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 1nz2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDEFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 1 G C 0.000 174.848 174.900 -0.087 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 L N 2.091 123.240 121.223 -0.123 0.000 2.341 2 L HA 0.740 5.083 4.340 0.006 0.000 0.267 2 L C 0.775 177.570 176.870 -0.125 0.000 1.009 2 L CA -0.692 53.952 54.840 -0.326 0.000 0.819 2 L CB 2.093 43.524 42.059 -1.046 0.000 1.323 2 L HN 0.260 nan 8.230 nan 0.000 0.425 3 S N -1.010 114.630 115.700 -0.100 0.000 2.645 3 S HA 0.171 4.644 4.470 0.006 0.000 0.266 3 S C 0.643 175.315 174.600 0.120 0.000 1.258 3 S CA -0.166 58.050 58.200 0.027 0.000 0.990 3 S CB 1.001 64.202 63.200 0.002 0.000 0.967 3 S HN 0.721 nan 8.310 nan 0.000 0.556 4 D N 1.191 121.689 120.400 0.164 0.000 2.144 4 D HA -0.021 4.623 4.640 0.006 0.000 0.199 4 D C 2.043 178.433 176.300 0.149 0.000 0.984 4 D CA 1.750 55.877 54.000 0.211 0.000 0.834 4 D CB -0.936 39.948 40.800 0.140 0.000 0.955 4 D HN 0.677 nan 8.370 nan 0.000 0.465 5 G N 0.092 108.940 108.800 0.079 0.000 2.476 5 G HA2 -0.319 3.644 3.960 0.006 0.000 0.218 5 G HA3 -0.319 3.644 3.960 0.006 0.000 0.218 5 G C 1.613 176.534 174.900 0.035 0.000 1.164 5 G CA 0.983 46.113 45.100 0.049 0.000 0.768 5 G HN 0.401 nan 8.290 nan 0.000 0.560 6 E N -0.525 119.664 120.200 -0.019 0.000 2.106 6 E HA -0.118 4.236 4.350 0.006 0.000 0.192 6 E C 2.223 178.771 176.600 -0.087 0.000 0.984 6 E CA 0.700 57.037 56.400 -0.106 0.000 0.806 6 E CB -0.200 29.364 29.700 -0.227 0.000 0.750 6 E HN 0.729 nan 8.360 nan 0.000 0.458 7 W N 1.525 122.830 121.300 0.009 0.000 2.388 7 W HA -0.149 4.517 4.660 0.011 0.000 0.294 7 W C 2.544 179.070 176.519 0.012 0.000 1.212 7 W CA 0.667 58.015 57.345 0.006 0.000 1.271 7 W CB -0.021 29.440 29.460 0.001 0.000 1.126 7 W HN 0.148 nan 8.180 nan 0.000 0.535 8 Q N 0.176 120.114 119.800 0.230 0.000 2.061 8 Q HA -0.315 4.028 4.340 0.006 0.000 0.204 8 Q C 2.348 178.419 176.000 0.119 0.000 0.984 8 Q CA 1.693 57.583 55.803 0.145 0.000 0.846 8 Q CB -0.274 28.524 28.738 0.100 0.000 0.902 8 Q HN 0.090 nan 8.270 nan 0.000 0.421 9 Q N -0.118 119.738 119.800 0.093 0.000 2.084 9 Q HA -0.109 4.234 4.340 0.006 0.000 0.202 9 Q C 2.014 178.080 176.000 0.110 0.000 0.978 9 Q CA 1.432 57.282 55.803 0.078 0.000 0.844 9 Q CB -0.446 28.316 28.738 0.039 0.000 0.898 9 Q HN 0.306 nan 8.270 nan 0.000 0.426 10 V N 0.650 120.639 119.914 0.124 0.000 2.332 10 V HA -0.259 3.864 4.120 0.006 0.000 0.248 10 V C 2.378 178.593 176.094 0.203 0.000 1.055 10 V CA 1.670 64.067 62.300 0.161 0.000 1.038 10 V CB -0.571 31.359 31.823 0.178 0.000 0.651 10 V HN 0.316 nan 8.190 nan 0.000 0.450 11 L N 0.126 121.469 121.223 0.199 0.000 2.240 11 L HA -0.088 4.255 4.340 0.006 0.000 0.211 11 L C 2.373 179.341 176.870 0.162 0.000 1.106 11 L CA 1.508 56.460 54.840 0.187 0.000 0.793 11 L CB -0.710 41.432 42.059 0.139 0.000 0.927 11 L HN 0.455 nan 8.230 nan 0.000 0.446 12 N N 0.398 119.171 118.700 0.121 0.000 2.084 12 N HA -0.165 4.579 4.740 0.006 0.000 0.190 12 N C 1.716 177.254 175.510 0.047 0.000 1.030 12 N CA 1.474 54.568 53.050 0.074 0.000 0.849 12 N CB -0.117 38.407 38.487 0.061 0.000 1.012 12 N HN -0.005 nan 8.380 nan 0.000 0.423 13 V N -0.142 119.813 119.914 0.069 0.000 2.343 13 V HA -0.200 3.923 4.120 0.006 0.000 0.247 13 V C 2.024 178.097 176.094 -0.035 0.000 1.051 13 V CA 1.611 63.906 62.300 -0.007 0.000 1.036 13 V CB -0.865 30.989 31.823 0.053 0.000 0.654 13 V HN 0.512 nan 8.190 nan 0.000 0.451 14 W N 1.177 122.408 121.300 -0.114 0.000 2.350 14 W HA -0.154 4.508 4.660 0.004 0.000 0.289 14 W C 2.178 178.605 176.519 -0.154 0.000 1.215 14 W CA 1.405 58.669 57.345 -0.135 0.000 1.236 14 W CB -0.330 29.085 29.460 -0.075 0.000 1.130 14 W HN 0.396 nan 8.180 nan 0.000 0.541 15 G N 0.890 109.663 108.800 -0.046 0.000 2.442 15 G HA2 -0.316 3.647 3.960 0.006 0.000 0.219 15 G HA3 -0.316 3.647 3.960 0.006 0.000 0.219 15 G C 1.534 176.285 174.900 -0.249 0.000 1.141 15 G CA 1.091 46.122 45.100 -0.116 0.000 0.763 15 G HN 0.265 nan 8.290 nan 0.000 0.554 16 K N -0.121 120.087 120.400 -0.320 0.000 2.097 16 K HA 0.020 4.343 4.320 0.006 0.000 0.205 16 K C 2.545 178.813 176.600 -0.554 0.000 1.050 16 K CA 0.972 57.025 56.287 -0.390 0.000 0.938 16 K CB -0.209 31.924 32.500 -0.611 0.000 0.718 16 K HN 0.224 nan 8.250 nan 0.000 0.442 17 V N 1.928 121.308 119.914 -0.891 0.000 2.358 17 V HA -0.211 3.913 4.120 0.006 0.000 0.246 17 V C 1.957 177.544 176.094 -0.845 0.000 1.047 17 V CA 1.697 63.224 62.300 -1.288 0.000 1.035 17 V CB -0.423 30.436 31.823 -1.607 0.000 0.658 17 V HN 0.314 nan 8.190 nan 0.000 0.452 18 E N 0.374 120.138 120.200 -0.726 0.000 2.209 18 E HA -0.215 4.138 4.350 0.006 0.000 0.196 18 E C 2.270 178.738 176.600 -0.221 0.000 0.993 18 E CA 1.209 57.370 56.400 -0.398 0.000 0.819 18 E CB -0.272 29.269 29.700 -0.265 0.000 0.745 18 E HN 0.620 nan 8.360 nan 0.000 0.477 19 A N 1.210 123.911 122.820 -0.198 0.000 2.019 19 A HA -0.148 4.175 4.320 0.006 0.000 0.219 19 A C 1.027 178.586 177.584 -0.042 0.000 1.164 19 A CA 1.299 53.286 52.037 -0.083 0.000 0.644 19 A CB 0.215 19.189 19.000 -0.042 0.000 0.805 19 A HN 0.133 nan 8.150 nan 0.000 0.449 20 D N -1.444 118.936 120.400 -0.032 0.000 2.668 20 D HA 0.216 4.860 4.640 0.006 0.000 