 0.014 176.638 176.600 0.040 0.000 1.194 62 E CA 0.191 56.626 56.400 0.059 0.000 0.704 62 E CB -2.557 27.172 29.700 0.049 0.000 1.216 62 E HN 0.891 nan 8.360 nan 0.000 0.381 63 V N 0.391 120.298 119.914 -0.012 0.000 2.450 63 V HA 0.463 4.592 4.120 0.015 0.000 0.281 63 V C 0.946 177.093 176.094 0.088 0.000 1.019 63 V CA 1.355 63.623 62.300 -0.055 0.000 1.062 63 V CB 0.705 32.350 31.823 -0.296 0.000 0.979 63 V HN 0.429 nan 8.190 nan 0.000 0.477 64 S N 3.889 119.628 115.700 0.064 0.000 2.651 64 S HA 0.682 5.161 4.470 0.015 0.000 0.291 64 S C 1.478 176.121 174.600 0.073 0.000 1.141 64 S CA -0.041 58.210 58.200 0.084 0.000 1.027 64 S CB 0.813 64.046 63.200 0.055 0.000 1.043 64 S HN 1.657 nan 8.310 nan 0.000 0.530 65 K N 1.239 121.682 120.400 0.072 0.000 2.107 65 K HA -0.169 4.160 4.320 0.015 0.000 0.211 65 K C 1.394 178.015 176.600 0.034 0.000 1.049 65 K CA 2.363 58.682 56.287 0.053 0.000 0.927 65 K CB -1.044 31.479 32.500 0.038 0.000 0.714 65 K HN 0.722 nan 8.250 nan 0.000 0.452 66 N N 0.694 119.411 118.700 0.029 0.000 2.422 66 N HA -0.016 4.732 4.740 0.015 0.000 0.181 66 N C -0.443 175.075 175.510 0.012 0.000 1.080 66 N CA 0.140 53.202 53.050 0.020 0.000 0.893 66 N CB 0.048 38.548 38.487 0.022 0.000 0.973 66 N HN 0.515 nan 8.380 nan 0.000 0.456 67 D N 0.363 120.769 120.400 0.011 0.000 2.400 67 D HA 0.031 4.680 4.640 0.015 0.000 0.238 67 D C 0.083 176.370 176.300 -0.022 0.000 1.157 67 D CA 0.223 54.220 54.000 -0.006 0.000 0.889 67 D CB 1.481 42.275 40.800 -0.010 0.000 1.199 67 D HN -0.236 nan 8.370 nan 0.000 0.436 68 V N 1.687 121.575 119.914 -0.044 0.000 2.311 68 V HA 0.416 4.545 4.120 0.015 0.000 0.275 68 V C 0.626 176.685 176.094 -0.057 0.000 1.022 68 V CA -0.815 61.451 62.300 -0.056 0.000 0.830 68 V CB 0.915 32.684 31.823 -0.091 0.000 1.012 68 V HN 0.460 nan 8.190 nan 0.000 0.452 69 V N 5.852 125.740 119.914 -0.044 0.000 2.432 69 V HA 0.656 4.785 4.120 0.015 0.000 0.271 69 V C 0.038 176.116 176.094 -0.026 0.000 1.046 69 V CA -0.122 62.153 62.300 -0.042 0.000 0.945 69 V CB 1.496 33.289 31.823 -0.050 0.000 0.992 69 V HN 0.592 nan 8.190 nan 0.000 0.471 70 V N 6.129 126.029 119.914 -0.023 0.000 2.334 70 V HA 0.412 4.541 4.120 0.015 0.000 0.281 70 V C 0.024 176.126 176.094 0.013 0.000 1.016 70 V CA -0.582 61.713 62.300 -0.008 0.000 0.832 70 V CB 1.141 32.951 31.823 -0.023 0.000 0.999 70 V HN 0.677 nan 8.190 nan 0.000 0.439 71 I N 6.257 126.846 120.570 0.032 0.000 2.312 71 I HA 0.395 4.574 4.170 0.015 0.000 0.290 71 I C 0.596 176.742 176.117 0.047 0.000 1.008 71 I CA -0.305 61.027 61.300 0.052 0.000 1.226 71 I CB 0.892 38.944 38.000 0.087 0.000 1.371 71 I HN 0.616 nan 8.210 nan 0.000 0.468 72 L N 3.768 125.021 121.223 0.049 0.000 3.014 72 L HA 0.189 4.538 4.340 0.015 0.000 0.263 72 L C 1.308 178.207 176.870 0.048 0.000 1.207 72 L CA 0.037 54.903 54.840 0.043 0.000 1.017 72 L CB 0.434 42.524 42.059 0.052 0.000 1.360 72 L HN 0.806 nan 8.230 nan 0.000 0.560 73 T N -0.858 113.729 114.554 0.056 0.000 2.898 73 T HA 0.173 4.531 4.350 0.015 0.000 0.301 73 T C -1.273 173.453 174.700 0.043 0.000 1.049 73 T CA -1.203 60.931 62.100 0.056 0.000 1.095 73 T CB 1.153 70.063 68.868 0.069 0.000 0.976 73 T HN -0.025 nan 8.240 nan 0.000 0.539 74 P HA 0.098 nan 4.420 nan 0.000 0.241 74 P C 0.228 177.548 177.300 0.032 0.000 1.191 74 P CA 0.340 63.456 63.100 0.028 0.000 0.771 74 P CB 0.244 31.961 31.700 0.028 0.000 0.929 75 R N 0.714 121.243 120.500 0.049 0.000 2.215 75 R HA 0.141 4.490 4.340 0.015 0.000 0.337 75 R C 0.689 177.050 176.300 0.100 0.000 1.010 75 R CA -0.411 55.726 56.100 0.062 0.000 0.871 75 R CB 0.606 30.939 30.300 0.055 0.000 1.134 75 R HN -0.125 nan 8.270 nan 0.000 0.477 76 D N 2.501 122.968 120.400 0.111 0.000 2.117 76 D HA -0.231 4.418 4.640 0.015 0.000 0.197 76 D C 1.708 178.181 176.300 0.287 0.000 0.987 76 D CA 1.341 55.468 54.000 0.213 0.000 0.829 76 D CB 0.283 41.194 40.800 0.186 0.000 0.961 76 D HN 0.640 nan 8.370 nan 0.000 0.460 77 E N 1.367 121.671 120.200 0.174 0.000 2.118 77 E HA -0.146 4.213 4.350 0.015 0.000 0.195 77 E C 2.202 178.888 176.600 0.144 0.000 0.992 77 E CA 0.880 57.360 56.400 0.133 0.000 0.804 77 E CB -0.687 29.057 29.700 0.073 0.000 0.741 77 E HN 0.176 nan 8.360 nan 0.000 0.458 78 V N 2.130 122.126 119.914 0.138 0.000 2.283 78 V HA -0.245 3.884 4.120 0.015 0.000 0.243 78 V C 1.998 178.230 176.094 0.230 0.000 1.039 78 V CA 2.048 64.440 62.300 0.153 0.000 1.016 78 V CB -0.890 30.995 31.823 0.104 0.000 0.650 78 V HN 0.200 nan 8.190 nan 0.000 0.449 79 N N 0.428 119.271 118.700 0.238 0.000 2.037 79 N HA -0.234 4.515 4.740 0.015 0.000 0.196 79 N C 1.702 177.388 175.510 0.293 0.000 1.034 79 N CA 1.722 54.946 53.050 0.289 0.000 0.861 79 N CB -0.566 38.123 38.487 0.336 0.000 1.039 79 N HN 0.384 nan 8.380 nan 0.000 0.427 80 L N -0.763 120.609 121.223 0.248 0.000 2.079 80 L HA -0.163 4.186 4.340 0.015 0.000 0.210 80 L C 1.994 178.845 176.870 -0.031 0.000 1.081 80 L CA 1.171 55.908 54.840 -0.172 0.000 0.752 80 L CB -0.237 41.575 42.059 -0.411 0.000 0.896 80 L HN 0.151 nan 8.230 nan 0.000 0.433 81 F N -0.107 119.823 119.950 -0.032 0.000 2.039 81 F HA -0.277 4.258 4.527 0.014 0.000 0.294 81 F C 2.512 178.315 175.800 0.004 0.000 1.130 81 F CA 2.184 60.174 58.000 -0.017 0.000 1.189 81 F CB -0.455 38.545 39.000 0.000 0.000 0.983 81 F HN -0.134 nan 8.300 nan 0.000 0.471 