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 1xnr_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N 3.003 124.215 121.223 -0.017 0.000 2.371 2 L HA 0.393 4.733 4.340 -0.000 0.000 0.272 2 L C 1.363 178.222 176.870 -0.019 0.000 1.124 2 L CA -0.053 54.774 54.840 -0.022 0.000 0.816 2 L CB 1.415 43.455 42.059 -0.032 0.000 1.129 2 L HN 0.957 nan 8.230 nan 0.000 0.448 3 T N -2.869 111.673 114.554 -0.019 0.000 2.983 3 T HA -0.003 4.347 4.350 -0.000 0.000 0.250 3 T C 0.385 175.076 174.700 -0.015 0.000 1.037 3 T CA 0.179 62.270 62.100 -0.015 0.000 1.142 3 T CB 0.114 68.973 68.868 -0.015 0.000 0.876 3 T HN 0.490 nan 8.240 nan 0.000 0.455 4 D N 1.985 122.372 120.400 -0.023 0.000 2.375 4 D HA 0.410 5.050 4.640 -0.000 0.000 0.259 4 D C -2.239 174.038 176.300 -0.038 0.000 1.235 4 D CA -2.602 51.384 54.000 -0.023 0.000 0.924 4 D CB 1.757 42.539 40.800 -0.029 0.000 1.143 4 D HN -0.092 nan 8.370 nan 0.000 0.529 5 P HA -0.139 nan 4.420 nan 0.000 0.216 5 P C 1.593 178.836 177.300 -0.095 0.000 1.153 5 P CA 0.612 63.677 63.100 -0.059 0.000 0.858 5 P CB 0.342 32.020 31.700 -0.037 0.000 0.789 6 I N -0.857 119.653 120.570 -0.099 0.000 2.315 6 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 6 I C 2.166 178.196 176.117 -0.146 0.000 1.117 6 I CA 1.398 62.596 61.300 -0.171 0.000 1.404 6 I CB -1.809 36.069 38.000 -0.204 0.000 1.071 6 I HN -0.096 nan 8.210 nan 0.000 0.419 7 A N 0.701 123.459 122.820 -0.104 0.000 1.873 7 A HA -0.261 4.059 4.320 -0.000 0.000 0.215 7 A C 2.121 179.642 177.584 -0.105 0.000 1.186 7 A CA 1.978 53.954 52.037 -0.102 0.000 0.616 7 A CB -0.778 18.175 19.000 -0.078 0.000 0.823 7 A HN 0.424 nan 8.150 nan 0.000 0.442 8 D N -0.479 119.865 120.400 -0.092 0.000 2.116 8 D HA -0.252 4.388 4.640 -0.000 0.000 0.193 8 D C 1.918 178.156 176.300 -0.103 0.000 0.998 8 D CA 2.092 56.040 54.000 -0.087 0.000 0.836 8 D CB -0.309 40.445 40.800 -0.076 0.000 0.951 8 D HN 0.432 nan 8.370 nan 0.000 0.449 9 M N -0.391 119.133 119.600 -0.127 0.000 2.067 9 M HA -0.137 4.343 4.480 -0.000 0.000 0.260 9 M C 2.213 178.425 176.300 -0.146 0.000 1.069 9 M CA 1.260 56.474 55.300 -0.142 0.000 1.117 9 M CB -0.147 32.345 32.600 -0.181 0.000 1.334 9 M HN 0.134 nan 8.290 nan 0.000 0.407 10 L N -0.575 120.552 121.223 -0.160 0.000 2.013 10 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 10 L C 2.358 179.135 176.870 -0.155 0.000 1.073 10 L CA 1.890 56.628 54.840 -0.169 0.000 0.753 10 L CB -1.357 40.595 42.059 -0.178 0.000 0.890 10 L HN 0.379 nan 8.230 nan 0.000 0.432 11 T N -1.015 113.459 114.554 -0.134 0.000 2.737 11 T HA -0.172 4.178 4.350 -0.000 0.000 0.265 11 T C 2.032 176.670 174.700 -0.104 0.000 1.038 11 T CA 1.099 63.127 62.100 -0.120 0.000 1.144 11 T CB -0.160 68.648 68.868 -0.100 0.000 0.866 11 T HN 0.212 nan 8.240 nan 0.000 0.434 12 R N 0.397 120.842 120.500 -0.092 0.000 2.113 12 R HA -0.094 4.246 4.340 -0.000 0.000 0.244 12 R C 2.356 178.607 176.300 -0.081 0.000 1.142 12 R CA 1.572 57.628 56.100 -0.074 0.000 0.953 12 R CB -0.561 29.700 30.300 -0.065 0.000 0.860 12 R HN 0.430 nan 8.270 nan 0.000 0.438 13 I N -0.374 120.134 120.570 -0.102 0.000 2.163 13 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 13 I C 2.692 178.738 176.117 -0.119 0.000 1.081 13 I CA 1.190 62.425 61.300 -0.109 0.000 1.353 13 I CB -0.351 37.571 38.000 -0.131 0.000 1.054 13 I HN 0.191 nan 8.210 nan 0.000 0.407 14 R N 1.115 121.531 120.500 -0.140 0.000 2.103 14 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 14 R C 2.126 178.352 176.300 -0.124 0.000 1.142 14 R CA 1.996 58.005 56.100 -0.152 0.000 0.960 14 R CB -0.163 30.035 30.300 -0.170 0.000 0.858 14 R HN 0.401 nan 8.270 nan 0.000 0.439 15 N N 0.285 118.925 118.700 -0.100 0.000 2.142 15 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 15 N C 1.608 177.075 175.510 -0.070 0.000 1.023 15 N CA 1.461 54.463 53.050 -0.081 0.000 0.852 15 N CB -0.445 38.004 38.487 -0.064 0.000 0.998 15 N HN 0.286 nan 8.380 nan 0.000 0.424 16 A N 0.824 123.610 122.820 -0.056 0.000 1.902 16 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 16 A C 2.315 179.888 177.584 -0.019 0.000 1.181 16 A CA 2.321 54.342 52.037 -0.026 0.000 0.623 16 A CB -1.276 17.718 19.000 -0.010 0.000 0.818 16 A HN 0.510 nan 8.150 nan 0.000 0.443 17 T N -2.596 111.936 114.554 -0.037 0.000 2.929 17 T HA -0.129 4.221 4.350 -0.000 0.000 0.271 17 T C 1.712 176.278 174.700 -0.224 0.000 1.085 17 T CA 1.495 63.586 62.100 -0.016 0.000 1.125 17 T CB -0.259 68.546 68.868 -0.105 0.000 0.874 17 T HN 0.299 nan 8.240 nan 0.000 0.494 18 R N 1.120 121.486 120.500 -0.222 0.000 2.299 18 R HA 0.224 4.564 4.340 -0.000 0.000 0.197 18 R C 1.774 177.910 176.300 -0.272 0.000 0.971 18 R CA 0.463 56.397 56.100 -0.276 0.000 1.030 18 R CB -0.160 