0.247 20 D C 0.677 177.007 176.300 0.050 0.000 1.268 20 D CA -0.271 53.755 54.000 0.042 0.000 0.842 20 D CB -0.243 40.613 40.800 0.094 0.000 1.399 20 D HN 0.276 nan 8.370 nan 0.000 0.530 21 I N -0.355 120.178 120.570 -0.060 0.000 2.493 21 I HA 0.083 4.256 4.170 0.006 0.000 0.254 21 I C 1.851 177.956 176.117 -0.021 0.000 1.160 21 I CA 1.012 62.258 61.300 -0.089 0.000 1.445 21 I CB 0.012 37.950 38.000 -0.103 0.000 1.086 21 I HN 0.182 nan 8.210 nan 0.000 0.433 22 A N 1.919 124.733 122.820 -0.009 0.000 1.873 22 A HA 0.071 4.395 4.320 0.006 0.000 0.215 22 A C 2.418 179.990 177.584 -0.020 0.000 1.186 22 A CA 1.527 53.557 52.037 -0.011 0.000 0.616 22 A CB -1.594 17.400 19.000 -0.010 0.000 0.823 22 A HN 0.513 nan 8.150 nan 0.000 0.442 23 G N -1.419 107.367 108.800 -0.023 0.000 2.408 23 G HA2 -0.187 3.777 3.960 0.006 0.000 0.217 23 G HA3 -0.187 3.777 3.960 0.006 0.000 0.217 23 G C 1.385 176.221 174.900 -0.106 0.000 1.150 23 G CA 1.271 46.322 45.100 -0.080 0.000 0.776 23 G HN 0.681 nan 8.290 nan 0.000 0.542 24 H N 0.042 119.048 119.070 -0.108 0.000 2.363 24 H HA 0.070 4.629 4.556 0.005 0.000 0.301 24 H C 2.842 178.107 175.328 -0.106 0.000 1.074 24 H CA 1.333 57.311 56.048 -0.117 0.000 1.354 24 H CB -0.287 29.376 29.762 -0.164 0.000 1.397 24 H HN 0.332 nan 8.280 nan 0.000 0.516 25 G N 0.044 108.858 108.800 0.023 0.000 2.440 25 G HA2 -0.324 3.640 3.960 0.006 0.000 0.218 25 G HA3 -0.324 3.640 3.960 0.006 0.000 0.218 25 G C 1.573 176.431 174.900 -0.071 0.000 1.154 25 G CA 0.866 45.952 45.100 -0.024 0.000 0.767 25 G HN 0.422 nan 8.290 nan 0.000 0.552 26 Q N 0.165 119.918 119.800 -0.079 0.000 2.046 26 Q HA -0.111 4.232 4.340 0.006 0.000 0.200 26 Q C 2.392 178.310 176.000 -0.136 0.000 0.975 26 Q CA 1.540 57.272 55.803 -0.118 0.000 0.836 26 Q CB -0.210 28.469 28.738 -0.097 0.000 0.896 26 Q HN 0.625 nan 8.270 nan 0.000 0.428 27 E N -0.281 119.852 120.200 -0.112 0.000 2.110 27 E HA -0.159 4.195 4.350 0.006 0.000 0.193 27 E C 2.150 178.696 176.600 -0.090 0.000 0.988 27 E CA 1.285 57.623 56.400 -0.102 0.000 0.804 27 E CB 0.070 29.704 29.700 -0.111 0.000 0.745 27 E HN 0.203 nan 8.360 nan 0.000 0.458 28 V N 1.675 121.544 119.914 -0.076 0.000 2.233 28 V HA -0.288 3.835 4.120 0.006 0.000 0.247 28 V C 2.378 178.369 176.094 -0.171 0.000 1.050 28 V CA 1.649 63.910 62.300 -0.064 0.000 1.010 28 V CB -0.488 31.324 31.823 -0.019 0.000 0.637 28 V HN 0.280 nan 8.190 nan 0.000 0.444 29 L N -0.695 120.357 121.223 -0.286 0.000 2.042 29 L HA -0.202 4.141 4.340 0.006 0.000 0.210 29 L C 2.376 178.809 176.870 -0.729 0.000 1.076 29 L CA 1.698 56.153 54.840 -0.641 0.000 0.749 29 L CB -0.533 41.122 42.059 -0.672 0.000 0.893 29 L HN 0.301 nan 8.230 nan 0.000 0.432 30 I N -0.456 119.891 120.570 -0.372 0.000 2.286 30 I HA -0.292 3.882 4.170 0.006 0.000 0.248 30 I C 2.791 178.825 176.117 -0.139 0.000 1.115 30 I CA 0.981 62.161 61.300 -0.200 0.000 1.392 30 I CB -0.331 37.599 38.000 -0.116 0.000 1.065 30 I HN 0.254 nan 8.210 nan 0.000 0.418 31 R N 1.599 122.019 120.500 -0.133 0.000 2.073 31 R HA -0.195 4.148 4.340 0.006 0.000 0.234 31 R C 2.198 178.451 176.300 -0.079 0.000 1.134 31 R CA 1.605 57.647 56.100 -0.096 0.000 0.952 31 R CB -0.821 29.444 30.300 -0.058 0.000 0.850 31 R HN 0.245 nan 8.270 nan 0.000 0.433 32 L N -0.253 120.909 121.223 -0.101 0.000 1.970 32 L HA -0.115 4.228 4.340 0.006 0.000 0.212 32 L C 1.923 178.863 176.870 0.117 0.000 1.071 32 L CA 1.878 56.719 54.840 0.002 0.000 0.751 32 L CB -0.719 41.287 42.059 -0.088 0.000 0.889 32 L HN 0.173 nan 8.230 nan 0.000 0.432 33 F N -0.050 119.898 119.950 -0.004 0.000 2.216 33 F HA -0.140 4.390 4.527 0.006 0.000 0.300 33 F C 2.684 178.447 175.800 -0.062 0.000 1.085 33 F CA 1.413 59.395 58.000 -0.030 0.000 1.326 33 F CB -2.017 36.936 39.000 -0.077 0.000 1.027 33 F HN 0.382 nan 8.300 nan 0.000 0.497 34 T N -3.285 111.323 114.554 0.090 0.000 2.976 34 T HA 0.119 4.472 4.350 0.006 0.000 0.257 34 T C 2.329 176.963 174.700 -0.110 0.000 1.051 34 T CA 0.938 63.030 62.100 -0.013 0.000 1.141 34 T CB -0.882 67.963 68.868 -0.037 0.000 0.881 34 T HN 0.216 nan 8.240 nan 0.000 0.461 35 G N 0.464 109.154 108.800 -0.183 0.000 2.464 35 G HA2 0.009 3.973 3.960 0.006 0.000 0.217 35 G HA3 0.009 3.973 3.960 0.006 0.000 0.217 35 G C 0.609 175.075 174.900 -0.722 0.000 1.138 35 G CA 0.106 44.935 45.100 -0.451 0.000 0.793 35 G HN 0.666 nan 8.290 nan 0.000 0.539 36 H N -0.261 118.716 119.070 -0.154 0.000 2.488 36 H HA 0.205 4.763 4.556 0.004 0.000 0.237 36 H C -2.024 173.277 175.328 -0.044 0.000 1.395 36 H CA -1.387 54.556 56.048 -0.175 0.000 1.491 36 H CB 1.926 31.454 29.762 -0.390 0.000 1.567 36 H HN 0.085 nan 8.280 nan 0.000 0.508 37 P HA -0.216 nan 4.420 nan 0.000 0.218 37 P C 1.786 179.117 177.300 0.051 0.000 1.146 37 P CA 1.192 64.317 63.100 0.041 0.000 0.813 37 P CB 0.403 32.108 31.700 0.008 0.000 0.778 38 E N -0.096 120.152 120.200 0.081 0.000 2.265 38 E HA -0.172 4.181 4.350 0.006 0.000 0.196 38 E C 1.419 178.055 176.600 0.060 0.000 0.996 38 E CA 1.983 58.443 56.400 0.101 0.000 0.832 38 E CB -1.624 28.189 29.700 0.189 0.000 0.756 38 E HN 0.327 nan 8.360 nan 0.000 0.491 39 T N -0.320 114.226 114.554 -0.014 0.000 2.867 39 T HA -0.122 4.231 4.350 0.006 0.000 0.268 39 T C 2.008 176.846 174.700 0.229 0.000 1.057 39 T CA 0.959 63.060 62.100 0.002 0.000 