82 I N 0.800 121.504 120.570 0.224 0.000 2.229 82 I HA -0.373 3.806 4.170 0.015 0.000 0.250 82 I C 2.785 178.875 176.117 -0.045 0.000 1.096 82 I CA 1.079 62.437 61.300 0.096 0.000 1.358 82 I CB -2.387 35.703 38.000 0.150 0.000 1.047 82 I HN 0.523 nan 8.210 nan 0.000 0.422 83 A N -0.656 122.153 122.820 -0.019 0.000 1.835 83 A HA -0.246 4.083 4.320 0.015 0.000 0.215 83 A C 2.214 179.735 177.584 -0.106 0.000 1.199 83 A CA 1.556 53.571 52.037 -0.037 0.000 0.615 83 A CB -0.732 18.267 19.000 -0.002 0.000 0.838 83 A HN 0.543 nan 8.150 nan 0.000 0.444 84 Q N -0.877 118.818 119.800 -0.175 0.000 2.096 84 Q HA -0.200 4.149 4.340 0.015 0.000 0.204 84 Q C 2.128 177.996 176.000 -0.220 0.000 0.982 84 Q CA 1.631 57.316 55.803 -0.198 0.000 0.850 84 Q CB -0.635 27.965 28.738 -0.230 0.000 0.901 84 Q HN 0.607 nan 8.270 nan 0.000 0.422 85 L N 0.357 121.364 121.223 -0.360 0.000 2.017 85 L HA -0.143 4.206 4.340 0.015 0.000 0.208 85 L C 2.401 179.283 176.870 0.020 0.000 1.073 85 L CA 1.967 56.648 54.840 -0.264 0.000 0.745 85 L CB -0.885 40.929 42.059 -0.407 0.000 0.894 85 L HN 0.136 nan 8.230 nan 0.000 0.432 86 V N -1.354 118.540 119.914 -0.034 0.000 2.427 86 V HA -0.292 3.837 4.120 0.015 0.000 0.248 86 V C 2.356 178.495 176.094 0.075 0.000 1.051 86 V CA 2.845 65.149 62.300 0.006 0.000 1.048 86 V CB -0.459 31.311 31.823 -0.087 0.000 0.666 86 V HN 0.464 nan 8.190 nan 0.000 0.456 87 M N 0.161 119.768 119.600 0.010 0.000 2.160 87 M HA -0.037 4.452 4.480 0.015 0.000 0.264 87 M C 2.658 178.965 176.300 0.010 0.000 1.073 87 M CA 2.189 57.493 55.300 0.007 0.000 1.142 87 M CB -0.220 32.365 32.600 -0.025 0.000 1.358 87 M HN 0.549 nan 8.290 nan 0.000 0.422 88 K N -0.242 120.150 120.400 -0.014 0.000 2.067 88 K HA -0.071 4.258 4.320 0.015 0.000 0.203 88 K C 1.470 178.053 176.600 -0.028 0.000 1.048 88 K CA 1.497 57.766 56.287 -0.029 0.000 0.954 88 K CB -0.857 31.609 32.500 -0.058 0.000 0.737 88 K HN 0.278 nan 8.250 nan 0.000 0.444 89 D N -1.513 118.879 120.400 -0.012 0.000 2.333 89 D HA 0.134 4.783 4.640 0.015 0.000 0.208 89 D C 0.602 176.747 176.300 -0.258 0.000 0.984 89 D CA 0.606 54.537 54.000 -0.114 0.000 0.873 89 D CB 0.258 40.993 40.800 -0.109 0.000 0.935 89 D HN 0.434 nan 8.370 nan 0.000 0.521 90 F N -0.734 119.189 119.950 -0.044 0.000 2.784 90 F HA 0.248 4.784 4.527 0.016 0.000 0.323 90 F C 1.609 177.393 175.800 -0.025 0.000 1.085 90 F CA 0.131 58.113 58.000 -0.029 0.000 1.196 90 F CB 0.900 39.885 39.000 -0.026 0.000 1.053 90 F HN -0.090 nan 8.300 nan 0.000 0.578 91 G N 1.457 110.325 108.800 0.113 0.000 2.176 91 G HA2 -0.259 3.710 3.960 0.015 0.000 0.252 91 G HA3 -0.259 3.710 3.960 0.015 0.000 0.252 91 G C -0.040 174.895 174.900 0.059 0.000 1.024 91 G CA 0.142 45.276 45.100 0.057 0.000 0.755 91 G HN 0.127 nan 8.290 nan 0.000 0.507 92 V N 0.120 120.078 119.914 0.072 0.000 2.446 92 V HA 0.506 4.634 4.120 0.015 0.000 0.276 92 V C 1.708 177.813 176.094 0.019 0.000 1.030 92 V CA 1.402 63.725 62.300 0.040 0.000 1.033 92 V CB 0.500 32.336 31.823 0.023 0.000 0.993 92 V HN 0.734 nan 8.190 nan 0.000 0.477 93 K N 5.227 125.635 120.400 0.014 0.000 2.098 93 K HA 0.104 4.433 4.320 0.015 0.000 0.203 93 K C 1.175 177.777 176.600 0.004 0.000 1.051 93 K CA 0.737 57.029 56.287 0.008 0.000 0.957 93 K CB -0.063 32.441 32.500 0.007 0.000 0.738 93 K HN 0.668 nan 8.250 nan 0.000 0.447 94 R N 0.776 121.276 120.500 0.000 0.000 2.230 94 R HA 0.446 4.795 4.340 0.015 0.000 0.337 94 R C -1.311 174.984 176.300 -0.008 0.000 1.063 94 R CA -0.442 55.655 56.100 -0.005 0.000 0.935 94 R CB 1.383 31.675 30.300 -0.014 0.000 1.121 94 R HN 0.155 nan 8.270 nan 0.000 0.486 95 V N 3.936 123.852 119.914 0.003 0.000 2.487 95 V HA 0.352 4.481 4.120 0.015 0.000 0.298 95 V C -0.169 175.940 176.094 0.024 0.000 1.028 95 V CA -0.892 61.415 62.300 0.011 0.000 0.860 95 V CB 2.094 33.930 31.823 0.021 0.000 0.991 95 V HN 0.367 nan 8.190 nan 0.000 0.427 96 V N 3.663 123.587 119.914 0.016 0.000 2.417 96 V HA 0.679 4.808 4.120 0.015 0.000 0.291 96 V C 0.040 176.154 176.094 0.034 0.000 1.024 96 V CA -0.095 62.216 62.300 0.018 0.000 0.861 96 V CB 1.931 33.748 31.823 -0.009 0.000 0.985 96 V HN 0.909 nan 8.190 nan 0.000 0.436 97 S N 4.567 120.292 115.700 0.042 0.000 2.536 97 S HA 0.716 5.195 4.470 0.015 0.000 0.287 97 S C -1.050 173.514 174.600 -0.059 0.000 1.101 97 S CA -0.566 57.653 58.200 0.032 0.000 0.950 97 S CB 1.461 64.749 63.200 0.147 0.000 1.056 97 S HN 0.476 nan 8.310 nan 0.000 0.481 98 L N 3.957 125.141 121.223 -0.065 0.000 2.380 98 L HA 0.473 4.822 4.340 0.015 0.000 0.273 98 L C -0.667 176.060 176.870 -0.238 0.000 1.138 98 L CA 0.384 55.161 54.840 -0.105 0.000 0.832 98 L CB 1.314 43.344 42.059 -0.048 0.000 1.124 98 L HN 0.523 nan 8.230 nan 0.000 0.454 99 V N 5.029 124.771 119.914 -0.287 0.000 2.409 99 V HA 0.292 4.421 4.120 0.015 0.000 0.290 99 V C 0.561 176.532 176.094 -0.204 0.000 1.017 99 V CA -0.660 61.390 62.300 -0.417 0.000 0.841 99 V CB 1.187 32.628 31.823 -0.637 0.000 1.003 99 V HN 0.777 nan 8.190 nan 0.000 0.426 100 N N 1.962 120.581 118.700 -0.136 0.000 2.062 100 N HA -0.093 4.656 4.740 0.015 0.000 0.191 100 N C 0.834 176.316 175.510 -0.046 0.000 1.042 100 N CA 0.953 53.965 53.050 -0.063 0.000 0.845 100 N CB 0.030 38.500 38.487 -0.029 0.000 1.024 100 N HN 0.716 nan 8.380 nan 0.000 0.424 101 D N 1.054 121.433 120.400 -0.034 0.000 2.339 