30.057 30.300 -0.139 0.000 0.932 18 R HN 0.611 nan 8.270 nan 0.000 0.477 19 V N -4.497 115.296 119.914 -0.202 0.000 3.078 19 V HA 0.267 4.387 4.120 -0.000 0.000 0.344 19 V C -0.500 175.635 176.094 0.067 0.000 1.409 19 V CA -0.869 61.428 62.300 -0.006 0.000 1.146 19 V CB -0.891 30.939 31.823 0.012 0.000 1.126 19 V HN 0.324 nan 8.190 nan 0.000 0.513 20 Y N -0.023 120.213 120.300 -0.106 0.000 3.396 20 Y HA -0.239 4.311 4.550 -0.000 0.000 0.214 20 Y C 1.209 176.979 175.900 -0.218 0.000 1.203 20 Y CA 0.732 58.592 58.100 -0.400 0.000 1.401 20 Y CB -1.854 36.269 38.460 -0.562 0.000 1.409 20 Y HN 0.416 nan 8.280 nan 0.000 0.594 21 K N 0.685 121.131 120.400 0.077 0.000 2.402 21 K HA -0.064 4.256 4.320 -0.000 0.000 0.265 21 K C 1.415 178.117 176.600 0.170 0.000 0.978 21 K CA 0.344 56.687 56.287 0.092 0.000 0.913 21 K CB 0.672 33.212 32.500 0.066 0.000 0.954 21 K HN 0.388 nan 8.250 nan 0.000 0.511 22 E N 0.883 121.164 120.200 0.135 0.000 2.024 22 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 22 E C 0.886 177.594 176.600 0.179 0.000 0.974 22 E CA 1.203 57.720 56.400 0.196 0.000 0.810 22 E CB 0.077 29.876 29.700 0.164 0.000 0.775 22 E HN 0.640 nan 8.360 nan 0.000 0.453 23 S N -1.873 113.853 115.700 0.044 0.000 2.702 23 S HA 0.655 5.125 4.470 -0.000 0.000 0.272 23 S C -0.310 174.218 174.600 -0.119 0.000 1.068 23 S CA 0.147 58.227 58.200 -0.198 0.000 0.964 23 S CB 1.191 64.145 63.200 -0.410 0.000 1.307 23 S HN 0.310 nan 8.310 nan 0.000 0.567 24 T N 0.520 114.974 114.554 -0.167 0.000 3.880 24 T HA 0.256 4.606 4.350 -0.000 0.000 0.443 24 T C -2.516 172.142 174.700 -0.070 0.000 1.266 24 T CA -0.631 61.418 62.100 -0.085 0.000 1.080 24 T CB 0.156 68.989 68.868 -0.059 0.000 1.355 24 T HN 0.570 nan 8.240 nan 0.000 0.440 25 D N 2.037 122.429 120.400 -0.013 0.000 2.329 25 D HA 0.621 5.261 4.640 -0.000 0.000 0.246 25 D C 0.183 176.561 176.300 0.128 0.000 1.111 25 D CA 0.054 54.105 54.000 0.084 0.000 0.941 25 D CB 1.763 42.627 40.800 0.106 0.000 1.169 25 D HN 0.859 nan 8.370 nan 0.000 0.441 26 V N -0.233 119.783 119.914 0.170 0.000 2.882 26 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 26 V C -3.022 172.934 176.094 -0.229 0.000 1.273 26 V CA -2.012 60.283 62.300 -0.007 0.000 0.949 26 V CB 2.398 34.171 31.823 -0.084 0.000 1.071 26 V HN 0.277 nan 8.190 nan 0.000 0.432 27 P HA 0.294 nan 4.420 nan 0.000 0.264 27 P C -0.299 176.765 177.300 -0.392 0.000 1.183 27 P CA 0.661 63.281 63.100 -0.800 0.000 0.763 27 P CB 0.562 31.933 31.700 -0.548 0.000 0.807 28 A N 3.052 125.682 122.820 -0.316 0.000 2.354 28 A HA 0.597 4.917 4.320 -0.000 0.000 0.269 28 A C 0.124 177.643 177.584 -0.109 0.000 1.109 28 A CA 0.090 52.035 52.037 -0.154 0.000 0.800 28 A CB 0.111 19.070 19.000 -0.070 0.000 1.045 28 A HN 0.560 nan 8.150 nan 0.000 0.489 29 S N 1.653 117.309 115.700 -0.074 0.000 2.543 29 S HA 0.454 4.924 4.470 -0.000 0.000 0.271 29 S C 0.525 175.132 174.600 0.011 0.000 1.148 29 S CA -0.715 57.472 58.200 -0.021 0.000 0.914 29 S CB 1.346 64.541 63.200 -0.009 0.000 1.096 29 S HN 0.755 nan 8.310 nan 0.000 0.471 30 R N 0.268 120.797 120.500 0.049 0.000 2.136 30 R HA -0.136 4.204 4.340 -0.000 0.000 0.242 30 R C 1.855 178.231 176.300 0.126 0.000 1.131 30 R CA 2.367 58.511 56.100 0.073 0.000 0.937 30 R CB -0.574 29.770 30.300 0.073 0.000 0.863 30 R HN 0.703 nan 8.270 nan 0.000 0.435 31 F N 1.813 121.741 119.950 -0.037 0.000 2.091 31 F HA -0.247 4.280 4.527 -0.000 0.000 0.299 31 F C 1.852 177.614 175.800 -0.063 0.000 1.103 31 F CA 1.742 59.718 58.000 -0.040 0.000 1.228 31 F CB -0.348 38.630 39.000 -0.036 0.000 0.984 31 F HN -0.051 nan 8.300 nan 0.000 0.477 32 K N -0.049 120.248 120.400 -0.171 0.000 2.026 32 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 32 K C 2.134 178.572 176.600 -0.271 0.000 1.048 32 K CA 1.717 57.811 56.287 -0.322 0.000 0.929 32 K CB -0.442 31.912 32.500 -0.243 0.000 0.713 32 K HN 0.357 nan 8.250 nan 0.000 0.439 33 E N 0.929 121.016 120.200 -0.187 0.000 2.070 33 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 33 E C 1.881 178.399 176.600 -0.136 0.000 1.004 33 E CA 1.250 57.517 56.400 -0.222 0.000 0.805 33 E CB 0.181 29.842 29.700 -0.065 0.000 0.744 33 E HN 0.178 nan 8.360 nan 0.000 0.451 34 E N 0.468 120.657 120.200 -0.018 0.000 2.070 34 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 34 E C 2.232 178.831 176.600 -0.001 0.000 1.004 34 E CA 1.336 57.768 56.400 0.052 0.000 0.805 34 E CB -0.322 29.488 29.700 0.183 0.000 0.744 34 E HN 0.492 nan 8.360 nan 0.000 0.451 35 I N 0.687 121.193 120.570 -0.107 0.000 2.202 35 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 35 I C 2.637 178.691 176.117 -0.106 0.000 1.091 35 I CA 0.777 61.998 61.300 -0.132 0.000 1.368 35 I CB -0.510 37.317 38.000 -0.288 