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 1g1s_1_B DATA FIRST_RESID 1 DATA SEQUENCE WTYHYSTKAY SWNISRKYcQ NRYTDLVAIQ NKNEIDYLNK VLPYYSSYYW DATA SEQUENCE IGIRKNNKTW TWVGTKKALT NEAENWADNE PNNKRNNEDc VEIYIKSPSA DATA SEQUENCE PGKWNDEHcL KKKHALcYTA ScQDMScSKQ GEcLETIGNY TcScYPGFYG DATA SEQUENCE PEcEYVR 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.315 176.519 -0.340 0.000 1.175 1 W CA 0.000 57.212 57.345 -0.222 0.000 1.226 1 W CB 0.000 29.238 29.460 -0.370 0.000 1.126 2 T N 2.237 116.751 114.554 -0.065 0.000 2.797 2 T HA 0.515 4.865 4.350 -0.000 0.000 0.279 2 T C -0.955 173.467 174.700 -0.464 0.000 0.991 2 T CA -0.444 61.554 62.100 -0.170 0.000 0.979 2 T CB 0.813 69.651 68.868 -0.049 0.000 0.943 2 T HN 0.145 nan 8.240 nan 0.000 0.444 3 Y N 2.216 122.413 120.300 -0.172 0.000 2.419 3 Y HA 0.511 5.061 4.550 -0.000 0.000 0.328 3 Y C 1.101 176.689 175.900 -0.520 0.000 1.162 3 Y CA -0.704 57.284 58.100 -0.187 0.000 1.174 3 Y CB 1.128 39.638 38.460 0.083 0.000 1.228 3 Y HN 0.598 nan 8.280 nan 0.000 0.473 4 H N 0.904 120.079 119.070 0.174 0.000 2.985 4 H HA 0.402 4.958 4.556 -0.000 0.000 0.360 4 H C -1.557 173.971 175.328 0.333 0.000 1.221 4 H CA -1.007 55.062 56.048 0.034 0.000 1.121 4 H CB 2.419 31.737 29.762 -0.740 0.000 1.854 4 H HN 0.710 nan 8.280 nan 0.000 0.551 5 Y N -1.211 119.315 120.300 0.376 0.000 2.597 5 Y HA 0.503 5.053 4.550 -0.000 0.000 0.340 5 Y C -0.601 175.538 175.900 0.398 0.000 1.097 5 Y CA -1.250 57.109 58.100 0.431 0.000 1.037 5 Y CB 0.905 39.665 38.460 0.500 0.000 1.305 5 Y HN 0.562 nan 8.280 nan 0.000 0.463 6 S N -0.570 115.294 115.700 0.274 0.000 2.586 6 S HA 0.307 4.777 4.470 -0.000 0.000 0.274 6 S C 0.800 175.446 174.600 0.076 0.000 1.281 6 S CA 0.061 58.199 58.200 -0.104 0.000 1.035 6 S CB 1.271 64.108 63.200 -0.605 0.000 0.962 6 S HN 1.130 nan 8.310 nan 0.000 0.512 7 T N -0.142 114.406 114.554 -0.011 0.000 2.985 7 T HA 0.156 4.505 4.350 -0.000 0.000 0.266 7 T C 0.286 174.942 174.700 -0.073 0.000 1.076 7 T CA 0.434 62.568 62.100 0.057 0.000 1.135 7 T CB -0.372 68.528 68.868 0.053 0.000 0.890 7 T HN 0.609 nan 8.240 nan 0.000 0.480 8 K N 1.014 121.215 120.400 -0.330 0.000 2.139 8 K HA 0.765 5.085 4.320 -0.000 0.000 0.243 8 K C -0.635 175.188 176.600 -1.296 0.000 0.983 8 K CA -0.668 55.219 56.287 -0.667 0.000 0.890 8 K CB 1.572 33.739 32.500 -0.555 0.000 1.090 8 K HN 0.233 nan 8.250 nan 0.000 0.445 9 A N 1.490 123.554 122.820 -1.260 0.000 2.305 9 A HA 0.669 4.989 4.320 -0.000 0.000 0.322 9 A C -1.304 175.763 177.584 -0.863 0.000 1.187 9 A CA -0.336 51.013 52.037 -1.146 0.000 0.825 9 A CB 0.123 18.604 19.000 -0.864 0.000 1.164 9 A HN 0.576 nan 8.150 nan 0.000 0.498 10 Y N -0.067 120.166 120.300 -0.111 0.000 2.669 10 Y HA 0.548 5.098 4.550 -0.000 0.000 0.335 10 Y C 0.937 176.976 175.900 0.232 0.000 1.116 10 Y CA -0.570 57.545 58.100 0.025 0.000 1.081 10 Y CB 0.999 39.456 38.460 -0.005 0.000 1.297 10 Y HN 0.813 nan 8.280 nan 0.000 0.484 11 S N -0.662 115.263 115.700 0.375 0.000 2.589 11 S HA -0.054 4.416 4.470 -0.000 0.000 0.265 11 S C 0.663 