101 D HA 0.042 4.691 4.640 0.015 0.000 0.256 101 D C -1.604 174.685 176.300 -0.018 0.000 1.214 101 D CA -2.029 51.965 54.000 -0.010 0.000 0.877 101 D CB 1.003 41.813 40.800 0.016 0.000 1.111 101 D HN 0.106 nan 8.370 nan 0.000 0.478 102 P HA -0.137 nan 4.420 nan 0.000 0.217 102 P C 1.310 178.615 177.300 0.009 0.000 1.148 102 P CA 0.989 64.085 63.100 -0.007 0.000 0.828 102 P CB 0.138 31.839 31.700 0.002 0.000 0.783 103 G N 0.144 108.956 108.800 0.020 0.000 2.432 103 G HA2 -0.224 3.745 3.960 0.015 0.000 0.219 103 G HA3 -0.224 3.745 3.960 0.015 0.000 0.219 103 G C 1.462 176.396 174.900 0.056 0.000 1.135 103 G CA 0.430 45.551 45.100 0.035 0.000 0.767 103 G HN 0.248 nan 8.290 nan 0.000 0.550 104 N N 0.160 118.897 118.700 0.063 0.000 2.467 104 N HA 0.058 4.807 4.740 0.015 0.000 0.184 104 N C 2.113 177.722 175.510 0.166 0.000 1.106 104 N CA 0.047 53.178 53.050 0.135 0.000 0.892 104 N CB -0.015 38.569 38.487 0.161 0.000 0.969 104 N HN 0.158 nan 8.380 nan 0.000 0.454 105 M N 0.578 120.212 119.600 0.057 0.000 2.144 105 M HA -0.126 4.363 4.480 0.015 0.000 0.260 105 M C 1.874 178.253 176.300 0.132 0.000 1.067 105 M CA 1.235 56.561 55.300 0.044 0.000 1.095 105 M CB -0.676 31.929 32.600 0.009 0.000 1.365 105 M HN 0.178 nan 8.290 nan 0.000 0.406 106 E N 0.169 120.438 120.200 0.115 0.000 2.031 106 E HA -0.165 4.194 4.350 0.015 0.000 0.193 106 E C 2.163 178.834 176.600 0.119 0.000 0.994 106 E CA 1.294 57.753 56.400 0.099 0.000 0.800 106 E CB -0.395 29.346 29.700 0.069 0.000 0.752 106 E HN 0.337 nan 8.360 nan 0.000 0.447 107 I N 0.332 120.985 120.570 0.139 0.000 2.335 107 I HA -0.240 3.939 4.170 0.015 0.000 0.251 107 I C 2.108 178.262 176.117 0.062 0.000 1.129 107 I CA 0.993 62.343 61.300 0.083 0.000 1.402 107 I CB -0.942 37.089 38.000 0.051 0.000 1.069 107 I HN 0.155 nan 8.210 nan 0.000 0.424 108 F N 1.577 121.537 119.950 0.016 0.000 2.146 108 F HA -0.063 4.473 4.527 0.014 0.000 0.298 108 F C 2.669 178.475 175.800 0.010 0.000 1.096 108 F CA 2.372 60.381 58.000 0.014 0.000 1.275 108 F CB -1.151 37.858 39.000 0.016 0.000 1.008 108 F HN 0.270 nan 8.300 nan 0.000 0.480 109 K N 0.470 120.988 120.400 0.196 0.000 2.002 109 K HA -0.200 4.129 4.320 0.015 0.000 0.209 109 K C 1.986 178.622 176.600 0.060 0.000 1.048 109 K CA 1.908 58.258 56.287 0.105 0.000 0.930 109 K CB -1.184 31.365 32.500 0.082 0.000 0.714 109 K HN 0.222 nan 8.250 nan 0.000 0.438 110 K N -0.618 119.811 120.400 0.048 0.000 2.113 110 K HA -0.089 4.240 4.320 0.015 0.000 0.208 110 K C 2.106 178.705 176.600 -0.003 0.000 1.047 110 K CA 1.862 58.161 56.287 0.019 0.000 0.928 110 K CB -0.124 32.385 32.500 0.015 0.000 0.716 110 K HN 0.292 nan 8.250 nan 0.000 0.446 111 M N -1.035 118.551 119.600 -0.023 0.000 2.562 111 M HA 0.156 4.645 4.480 0.015 0.000 0.257 111 M C 1.253 177.536 176.300 -0.029 0.000 1.099 111 M CA 1.196 56.463 55.300 -0.054 0.000 1.099 111 M CB -0.408 32.114 32.600 -0.130 0.000 1.427 111 M HN 0.466 nan 8.290 nan 0.000 0.489 112 G N 0.030 108.832 108.800 0.003 0.000 2.141 112 G HA2 -0.215 3.754 3.960 0.015 0.000 0.231 112 G HA3 -0.215 3.754 3.960 0.015 0.000 0.231 112 G C 0.302 175.218 174.900 0.028 0.000 0.984 112 G CA 0.177 45.285 45.100 0.014 0.000 0.660 112 G HN 0.692 nan 8.290 nan 0.000 0.525 113 I N 1.666 122.266 120.570 0.049 0.000 2.496 113 I HA 0.772 4.951 4.170 0.015 0.000 0.285 113 I C 1.140 177.324 176.117 0.111 0.000 1.080 113 I CA 0.421 61.778 61.300 0.095 0.000 1.404 113 I CB 0.373 38.480 38.000 0.178 0.000 1.403 113 I HN 1.159 nan 8.210 nan 0.000 0.539 114 T N 3.048 117.647 114.554 0.074 0.000 2.869 114 T HA 0.585 4.944 4.350 0.015 0.000 0.295 114 T C 0.236 174.969 174.700 0.056 0.000 0.987 114 T CA 0.329 62.462 62.100 0.055 0.000 1.109 114 T CB 0.471 69.355 68.868 0.028 0.000 0.932 114 T HN 1.703 nan 8.240 nan 0.000 0.518 115 T N 0.798 115.374 114.554 0.037 0.000 2.856 115 T HA 0.588 4.947 4.350 0.015 0.000 0.283 115 T C 0.345 175.036 174.700 -0.015 0.000 1.008 115 T CA -0.611 61.489 62.100 -0.001 0.000 0.997 115 T CB 1.158 70.007 68.868 -0.032 0.000 0.992 115 T HN 1.197 nan 8.240 nan 0.000 0.454 116 V N 0.932 120.828 119.914 -0.029 0.000 2.811 116 V HA 0.680 4.808 4.120 0.015 0.000 0.302 116 V C 1.123 177.201 176.094 -0.026 0.000 1.063 116 V CA -0.473 61.814 62.300 -0.022 0.000 1.088 116 V CB -0.827 30.983 31.823 -0.021 0.000 0.982 116 V HN 1.314 nan 8.190 nan 0.000 0.485 117 L N 3.672 124.889 121.223 -0.010 0.000 2.615 117 L HA 0.163 4.512 4.340 0.015 0.000 0.284 117 L C 0.974 177.836 176.870 -0.014 0.000 1.237 117 L CA 0.828 55.666 54.840 -0.003 0.000 0.905 117 L CB -1.020 41.047 42.059 0.014 0.000 1.149 117 L HN 1.142 nan 8.230 nan 0.000 0.499 118 N N 2.231 120.920 118.700 -0.019 0.000 2.447 118 N HA 0.031 4.780 4.740 0.015 0.000 0.263 118 N C 0.914 176.416 175.510 -0.013 0.000 1.226 118 N CA 0.110 53.143 53.050 -0.028 0.000 0.906 118 N CB 1.067 39.536 38.487 -0.029 0.000 1.060 118 N HN 0.792 nan 8.380 nan 0.000 0.468 119 L N 4.675 125.889 121.223 -0.015 0.000 1.976 119 L HA -0.158 4.191 4.340 0.015 0.000 0.209 119 L C 2.655 179.524 176.870 -0.001 0.000 1.071 119 L CA 2.237 57.075 54.840 -0.005 0.000 0.746 119 L CB -1.139 40.917 42.059 -0.004 0.000 0.890 119 L HN 0.830 nan 8.230 nan 0.000 0.432 120 T N -2.824 111.728 114.554 -0.004 0.000 2.849 120 T HA -0.187 4.172 4.350 0.015 0.000 0.270 120 T