0.000 1.058 35 I HN 0.042 nan 8.210 nan 0.000 0.410 36 L N 0.577 121.686 121.223 -0.190 0.000 2.021 36 L HA -0.296 4.044 4.340 -0.000 0.000 0.215 36 L C 2.865 179.724 176.870 -0.017 0.000 1.074 36 L CA 1.598 56.323 54.840 -0.191 0.000 0.760 36 L CB -0.671 41.073 42.059 -0.524 0.000 0.889 36 L HN 0.252 nan 8.230 nan 0.000 0.433 37 R N -0.073 120.445 120.500 0.030 0.000 2.119 37 R HA -0.248 4.092 4.340 -0.000 0.000 0.246 37 R C 2.150 178.521 176.300 0.119 0.000 1.146 37 R CA 1.957 58.148 56.100 0.151 0.000 0.962 37 R CB -0.234 30.145 30.300 0.132 0.000 0.863 37 R HN 0.237 nan 8.270 nan 0.000 0.442 38 I N 0.231 120.853 120.570 0.088 0.000 2.193 38 I HA -0.242 3.928 4.170 -0.000 0.000 0.240 38 I C 2.030 178.239 176.117 0.153 0.000 1.084 38 I CA 0.810 62.174 61.300 0.105 0.000 1.365 38 I CB -0.462 37.594 38.000 0.093 0.000 1.064 38 I HN 0.145 nan 8.210 nan 0.000 0.410 39 L N 0.513 121.828 121.223 0.152 0.000 2.051 39 L HA -0.286 4.053 4.340 -0.000 0.000 0.214 39 L C 2.617 179.628 176.870 0.236 0.000 1.076 39 L CA 2.363 57.358 54.840 0.257 0.000 0.758 39 L CB -1.984 40.148 42.059 0.122 0.000 0.890 39 L HN 0.324 nan 8.230 nan 0.000 0.433 40 A N -0.572 122.346 122.820 0.163 0.000 1.841 40 A HA -0.222 4.098 4.320 -0.000 0.000 0.214 40 A C 2.530 180.156 177.584 0.071 0.000 1.195 40 A CA 1.518 53.634 52.037 0.132 0.000 0.611 40 A CB -0.595 18.509 19.000 0.173 0.000 0.835 40 A HN 0.329 nan 8.150 nan 0.000 0.443 41 R N -0.353 120.192 120.500 0.075 0.000 2.096 41 R HA -0.181 4.159 4.340 -0.000 0.000 0.240 41 R C 1.436 177.730 176.300 -0.010 0.000 1.139 41 R CA 1.850 57.973 56.100 0.038 0.000 0.952 41 R CB -0.252 30.081 30.300 0.055 0.000 0.854 41 R HN 0.429 nan 8.270 nan 0.000 0.436 42 E N -0.448 119.747 120.200 -0.008 0.000 2.516 42 E HA 0.008 4.358 4.350 -0.000 0.000 0.199 42 E C 0.513 176.867 176.600 -0.409 0.000 1.069 42 E CA 0.847 57.156 56.400 -0.151 0.000 0.876 42 E CB 0.022 29.706 29.700 -0.025 0.000 0.843 42 E HN 0.617 nan 8.360 nan 0.000 0.530 43 G N 1.177 109.831 108.800 -0.242 0.000 2.385 43 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.294 43 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.294 43 G C 0.141 174.811 174.900 -0.384 0.000 1.070 43 G CA 0.145 45.101 45.100 -0.241 0.000 1.172 43 G HN 0.241 nan 8.290 nan 0.000 0.516 44 F N -0.406 119.551 119.950 0.012 0.000 2.740 44 F HA 0.394 4.921 4.527 -0.000 0.000 0.304 44 F C 1.582 177.356 175.800 -0.044 0.000 1.098 44 F CA 0.361 58.354 58.000 -0.012 0.000 1.258 44 F CB 0.416 39.408 39.000 -0.014 0.000 1.061 44 F HN 0.530 nan 8.300 nan 0.000 0.598 45 I N -3.698 116.956 120.570 0.140 0.000 2.969 45 I HA 0.409 4.578 4.170 -0.000 0.000 0.307 45 I C 0.600 176.769 176.117 0.088 0.000 1.149 45 I CA -0.909 60.443 61.300 0.087 0.000 1.008 45 I CB 2.377 40.438 38.000 0.103 0.000 1.232 45 I HN -0.229 nan 8.210 nan 0.000 0.435 46 K N 2.196 122.658 120.400 0.104 0.000 2.025 46 K HA 0.274 4.594 4.320 -0.000 0.000 0.207 46 K C 0.831 177.503 176.600 0.121 0.000 1.049 46 K CA 1.359 57.704 56.287 0.097 0.000 0.933 46 K CB -0.143 32.422 32.500 0.108 0.000 0.714 46 K HN 0.976 nan 8.250 nan 0.000 0.438 47 G N -0.988 107.941 108.800 0.215 0.000 2.367 47 G HA2 0.274 4.234 3.960 -0.000 0.000 0.272 47 G HA3 0.274 4.234 3.960 -0.000 0.000 0.272 47 G C -1.898 173.250 174.900 0.414 0.000 1.271 47 G CA -0.415 44.831 45.100 0.242 0.000 0.893 47 G HN 0.225 nan 8.290 nan 0.000 0.485 48 Y N -1.142 119.286 120.300 0.214 0.000 2.871 48 Y HA 0.811 5.361 4.550 -0.000 0.000 0.331 48 Y C -1.082 174.930 175.900 0.187 0.000 1.378 48 Y CA -0.341 57.885 58.100 0.209 0.000 1.079 48 Y CB 0.972 39.478 38.460 0.078 0.000 1.441 48 Y HN 1.148 nan 8.280 nan 0.000 0.446 49 E N 0.053 120.415 120.200 0.270 0.000 2.416 49 E HA 0.510 4.860 4.350 -0.000 0.000 0.280 49 E C -1.932 174.824 176.600 0.259 0.000 1.055 49 E CA -1.385 55.078 56.400 0.106 0.000 0.825 49 E CB 1.533 31.289 29.700 0.093 0.000 1.312 49 E HN 0.601 nan 8.360 nan 0.000 0.452 50 R N 1.178 121.785 120.500 0.180 0.000 2.608 50 R HA 0.329 4.669 4.340 -0.000 0.000 0.277 50 R C -0.499 175.879 176.300 0.129 0.000 1.341 50 R CA -0.227 55.974 56.100 0.168 0.000 1.199 50 R CB 0.531 30.913 30.300 0.136 0.000 1.156 50 R HN 0.276 nan 8.270 nan 0.000 0.558 51 V N 1.513 121.510 119.914 0.137 0.000 3.036 51 V HA 0.145 4.265 4.120 -0.000 0.000 0.308 51 V C 0.138 176.298 176.094 0.109 0.000 1.070 51 V CA -0.325 62.037 62.300 0.104 0.000 1.056 51 V CB 1.665 33.538 31.823 0.085 0.000 1.084 51 V HN 0.552 nan 8.190 nan 0.000 0.471 52 D N 1.133 121.574 120.400 0.068 0.000 2.453 52 D HA 0.464 5.104 4.640 -0.000 0.000 0.238 52 D C -0.792 175.506 176.300 -0.003 0.000 1.088 52 D CA -0.024 54.016 54.000 0.066 0.000 0.854 52 D CB 1.645 42.480 40.800 