175.368 174.600 0.175 0.000 1.342 11 S CA -0.394 58.009 58.200 0.338 0.000 1.005 11 S CB 0.376 63.698 63.200 0.203 0.000 0.909 11 S HN 0.887 nan 8.310 nan 0.000 0.555 12 W N 2.072 123.088 121.300 -0.472 0.000 2.338 12 W HA -0.150 4.510 4.660 -0.000 0.000 0.304 12 W C 1.941 178.235 176.519 -0.375 0.000 1.212 12 W CA 1.843 58.573 57.345 -1.025 0.000 1.264 12 W CB -0.424 28.231 29.460 -1.342 0.000 1.142 12 W HN 0.725 nan 8.180 nan 0.000 0.512 13 N N 0.293 119.060 118.700 0.111 0.000 2.120 13 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 13 N C 1.577 177.034 175.510 -0.089 0.000 1.024 13 N CA 1.892 54.979 53.050 0.062 0.000 0.852 13 N CB -0.692 37.879 38.487 0.139 0.000 1.003 13 N HN 0.138 nan 8.380 nan 0.000 0.424 14 I N 1.074 121.619 120.570 -0.042 0.000 2.394 14 I HA -0.090 4.080 4.170 -0.000 0.000 0.251 14 I C 2.022 178.080 176.117 -0.099 0.000 1.136 14 I CA 0.815 62.063 61.300 -0.086 0.000 1.425 14 I CB -1.137 36.817 38.000 -0.077 0.000 1.079 14 I HN -0.009 nan 8.210 nan 0.000 0.425 15 S N 0.344 116.025 115.700 -0.031 0.000 2.368 15 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 15 S C 2.122 176.686 174.600 -0.060 0.000 1.029 15 S CA 0.991 59.230 58.200 0.064 0.000 0.988 15 S CB -0.213 63.076 63.200 0.148 0.000 0.838 15 S HN 0.384 nan 8.310 nan 0.000 0.462 16 R N 1.463 121.746 120.500 -0.360 0.000 2.092 16 R HA -0.034 4.306 4.340 -0.000 0.000 0.231 16 R C 2.313 178.518 176.300 -0.160 0.000 1.119 16 R CA 1.380 57.257 56.100 -0.371 0.000 0.970 16 R CB -0.124 29.766 30.300 -0.683 0.000 0.864 16 R HN 0.271 nan 8.270 nan 0.000 0.440 17 K N -0.521 119.801 120.400 -0.130 0.000 2.057 17 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 17 K C 1.976 178.528 176.600 -0.079 0.000 1.049 17 K CA 1.578 57.806 56.287 -0.097 0.000 0.931 17 K CB -0.316 32.126 32.500 -0.096 0.000 0.714 17 K HN 0.221 nan 8.250 nan 0.000 0.440 18 Y N 0.982 121.186 120.300 -0.159 0.000 2.128 18 Y HA -0.342 4.208 4.550 -0.000 0.000 0.284 18 Y C 2.181 178.044 175.900 -0.062 0.000 1.154 18 Y CA 1.890 59.914 58.100 -0.126 0.000 1.149 18 Y CB -0.487 37.929 38.460 -0.073 0.000 0.976 18 Y HN 0.153 nan 8.280 nan 0.000 0.505 19 c N 0.575 119.227 118.600 0.087 0.000 2.446 19 c HA -0.180 4.390 4.570 -0.000 0.000 0.277 19 c C 2.569 176.603 174.090 -0.094 0.000 1.275 19 c CA 1.385 57.757 56.329 0.072 0.000 1.727 19 c CB -1.130 41.473 42.510 0.154 0.000 2.010 19 c HN 0.632 nan 8.230 nan 0.000 0.486 20 Q N 0.498 120.229 119.800 -0.116 0.000 2.230 20 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 20 Q C 2.052 177.939 176.000 -0.188 0.000 0.963 20 Q CA 0.892 56.616 55.803 -0.132 0.000 0.866 20 Q CB -0.288 28.391 28.738 -0.097 0.000 0.931 20 Q HN 0.659 nan 8.270 nan 0.000 0.452 21 N N 0.894 119.446 118.700 -0.246 0.000 2.109 21 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 21 N C 1.998 177.264 175.510 -0.405 0.000 1.034 21 N CA 1.992 54.872 53.050 -0.284 0.000 0.846 21 N CB 0.013 38.331 38.487 -0.281 0.000 1.010 21 N HN 0.213 nan 8.380 nan 0.000 0.425 22 R N -1.020 119.087 120.500 -0.655 0.000 