C 1.716 176.418 174.700 0.004 0.000 1.066 120 T CA 2.070 64.170 62.100 0.000 0.000 1.130 120 T CB -0.506 68.362 68.868 -0.001 0.000 0.864 120 T HN 0.518 nan 8.240 nan 0.000 0.481 121 T N 2.493 117.049 114.554 0.004 0.000 2.701 121 T HA 0.097 4.456 4.350 0.015 0.000 0.263 121 T C 1.899 176.607 174.700 0.014 0.000 1.040 121 T CA 1.513 63.620 62.100 0.010 0.000 1.147 121 T CB -0.437 68.438 68.868 0.011 0.000 0.865 121 T HN 0.350 nan 8.240 nan 0.000 0.426 122 L N 0.520 121.752 121.223 0.014 0.000 1.990 122 L HA -0.124 4.225 4.340 0.015 0.000 0.213 122 L C 2.556 179.434 176.870 0.013 0.000 1.072 122 L CA 1.546 56.397 54.840 0.018 0.000 0.755 122 L CB -0.928 41.143 42.059 0.019 0.000 0.889 122 L HN 0.259 nan 8.230 nan 0.000 0.432 123 I N -0.164 120.411 120.570 0.009 0.000 2.151 123 I HA -0.308 3.871 4.170 0.015 0.000 0.243 123 I C 2.580 178.701 176.117 0.007 0.000 1.080 123 I CA 1.850 63.153 61.300 0.006 0.000 1.339 123 I CB -0.734 37.268 38.000 0.004 0.000 1.039 123 I HN 0.301 nan 8.210 nan 0.000 0.409 124 T N 0.589 115.149 114.554 0.010 0.000 2.746 124 T HA -0.123 4.236 4.350 0.015 0.000 0.267 124 T C 1.721 176.431 174.700 0.018 0.000 1.039 124 T CA 1.427 63.535 62.100 0.014 0.000 1.142 124 T CB -0.351 68.527 68.868 0.017 0.000 0.866 124 T HN 0.308 nan 8.240 nan 0.000 0.444 125 N N 1.016 119.726 118.700 0.017 0.000 2.166 125 N HA -0.067 4.682 4.740 0.015 0.000 0.186 125 N C 2.061 177.577 175.510 0.010 0.000 1.019 125 N CA 1.404 54.463 53.050 0.016 0.000 0.856 125 N CB -0.720 37.776 38.487 0.015 0.000 0.993 125 N HN 0.414 nan 8.380 nan 0.000 0.426 126 T N 1.067 115.625 114.554 0.006 0.000 2.737 126 T HA -0.019 4.340 4.350 0.015 0.000 0.265 126 T C 2.379 177.074 174.700 -0.007 0.000 1.038 126 T CA 1.428 63.528 62.100 -0.000 0.000 1.144 126 T CB -0.729 68.140 68.868 0.001 0.000 0.866 126 T HN 0.221 nan 8.240 nan 0.000 0.434 127 V N 1.480 121.391 119.914 -0.006 0.000 2.295 127 V HA -0.115 4.014 4.120 0.015 0.000 0.246 127 V C 2.302 178.383 176.094 -0.021 0.000 1.049 127 V CA 2.677 64.966 62.300 -0.018 0.000 1.024 127 V CB -0.791 31.024 31.823 -0.014 0.000 0.648 127 V HN 0.447 nan 8.190 nan 0.000 0.447 128 E N 0.052 120.260 120.200 0.012 0.000 2.204 128 E HA -0.029 4.330 4.350 0.015 0.000 0.194 128 E C 2.132 178.771 176.600 0.065 0.000 0.989 128 E CA 1.274 57.708 56.400 0.058 0.000 0.824 128 E CB -0.205 29.558 29.700 0.104 0.000 0.756 128 E HN 0.723 nan 8.360 nan 0.000 0.477 129 A N 0.130 122.966 122.820 0.026 0.000 1.930 129 A HA -0.122 4.207 4.320 0.015 0.000 0.217 129 A C 1.993 179.569 177.584 -0.013 0.000 1.175 129 A CA 0.918 52.963 52.037 0.013 0.000 0.627 129 A CB -0.380 18.613 19.000 -0.012 0.000 0.815 129 A HN 0.298 nan 8.150 nan 0.000 0.443 130 L N -0.430 120.768 121.223 -0.041 0.000 2.109 130 L HA -0.091 4.258 4.340 0.015 0.000 0.207 130 L C 2.854 179.647 176.870 -0.129 0.000 1.086 130 L CA 1.751 56.551 54.840 -0.068 0.000 0.760 130 L CB -0.473 41.549 42.059 -0.061 0.000 0.910 130 L HN 0.453 nan 8.230 nan 0.000 0.437 131 I N -2.504 117.942 120.570 -0.207 0.000 2.252 131 I HA -0.112 4.067 4.170 0.015 0.000 0.245 131 I C 0.799 176.524 176.117 -0.653 0.000 1.102 131 I CA 1.420 62.438 61.300 -0.469 0.000 1.385 131 I CB -0.901 36.722 38.000 -0.628 0.000 1.064 131 I HN 0.069 nan 8.210 nan 0.000 0.414 132 F N 1.511 121.447 119.950 -0.023 0.000 2.443 132 F HA 0.463 4.999 4.527 0.015 0.000 0.369 132 F C -1.659 174.121 175.800 -0.034 0.000 1.090 132 F CA -2.667 55.318 58.000 -0.026 0.000 1.129 132 F CB 0.978 39.963 39.000 -0.025 0.000 1.367 132 F HN 0.043 nan 8.300 nan 0.000 0.465 133 P HA -0.036 nan 4.420 nan 0.000 0.227 133 P C 0.123 177.438 177.300 0.024 0.000 1.161 133 P CA 0.821 63.939 63.100 0.029 0.000 0.788 133 P CB 0.204 31.902 31.700 -0.002 0.000 0.822 134 D N -0.559 119.871 120.400 0.051 0.000 2.894 134 D HA 0.362 5.010 4.640 0.015 0.000 0.248 134 D C 0.155 176.462 176.300 0.012 0.000 1.291 134 D CA -0.377 53.636 54.000 0.021 0.000 0.840 134 D CB -0.674 40.138 40.800 0.021 0.000 1.044 134 D HN 0.220 nan 8.370 nan 0.000 0.484 135 E N -0.834 119.372 120.200 0.011 0.000 2.343 135 E HA 0.547 4.906 4.350 0.015 0.000 0.278 135 E C -0.582 175.999 176.600 -0.032 0.000 0.910 135 E CA -0.978 55.411 56.400 -0.019 0.000 0.757 135 E CB 0.343 30.022 29.700 -0.035 0.000 1.218 135 E HN 0.325 nan 8.360 nan 0.000 0.435 136 F N 1.116 121.036 119.950 -0.049 0.000 2.484 136 F HA 0.538 5.074 4.527 0.015 0.000 0.355 136 F C 1.048 176.813 175.800 -0.058 0.000 1.170 136 F CA 0.141 58.102 58.000 -0.064 0.000 1.025 136 F CB -1.266 37.699 39.000 -0.059 0.000 1.107 136 F HN 1.162 nan 8.300 nan 0.000 0.589 137 S N 2.700 118.358 115.700 -0.070 0.000 2.499 137 S HA 0.683 5.162 4.470 0.015 0.000 0.279 137 S C 0.664 175.216 174.600 -0.080 0.000 1.219 137 S CA -0.138 58.030 58.200 -0.053 0.000 1.062 137 S CB 0.162 63.339 63.200 -0.038 0.000 0.978 137 S HN 2.113 nan 8.310 nan 0.000 0.489 138 S N 1.207 116.879 115.700 -0.047 0.000 2.531 138 S HA 0.645 5.124 4.470 0.015 0.000 0.279 138 S C 1.083 175.662 174.600 -0.035 0.000 1.305 138 S CA -0.019 58.157 58.200 -0.041 0.000 1.058 138 S CB -0.614 nan 63.200 nan 0.000 0.899 138 S HN 1.658 nan 8.310 nan 0.000 0.493 139 I N 1.865 122.401 120.570 -0.057 0.000 6.006 139 I HA 0.727 4.906 4.170 0.015 0.000 0.187 139 I C 1.219 177.400 176.117 0.106 0.000 0.901 