0.058 0.000 1.076 52 D HN 0.225 nan 8.370 nan 0.000 0.533 53 V N 2.723 122.593 119.914 -0.073 0.000 2.439 53 V HA 0.154 4.274 4.120 -0.000 0.000 0.282 53 V C 0.620 176.637 176.094 -0.130 0.000 1.039 53 V CA -0.624 61.547 62.300 -0.216 0.000 0.913 53 V CB 1.482 32.935 31.823 -0.617 0.000 0.983 53 V HN 0.725 nan 8.190 nan 0.000 0.460 54 D N 4.063 124.410 120.400 -0.088 0.000 2.733 54 D HA -0.226 4.414 4.640 -0.000 0.000 0.232 54 D C 1.314 177.616 176.300 0.003 0.000 1.161 54 D CA 1.959 55.935 54.000 -0.040 0.000 0.653 54 D CB -0.999 39.774 40.800 -0.046 0.000 1.052 54 D HN 1.353 nan 8.370 nan 0.000 0.424 55 G N -1.197 107.612 108.800 0.015 0.000 2.304 55 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.252 55 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.252 55 G C 0.277 175.220 174.900 0.072 0.000 1.014 55 G CA 0.679 45.802 45.100 0.038 0.000 0.619 55 G HN 0.473 nan 8.290 nan 0.000 0.525 56 K N 1.706 122.176 120.400 0.116 0.000 2.143 56 K HA 0.481 4.801 4.320 -0.000 0.000 0.272 56 K C -2.467 174.311 176.600 0.296 0.000 1.001 56 K CA -2.437 53.962 56.287 0.187 0.000 0.915 56 K CB 1.644 34.294 32.500 0.250 0.000 1.047 56 K HN 0.214 nan 8.250 nan 0.000 0.458 57 P HA 0.100 nan 4.420 nan 0.000 0.271 57 P C -1.015 176.385 177.300 0.168 0.000 1.233 57 P CA 0.156 63.366 63.100 0.183 0.000 0.764 57 P CB 0.325 32.069 31.700 0.072 0.000 0.825 58 Y N 2.448 122.756 120.300 0.014 0.000 2.805 58 Y HA 0.590 5.140 4.550 -0.000 0.000 0.321 58 Y C 0.437 176.347 175.900 0.017 0.000 1.203 58 Y CA -1.066 57.035 58.100 0.002 0.000 1.165 58 Y CB 1.206 39.663 38.460 -0.006 0.000 1.371 58 Y HN 0.104 nan 8.280 nan 0.000 0.564 59 L N 2.236 123.559 121.223 0.167 0.000 2.573 59 L HA 0.397 4.737 4.340 -0.000 0.000 0.260 59 L C -0.637 176.284 176.870 0.085 0.000 0.997 59 L CA -0.697 54.214 54.840 0.120 0.000 0.890 59 L CB 0.970 43.024 42.059 -0.008 0.000 1.179 59 L HN 0.412 nan 8.230 nan 0.000 0.439 60 R N 1.307 121.853 120.500 0.078 0.000 2.758 60 R HA 0.297 4.637 4.340 -0.000 0.000 0.263 60 R C -0.529 175.691 176.300 -0.134 0.000 1.010 60 R CA -0.055 55.985 56.100 -0.100 0.000 1.114 60 R CB 1.128 31.308 30.300 -0.199 0.000 0.985 60 R HN 0.244 nan 8.270 nan 0.000 0.439 61 V N 4.177 123.916 119.914 -0.292 0.000 2.488 61 V HA 0.169 4.289 4.120 -0.000 0.000 0.293 61 V C -1.121 174.802 176.094 -0.285 0.000 1.027 61 V CA -0.756 61.446 62.300 -0.164 0.000 0.862 61 V CB 1.261 33.035 31.823 -0.082 0.000 1.008 61 V HN 0.546 nan 8.190 nan 0.000 0.428 62 Y N 5.277 125.633 120.300 0.093 0.000 2.539 62 Y HA 0.394 4.944 4.550 -0.000 0.000 0.352 62 Y C 0.437 176.361 175.900 0.039 0.000 1.004 62 Y CA -0.685 57.458 58.100 0.072 0.000 1.278 62 Y CB 0.381 38.881 38.460 0.067 0.000 1.136 62 Y HN 0.353 nan 8.280 nan 0.000 0.528 63 L N 3.463 124.745 121.223 0.098 0.000 2.466 63 L HA 0.386 4.726 4.340 -0.000 0.000 0.257 63 L C 0.109 176.895 176.870 -0.139 0.000 1.189 63 L CA -0.795 53.999 54.840 -0.076 0.000 0.813 63 L CB 0.361 42.321 42.059 -0.164 0.000 1.118 63 L HN 0.543 nan 8.230 nan 0.000 0.471 64 K N 0.441 120.590 120.400 -0.418 0.000 2.385 64 K HA 0.690 5.010 4.320 -0.000 0.000 0.248 64 K C -1.639 174.542 176.600 -0.699 0.000 0.955 64 K CA -0.584 55.522 56.287 -0.302 0.000 0.816 64 K CB 2.330 34.772 32.500 -0.098 0.000 1.250 64 K HN 0.277 nan 8.250 nan 0.000 0.434 65 Y N -1.099 119.257 120.300 0.093 0.000 2.615 65 Y HA 0.415 4.965 4.550 -0.000 0.000 0.341 65 Y C 0.696 176.646 175.900 0.083 0.000 1.089 65 Y CA -1.113 57.051 58.100 0.107 0.000 1.049 65 Y CB 1.414 39.996 38.460 0.204 0.000 1.296 65 Y HN 0.745 nan 8.280 nan 0.000 0.470 66 G N 0.991 109.929 108.800 0.229 0.000 2.529 66 G HA2 0.439 4.399 3.960 -0.000 0.000 0.277 66 G HA3 0.439 4.399 3.960 -0.000 0.000 0.277 66 G C -2.614 172.367 174.900 0.134 0.000 1.383 66 G CA -1.014 44.172 45.100 0.143 0.000 1.050 66 G HN 0.412 nan 8.290 nan 0.000 0.526 67 P HA 0.306 nan 4.420 nan 0.000 0.290 67 P C -0.586 176.731 177.300 0.028 0.000 1.283 67 P CA -0.924 62.209 63.100 0.054 0.000 0.869 67 P CB 1.601 33.327 31.700 0.043 0.000 1.100 68 R N 2.497 122.995 120.500 -0.005 0.000 2.486 68 R HA -0.040 4.300 4.340 -0.000 0.000 0.304 68 R C 0.351 176.644 176.300 -0.013 0.000 0.913 68 R CA 0.605 56.684 56.100 -0.034 0.000 1.124 68 R CB 0.136 30.408 30.300 -0.047 0.000 0.891 68 R HN 0.453 nan 8.270 nan 0.000 0.410 69 R N 2.849 123.342 120.500 -0.013 0.000 2.541 69 R HA 0.209 4.549 4.340 -0.000 0.000 0.254 69 R C -0.066 176.231 176.300 -0.005 0.000 1.130 69 R CA -0.721 55.380 56.100 0.003 0.000 1.152 69 R CB 0.803 31.113 30.300 0.017 0.000 1.222 69 R HN 0.645 nan 8.270 nan 0.000 0.579 70 Q N -0.664 119.138 119.800 0.003 0.000 2.195 70 Q HA 0.439 4.779 4.340 -0.000 0.000 0.250 70 Q C 0.193 