1.136 39 T CB -0.447 68.463 68.868 0.071 0.000 0.874 39 T HN 0.108 nan 8.240 nan 0.000 0.466 40 L N 1.660 122.909 121.223 0.044 0.000 2.043 40 L HA -0.065 4.278 4.340 0.006 0.000 0.212 40 L C 2.453 179.327 176.870 0.007 0.000 1.075 40 L CA 1.828 56.506 54.840 -0.270 0.000 0.752 40 L CB -0.773 41.042 42.059 -0.407 0.000 0.891 40 L HN 0.163 nan 8.230 nan 0.000 0.432 41 E N -0.231 119.997 120.200 0.047 0.000 2.333 41 E HA -0.181 4.173 4.350 0.006 0.000 0.198 41 E C 1.828 178.480 176.600 0.086 0.000 1.007 41 E CA 0.558 56.999 56.400 0.068 0.000 0.845 41 E CB -0.208 29.538 29.700 0.077 0.000 0.766 41 E HN 0.495 nan 8.360 nan 0.000 0.507 42 K N -0.109 120.360 120.400 0.115 0.000 2.486 42 K HA 0.039 4.362 4.320 0.006 0.000 0.194 42 K C 0.142 176.624 176.600 -0.196 0.000 1.033 42 K CA 0.150 56.427 56.287 -0.017 0.000 1.004 42 K CB 0.007 32.494 32.500 -0.022 0.000 0.798 42 K HN 0.076 nan 8.250 nan 0.000 0.495 43 F N 1.329 121.251 119.950 -0.046 0.000 2.347 43 F HA 0.182 4.712 4.527 0.005 0.000 0.366 43 F C 1.085 176.788 175.800 -0.162 0.000 1.107 43 F CA -0.739 57.178 58.000 -0.138 0.000 1.058 43 F CB 1.261 40.196 39.000 -0.109 0.000 1.236 43 F HN -0.130 nan 8.300 nan 0.000 0.456 44 D N 1.909 122.298 120.400 -0.019 0.000 2.219 44 D HA -0.140 4.504 4.640 0.006 0.000 0.205 44 D C 1.552 177.821 176.300 -0.051 0.000 0.970 44 D CA 1.215 55.200 54.000 -0.025 0.000 0.851 44 D CB 0.175 40.952 40.800 -0.038 0.000 0.943 44 D HN 0.693 nan 8.370 nan 0.000 0.488 45 E N -0.745 119.336 120.200 -0.198 0.000 2.274 45 E HA -0.090 4.263 4.350 0.006 0.000 0.194 45 E C 0.792 177.282 176.600 -0.182 0.000 0.996 45 E CA 0.637 56.828 56.400 -0.349 0.000 0.840 45 E CB 0.167 29.377 29.700 -0.818 0.000 0.772 45 E HN 0.253 nan 8.360 nan 0.000 0.491 46 F N -0.156 119.851 119.950 0.095 0.000 2.746 46 F HA 0.154 4.684 4.527 0.005 0.000 0.320 46 F C 1.614 177.276 175.800 -0.231 0.000 1.097 46 F CA -0.246 57.705 58.000 -0.082 0.000 1.195 46 F CB 0.104 38.920 39.000 -0.306 0.000 1.056 46 F HN -0.127 nan 8.300 nan 0.000 0.562 47 K N 1.289 121.723 120.400 0.057 0.000 2.360 47 K HA -0.205 4.118 4.320 0.006 0.000 0.201 47 K C 1.723 178.300 176.600 -0.039 0.000 1.046 47 K CA 1.875 58.146 56.287 -0.027 0.000 0.945 47 K CB -0.898 31.614 32.500 0.019 0.000 0.750 47 K HN 0.428 nan 8.250 nan 0.000 0.464 48 H N 1.490 120.567 119.070 0.013 0.000 2.423 48 H HA 0.023 4.583 4.556 0.006 0.000 0.297 48 H C 0.768 176.101 175.328 0.008 0.000 1.075 48 H CA 0.170 56.225 56.048 0.013 0.000 1.342 48 H CB -0.898 28.878 29.762 0.023 0.000 1.395 48 H HN 0.096 nan 8.280 nan 0.000 0.530 49 L N 1.584 122.339 121.223 -0.779 0.000 2.514 49 L HA -0.034 4.310 4.340 0.006 0.000 0.280 49 L C 1.203 177.950 176.870 -0.205 0.000 1.223 49 L CA 0.159 54.721 54.840 -0.462 0.000 0.864 49 L CB 0.522 42.315 42.059 -0.444 0.000 1.118 49 L HN 0.169 nan 8.230 nan 0.000 0.494 50 K N 0.465 120.795 120.400 -0.117 0.000 2.412 50 K HA 0.161 4.485 4.320 0.006 0.000 0.201 50 K C 0.640 177.209 176.600 -0.052 0.000 1.275 50 K CA 0.554 56.801 56.287 -0.067 0.000 0.910 50 K CB 0.326 32.806 32.500 -0.034 0.000 1.346 50 K HN 0.761 nan 8.250 nan 0.000 0.490 51 T N -0.710 113.817 114.554 -0.044 0.000 2.912 51 T HA 0.264 4.618 4.350 0.006 0.000 0.280 51 T C 1.116 175.795 174.700 -0.035 0.000 0.989 51 T CA -0.633 61.447 62.100 -0.033 0.000 0.995 51 T CB 2.380 71.235 68.868 -0.022 0.000 1.077 51 T HN 0.144 nan 8.240 nan 0.000 0.531 52 E N 0.226 120.409 120.200 -0.028 0.000 2.208 52 E HA -0.057 4.296 4.350 0.006 0.000 0.193 52 E C 2.153 178.734 176.600 -0.030 0.000 0.988 52 E CA 0.883 57.266 56.400 -0.028 0.000 0.828 52 E CB -0.436 29.247 29.700 -0.028 0.000 0.763 52 E HN 0.768 nan 8.360 nan 0.000 0.478 53 A N 1.253 124.057 122.820 -0.025 0.000 1.873 53 A HA -0.199 4.125 4.320 0.006 0.000 0.215 53 A C 1.922 179.495 177.584 -0.018 0.000 1.186 53 A CA 1.547 53.572 52.037 -0.021 0.000 0.616 53 A CB -0.480 18.511 19.000 -0.015 0.000 0.823 53 A HN 0.304 nan 8.150 nan 0.000 0.442 54 E N -0.487 119.703 120.200 -0.017 0.000 2.110 54 E HA -0.197 4.156 4.350 0.006 0.000 0.193 54 E C 2.097 178.683 176.600 -0.024 0.000 0.988 54 E CA 1.514 57.908 56.400 -0.009 0.000 0.804 54 E CB -0.312 29.381 29.700 -0.011 0.000 0.745 54 E HN 0.661 nan 8.360 nan 0.000 0.458 55 M N 0.577 120.148 119.600 -0.048 0.000 2.086 55 M HA -0.152 4.331 4.480 0.006 0.000 0.261 55 M C 2.163 178.426 176.300 -0.061 0.000 1.067 55 M CA 1.225 56.486 55.300 -0.065 0.000 1.116 55 M CB -0.148 32.425 32.600 -0.043 0.000 1.348 55 M HN -0.098 nan 8.290 nan 0.000 0.407 56 K N 0.403 120.775 120.400 -0.047 0.000 2.103 56 K HA -0.076 4.247 4.320 0.006 0.000 0.207 56 K C 1.819 178.399 176.600 -0.033 0.000 1.048 56 K CA 1.587 57.847 56.287 -0.046 0.000 0.930 56 K CB -0.315 32.161 32.500 -0.040 0.000 0.716 56 K HN 0.338 nan 8.250 nan 0.000 0.444 57 A N 0.839 123.648 122.820 -0.017 0.000 2.251 57 A HA 0.013 4.336 4.320 0.006 0.000 0.209 57 A C 1.009 178.601 177.584 0.013 0.000 1.187 57 A CA 0.017 52.053 52.037 -0.001 0.000 0.823 57 A CB 0.075 19.080 19.000 0.008 0.000 0.846 57 A HN 0.121 nan 8.150 nan 0.000 0.486 58 S N 0.547 116.253 115.700 0.010 0.000 2.430 58 S HA 0.170 4.644 4.470 0.006 0.000 0.282 58 S C 0.829 175.444 174.600 0.024 0.000 1.186 58 S CA -0.453 57.770 58.200 0.038 0.000 1.060 