139 I CA 0.758 62.063 61.300 0.009 0.000 1.529 139 I CB -1.240 nan 38.000 nan 0.000 1.326 139 I HN 1.185 nan 8.210 nan 0.000 0.447 140 I N 1.773 122.477 120.570 0.223 0.000 2.339 140 I HA 0.704 4.883 4.170 0.015 0.000 0.290 140 I C -2.385 173.851 176.117 0.199 0.000 0.994 140 I CA -2.359 59.049 61.300 0.180 0.000 1.191 140 I CB 0.347 nan 38.000 nan 0.000 1.343 140 I HN 0.621 nan 8.210 nan 0.000 0.458 141 P HA 0.448 nan 4.420 nan 0.000 0.267 141 P C 0.600 177.947 177.300 0.079 0.000 1.209 141 P CA 0.365 63.529 63.100 0.108 0.000 0.763 141 P CB 0.691 32.432 31.700 0.069 0.000 0.816 142 L N 3.668 124.936 121.223 0.074 0.000 2.606 142 L HA 0.151 4.500 4.340 0.015 0.000 0.148 142 L C 1.133 178.014 176.870 0.018 0.000 1.534 142 L CA 0.147 54.999 54.840 0.020 0.000 2.847 142 L CB -1.512 40.542 42.059 -0.007 0.000 2.929 142 L HN 0.400 nan 8.230 nan 0.000 0.814 143 E N -0.449 119.757 120.200 0.009 0.000 2.390 143 E HA 0.441 4.799 4.350 0.015 0.000 0.261 143 E C 0.651 177.263 176.600 0.020 0.000 1.076 143 E CA 0.089 56.495 56.400 0.011 0.000 0.905 143 E CB 0.338 30.041 29.700 0.004 0.000 0.984 143 E HN 1.316 nan 8.360 nan 0.000 0.427 144 Q N 0.284 120.096 119.800 0.020 0.000 2.317 144 Q HA 0.369 4.717 4.340 0.015 0.000 0.286 144 Q C 1.176 177.189 176.000 0.023 0.000 1.198 144 Q CA 0.595 56.412 55.803 0.023 0.000 0.973 144 Q CB -0.904 27.848 28.738 0.023 0.000 1.207 144 Q HN 1.479 nan 8.270 nan 0.000 0.416 145 G N -1.247 107.569 108.800 0.026 0.000 2.175 145 G HA2 0.320 4.288 3.960 0.015 0.000 0.182 145 G HA3 0.320 4.288 3.960 0.015 0.000 0.182 145 G C 0.204 175.122 174.900 0.030 0.000 1.003 145 G CA -0.120 44.996 45.100 0.026 0.000 0.666 145 G HN 2.218 nan 8.290 nan 0.000 0.506 146 I N -0.667 119.925 120.570 0.037 0.000 2.531 146 I HA 0.976 5.155 4.170 0.015 0.000 0.283 146 I C -0.126 176.035 176.117 0.073 0.000 1.083 146 I CA 0.174 61.504 61.300 0.049 0.000 1.071 146 I CB 0.681 38.704 38.000 0.039 0.000 1.210 146 I HN 1.186 nan 8.210 nan 0.000 0.450 147 E N 3.508 123.761 120.200 0.088 0.000 2.248 147 E HA 0.787 5.146 4.350 0.015 0.000 0.272 147 E C -0.917 175.805 176.600 0.204 0.000 1.008 147 E CA -0.604 55.867 56.400 0.119 0.000 0.856 147 E CB 1.960 31.707 29.700 0.078 0.000 1.120 147 E HN 1.630 nan 8.360 nan 0.000 0.397 148 F N 1.993 121.966 119.950 0.038 0.000 2.363 148 F HA 0.566 5.102 4.527 0.015 0.000 0.366 148 F C -0.003 175.839 175.800 0.070 0.000 1.083 148 F CA -1.202 56.833 58.000 0.058 0.000 1.176 148 F CB -0.024 39.012 39.000 0.061 0.000 1.432 148 F HN 0.726 nan 8.300 nan 0.000 0.482 149 L N 2.134 123.279 121.223 -0.130 0.000 2.448 149 L HA 0.888 5.237 4.340 0.015 0.000 0.258 149 L C -0.105 176.554 176.870 -0.352 0.000 1.104 149 L CA -0.275 54.442 54.840 -0.206 0.000 0.800 149 L CB 1.073 43.079 42.059 -0.089 0.000 1.241 149 L HN 0.583 nan 8.230 nan 0.000 0.472 150 S N -1.435 114.083 115.700 -0.303 0.000 2.543 150 S HA 0.862 5.341 4.470 0.015 0.000 0.271 150 S C -1.039 173.403 174.600 -0.262 0.000 1.148 150 S CA 0.296 58.262 58.200 -0.390 0.000 0.914 150 S CB 0.910 63.729 63.200 -0.634 0.000 1.096 150 S HN 2.468 nan 8.310 nan 0.000 0.471 151 V N 3.114 122.888 119.914 -0.233 0.000 2.876 151 V HA 0.777 4.906 4.120 0.015 0.000 0.312 151 V C -0.795 175.213 176.094 -0.144 0.000 1.085 151 V CA -1.230 60.980 62.300 -0.150 0.000 0.945 151 V CB 2.158 33.923 31.823 -0.096 0.000 1.017 151 V HN 0.802 nan 8.190 nan 0.000 0.428 152 N N 2.300 120.938 118.700 -0.103 0.000 2.438 152 N HA 0.640 5.389 4.740 0.015 0.000 0.282 152 N C -0.172 175.308 175.510 -0.050 0.000 1.037 152 N CA 0.185 53.188 53.050 -0.079 0.000 0.942 152 N CB 1.905 40.352 38.487 -0.066 0.000 1.136 152 N HN 1.095 nan 8.380 nan 0.000 0.481 153 V N 0.335 120.225 119.914 -0.040 0.000 2.421 153 V HA 0.392 4.521 4.120 0.015 0.000 0.271 153 V C 0.946 177.029 176.094 -0.019 0.000 1.031 153 V CA -0.277 62.008 62.300 -0.025 0.000 1.032 153 V CB -0.901 30.911 31.823 -0.018 0.000 1.009 153 V HN 0.713 nan 8.190 nan 0.000 0.477 154 E N 3.433 123.623 120.200 -0.016 0.000 2.343 154 E HA 0.528 4.887 4.350 0.015 0.000 0.269 154 E C 1.082 177.677 176.600 -0.008 0.000 1.047 154 E CA 0.341 56.735 56.400 -0.011 0.000 0.874 154 E CB 0.511 30.206 29.700 -0.008 0.000 1.033 154 E HN 1.468 nan 8.360 nan 0.000 0.409 155 E N 0.158 120.354 120.200 -0.006 0.000 2.058 155 E HA -0.143 4.216 4.350 0.015 0.000 0.194 155 E C 1.873 178.471 176.600 -0.004 0.000 0.997 155 E CA 2.067 58.464 56.400 -0.004 0.000 0.801 155 E CB -1.200 28.498 29.700 -0.003 0.000 0.746 155 E HN 0.995 nan 8.360 nan 0.000 0.450 156 D N 0.533 120.931 120.400 -0.004 0.000 2.319 156 D HA 0.274 4.923 4.640 0.015 0.000 0.230 156 D C 1.245 177.542 176.300 -0.005 0.000 1.094 156 D CA 0.711 54.709 54.000 -0.003 0.000 0.856 156 D CB -0.577 40.222 40.800 -0.002 0.000 0.915 156 D HN 0.635 nan 8.370 nan 0.000 0.517 157 S N -0.005 115.691 115.700 -0.006 0.000 2.592 157 S HA 0.362 4.841 4.470 0.015 0.000 0.271 157 S C -1.135 173.461 174.600 -0.007 0.000 1.326 157 S CA -0.533 57.663 58.200 -0.008 0.000 1.024 157 S CB 1.919 65.113 63.200 -0.010 0.000 0.921 157 S HN 0.093 nan 8.310 nan 0.000 0.527 158 P HA 0.026 nan 4.420 nan 0.000 0.219 158 P C 1.742 179.040 177.300 -0.005 0.000 1.150 158 P CA 1.224 64.321 63.100 -0.006 0.000 0.814 158 P CB -0.527 31.169 31.700 -0.006 0.000 0.787 159 V N 