176.194 176.000 0.002 0.000 0.988 70 Q CA -0.327 55.476 55.803 0.000 0.000 0.911 70 Q CB 1.696 30.436 28.738 0.004 0.000 1.258 70 Q HN 0.813 nan 8.270 nan 0.000 0.475 71 G N 1.162 109.961 108.800 -0.000 0.000 2.593 71 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.237 71 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.237 71 G C -2.390 172.509 174.900 -0.002 0.000 1.312 71 G CA -0.698 44.403 45.100 0.001 0.000 0.896 71 G HN 0.571 nan 8.290 nan 0.000 0.574 72 P HA 0.384 nan 4.420 nan 0.000 0.271 72 P C -0.173 177.127 177.300 -0.001 0.000 1.216 72 P CA 1.086 64.185 63.100 -0.001 0.000 0.776 72 P CB 0.870 32.572 31.700 0.004 0.000 0.881 73 D N 2.763 123.159 120.400 -0.008 0.000 3.620 73 D HA -0.106 4.534 4.640 -0.000 0.000 0.237 73 D C -1.491 174.796 176.300 -0.021 0.000 1.111 73 D CA 0.050 54.044 54.000 -0.011 0.000 1.070 73 D CB -0.477 40.329 40.800 0.009 0.000 0.891 73 D HN 0.320 nan 8.370 nan 0.000 0.412 74 P HA -0.031 nan 4.420 nan 0.000 0.249 74 P C 0.416 177.658 177.300 -0.097 0.000 1.229 74 P CA -0.057 63.010 63.100 -0.056 0.000 0.788 74 P CB 0.223 31.886 31.700 -0.062 0.000 1.072 75 R N 1.575 121.999 120.500 -0.126 0.000 2.504 75 R HA 0.071 4.411 4.340 -0.000 0.000 0.291 75 R C -1.978 174.255 176.300 -0.112 0.000 0.974 75 R CA -1.082 54.869 56.100 -0.247 0.000 1.077 75 R CB -0.632 29.558 30.300 -0.183 0.000 0.926 75 R HN 0.181 nan 8.270 nan 0.000 0.407 76 P HA -0.126 nan 4.420 nan 0.000 0.267 76 P C -0.371 177.057 177.300 0.213 0.000 1.201 76 P CA 0.171 63.308 63.100 0.061 0.000 0.775 76 P CB 0.502 32.261 31.700 0.099 0.000 0.854 77 E N 1.621 121.912 120.200 0.153 0.000 2.374 77 E HA 0.026 4.376 4.350 -0.000 0.000 0.260 77 E C -0.311 176.342 176.600 0.090 0.000 1.101 77 E CA -0.485 55.978 56.400 0.105 0.000 0.907 77 E CB 0.453 30.201 29.700 0.080 0.000 1.014 77 E HN 0.326 nan 8.360 nan 0.000 0.427 78 Q N 1.779 121.515 119.800 -0.106 0.000 2.235 78 Q HA 0.125 4.465 4.340 -0.000 0.000 0.250 78 Q C 0.952 176.749 176.000 -0.339 0.000 0.909 78 Q CA -0.238 55.466 55.803 -0.166 0.000 0.910 78 Q CB 1.905 30.513 28.738 -0.217 0.000 1.223 78 Q HN 0.475 nan 8.270 nan 0.000 0.432 79 V N 1.636 121.469 119.914 -0.135 0.000 2.453 79 V HA -0.104 4.016 4.120 -0.000 0.000 0.247 79 V C 1.215 177.408 176.094 0.165 0.000 1.048 79 V CA 1.284 63.597 62.300 0.020 0.000 1.049 79 V CB -0.052 31.785 31.823 0.024 0.000 0.672 79 V HN 0.615 nan 8.190 nan 0.000 0.457 80 I N 0.950 121.538 120.570 0.029 0.000 2.317 80 I HA 0.194 4.364 4.170 -0.000 0.000 0.286 80 I C 0.812 176.914 176.117 -0.025 0.000 1.119 80 I CA -0.259 61.060 61.300 0.032 0.000 1.228 80 I CB 0.349 38.279 38.000 -0.117 0.000 1.476 80 I HN 0.328 nan 8.210 nan 0.000 0.514 81 H N 2.115 121.159 119.070 -0.042 0.000 2.556 81 H HA 0.097 4.653 4.556 -0.000 0.000 0.268 81 H C 0.087 175.202 175.328 -0.355 0.000 0.996 81 H CA 0.389 56.388 56.048 -0.081 0.000 1.157 81 H CB -0.393 29.447 29.762 0.130 0.000 1.355 81 H HN 0.590 nan 8.280 nan 0.000 0.597 82 H N -0.896 117.849 119.070 -0.542 0.000 3.140 82 H HA 0.374 4.930 4.556 -0.000 0.000 0.336 82 H C -1.799 173.119 175.328 -0.684 0.000 1.142 82 H CA -0.841 54.678 56.048 -0.881 0.000 1.308 82 H CB 1.209 29.687 29.762 -2.140 0.000 1.970 82 H HN 0.137 nan 8.280 nan 0.000 0.521 83 I N 5.217 125.328 120.570 -0.765 0.000 2.594 83 I HA 0.306 4.476 4.170 -0.000 0.000 0.272 83 I C -1.844 173.981 176.117 -0.487 0.000 1.225 83 I CA -0.315 60.688 61.300 -0.494 0.000 1.084 83 I CB 0.349 38.121 38.000 -0.379 0.000 1.324 83 I HN 0.605 nan 8.210 nan 0.000 0.481 84 R N 5.828 126.082 120.500 -0.410 0.000 2.445 84 R HA 0.492 4.832 4.340 -0.000 0.000 0.308 84 R C -0.355 175.862 176.300 -0.138 0.000 0.961 84 R CA -0.814 55.123 56.100 -0.271 0.000 0.862 84 R CB 1.340 31.518 30.300 -0.204 0.000 1.144 84 R HN 0.548 nan 8.270 nan 0.000 0.447 85 R N 4.908 125.331 120.500 -0.129 0.000 2.489 85 R HA 0.090 4.430 4.340 -0.000 0.000 0.287 85 R C 0.412 176.675 176.300 -0.062 0.000 1.053 85 R CA 0.426 56.469 56.100 -0.094 0.000 1.036 85 R CB 0.326 30.570 30.300 -0.094 0.000 0.966 85 R HN 0.742 nan 8.270 nan 0.000 0.432 86 I N 0.813 121.355 120.570 -0.046 0.000 4.682 86 I HA -0.041 4.129 4.170 -0.000 0.000 0.229 86 I C 0.745 176.832 176.117 -0.051 0.000 0.980 86 I CA -0.017 61.263 61.300 -0.034 0.000 1.588 86 I CB -0.553 37.435 38.000 -0.019 0.000 1.448 86 I HN 0.527 nan 8.210 nan 0.000 0.457 87 S N 2.125 117.784 115.700 -0.069 0.000 2.563 87 S HA 0.025 4.495 4.470 -0.000 0.000 0.294 87 S C -0.467 174.088 174.600 -0.076 0.000 1.279 87 S CA 0.130 58.267 58.200 -0.105 0.000 1.069 87 S CB -0.254 62.839 63.200 -0.179 0.000 0.828 87 S HN 0.241 nan 8.310 nan 0.000 0.497 88 K N 4.607 124.966 120.400 -0.070 0.000 2.433 88 K HA 0.604 4.924 