58 S CB 0.232 63.446 63.200 0.023 0.000 0.966 58 S HN 0.413 nan 8.310 nan 0.000 0.501 59 E N 3.549 123.779 120.200 0.051 0.000 2.216 59 E HA -0.080 4.273 4.350 0.006 0.000 0.192 59 E C 1.108 177.756 176.600 0.079 0.000 0.988 59 E CA 0.642 57.070 56.400 0.047 0.000 0.834 59 E CB -0.087 29.641 29.700 0.046 0.000 0.772 59 E HN 0.763 nan 8.360 nan 0.000 0.479 60 D N 0.445 120.926 120.400 0.136 0.000 2.178 60 D HA -0.123 4.520 4.640 0.006 0.000 0.202 60 D C 1.856 178.316 176.300 0.267 0.000 0.974 60 D CA 0.259 54.406 54.000 0.244 0.000 0.841 60 D CB 0.075 41.070 40.800 0.324 0.000 0.953 60 D HN 0.077 nan 8.370 nan 0.000 0.478 61 L N 0.728 121.961 121.223 0.016 0.000 2.093 61 L HA -0.011 4.332 4.340 0.006 0.000 0.208 61 L C 1.874 178.677 176.870 -0.111 0.000 1.085 61 L CA 1.733 56.367 54.840 -0.343 0.000 0.755 61 L CB -0.508 41.229 42.059 -0.536 0.000 0.904 61 L HN -0.140 nan 8.230 nan 0.000 0.435 62 K N -0.349 120.026 120.400 -0.042 0.000 2.057 62 K HA -0.225 4.098 4.320 0.006 0.000 0.207 62 K C 2.190 178.807 176.600 0.029 0.000 1.049 62 K CA 1.668 57.944 56.287 -0.020 0.000 0.931 62 K CB -0.142 32.350 32.500 -0.013 0.000 0.714 62 K HN 0.294 nan 8.250 nan 0.000 0.440 63 K N 0.227 120.675 120.400 0.081 0.000 2.020 63 K HA -0.276 4.047 4.320 0.006 0.000 0.212 63 K C 2.165 178.854 176.600 0.148 0.000 1.050 63 K CA 1.999 58.355 56.287 0.116 0.000 0.929 63 K CB -0.234 32.359 32.500 0.154 0.000 0.714 63 K HN 0.168 nan 8.250 nan 0.000 0.443 64 H N -0.521 118.646 119.070 0.160 0.000 2.387 64 H HA -0.043 4.516 4.556 0.005 0.000 0.299 64 H C 1.819 177.220 175.328 0.122 0.000 1.099 64 H CA 2.040 58.213 56.048 0.209 0.000 1.315 64 H CB -0.560 29.447 29.762 0.408 0.000 1.380 64 H HN 0.427 nan 8.280 nan 0.000 0.513 65 G N -1.246 107.553 108.800 -0.001 0.000 2.440 65 G HA2 -0.293 3.670 3.960 0.006 0.000 0.218 65 G HA3 -0.293 3.670 3.960 0.006 0.000 0.218 65 G C 1.758 176.627 174.900 -0.052 0.000 1.154 65 G CA 1.385 46.452 45.100 -0.055 0.000 0.767 65 G HN 0.463 nan 8.290 nan 0.000 0.552 66 T N 0.852 115.390 114.554 -0.025 0.000 2.708 66 T HA -0.111 4.242 4.350 0.006 0.000 0.266 66 T C 2.559 177.250 174.700 -0.015 0.000 1.037 66 T CA 1.254 63.349 62.100 -0.009 0.000 1.146 66 T CB -0.370 68.505 68.868 0.012 0.000 0.865 66 T HN 0.064 nan 8.240 nan 0.000 0.435 67 V N 1.429 121.317 119.914 -0.043 0.000 2.282 67 V HA -0.188 3.935 4.120 0.006 0.000 0.249 67 V C 2.688 178.743 176.094 -0.065 0.000 1.057 67 V CA 1.520 63.792 62.300 -0.047 0.000 1.032 67 V CB -0.883 30.913 31.823 -0.045 0.000 0.645 67 V HN 0.312 nan 8.190 nan 0.000 0.447 68 V N -0.238 119.579 119.914 -0.161 0.000 2.233 68 V HA -0.273 3.850 4.120 0.006 0.000 0.247 68 V C 2.277 178.381 176.094 0.017 0.000 1.050 68 V CA 2.202 64.467 62.300 -0.058 0.000 1.010 68 V CB -0.589 31.202 31.823 -0.053 0.000 0.637 68 V HN 0.447 nan 8.190 nan 0.000 0.444 69 L N -0.440 120.810 121.223 0.044 0.000 2.275 69 L HA -0.128 4.215 4.340 0.006 0.000 0.215 69 L C 2.553 179.552 176.870 0.215 0.000 1.119 69 L CA 1.447 56.385 54.840 0.163 0.000 0.790 69 L CB -0.950 41.174 42.059 0.107 0.000 0.919 69 L HN 0.402 nan 8.230 nan 0.000 0.443 70 T N 0.135 114.755 114.554 0.110 0.000 2.746 70 T HA -0.143 4.211 4.350 0.006 0.000 0.267 70 T C 2.052 176.795 174.700 0.072 0.000 1.039 70 T CA 1.411 63.577 62.100 0.110 0.000 1.142 70 T CB -0.087 68.820 68.868 0.065 0.000 0.866 70 T HN 0.455 nan 8.240 nan 0.000 0.444 71 A N 1.140 123.984 122.820 0.039 0.000 1.898 71 A HA 0.029 4.352 4.320 0.006 0.000 0.216 71 A C 2.221 179.763 177.584 -0.069 0.000 1.181 71 A CA 1.127 53.167 52.037 0.005 0.000 0.620 71 A CB -0.768 18.251 19.000 0.032 0.000 0.819 71 A HN 0.391 nan 8.150 nan 0.000 0.442 72 L N 0.282 121.440 121.223 -0.110 0.000 2.017 72 L HA -0.028 4.315 4.340 0.006 0.000 0.208 72 L C 2.429 179.028 176.870 -0.452 0.000 1.073 72 L CA 2.407 57.056 54.840 -0.319 0.000 0.745 72 L CB -1.265 40.603 42.059 -0.318 0.000 0.894 72 L HN 0.311 nan 8.230 nan 0.000 0.432 73 G N -0.960 107.627 108.800 -0.356 0.000 2.476 73 G HA2 -0.296 3.667 3.960 0.006 0.000 0.218 73 G HA3 -0.296 3.667 3.960 0.006 0.000 0.218 73 G C 1.549 176.226 174.900 -0.372 0.000 1.164 73 G CA 0.764 45.500 45.100 -0.607 0.000 0.768 73 G HN 0.625 nan 8.290 nan 0.000 0.560 74 G N 0.856 109.559 108.800 -0.161 0.000 2.440 74 G HA2 -0.195 3.768 3.960 0.006 0.000 0.218 74 G HA3 -0.195 3.768 3.960 0.006 0.000 0.218 74 G C 1.793 176.614 174.900 -0.133 0.000 1.154 74 G CA 0.925 45.962 45.100 -0.106 0.000 0.767 74 G HN 0.464 nan 8.290 nan 0.000 0.552 75 I N 0.296 120.768 120.570 -0.163 0.000 2.202 75 I HA -0.096 4.077 4.170 0.006 0.000 0.242 75 I C 2.695 178.733 176.117 -0.132 0.000 1.091 75 I CA 0.621 61.853 61.300 -0.112 0.000 1.368 75 I CB -0.192 37.728 38.000 -0.134 0.000 1.058 75 I HN 0.112 nan 8.210 nan 0.000 0.410 76 L N 0.387 121.447 121.223 -0.273 0.000 2.079 76 L HA -0.236 4.107 4.340 0.006 0.000 0.210 76 L C 2.306 178.994 176.870 -0.304 0.000 1.081 76 L CA 1.479 56.163 54.840 -0.259 0.000 0.752 76 L CB -0.605 41.172 42.059 -0.470 0.000 0.896 76 L HN 0.203 nan 8.230 nan 0.000 0.433 77 K N -0.239 119.989 120.400 -0.287 0.000 2.439 77 K HA -0.079 4.245 4.320 0.006 0.000 0.197 77 K C 1.669 178.123 176.600 -0.244 0.000 1.041 77 K CA 0.495 56.645 56.287 -0.228 0.000 0.970 77 K CB 0.158 