0.506 120.416 119.914 -0.006 0.000 2.626 159 V HA -0.086 4.042 4.120 0.015 0.000 0.252 159 V C 1.562 177.654 176.094 -0.003 0.000 1.067 159 V CA 1.295 63.592 62.300 -0.005 0.000 1.081 159 V CB -0.961 30.857 31.823 -0.007 0.000 0.686 159 V HN -0.143 nan 8.190 nan 0.000 0.468 160 V N 1.412 121.324 119.914 -0.004 0.000 2.599 160 V HA 0.499 4.627 4.120 0.015 0.000 0.300 160 V C 1.581 177.675 176.094 -0.001 0.000 1.034 160 V CA 1.200 63.499 62.300 -0.002 0.000 1.115 160 V CB 0.031 31.853 31.823 -0.003 0.000 0.934 160 V HN 1.265 nan 8.190 nan 0.000 0.485 161 G N 2.806 111.607 108.800 0.001 0.000 2.137 161 G HA2 -0.125 3.844 3.960 0.015 0.000 0.237 161 G HA3 -0.125 3.844 3.960 0.015 0.000 0.237 161 G C 0.060 174.961 174.900 0.002 0.000 1.002 161 G CA 0.354 45.455 45.100 0.002 0.000 0.702 161 G HN 1.217 nan 8.290 nan 0.000 0.515 162 K N -0.740 119.661 120.400 0.003 0.000 2.259 162 K HA 0.992 5.321 4.320 0.015 0.000 0.252 162 K C 0.119 176.722 176.600 0.005 0.000 0.936 162 K CA 0.544 56.833 56.287 0.003 0.000 0.810 162 K CB 0.919 33.420 32.500 0.003 0.000 1.143 162 K HN 1.588 nan 8.250 nan 0.000 0.427 163 K N 0.534 120.937 120.400 0.006 0.000 2.350 163 K HA 0.636 4.965 4.320 0.015 0.000 0.279 163 K C 1.595 178.201 176.600 0.009 0.000 1.027 163 K CA 0.295 56.586 56.287 0.007 0.000 0.969 163 K CB 0.053 32.558 32.500 0.007 0.000 0.954 163 K HN 1.726 nan 8.250 nan 0.000 0.474 164 L N 1.690 122.920 121.223 0.011 0.000 2.191 164 L HA 0.006 4.355 4.340 0.015 0.000 0.212 164 L C 2.804 179.682 176.870 0.013 0.000 1.103 164 L CA 2.933 57.782 54.840 0.014 0.000 0.769 164 L CB -2.201 39.869 42.059 0.018 0.000 0.908 164 L HN 1.043 nan 8.230 nan 0.000 0.438 165 K N 0.068 120.475 120.400 0.011 0.000 2.062 165 K HA -0.048 4.281 4.320 0.015 0.000 0.205 165 K C 2.119 178.724 176.600 0.008 0.000 1.051 165 K CA 2.036 58.329 56.287 0.010 0.000 0.941 165 K CB -1.928 30.577 32.500 0.009 0.000 0.719 165 K HN 0.866 nan 8.250 nan 0.000 0.440 166 D N -0.325 120.079 120.400 0.007 0.000 2.269 166 D HA 0.391 5.040 4.640 0.015 0.000 0.208 166 D C 1.251 177.554 176.300 0.006 0.000 0.963 166 D CA 0.997 55.000 54.000 0.006 0.000 0.864 166 D CB -0.933 39.870 40.800 0.005 0.000 0.936 166 D HN 0.785 nan 8.370 nan 0.000 0.505 167 L N 1.008 122.235 121.223 0.007 0.000 2.477 167 L HA 0.551 4.900 4.340 0.015 0.000 0.272 167 L C -2.004 174.870 176.870 0.007 0.000 1.157 167 L CA -1.179 53.665 54.840 0.007 0.000 0.889 167 L CB -0.134 41.930 42.059 0.008 0.000 1.158 167 L HN 0.175 nan 8.230 nan 0.000 0.473 168 P HA 0.559 nan 4.420 nan 0.000 0.241 168 P C -0.211 177.093 177.300 0.007 0.000 1.780 168 P CA -0.092 63.011 63.100 0.006 0.000 1.111 168 P CB 0.271 31.974 31.700 0.004 0.000 1.852 169 L N 4.183 125.411 121.223 0.009 0.000 2.357 169 L HA 0.700 5.049 4.340 0.015 0.000 0.273 169 L C -1.751 175.126 176.870 0.011 0.000 1.080 169 L CA -2.037 52.810 54.840 0.011 0.000 0.803 169 L CB -0.915 41.153 42.059 0.016 0.000 1.174 169 L HN 0.160 nan 8.230 nan 0.000 0.443 170 P HA 0.480 nan 4.420 nan 0.000 0.271 170 P C 1.322 178.630 177.300 0.014 0.000 1.233 170 P CA 0.451 63.557 63.100 0.011 0.000 0.789 170 P CB 0.388 32.094 31.700 0.011 0.000 0.951 171 R N 0.769 121.277 120.500 0.012 0.000 2.091 171 R HA -0.086 4.263 4.340 0.015 0.000 0.238 171 R C 1.620 177.930 176.300 0.016 0.000 1.136 171 R CA 2.549 58.656 56.100 0.013 0.000 0.959 171 R CB -2.145 28.161 30.300 0.010 0.000 0.856 171 R HN 0.748 nan 8.270 nan 0.000 0.437 172 D N 0.520 120.930 120.400 0.017 0.000 2.561 172 D HA 0.386 5.035 4.640 0.015 0.000 0.232 172 D C 0.414 176.730 176.300 0.028 0.000 1.198 172 D CA 0.399 54.411 54.000 0.020 0.000 0.826 172 D CB -0.295 40.516 40.800 0.019 0.000 0.992 172 D HN 0.737 nan 8.370 nan 0.000 0.490 173 S N -2.199 113.518 115.700 0.029 0.000 2.513 173 S HA 0.773 5.251 4.470 0.015 0.000 0.299 173 S C -0.306 174.319 174.600 0.042 0.000 1.087 173 S CA -0.269 57.953 58.200 0.038 0.000 1.012 173 S CB 1.437 64.657 63.200 0.032 0.000 1.044 173 S HN 1.249 nan 8.310 nan 0.000 0.485 174 I N -0.100 120.505 120.570 0.058 0.000 2.478 174 I HA 0.863 5.042 4.170 0.015 0.000 0.287 174 I C 0.323 176.490 176.117 0.083 0.000 1.042 174 I CA -1.115 60.222 61.300 0.061 0.000 1.067 174 I CB 0.564 38.599 38.000 0.058 0.000 1.233 174 I HN 1.274 nan 8.210 nan 0.000 0.431 175 I N 4.487 125.099 120.570 0.070 0.000 2.349 175 I HA 0.666 4.845 4.170 0.015 0.000 0.302 175 I C 1.393 177.571 176.117 0.101 0.000 1.180 175 I CA 0.419 61.769 61.300 0.083 0.000 1.405 175 I CB -0.513 37.522 38.000 0.058 0.000 1.474 175 I HN 1.620 nan 8.210 nan 0.000 0.632 176 A N 3.796 126.705 122.820 0.148 0.000 1.858 176 A HA 0.479 4.808 4.320 0.015 0.000 0.216 176 A C 1.533 179.188 177.584 0.118 0.000 1.190 176 A CA 1.702 53.823 52.037 0.140 0.000 0.617 176 A CB -0.089 19.036 19.000 0.209 0.000 0.827 176 A HN 2.409 nan 8.150 nan 0.000 0.443 177 A N -2.551 120.370 122.820 0.169 0.000 2.488 177 A HA 0.600 4.929 4.320 0.015 0.000 0.295 177 A C -0.519 177.187 177.584 0.205 0.000 1.045 177 A CA 0.116 52.236 52.037 0.139 0.000 0.703 177 A CB 0.361 19.401 19.000 0.067 0.000 1.271 177 A HN 1.602 nan 8.150 nan 0.000 0.400 178 I N 0.527 121.178 120.570 0.136 0.000 2.440 178 I HA 0.842 5.021 4.170 0.015 0.000 0.294 178 I C 0.286 176.481 176.117 0.130 0.000 0.995 178 I CA -0.229 61.145 61.300 0.124 