4.320 -0.000 0.000 0.252 88 K C -2.855 173.721 176.600 -0.040 0.000 1.015 88 K CA -2.513 53.747 56.287 -0.046 0.000 0.860 88 K CB 1.099 33.575 32.500 -0.040 0.000 1.359 88 K HN 0.360 nan 8.250 nan 0.000 0.452 89 P HA -0.045 nan 4.420 nan 0.000 0.269 89 P C 0.345 177.637 177.300 -0.014 0.000 1.215 89 P CA 0.564 63.656 63.100 -0.013 0.000 0.780 89 P CB 0.302 31.999 31.700 -0.005 0.000 0.898 90 G N 1.383 110.179 108.800 -0.006 0.000 2.249 90 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.273 90 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.273 90 G C 0.395 175.288 174.900 -0.011 0.000 1.036 90 G CA 0.048 45.145 45.100 -0.005 0.000 0.824 90 G HN 0.709 nan 8.290 nan 0.000 0.504 91 R N -1.417 119.071 120.500 -0.021 0.000 2.189 91 R HA -0.003 4.337 4.340 -0.000 0.000 0.157 91 R C 0.269 176.523 176.300 -0.076 0.000 1.101 91 R CA -0.547 55.533 56.100 -0.034 0.000 0.700 91 R CB -0.615 29.667 30.300 -0.031 0.000 1.317 91 R HN 0.298 nan 8.270 nan 0.000 0.397 92 R N -0.046 120.396 120.500 -0.097 0.000 2.694 92 R HA 0.394 4.734 4.340 -0.000 0.000 0.268 92 R C -0.019 176.052 176.300 -0.381 0.000 1.061 92 R CA -0.207 55.738 56.100 -0.258 0.000 1.133 92 R CB 0.700 30.864 30.300 -0.227 0.000 1.020 92 R HN 0.040 nan 8.270 nan 0.000 0.475 93 V N 4.449 124.003 119.914 -0.599 0.000 2.488 93 V HA 0.315 4.435 4.120 -0.000 0.000 0.293 93 V C -1.256 174.550 176.094 -0.479 0.000 1.027 93 V CA -0.740 61.313 62.300 -0.411 0.000 0.862 93 V CB 1.149 32.863 31.823 -0.182 0.000 1.008 93 V HN 0.574 nan 8.190 nan 0.000 0.428 94 Y N 3.853 124.160 120.300 0.011 0.000 2.409 94 Y HA 0.806 5.356 4.550 -0.000 0.000 0.339 94 Y C 0.178 176.085 175.900 0.011 0.000 1.033 94 Y CA -1.205 56.901 58.100 0.010 0.000 1.094 94 Y CB 2.155 40.618 38.460 0.004 0.000 1.210 94 Y HN 0.505 nan 8.280 nan 0.000 0.456 95 V N -0.733 119.282 119.914 0.167 0.000 2.962 95 V HA 0.997 5.117 4.120 -0.000 0.000 0.313 95 V C 0.021 176.161 176.094 0.078 0.000 1.099 95 V CA -0.950 61.409 62.300 0.098 0.000 0.971 95 V CB 1.491 33.352 31.823 0.063 0.000 1.028 95 V HN 0.930 nan 8.190 nan 0.000 0.430 96 G N 0.465 109.297 108.800 0.054 0.000 2.507 96 G HA2 0.420 4.380 3.960 -0.000 0.000 0.271 96 G HA3 0.420 4.380 3.960 -0.000 0.000 0.271 96 G C 0.769 175.690 174.900 0.035 0.000 1.189 96 G CA 0.060 45.183 45.100 0.038 0.000 0.859 96 G HN 1.498 nan 8.290 nan 0.000 0.542 97 V N 0.875 120.806 119.914 0.029 0.000 2.453 97 V HA -0.188 3.932 4.120 -0.000 0.000 0.252 97 V C 2.536 178.644 176.094 0.024 0.000 1.068 97 V CA 2.723 65.039 62.300 0.027 0.000 1.070 97 V CB -0.465 31.371 31.823 0.021 0.000 0.664 97 V HN 0.856 nan 8.190 nan 0.000 0.461 98 K N -0.758 119.655 120.400 0.021 0.000 2.459 98 K HA 0.011 4.331 4.320 -0.000 0.000 0.193 98 K C 1.506 178.118 176.600 0.020 0.000 1.030 98 K CA 1.161 57.458 56.287 0.018 0.000 1.026 98 K CB -0.002 32.507 32.500 0.014 0.000 0.809 98 K HN 0.543 nan 8.250 nan 0.000 0.504 99 E N 1.006 121.221 120.200 0.025 0.000 2.447 99 E HA 0.169 4.519 4.350 -0.000 0.000 0.204 99 E C 0.034 176.651 176.600 0.029 0.000 0.977 99 E CA -0.333 56.084 56.400 0.027 0.000 0.950 99 E CB 0.324 30.045 29.700 0.034 0.000 0.975 99 E HN 0.184 nan 8.360 nan 0.000 0.496 100 I N 4.600 125.189 120.570 0.032 0.000 2.906 100 I HA -0.062 4.108 4.170 -0.000 0.000 0.302 100 I C -1.726 174.408 176.117 0.028 0.000 1.220 100 I CA -0.903 60.417 61.300 0.034 0.000 1.441 100 I CB -0.060 37.962 38.000 0.036 0.000 1.336 100 I HN -0.044 nan 8.210 nan 0.000 0.565 101 P HA 0.186 nan 4.420 nan 0.000 0.276 101 P C -1.174 176.140 177.300 0.024 0.000 1.252 101 P CA -0.738 62.376 63.100 0.025 0.000 0.802 101 P CB 0.627 32.344 31.700 0.028 0.000 1.035 102 R N 0.293 120.800 120.500 0.013 0.000 2.575 102 R HA 0.388 4.728 4.340 -0.000 0.000 0.281 102 R C -0.610 175.687 176.300 -0.004 0.000 1.272 102 R CA -0.785 55.319 56.100 0.007 0.000 1.417 102 R CB -0.467 29.831 30.300 -0.004 0.000 1.121 102 R HN 0.045 nan 8.270 nan 0.000 0.583 103 V N 3.571 123.496 119.914 0.020 0.000 2.539 103 V HA -0.102 4.018 4.120 -0.000 0.000 0.294 103 V C 0.976 177.039 176.094 -0.051 0.000 0.994 103 V CA 0.322 62.633 62.300 0.018 0.000 1.169 103 V CB -0.853 31.035 31.823 0.108 0.000 0.898 103 V HN 0.858 nan 8.190 nan 0.000 0.471 104 R N 4.970 125.365 120.500 -0.175 0.000 2.837 104 R HA -0.181 4.159 4.340 -0.000 0.000 0.264 104 R C 0.791 177.010 176.300 -0.135 0.000 0.906 104 R CA 0.081 56.030 56.100 -0.252 0.000 0.711 104 R CB -0.646 29.425 30.300 -0.382 0.000 1.701 104 R HN 0.759 nan 8.270 nan 0.000 0.514 105 R N -0.558 119.880 120.500 -0.104 0.000 3.490 105 R HA -0.308 4.032 4.340 -0.000 0.000 0.243 105 R C 1.287 177.563 176.300 -0.040 0.000 1.017 105 R CA 1.486 57.547 56.100 -0.065 0.000 0.680 105 R CB -1.711 28.547 30.300 -0.070 0.000 1.056 105 R HN 1.043 nan 8.270 nan 0.000 0.484 106 G N -1.160 107.626 108.800 -0.023 0.000 2.254 106 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.225 106 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.225 106 G C 0.777 175.692 174.900 0.027 0.000 1.003 106 G CA 0.109 45.213 45.100 0.006 0.000 0.622 106 G HN 0.307 nan 8.290 nan 0.000 0.507 107 L N 1.165 122.392 121.223 0.007 0.000 2.549 107 L HA 0.363 4.703 4.340 -0.000 0.000 0.229 107 L C 1.418 178.368 176.870 0.134 0.000 1.158 107 L CA 0.928 55.792 54.840 0.040 0.000 0.842 107 L CB -0.668 41.387 42.059 -0.007 0.000 0.952 107 L HN 0.488 nan 8.230 nan 0.000 0.452 108 G N 0.393 109.283 108.800 0.150 0.000 2.571 108 G HA2 0.583 4.543 3.960 -0.000 0.000 0.304 108 G HA3 0.583 4.543 3.960 -0.000 0.000 0.304 108 G C -0.522 174.518 174.900 0.232 0.000 1.314 108 G CA -0.589 44.681 45.100 0.282 0.000 0.975 108 G HN 0.057 nan 8.290 nan 0.000 0.485 109 I N -0.590 120.149 120.570 0.282 0.000 3.562 109 I HA 0.840 5.010 4.170 -0.000 0.000 0.285 109 I C 0.296 176.491 176.117 0.129 0.000 1.211 109 I CA -1.058 60.363 61.300 0.201 0.000 0.887 109 I CB 2.067 40.225 38.000 0.263 0.000 1.581 109 I HN 0.630 nan 8.210 nan 0.000 0.735 110 A N 2.909 125.788 122.820 0.098 0.000 3.124 110 A HA 0.486 4.806 4.320 -0.000 0.000 0.295 110 A C -0.397 177.220 177.584 0.056 0.000 1.199 110 A CA -0.462 51.615 52.037 0.067 0.000 0.845 110 A CB -0.514 18.527 19.000 0.068 0.000 1.381 110 A HN 0.625 nan 8.150 nan 0.000 0.537 111 I N 1.742 122.337 120.570 0.041 0.000 2.919 111 I HA 0.105 4.275 4.170 -0.000 0.000 0.303 111 I C 0.086 176.234 176.117 0.053 0.000 1.221 111 I CA 0.805 62.131 61.300 0.044 0.000 1.444 111 I CB 0.470 38.476 38.000 0.010 0.000 1.331 111 I HN 0.643 nan 8.210 nan 0.000 0.572 112 L N 4.324 125.592 121.223 0.075 0.000 2.506 112 L HA 0.562 4.902 4.340 -0.000 0.000 0.257 112 L C -0.715 176.218 176.870 0.106 0.000 0.964 112 L CA -0.439 54.452 54.840 0.085 0.000 0.836 112 L CB 1.936 44.035 42.059 0.067 0.000 1.384 112 L HN 0.405 nan 8.230 nan 0.000 0.410 113 S N 1.160 116.930 115.700 0.118 0.000 2.499 113 S HA 0.864 5.334 4.470 -0.000 0.000 0.279 113 S C -0.029 174.609 174.600 0.064 0.000 1.219 113 S CA 0.469 58.725 58.200 0.093 0.000 1.062 113 S CB 0.316 63.548 63.200 0.053 0.000 0.978 113 S HN 1.262 nan 8.310 nan 0.000 0.489 114 T N 0.693 115.273 114.554 0.043 0.000 2.888 114 T HA 0.456 4.806 4.350 -0.000 0.000 0.288 114 T C 1.229 175.934 174.700 0.009 0.000 1.063 114 T CA -0.066 62.054 62.100 0.033 0.000 1.010 114 T CB 0.935 69.825 68.868 0.036 0.000 1.214 114 T HN 0.668 nan 8.240 nan 0.000 0.533 115 S N -0.347 115.354 115.700 0.003 0.000 2.474 115 S HA 0.018 4.488 4.470 -0.000 0.000 0.235 115 S C 1.207 175.806 174.600 -0.003 0.000 0.997 115 S CA 0.308 58.502 58.200 -0.009 0.000 0.949 115 S CB -0.595 62.597 63.200 -0.013 0.000 0.766 115 S HN 0.727 nan 8.310 nan 0.000 0.517 116 K N 1.506 121.910 120.400 0.008 0.000 2.446 116 K HA 0.400 4.720 4.320 -0.000 0.000 0.203 116 K C 0.865 177.477 176.600 0.019 0.000 1.027 116 K CA 0.231 56.525 56.287 0.013 0.000 1.166 116 K CB 0.163 32.672 32.500 0.017 0.000 0.869 116 K HN 0.543 nan 8.250 nan 0.000 0.504 117 G N 0.291 109.102 108.800 0.017 0.000 2.549 117 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.404 117 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.404 117 G C -0.945 173.985 174.900 0.050 0.000 1.292 117 G CA -1.017 44.100 45.100 0.029 0.000 0.935 117 G HN -0.059 nan 8.290 nan 0.000 0.512 118 V N 1.431 121.392 119.914 0.079 0.000 2.385 118 V HA 0.638 4.758 4.120 -0.000 0.000 0.269 118 V C 0.738 176.887 176.094 0.091 0.000 1.043 118 V CA 0.380 62.749 62.300 0.115 0.000 0.906 118 V CB 0.097 32.029 31.823 0.183 0.000 0.995 118 V HN 0.986 nan 8.190 nan 0.000 0.467 119 L N 2.597 123.869 121.223 0.083 0.000 2.469 119 L HA 0.796 5.136 4.340 -0.000 0.000 0.256 119 L C 0.266 177.180 176.870 0.072 0.000 1.006 119 L CA -0.958 53.925 54.840 0.072 0.000 0.832 119 L CB 1.999 44.094 42.059 0.059 0.000 1.421 119 L HN 0.549 nan 8.230 nan 0.000 0.410 120 T N -3.155 111.442 114.554 0.072 0.000 2.701 120 T HA 0.053 4.403 4.350 -0.000 0.000 0.303 120 T C 0.831 175.570 174.700 0.066 0.000 1.030 120 T CA 0.340 62.486 62.100 0.077 0.000 1.010 120 T CB 0.496 69.416 68.868 0.086 0.000 1.007 120 T HN 0.858 nan 8.240 nan 0.000 0.532 121 D N 0.374 120.814 120.400 0.067 0.000 2.117 121 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 121 D C 1.985 178.314 176.300 0.048 0.000 0.982 121 D CA 0.610 54.643 54.000 0.055 0.000 0.828 121 D CB -0.226 40.606 40.800 0.054 0.000 0.967 121 D HN 0.319 nan 8.370 nan 0.000 0.464 122 R N 1.047 121.577 120.500 0.050 0.000 2.094 122 R HA -0.100 