32.567 32.500 -0.151 0.000 0.773 77 K HN 0.141 nan 8.250 nan 0.000 0.479 78 K N 0.762 121.017 120.400 -0.242 0.000 2.459 78 K HA 0.018 4.341 4.320 0.006 0.000 0.193 78 K C -0.087 176.281 176.600 -0.386 0.000 1.030 78 K CA 0.288 56.450 56.287 -0.208 0.000 1.026 78 K CB 0.202 32.657 32.500 -0.074 0.000 0.809 78 K HN 0.043 nan 8.250 nan 0.000 0.504 79 K N 0.208 120.140 120.400 -0.780 0.000 3.278 79 K HA -0.252 4.071 4.320 0.006 0.000 0.270 79 K C 0.689 176.675 176.600 -1.024 0.000 0.955 79 K CA 0.271 55.517 56.287 -1.736 0.000 0.723 79 K CB -1.914 29.736 32.500 -1.416 0.000 1.382 79 K HN 0.523 nan 8.250 nan 0.000 0.461 80 G N -0.430 108.043 108.800 -0.545 0.000 2.253 80 G HA2 -0.346 3.617 3.960 0.006 0.000 0.251 80 G HA3 -0.346 3.617 3.960 0.006 0.000 0.251 80 G C -0.010 174.415 174.900 -0.793 0.000 0.998 80 G CA 0.525 45.348 45.100 -0.460 0.000 0.621 80 G HN 0.637 nan 8.290 nan 0.000 0.524 81 H N 0.993 119.827 119.070 -0.393 0.000 2.638 81 H HA 0.421 4.981 4.556 0.007 0.000 0.232 81 H C 1.370 176.598 175.328 -0.166 0.000 1.756 81 H CA 0.391 56.283 56.048 -0.261 0.000 1.234 81 H CB -0.423 29.232 29.762 -0.178 0.000 1.616 81 H HN 0.776 nan 8.280 nan 0.000 0.510 82 H N -1.129 117.945 119.070 0.007 0.000 2.528 82 H HA 0.148 4.707 4.556 0.005 0.000 0.282 82 H C 0.377 175.716 175.328 0.019 0.000 1.097 82 H CA -0.203 55.849 56.048 0.006 0.000 1.121 82 H CB 0.534 30.297 29.762 0.001 0.000 1.590 82 H HN 0.273 nan 8.280 nan 0.000 0.553 83 E N 2.348 122.668 120.200 0.199 0.000 2.049 83 E HA -0.186 4.167 4.350 0.006 0.000 0.198 83 E C 2.484 179.148 176.600 0.105 0.000 1.007 83 E CA 1.753 58.245 56.400 0.154 0.000 0.809 83 E CB -0.336 29.412 29.700 0.080 0.000 0.749 83 E HN 0.597 nan 8.360 nan 0.000 0.450 84 A N 0.965 123.833 122.820 0.081 0.000 1.883 84 A HA -0.251 4.073 4.320 0.006 0.000 0.217 84 A C 2.007 179.624 177.584 0.056 0.000 1.186 84 A CA 1.961 54.032 52.037 0.056 0.000 0.624 84 A CB -0.554 18.471 19.000 0.041 0.000 0.822 84 A HN 0.189 nan 8.150 nan 0.000 0.444 85 E N -0.347 119.893 120.200 0.067 0.000 2.107 85 E HA -0.054 4.300 4.350 0.006 0.000 0.191 85 E C 1.922 178.549 176.600 0.046 0.000 0.982 85 E CA 0.588 57.020 56.400 0.053 0.000 0.809 85 E CB -0.246 29.483 29.700 0.048 0.000 0.756 85 E HN 0.460 nan 8.360 nan 0.000 0.459 86 L N 1.039 122.289 121.223 0.044 0.000 2.072 86 L HA -0.068 4.275 4.340 0.006 0.000 0.205 86 L C 2.036 178.910 176.870 0.008 0.000 1.079 86 L CA 1.664 56.501 54.840 -0.005 0.000 0.752 86 L CB -0.483 41.529 42.059 -0.078 0.000 0.906 86 L HN 0.104 nan 8.230 nan 0.000 0.436 87 K N 0.218 120.637 120.400 0.031 0.000 2.052 87 K HA -0.191 4.133 4.320 0.006 0.000 0.215 87 K C -0.354 176.269 176.600 0.038 0.000 1.053 87 K CA 2.358 58.664 56.287 0.033 0.000 0.934 87 K CB -0.955 31.567 32.500 0.037 0.000 0.717 87 K HN 0.299 nan 8.250 nan 0.000 0.450 88 P HA -0.182 nan 4.420 nan 0.000 0.216 88 P C 1.541 178.892 177.300 0.084 0.000 1.150 88 P CA 0.959 64.092 63.100 0.054 0.000 0.837 88 P CB -0.097 31.636 31.700 0.056 0.000 0.786 89 L N 0.392 121.667 121.223 0.086 0.000 2.017 89 L HA -0.046 4.297 4.340 0.006 0.000 0.208 89 L C 2.455 179.394 176.870 0.116 0.000 1.073 89 L CA 2.152 57.052 54.840 0.101 0.000 0.745 89 L CB -1.865 40.212 42.059 0.031 0.000 0.894 89 L HN -0.073 nan 8.230 nan 0.000 0.432 90 A N -1.113 121.742 122.820 0.058 0.000 1.902 90 A HA -0.242 4.081 4.320 0.006 0.000 0.217 90 A C 2.141 179.831 177.584 0.178 0.000 1.181 90 A CA 1.714 53.832 52.037 0.135 0.000 0.623 90 A CB -0.507 18.529 19.000 0.059 0.000 0.818 90 A HN 0.663 nan 8.150 nan 0.000 0.443 91 Q N 0.121 119.969 119.800 0.081 0.000 2.050 91 Q HA -0.146 4.197 4.340 0.006 0.000 0.202 91 Q C 2.497 178.459 176.000 -0.063 0.000 0.980 91 Q CA 2.056 57.857 55.803 -0.002 0.000 0.840 91 Q CB -0.316 28.415 28.738 -0.011 0.000 0.898 91 Q HN 0.843 nan 8.270 nan 0.000 0.424 92 S N -0.126 115.578 115.700 0.006 0.000 2.383 92 S HA -0.172 4.301 4.470 0.006 0.000 0.227 92 S C 1.565 176.015 174.600 -0.251 0.000 1.026 92 S CA 1.182 59.298 58.200 -0.140 0.000 0.981 92 S CB -0.391 62.791 63.200 -0.030 0.000 0.818 92 S HN 0.386 nan 8.310 nan 0.000 0.472 93 H N 1.717 120.751 119.070 -0.060 0.000 2.462 93 H HA 0.386 4.945 4.556 0.006 0.000 0.292 93 H C 2.383 177.548 175.328 -0.272 0.000 1.049 93 H CA 1.121 57.187 56.048 0.030 0.000 1.334 93 H CB -0.484 29.423 29.762 0.242 0.000 1.404 93 H HN 0.590 nan 8.280 nan 0.000 0.544 94 A N -0.680 121.894 122.820 -0.409 0.000 1.843 94 A HA -0.108 4.215 4.320 0.006 0.000 0.213 94 A C 2.400 179.341 177.584 -1.073 0.000 1.202 94 A CA 1.850 53.163 52.037 -1.207 0.000 0.607 94 A CB -0.768 17.601 19.000 -1.051 0.000 0.847 94 A HN 0.445 nan 8.150 nan 0.000 0.445 95 T N -2.293 111.906 114.554 -0.592 0.000 3.057 95 T HA 0.089 4.443 4.350 0.006 0.000 0.254 95 T C 1.732 176.214 174.700 -0.362 0.000 1.094 95 T CA 1.423 63.267 62.100 -0.426 0.000 1.088 95 T CB -0.077 68.635 68.868 -0.261 0.000 0.934 95 T HN 0.446 nan 8.240 nan 0.000 0.497 96 K N -0.934 119.202 120.400 -0.441 0.000 2.216 96 K HA 0.063 4.386 4.320 0.006 0.000 0.207 96 K C 2.016 178.357 176.600 -0.431 0.000 1.041 96 K CA 0.288 56.308 56.287 -0.445 0.000 0.966 96 K CB 0.050 32.212 32.500 -0.564 0.000 0.955 96 K HN 0.308 nan 8.250 nan 0.000 0.468 97 H N 1.483 120.389 119.070 -0.274 