0.000 1.306 178 I CB 0.942 38.984 38.000 0.071 0.000 1.407 178 I HN 1.774 nan 8.210 nan 0.000 0.501 179 V N 4.480 124.475 119.914 0.136 0.000 2.327 179 V HA 0.797 4.926 4.120 0.015 0.000 0.272 179 V C 0.418 176.554 176.094 0.070 0.000 1.019 179 V CA -0.566 61.809 62.300 0.125 0.000 0.814 179 V CB 0.689 32.639 31.823 0.213 0.000 1.040 179 V HN 1.517 nan 8.190 nan 0.000 0.440 180 R N 3.624 124.154 120.500 0.050 0.000 2.248 180 R HA 0.597 4.946 4.340 0.015 0.000 0.337 180 R C 1.170 177.487 176.300 0.028 0.000 1.106 180 R CA 0.216 56.335 56.100 0.032 0.000 0.959 180 R CB 0.231 30.546 30.300 0.026 0.000 1.075 180 R HN 2.616 nan 8.270 nan 0.000 0.480 181 G N 0.839 109.653 108.800 0.023 0.000 2.338 181 G HA2 0.167 4.136 3.960 0.015 0.000 0.296 181 G HA3 0.167 4.136 3.960 0.015 0.000 0.296 181 G C 1.266 176.181 174.900 0.024 0.000 1.040 181 G CA 0.907 46.018 45.100 0.020 0.000 1.004 181 G HN 2.437 nan 8.290 nan 0.000 0.509 182 G N -3.330 105.491 108.800 0.035 0.000 2.198 182 G HA2 0.321 4.290 3.960 0.015 0.000 0.257 182 G HA3 0.321 4.290 3.960 0.015 0.000 0.257 182 G C 0.620 175.542 174.900 0.035 0.000 1.042 182 G CA 1.069 46.192 45.100 0.038 0.000 0.791 182 G HN 2.432 nan 8.290 nan 0.000 0.502 183 V N -1.814 118.123 119.914 0.039 0.000 2.668 183 V HA 0.976 5.105 4.120 0.015 0.000 0.304 183 V C 0.486 176.605 176.094 0.041 0.000 1.071 183 V CA -0.404 61.916 62.300 0.033 0.000 0.894 183 V CB 1.581 33.418 31.823 0.024 0.000 1.008 183 V HN 1.829 nan 8.190 nan 0.000 0.425 184 L N 3.548 124.791 121.223 0.034 0.000 2.410 184 L HA 0.862 5.211 4.340 0.015 0.000 0.273 184 L C 0.349 177.238 176.870 0.032 0.000 1.144 184 L CA 0.202 55.063 54.840 0.036 0.000 0.863 184 L CB 0.415 42.484 42.059 0.016 0.000 1.140 184 L HN 2.286 nan 8.230 nan 0.000 0.463 185 V N 3.128 123.067 119.914 0.042 0.000 2.378 185 V HA 0.764 4.893 4.120 0.015 0.000 0.288 185 V C 0.434 176.549 176.094 0.036 0.000 1.016 185 V CA -0.405 61.916 62.300 0.035 0.000 0.840 185 V CB 1.174 33.019 31.823 0.037 0.000 0.994 185 V HN 1.974 nan 8.190 nan 0.000 0.431 186 V N 6.184 126.113 119.914 0.025 0.000 2.421 186 V HA 0.533 4.662 4.120 0.015 0.000 0.271 186 V C -1.277 174.832 176.094 0.025 0.000 1.031 186 V CA -1.592 60.722 62.300 0.023 0.000 1.032 186 V CB 0.544 32.376 31.823 0.014 0.000 1.009 186 V HN 0.758 nan 8.190 nan 0.000 0.477 187 P HA 0.315 nan 4.420 nan 0.000 0.267 187 P C -0.304 177.011 177.300 0.024 0.000 1.328 187 P CA -0.151 62.968 63.100 0.031 0.000 0.990 187 P CB 0.758 32.483 31.700 0.041 0.000 1.168 188 R N 2.369 122.881 120.500 0.019 0.000 2.531 188 R HA 0.482 4.831 4.340 0.015 0.000 0.260 188 R C 1.976 178.285 176.300 0.015 0.000 1.144 188 R CA 0.422 56.531 56.100 0.015 0.000 1.171 188 R CB -0.583 29.725 30.300 0.012 0.000 1.199 188 R HN 0.348 nan 8.270 nan 0.000 0.594 189 G N -0.856 107.951 108.800 0.012 0.000 2.433 189 G HA2 -0.281 3.688 3.960 0.015 0.000 0.216 189 G HA3 -0.281 3.688 3.960 0.015 0.000 0.216 189 G C 1.068 175.975 174.900 0.011 0.000 1.186 189 G CA 1.083 46.190 45.100 0.011 0.000 0.779 189 G HN 0.797 nan 8.290 nan 0.000 0.543 190 D N 0.292 120.698 120.400 0.010 0.000 2.371 190 D HA 0.287 4.936 4.640 0.015 0.000 0.234 190 D C 1.115 177.421 176.300 0.010 0.000 1.049 190 D CA 0.844 54.849 54.000 0.009 0.000 0.907 190 D CB -0.637 40.168 40.800 0.008 0.000 0.891 190 D HN 0.309 nan 8.370 nan 0.000 0.531 191 T N 0.734 115.296 114.554 0.012 0.000 2.870 191 T HA 0.537 4.896 4.350 0.015 0.000 0.300 191 T C 0.264 174.972 174.700 0.013 0.000 0.989 191 T CA 0.404 62.513 62.100 0.014 0.000 1.139 191 T CB 1.204 70.083 68.868 0.018 0.000 0.920 191 T HN 0.605 nan 8.240 nan 0.000 0.537 192 E N 0.723 120.930 120.200 0.012 0.000 2.171 192 E HA 0.661 5.020 4.350 0.015 0.000 0.271 192 E C -0.064 176.542 176.600 0.011 0.000 0.916 192 E CA -0.860 55.545 56.400 0.010 0.000 0.774 192 E CB 0.825 30.530 29.700 0.008 0.000 1.128 192 E HN 0.954 nan 8.360 nan 0.000 0.403 193 I N 1.116 121.691 120.570 0.009 0.000 2.452 193 I HA 0.731 4.909 4.170 0.015 0.000 0.287 193 I C 0.730 176.850 176.117 0.005 0.000 1.079 193 I CA -0.053 61.252 61.300 0.008 0.000 1.387 193 I CB -0.271 37.733 38.000 0.006 0.000 1.404 193 I HN 1.263 nan 8.210 nan 0.000 0.522 194 L N 4.320 125.546 121.223 0.005 0.000 2.365 194 L HA 0.921 5.270 4.340 0.015 0.000 0.267 194 L C 0.868 177.738 176.870 0.000 0.000 1.033 194 L CA -0.397 54.445 54.840 0.003 0.000 0.802 194 L CB 0.921 42.983 42.059 0.005 0.000 1.267 194 L HN 1.179 nan 8.230 nan 0.000 0.457 195 S N -0.056 115.644 115.700 -0.001 0.000 2.562 195 S HA 0.480 4.959 4.470 0.015 0.000 0.281 195 S C 1.403 176.001 174.600 -0.004 0.000 1.333 195 S CA 0.903 59.101 58.200 -0.003 0.000 1.052 195 S CB 0.103 63.301 63.200 -0.003 0.000 0.884 195 S HN 2.825 nan 8.310 nan 0.000 0.506 196 G N 2.155 110.950 108.800 -0.007 0.000 2.155 196 G HA2 -0.199 3.770 3.960 0.015 0.000 0.257 196 G HA3 -0.199 3.770 3.960 0.015 0.000 0.257 196 G C -0.002 174.893 174.900 -0.008 0.000 0.983 196 G CA 0.645 45.740 45.100 -0.008 0.000 0.676 196 G HN 1.208 nan 8.290 nan 0.000 0.528 197 D N -0.357 120.038 120.400 -0.008 0.000 2.277 197 D HA 0.792 5.441 4.640 0.015 0.000 0.250 197 D C 0.152 176.439 176.300 -0.023 0.000 1.032 197 D CA 0.142 54.139 54.000 -0.005 0.000 0.947 197 D CB 0.864 41.667 40.800 0.005 0.000 1.159 197 D HN 0.513 nan 