4.240 4.340 -0.000 0.000 0.239 122 R C 2.365 178.687 176.300 0.037 0.000 1.137 122 R CA 1.253 57.377 56.100 0.040 0.000 0.943 122 R CB -0.731 29.594 30.300 0.041 0.000 0.850 122 R HN 0.484 nan 8.270 nan 0.000 0.433 123 E N 0.185 120.411 120.200 0.042 0.000 2.012 123 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 123 E C 2.055 178.677 176.600 0.036 0.000 1.007 123 E CA 1.473 57.896 56.400 0.039 0.000 0.816 123 E CB -0.285 29.442 29.700 0.045 0.000 0.762 123 E HN 0.343 nan 8.360 nan 0.000 0.451 124 A N 1.591 124.436 122.820 0.041 0.000 1.894 124 A HA -0.353 3.967 4.320 -0.000 0.000 0.220 124 A C 2.131 179.734 177.584 0.032 0.000 1.237 124 A CA 2.373 54.434 52.037 0.039 0.000 0.660 124 A CB -0.843 18.184 19.000 0.044 0.000 0.835 124 A HN 0.194 nan 8.150 nan 0.000 0.461 125 R N -0.318 120.201 120.500 0.032 0.000 2.103 125 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 125 R C 2.347 178.661 176.300 0.022 0.000 1.142 125 R CA 2.101 58.217 56.100 0.026 0.000 0.960 125 R CB -0.285 30.031 30.300 0.025 0.000 0.858 125 R HN 0.652 nan 8.270 nan 0.000 0.439 126 K N 0.564 120.978 120.400 0.023 0.000 1.978 126 K HA -0.132 4.188 4.320 -0.000 0.000 0.214 126 K C 1.722 178.333 176.600 0.018 0.000 1.049 126 K CA 1.696 57.995 56.287 0.020 0.000 0.939 126 K CB -0.197 32.316 32.500 0.021 0.000 0.721 126 K HN 0.239 nan 8.250 nan 0.000 0.441 127 L N 1.132 122.368 121.223 0.021 0.000 2.711 127 L HA 0.068 4.407 4.340 -0.000 0.000 0.242 127 L C 0.744 177.624 176.870 0.017 0.000 1.153 127 L CA 0.369 55.220 54.840 0.018 0.000 0.898 127 L CB -1.108 40.963 42.059 0.020 0.000 1.044 127 L HN 0.554 nan 8.230 nan 0.000 0.437 128 G N 1.868 110.678 108.800 0.018 0.000 2.369 128 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.286 128 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.286 128 G C 0.019 174.929 174.900 0.017 0.000 0.938 128 G CA 0.627 45.737 45.100 0.016 0.000 1.271 128 G HN 0.416 nan 8.290 nan 0.000 0.488 129 V N -1.827 118.100 119.914 0.021 0.000 3.114 129 V HA 1.058 5.178 4.120 -0.000 0.000 0.308 129 V C 0.528 176.639 176.094 0.030 0.000 1.168 129 V CA -0.010 62.303 62.300 0.022 0.000 1.015 129 V CB 1.864 33.699 31.823 0.020 0.000 1.050 129 V HN 1.304 nan 8.190 nan 0.000 0.433 130 G N -0.379 108.441 108.800 0.033 0.000 3.107 130 G HA2 1.013 4.973 3.960 -0.000 0.000 0.232 130 G HA3 1.013 4.973 3.960 -0.000 0.000 0.232 130 G C -0.026 174.910 174.900 0.059 0.000 1.339 130 G CA -0.409 44.719 45.100 0.047 0.000 1.033 130 G HN 2.070 nan 8.290 nan 0.000 0.567 131 G N -1.580 107.275 108.800 0.092 0.000 2.333 131 G HA2 0.340 4.300 3.960 -0.000 0.000 0.288 131 G HA3 0.340 4.300 3.960 -0.000 0.000 0.288 131 G C -1.234 173.796 174.900 0.217 0.000 1.286 131 G CA -0.374 44.805 45.100 0.132 0.000 0.865 131 G HN 0.684 nan 8.290 nan 0.000 0.506 132 E N 0.171 120.538 120.200 0.278 0.000 2.328 132 E HA 0.268 4.618 4.350 -0.000 0.000 0.265 132 E C 0.243 176.868 176.600 0.042 0.000 1.057 132 E CA -0.371 56.123 56.400 0.157 0.000 0.916 132 E CB 0.476 30.240 29.700 0.106 0.000 0.993 132 E HN 0.491 nan 8.360 nan 0.000 0.446 133 L N 5.412 126.623 121.223 -0.019 0.000 2.456 133 L HA 0.085 4.425 4.340 -0.000 0.000 0.272 133 L C 0.764 177.629 176.870 -0.007 0.000 1.189 133 L CA 0.102 54.943 54.840 0.001 0.000 0.846 133 L CB 0.508 42.560 42.059 -0.010 0.000 1.111 133 L HN 0.803 nan 8.230 nan 0.000 0.475 134 I N 2.578 123.161 120.570 0.022 0.000 4.124 134 I HA 0.091 4.261 4.170 -0.000 0.000 0.311 134 I C -0.435 175.673 176.117 -0.016 0.000 1.259 134 I CA 0.229 61.542 61.300 0.022 0.000 1.315 134 I CB 0.827 38.872 38.000 0.075 0.000 1.223 134 I HN 0.782 nan 8.210 nan 0.000 0.441 135 C N -0.434 118.857 119.300 -0.014 0.000 3.119 135 C HA 0.248 4.708 4.460 -0.000 0.000 0.440 135 C C -0.524 174.456 174.990 -0.015 0.000 0.955 135 C CA -1.361 57.637 59.018 -0.034 0.000 1.088 135 C CB -0.322 27.368 27.740 -0.083 0.000 1.551 135 C HN 0.258 nan 8.230 nan 0.000 0.641 136 E N 1.007 121.220 120.200 0.022 0.000 2.392 136 E HA 0.536 4.886 4.350 -0.000 0.000 0.256 136 E C -0.095 176.502 176.600 -0.004 0.000 1.145 136 E CA -0.398 56.047 56.400 0.076 0.000 0.929 136 E CB 1.077 30.892 29.700 0.191 0.000 0.998 136 E HN 0.738 nan 8.360 nan 0.000 0.442 137 V N 1.616 121.515 119.914 -0.025 0.000 4.466 137 V HA 0.043 4.163 4.120 -0.000 0.000 0.679 137 V C -0.382 175.557 176.094 -0.259 0.000 2.033 137 V CA -0.774 61.373 62.300 -0.255 0.000 3.119 137 V CB -0.664 30.887 31.823 -0.454 0.000 0.977 137 V HN 0.623 nan 8.190 nan 0.000 0.641 138 W N 0.000 121.276 121.300 -0.041 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.342 57.345 -0.006 0.000 1.226 138 W CB 0.000 29.416 29.460 -0.074 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535