0.000 2.512 97 H HA 0.124 4.683 4.556 0.005 0.000 0.279 97 H C -0.084 175.117 175.328 -0.211 0.000 0.999 97 H CA 0.581 56.463 56.048 -0.278 0.000 1.283 97 H CB 0.290 29.799 29.762 -0.421 0.000 1.421 97 H HN 0.097 nan 8.280 nan 0.000 0.554 98 K N 0.711 120.973 120.400 -0.231 0.000 3.619 98 K HA -0.129 4.194 4.320 0.006 0.000 0.275 98 K C -0.738 175.932 176.600 0.116 0.000 0.993 98 K CA 0.275 56.470 56.287 -0.153 0.000 0.787 98 K CB -1.768 30.738 32.500 0.010 0.000 1.431 98 K HN 0.265 nan 8.250 nan 0.000 0.451 99 I N 2.001 122.636 120.570 0.108 0.000 2.330 99 I HA 0.210 4.383 4.170 0.006 0.000 0.286 99 I C -1.767 174.601 176.117 0.419 0.000 1.025 99 I CA -2.790 58.677 61.300 0.278 0.000 1.197 99 I CB 0.714 38.946 38.000 0.386 0.000 1.358 99 I HN -0.051 nan 8.210 nan 0.000 0.467 100 P HA 0.143 nan 4.420 nan 0.000 0.268 100 P C 1.276 178.619 177.300 0.072 0.000 1.205 100 P CA -0.126 62.968 63.100 -0.009 0.000 0.771 100 P CB 1.502 32.922 31.700 -0.467 0.000 0.858 101 I N 2.040 122.699 120.570 0.149 0.000 2.423 101 I HA -0.278 3.896 4.170 0.006 0.000 0.254 101 I C 2.304 178.344 176.117 -0.127 0.000 1.151 101 I CA 1.644 62.923 61.300 -0.034 0.000 1.421 101 I CB -0.122 37.810 38.000 -0.112 0.000 1.079 101 I HN 0.372 nan 8.210 nan 0.000 0.431 102 K N 0.040 120.305 120.400 -0.225 0.000 2.103 102 K HA -0.235 4.089 4.320 0.006 0.000 0.207 102 K C 2.033 178.269 176.600 -0.607 0.000 1.048 102 K CA 1.812 57.847 56.287 -0.419 0.000 0.930 102 K CB -0.348 31.865 32.500 -0.478 0.000 0.716 102 K HN 0.485 nan 8.250 nan 0.000 0.444 103 Y N 0.230 120.244 120.300 -0.476 0.000 2.274 103 Y HA -0.198 4.354 4.550 0.004 0.000 0.290 103 Y C 2.028 177.911 175.900 -0.028 0.000 1.145 103 Y CA 0.312 58.281 58.100 -0.218 0.000 1.203 103 Y CB 0.007 38.515 38.460 0.079 0.000 0.984 103 Y HN 0.032 nan 8.280 nan 0.000 0.533 104 L N 0.080 121.380 121.223 0.128 0.000 2.156 104 L HA -0.188 4.156 4.340 0.006 0.000 0.208 104 L C 2.496 179.428 176.870 0.102 0.000 1.095 104 L CA 1.149 56.064 54.840 0.125 0.000 0.770 104 L CB -0.418 41.647 42.059 0.010 0.000 0.914 104 L HN 0.267 nan 8.230 nan 0.000 0.439 105 E N 0.748 120.945 120.200 -0.005 0.000 2.051 105 E HA -0.227 4.126 4.350 0.006 0.000 0.192 105 E C 2.276 178.983 176.600 0.179 0.000 0.991 105 E CA 1.389 57.811 56.400 0.037 0.000 0.799 105 E CB -0.187 29.491 29.700 -0.037 0.000 0.748 105 E HN 0.464 nan 8.360 nan 0.000 0.449 106 F N 0.693 120.677 119.950 0.057 0.000 2.065 106 F HA -0.240 4.288 4.527 0.002 0.000 0.298 106 F C 2.669 178.516 175.800 0.080 0.000 1.112 106 F CA 0.645 58.640 58.000 -0.008 0.000 1.212 106 F CB -0.220 38.642 39.000 -0.230 0.000 0.975 106 F HN 0.130 nan 8.300 nan 0.000 0.476 107 I N -0.437 120.318 120.570 0.308 0.000 2.394 107 I HA -0.281 3.892 4.170 0.006 0.000 0.251 107 I C 2.337 178.572 176.117 0.197 0.000 1.136 107 I CA 1.059 62.494 61.300 0.225 0.000 1.425 107 I CB -0.149 37.986 38.000 0.225 0.000 1.079 107 I HN 0.035 nan 8.210 nan 0.000 0.425 108 S N 0.568 116.392 115.700 0.206 0.000 2.370 108 S HA -0.213 4.260 4.470 0.006 0.000 0.226 108 S C 1.563 176.273 174.600 0.184 0.000 1.033 108 S CA 1.649 59.959 58.200 0.184 0.000 1.011 108 S CB -0.359 62.950 63.200 0.181 0.000 0.852 108 S HN 0.508 nan 8.310 nan 0.000 0.457 109 D N 1.541 122.063 120.400 0.204 0.000 2.117 109 D HA 0.044 4.687 4.640 0.006 0.000 0.198 109 D C 2.167 178.595 176.300 0.213 0.000 0.982 109 D CA 1.175 55.301 54.000 0.210 0.000 0.828 109 D CB -0.516 40.417 40.800 0.222 0.000 0.967 109 D HN 0.360 nan 8.370 nan 0.000 0.464 110 A N 0.725 123.660 122.820 0.191 0.000 1.908 110 A HA -0.158 4.165 4.320 0.006 0.000 0.218 110 A C 2.375 180.060 177.584 0.168 0.000 1.181 110 A CA 0.957 53.089 52.037 0.158 0.000 0.627 110 A CB -0.746 18.320 19.000 0.110 0.000 0.818 110 A HN 0.205 nan 8.150 nan 0.000 0.445 111 I N -0.767 119.893 120.570 0.150 0.000 2.163 111 I HA -0.281 3.892 4.170 0.006 0.000 0.243 111 I C 2.284 178.479 176.117 0.130 0.000 1.085 111 I CA 1.501 62.875 61.300 0.123 0.000 1.347 111 I CB -0.350 37.721 38.000 0.118 0.000 1.044 111 I HN 0.269 nan 8.210 nan 0.000 0.408 112 I N 0.037 120.726 120.570 0.198 0.000 2.208 112 I HA -0.347 3.826 4.170 0.006 0.000 0.245 112 I C 2.579 178.877 176.117 0.301 0.000 1.097 112 I CA 1.655 63.125 61.300 0.284 0.000 1.363 112 I CB -0.568 37.633 38.000 0.336 0.000 1.051 112 I HN 0.231 nan 8.210 nan 0.000 0.413 113 H N 0.206 119.396 119.070 0.201 0.000 2.289 113 H HA -0.183 4.375 4.556 0.004 0.000 0.296 113 H C 2.247 177.662 175.328 0.145 0.000 1.091 113 H CA 2.375 58.533 56.048 0.185 0.000 1.274 113 H CB -0.239 29.591 29.762 0.113 0.000 1.364 113 H HN 0.069 nan 8.280 nan 0.000 0.490 114 V N 0.529 120.516 119.914 0.123 0.000 2.287 114 V HA -0.280 3.843 4.120 0.006 0.000 0.248 114 V C 2.742 178.821 176.094 -0.025 0.000 1.053 114 V CA 1.995 64.315 62.300 0.034 0.000 1.027 114 V CB -0.690 31.168 31.823 0.058 0.000 0.646 114 V HN 0.409 nan 8.190 nan 0.000 0.447 115 L N -1.045 120.140 121.223 -0.063 0.000 2.042 115 L HA -0.212 4.131 4.340 0.006 0.000 0.210 115 L C 2.656 179.464 176.870 -0.103 0.000 1.076 115 L CA 1.616 56.328 54.840 -0.215 0.000 0.749 115 L CB -0.821 40.707 42.059 -0.886 0.000 0.893 115 L HN 0.424 nan 8.230 nan 0.000 0.432 116 H N -1.526 117.584 119.070 0.067 0.000 2.389 116 H HA -0.124 