8.370 nan 0.000 0.460 198 K N -0.238 120.148 120.400 -0.023 0.000 2.559 198 K HA 0.585 4.914 4.320 0.015 0.000 0.249 198 K C -1.080 175.477 176.600 -0.071 0.000 0.958 198 K CA -0.397 55.840 56.287 -0.083 0.000 0.901 198 K CB 0.875 33.309 32.500 -0.111 0.000 1.124 198 K HN 0.641 nan 8.250 nan 0.000 0.437 199 L N 4.950 126.117 121.223 -0.093 0.000 2.257 199 L HA 0.510 4.858 4.340 0.015 0.000 0.290 199 L C -0.899 175.912 176.870 -0.098 0.000 1.044 199 L CA -0.626 54.199 54.840 -0.025 0.000 0.810 199 L CB -0.349 nan 42.059 nan 0.000 1.193 199 L HN 0.616 nan 8.230 nan 0.000 0.425 200 Y N 2.286 122.570 120.300 -0.026 0.000 2.319 200 Y HA 0.624 5.182 4.550 0.015 0.000 0.328 200 Y C 0.432 176.332 175.900 0.001 0.000 1.133 200 Y CA -0.230 57.825 58.100 -0.074 0.000 1.265 200 Y CB 1.746 40.212 38.460 0.009 0.000 1.218 200 Y HN 0.490 nan 8.280 nan 0.000 0.508 201 V N 3.919 123.887 119.914 0.089 0.000 2.638 201 V HA 0.658 4.787 4.120 0.015 0.000 0.306 201 V C -0.155 176.075 176.094 0.227 0.000 1.052 201 V CA -1.025 61.353 62.300 0.130 0.000 0.885 201 V CB 1.579 33.428 31.823 0.043 0.000 0.999 201 V HN 0.613 nan 8.190 nan 0.000 0.424 202 I N 4.488 125.220 120.570 0.270 0.000 2.339 202 I HA 0.926 5.105 4.170 0.015 0.000 0.290 202 I C -0.619 175.582 176.117 0.140 0.000 0.994 202 I CA -0.528 60.934 61.300 0.270 0.000 1.191 202 I CB 1.493 39.625 38.000 0.221 0.000 1.343 202 I HN 0.576 nan 8.210 nan 0.000 0.458 203 V N 4.884 124.868 119.914 0.116 0.000 2.888 203 V HA 0.774 4.903 4.120 0.015 0.000 0.309 203 V C 0.448 176.578 176.094 0.060 0.000 1.114 203 V CA -0.048 62.294 62.300 0.071 0.000 0.940 203 V CB 2.616 34.470 31.823 0.052 0.000 1.021 203 V HN 1.591 nan 8.190 nan 0.000 0.426 204 S N 5.071 120.797 115.700 0.043 0.000 2.564 204 S HA 0.499 4.978 4.470 0.015 0.000 0.278 204 S C 1.358 175.976 174.600 0.030 0.000 1.333 204 S CA 0.227 58.448 58.200 0.035 0.000 1.048 204 S CB 1.547 64.763 63.200 0.026 0.000 0.900 204 S HN 1.790 nan 8.310 nan 0.000 0.505 205 A N 2.324 125.161 122.820 0.028 0.000 1.948 205 A HA -0.128 4.201 4.320 0.015 0.000 0.220 205 A C 1.952 179.546 177.584 0.016 0.000 1.177 205 A CA 1.459 53.509 52.037 0.022 0.000 0.636 205 A CB -0.738 18.275 19.000 0.022 0.000 0.815 205 A HN 0.917 nan 8.150 nan 0.000 0.449 206 E N -0.466 119.743 120.200 0.016 0.000 2.526 206 E HA 0.122 4.481 4.350 0.015 0.000 0.198 206 E C 0.959 177.566 176.600 0.011 0.000 1.091 206 E CA 0.811 57.218 56.400 0.012 0.000 0.880 206 E CB -0.255 29.452 29.700 0.011 0.000 0.873 206 E HN 0.648 nan 8.360 nan 0.000 0.527 207 A N -0.104 122.724 122.820 0.013 0.000 2.716 207 A HA 0.287 4.616 4.320 0.015 0.000 0.252 207 A C 1.823 179.414 177.584 0.012 0.000 1.144 207 A CA 0.365 52.409 52.037 0.012 0.000 0.995 207 A CB 0.082 19.091 19.000 0.015 0.000 1.252 207 A HN 0.157 nan 8.150 nan 0.000 0.593 208 K N -0.162 120.245 120.400 0.012 0.000 2.057 208 K HA 0.053 4.381 4.320 0.015 0.000 0.206 208 K C 1.997 178.598 176.600 0.000 0.000 1.050 208 K CA 2.233 58.526 56.287 0.009 0.000 0.935 208 K CB -1.367 31.140 32.500 0.010 0.000 0.715 208 K HN 0.857 nan 8.250 nan 0.000 0.439 209 E N 0.966 121.165 120.200 -0.002 0.000 2.058 209 E HA -0.182 4.177 4.350 0.015 0.000 0.194 209 E C 2.329 178.924 176.600 -0.008 0.000 0.997 209 E CA 2.197 58.592 56.400 -0.008 0.000 0.801 209 E CB -1.525 28.171 29.700 -0.007 0.000 0.746 209 E HN 0.715 nan 8.360 nan 0.000 0.450 210 T N -0.177 114.375 114.554 -0.003 0.000 2.896 210 T HA 0.165 4.524 4.350 0.015 0.000 0.263 210 T C 2.410 177.108 174.700 -0.002 0.000 1.050 210 T CA 1.578 63.676 62.100 -0.003 0.000 1.140 210 T CB -0.462 68.406 68.868 0.000 0.000 0.877 210 T HN 0.559 nan 8.240 nan 0.000 0.457 211 V N 1.739 121.654 119.914 0.001 0.000 2.343 211 V HA -0.074 4.055 4.120 0.015 0.000 0.247 211 V C 2.634 178.725 176.094 -0.005 0.000 1.051 211 V CA 2.875 65.177 62.300 0.002 0.000 1.036 211 V CB -1.557 30.271 31.823 0.009 0.000 0.654 211 V HN 0.571 nan 8.190 nan 0.000 0.451 212 E N 0.284 120.477 120.200 -0.011 0.000 2.072 212 E HA -0.111 4.248 4.350 0.015 0.000 0.190 212 E C 2.180 178.768 176.600 -0.020 0.000 0.982 212 E CA 2.361 58.749 56.400 -0.019 0.000 0.803 212 E CB -1.105 28.580 29.700 -0.025 0.000 0.755 212 E HN 1.012 nan 8.360 nan 0.000 0.453 213 E N 0.801 120.991 120.200 -0.017 0.000 2.160 213 E HA -0.193 4.165 4.350 0.015 0.000 0.195 213 E C 2.342 178.934 176.600 -0.013 0.000 0.991 213 E CA 2.416 58.806 56.400 -0.016 0.000 0.810 213 E CB -1.301 28.391 29.700 -0.014 0.000 0.742 213 E HN 0.803 nan 8.360 nan 0.000 0.466 214 T N -2.793 111.755 114.554 -0.009 0.000 2.852 214 T HA 0.216 4.575 4.350 0.015 0.000 0.256 214 T C 2.431 177.127 174.700 -0.008 0.000 1.038 214 T CA 2.191 64.288 62.100 -0.006 0.000 1.141 214 T CB -0.649 68.218 68.868 -0.002 0.000 0.869 214 T HN 0.760 nan 8.240 nan 0.000 0.439 215 L N 1.251 122.468 121.223 -0.009 0.000 2.109 215 L HA 0.686 5.035 4.340 0.015 0.000 0.207 215 L C 2.004 178.864 176.870 -0.017 0.000 1.086 215 L CA 1.672 56.506 54.840 -0.011 0.000 0.760 215 L CB -1.889 40.163 42.059 -0.013 0.000 0.910 215 L HN 0.774 nan 8.230 nan 0.000 0.437 216 L N 0.000 121.211 121.223 -0.020 0.000 2.949 216 L HA 0.000 4.349 4.340 0.015 0.000 0.249 216 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 216 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502