4.435 4.556 0.005 0.000 0.299 116 H C 2.586 177.899 175.328 -0.025 0.000 1.081 116 H CA 1.615 57.740 56.048 0.130 0.000 1.345 116 H CB 0.068 29.893 29.762 0.104 0.000 1.393 116 H HN 0.252 nan 8.280 nan 0.000 0.520 117 S N 0.215 115.897 115.700 -0.031 0.000 2.368 117 S HA -0.082 4.392 4.470 0.006 0.000 0.224 117 S C 1.983 176.501 174.600 -0.137 0.000 1.029 117 S CA 1.045 59.177 58.200 -0.114 0.000 0.988 117 S CB 0.163 63.266 63.200 -0.162 0.000 0.838 117 S HN 0.340 nan 8.310 nan 0.000 0.462 118 K N -0.496 119.779 120.400 -0.208 0.000 2.305 118 K HA 0.079 4.402 4.320 0.006 0.000 0.199 118 K C 0.114 176.314 176.600 -0.667 0.000 1.047 118 K CA 0.632 56.635 56.287 -0.475 0.000 0.976 118 K CB 0.090 32.207 32.500 -0.638 0.000 0.765 118 K HN 0.507 nan 8.250 nan 0.000 0.474 119 H N 0.558 119.603 119.070 -0.042 0.000 2.535 119 H HA 0.174 4.733 4.556 0.005 0.000 0.232 119 H C -2.606 172.763 175.328 0.069 0.000 1.405 119 H CA -1.896 54.152 56.048 -0.001 0.000 1.224 119 H CB 0.422 30.168 29.762 -0.027 0.000 1.763 119 H HN 0.061 nan 8.280 nan 0.000 0.529 120 P HA 0.020 nan 4.420 nan 0.000 0.265 120 P C 1.151 178.530 177.300 0.131 0.000 1.222 120 P CA 1.257 64.436 63.100 0.131 0.000 0.767 120 P CB 1.005 32.737 31.700 0.053 0.000 0.801 121 G N 3.587 112.488 108.800 0.168 0.000 2.217 121 G HA2 -0.203 3.760 3.960 0.006 0.000 0.246 121 G HA3 -0.203 3.760 3.960 0.006 0.000 0.246 121 G C 0.282 175.261 174.900 0.131 0.000 0.990 121 G CA 0.357 45.529 45.100 0.120 0.000 0.627 121 G HN 0.661 nan 8.290 nan 0.000 0.522 122 D N -1.084 119.423 120.400 0.178 0.000 2.720 122 D HA 0.361 5.005 4.640 0.006 0.000 0.285 122 D C -0.360 176.070 176.300 0.216 0.000 1.359 122 D CA -0.606 53.486 54.000 0.154 0.000 0.818 122 D CB -0.198 40.674 40.800 0.120 0.000 1.108 122 D HN 0.231 nan 8.370 nan 0.000 0.474 123 F N 1.783 121.754 119.950 0.034 0.000 2.550 123 F HA 0.553 5.085 4.527 0.009 0.000 0.348 123 F C 0.420 176.236 175.800 0.026 0.000 1.219 123 F CA -1.073 56.895 58.000 -0.052 0.000 1.203 123 F CB 0.731 39.593 39.000 -0.231 0.000 1.436 123 F HN -0.009 nan 8.300 nan 0.000 0.541 124 G N 1.664 110.463 108.800 -0.003 0.000 2.732 124 G HA2 0.292 4.255 3.960 0.006 0.000 0.244 124 G HA3 0.292 4.255 3.960 0.006 0.000 0.244 124 G C 0.925 175.697 174.900 -0.213 0.000 1.226 124 G CA 0.034 45.091 45.100 -0.072 0.000 0.860 124 G HN 0.830 nan 8.290 nan 0.000 0.583 125 A N 0.168 122.917 122.820 -0.117 0.000 1.933 125 A HA -0.072 4.252 4.320 0.006 0.000 0.218 125 A C 2.058 179.564 177.584 -0.130 0.000 1.175 125 A CA 2.234 54.198 52.037 -0.121 0.000 0.628 125 A CB -0.404 18.556 19.000 -0.067 0.000 0.814 125 A HN 0.698 nan 8.150 nan 0.000 0.444 126 D N 0.405 120.747 120.400 -0.096 0.000 2.123 126 D HA 0.041 4.685 4.640 0.006 0.000 0.200 126 D C 1.868 178.114 176.300 -0.090 0.000 0.976 126 D CA 1.399 55.355 54.000 -0.074 0.000 0.831 126 D CB -0.877 39.898 40.800 -0.041 0.000 0.974 126 D HN 0.357 nan 8.370 nan 0.000 0.469 127 A N 0.599 123.357 122.820 -0.103 0.000 1.877 127 A HA -0.254 4.069 4.320 0.006 0.000 0.216 127 A C 2.289 179.771 177.584 -0.171 0.000 1.186 127 A CA 1.971 53.982 52.037 -0.044 0.000 0.620 127 A CB -1.019 18.038 19.000 0.095 0.000 0.822 127 A HN 0.318 nan 8.150 nan 0.000 0.443 128 Q N -0.609 118.836 119.800 -0.590 0.000 2.112 128 Q HA -0.174 4.170 4.340 0.006 0.000 0.206 128 Q C 2.062 177.971 176.000 -0.153 0.000 0.987 128 Q CA 1.899 57.367 55.803 -0.558 0.000 0.858 128 Q CB -0.584 27.811 28.738 -0.571 0.000 0.905 128 Q HN 0.610 nan 8.270 nan 0.000 0.420 129 G N 0.209 108.928 108.800 -0.136 0.000 2.459 129 G HA2 -0.299 3.664 3.960 0.006 0.000 0.217 129 G HA3 -0.299 3.664 3.960 0.006 0.000 0.217 129 G C 1.437 176.293 174.900 -0.072 0.000 1.183 129 G CA 1.117 46.169 45.100 -0.081 0.000 0.776 129 G HN 0.525 nan 8.290 nan 0.000 0.552 130 A N -0.075 122.700 122.820 -0.074 0.000 1.898 130 A HA 0.076 4.399 4.320 0.006 0.000 0.216 130 A C 2.339 179.873 177.584 -0.082 0.000 1.181 130 A CA 2.202 54.175 52.037 -0.107 0.000 0.620 130 A CB -0.360 18.587 19.000 -0.088 0.000 0.819 130 A HN 0.382 nan 8.150 nan 0.000 0.442 131 M N -0.003 119.613 119.600 0.027 0.000 2.086 131 M HA -0.098 4.385 4.480 0.006 0.000 0.261 131 M C 2.045 178.384 176.300 0.064 0.000 1.067 131 M CA 2.433 57.791 55.300 0.096 0.000 1.116 131 M CB -0.968 31.799 32.600 0.278 0.000 1.348 131 M HN 0.374 nan 8.290 nan 0.000 0.407 132 T N 0.451 115.041 114.554 0.060 0.000 2.684 132 T HA -0.181 4.173 4.350 0.006 0.000 0.267 132 T C 1.848 176.556 174.700 0.012 0.000 1.036 132 T CA 1.789 63.921 62.100 0.053 0.000 1.148 132 T CB -0.243 68.650 68.868 0.043 0.000 0.863 132 T HN 0.418 nan 8.240 nan 0.000 0.436 133 K N 0.831 121.204 120.400 -0.045 0.000 2.097 133 K HA 0.007 4.330 4.320 0.006 0.000 0.206 133 K C 2.600 179.144 176.600 -0.094 0.000 1.049 133 K CA 1.161 57.398 56.287 -0.082 0.000 0.933 133 K CB -0.245 32.162 32.500 -0.156 0.000 0.717 133 K HN 0.297 nan 8.250 nan 0.000 0.442 134 A N 1.114 123.854 122.820 -0.134 0.000 1.929 134 A HA -0.082 4.241 4.320 0.006 0.000 0.216 134 A C 2.046 179.672 177.584 0.070 0.000 1.176 134 A CA 1.014 52.992 52.037 -0.099 0.000 0.628 134 A CB -0.437 18.469 19.000 -0.156 0.000 0.816 134 A HN 0.147 nan 8.150 nan 0.000 0.444 135 L N -0.838 120.426 121.223 0.068 0.000 2.093 135 L HA -0.178 4.166 4.340 0.006 0.000 0.208 135 L C 2.544 179.524 176.870 0.183 0.000 1.085 135 L CA 1.456 56.380 54.840 0.140 0.000 0.755 135 L CB -0.464 41.666 42.059 0.119 0.000 0.904 135 L HN 0.461 nan 8.230 nan 0.000 0.435 136 E N -0.085 120.175 120.200 0.100 0.000 2.072 136 E HA -0.244 4.110 4.350 0.006 0.000 0.191 136 E C 2.076 178.718 176.600 0.070 0.000 0.985 136 E CA 0.941 57.382 56.400 0.068 0.000 0.801 136 E CB -0.073 29.646 29.700 0.031 0.000 0.750 136 E HN 0.245 nan 8.360 nan 0.000 0.452 137 L N 0.659 121.939 121.223 0.095 0.000 2.012 137 L HA -0.171 4.172 4.340 0.006 0.000 0.210 137 L C 2.094 179.066 176.870 0.170 0.000 1.073 137 L CA 1.630 56.550 54.840 0.133 0.000 0.748 137 L CB -0.621 41.540 42.059 0.171 0.000 0.891 137 L HN 0.139 nan 8.230 nan 0.000 0.431 138 F N 0.396 120.366 119.950 0.034 0.000 2.065 138 F HA -0.333 4.197 4.527 0.004 0.000 0.298 138 F C 2.743 178.485 175.800 -0.096 0.000 1.112 138 F CA 2.236 60.191 58.000 -0.075 0.000 1.212 138 F CB -0.300 38.647 39.000 -0.087 0.000 0.975 138 F HN 0.043 nan 8.300 nan 0.000 0.476 139 R N 0.269 120.655 120.500 -0.190 0.000 2.105 139 R HA -0.237 4.107 4.340 0.006 0.000 0.239 139 R C 2.110 178.257 176.300 -0.254 0.000 1.135 139 R CA 1.905 57.829 56.100 -0.294 0.000 0.967 139 R CB -0.571 29.679 30.300 -0.083 0.000 0.861 139 R HN 0.415 nan 8.270 nan 0.000 0.442 140 N N 0.178 118.800 118.700 -0.131 0.000 2.142 140 N HA -0.136 4.608 4.740 0.006 0.000 0.186 140 N C 1.033 176.481 175.510 -0.102 0.000 1.023 140 N CA 1.683 54.679 53.050 -0.091 0.000 0.852 140 N CB -0.053 38.418 38.487 -0.028 0.000 0.998 140 N HN 0.157 nan 8.380 nan 0.000 0.424 141 D N -0.131 120.211 120.400 -0.095 0.000 2.144 141 D HA -0.035 4.609 4.640 0.006 0.000 0.200 141 D C 1.892 178.094 176.300 -0.163 0.000 0.978 141 D CA 0.593 54.555 54.000 -0.064 0.000 0.833 141 D CB -0.079 40.760 40.800 0.065 0.000 0.961 141 D HN 0.388 nan 8.370 nan 0.000 0.470 142 I N 0.908 121.276 120.570 -0.337 0.000 2.202 142 I HA -0.245 3.929 4.170 0.006 0.000 0.242 142 I C 2.445 178.323 176.117 -0.398 0.000 1.091 142 I CA 0.969 61.997 61.300 -0.454 0.000 1.368 142 I CB -0.282 37.276 38.000 -0.737 0.000 1.058 142 I HN -0.069 nan 8.210 nan 0.000 0.410 143 A N 0.962 123.573 122.820 -0.348 0.000 1.917 143 A HA -0.252 4.071 4.320 0.006 0.000 0.219 143 A C 2.556 180.116 177.584 -0.040 0.000 1.182 143 A CA 2.133 54.055 52.037 -0.192 0.000 0.633 143 A CB -0.911 18.005 19.000 -0.141 0.000 0.819 143 A HN 0.465 nan 8.150 nan 0.000 0.448 144 A N -0.190 122.605 122.820 -0.042 0.000 1.883 144 A HA -0.201 4.123 4.320 0.006 0.000 0.217 144 A C 2.057 179.668 177.584 0.045 0.000 1.186 144 A CA 2.020 54.060 52.037 0.004 0.000 0.624 144 A CB -0.378 18.619 19.000 -0.005 0.000 0.822 144 A HN 0.399 nan 8.150 nan 0.000 0.444 145 K N -0.957 119.473 120.400 0.049 0.000 2.155 145 K HA -0.062 4.261 4.320 0.006 0.000 0.203 145 K C 1.785 178.518 176.600 0.222 0.000 1.052 145 K CA 1.295 57.644 56.287 0.104 0.000 0.948 145 K CB -0.718 31.831 32.500 0.082 0.000 0.728 145 K HN 0.774 nan 8.250 nan 0.000 0.448 146 Y N 1.483 121.791 120.300 0.013 0.000 2.181 146 Y HA -0.185 4.369 4.550 0.006 0.000 0.288 146 Y C 2.717 178.657 175.900 0.066 0.000 1.146 146 Y CA 0.865 59.009 58.100 0.074 0.000 1.164 146 Y CB 0.061 38.581 38.460 0.101 0.000 0.982 146 Y HN 0.064 nan 8.280 nan 0.000 0.515 147 K N 0.896 121.410 120.400 0.190 0.000 2.032 147 K HA -0.240 4.084 4.320 0.006 0.000 0.209 147 K C 1.599 178.241 176.600 0.069 0.000 1.048 147 K CA 1.999 58.344 56.287 0.096 0.000 0.927 147 K CB -0.121 32.415 32.500 0.060 0.000 0.712 147 K HN 0.429 nan 8.250 nan 0.000 0.441 148 E N 0.385 120.626 120.200 0.070 0.000 2.153 148 E HA -0.175 4.178 4.350 0.006 0.000 0.194 148 E C 1.833 178.456 176.600 0.039 0.000 0.988 148 E CA 1.029 57.456 56.400 0.045 0.000 0.811 148 E CB -0.042 29.681 29.700 0.039 0.000 0.746 148 E HN 0.335 nan 8.360 nan 0.000 0.466 149 L N -0.378 120.875 121.223 0.051 0.000 2.558 149 L HA 0.171 4.515 4.340 0.006 0.000 0.225 149 L C 1.365 178.260 176.870 0.041 0.000 1.128 149 L CA 0.259 55.116 54.840 0.028 0.000 0.868 149 L CB -0.112 41.943 42.059 -0.006 0.000 1.006 149 L HN 0.219 nan 8.230 nan 0.000 0.454 150 G N 0.716 109.545 108.800 0.049 0.000 2.198 150 G HA2 -0.360 3.603 3.960 0.006 0.000 0.260 150 G HA3 -0.360 3.603 3.960 0.006 0.000 0.260 150 G C 0.186 175.109 174.900 0.038 0.000 1.025 150 G CA -0.047 45.072 45.100 0.030 0.000 0.769 150 G HN 0.379 nan 8.290 nan 0.000 0.507 151 F N 1.712 121.595 119.950 -0.111 0.000 2.605 151 F HA 0.322 4.853 4.527 0.006 0.000 0.352 151 F C 1.864 177.599 175.800 -0.108 0.000 1.236 151 F CA 0.010 57.896 58.000 -0.191 0.000 1.267 151 F CB 0.400 39.152 39.000 -0.413 0.000 1.632 151 F HN 0.265 nan 8.300 nan 0.000 0.639 152 Q N 2.986 122.615 119.800 -0.285 0.000 2.096 152 Q HA -0.108 4.235 4.340 0.006 0.000 0.208 152 Q C 0.440 176.243 176.000 -0.328 0.000 0.993 152 Q CA 1.925 57.589 55.803 -0.232 0.000 0.862 152 Q CB -0.244 28.389 28.738 -0.175 0.000 0.915 152 Q HN 0.681 nan 8.270 nan 0.000 0.416 153 G N 0.000 108.444 108.800 -0.593 0.000 5.446 153 G HA2 0.000 3.963 3.960 0.006 0.000 0.244 153 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 153 G CA 0.000 44.730 45.100 -0.617 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925