2.140 22 R HA 0.142 4.482 4.340 -0.000 0.000 0.213 22 R C 0.682 176.302 176.300 -1.133 0.000 1.059 22 R CA 1.000 56.498 56.100 -1.004 0.000 1.000 22 R CB -0.666 28.729 30.300 -1.508 0.000 0.910 22 R HN 0.358 nan 8.270 nan 0.000 0.455 23 Y N -2.150 117.959 120.300 -0.317 0.000 3.334 23 Y HA 0.451 5.001 4.550 -0.000 0.000 0.288 23 Y C 2.092 177.840 175.900 -0.252 0.000 1.847 23 Y CA 0.020 57.951 58.100 -0.281 0.000 0.836 23 Y CB 0.333 38.629 38.460 -0.272 0.000 1.351 23 Y HN -0.088 nan 8.280 nan 0.000 0.673 24 T N -1.145 113.326 114.554 -0.138 0.000 3.053 24 T HA 0.185 4.535 4.350 -0.000 0.000 0.236 24 T C -0.452 174.077 174.700 -0.286 0.000 0.996 24 T CA 0.978 62.903 62.100 -0.292 0.000 1.185 24 T CB 0.267 68.825 68.868 -0.516 0.000 0.892 24 T HN 0.413 nan 8.240 nan 0.000 0.432 25 D N -1.359 118.798 120.400 -0.406 0.000 2.769 25 D HA 0.298 4.938 4.640 -0.000 0.000 0.309 25 D C -1.391 174.935 176.300 0.045 0.000 1.315 25 D CA -0.598 53.333 54.000 -0.115 0.000 0.780 25 D CB 0.795 41.609 40.800 0.023 0.000 1.312 25 D HN 0.003 nan 8.370 nan 0.000 0.437 26 L N 1.039 122.341 121.223 0.131 0.000 2.461 26 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 26 L C 0.784 177.871 176.870 0.361 0.000 1.197 26 L CA -0.529 54.436 54.840 0.207 0.000 0.836 26 L CB 0.750 42.862 42.059 0.089 0.000 1.105 26 L HN 0.257 nan 8.230 nan 0.000 0.477 27 V N 0.714 120.845 119.914 0.362 0.000 2.843 27 V HA 0.469 4.588 4.120 -0.000 0.000 0.305 27 V C 0.346 176.539 176.094 0.165 0.000 1.065 27 V CA -0.631 61.833 62.300 0.274 0.000 1.116 27 V CB 0.933 32.923 31.823 0.278 0.000 0.968 27 V HN 0.806 nan 8.190 nan 0.000 0.487 28 A N 6.299 129.117 122.820 -0.003 0.000 2.316 28 A HA 0.652 4.972 4.320 -0.000 0.000 0.324 28 A C -0.135 177.395 177.584 -0.089 0.000 1.375 28 A CA -0.721 51.340 52.037 0.039 0.000 0.882 28 A CB 0.015 18.886 19.000 -0.216 0.000 1.152 28 A HN 0.759 nan 8.150 nan 0.000 0.512 29 I N 2.787 123.456 120.570 0.165 0.000 2.671 29 I HA -0.059 4.111 4.170 -0.000 0.000 0.285 29 I C 1.158 177.314 176.117 0.065 0.000 1.148 29 I CA 0.856 62.259 61.300 0.172 0.000 1.386 29 I CB -0.316 37.931 38.000 0.412 0.000 1.406 29 I HN 0.799 nan 8.210 nan 0.000 0.540 30 Q N 4.630 124.388 119.800 -0.069 0.000 2.302 30 Q HA -0.008 4.332 4.340 -0.000 0.000 0.202 30 Q C -0.115 175.871 176.000 -0.023 0.000 0.936 30 Q CA 0.727 56.455 55.803 -0.126 0.000 0.886 30 Q CB 0.351 28.984 28.738 -0.175 0.000 0.986 30 Q HN 0.908 nan 8.270 nan 0.000 0.487 31 N N -2.376 116.336 118.700 0.020 0.000 3.116 31 N HA 0.142 4.882 4.740 -0.000 0.000 0.244 31 N C -0.685 174.838 175.510 0.022 0.000 1.485 31 N CA -0.737 52.323 53.050 0.018 0.000 0.884 31 N CB 0.626 39.116 38.487 0.005 0.000 1.415 31 N HN -0.312 nan 8.380 nan 0.000 0.524 32 K N -0.452 119.947 120.400 -0.001 0.000 2.211 32 K HA 0.077 4.397 4.320 -0.000 0.000 0.203 32 K C 0.766 177.370 176.600 0.008 0.000 1.050 32 K CA 0.971 57.252 56.287 -0.011 0.000 0.945 32 K CB -0.257 32.225 32.500 -0.030 0.000 0.732 32 K HN 0.422 nan 8.250 nan 0.000 0.451 33 N N 1.251 119.960 118.700 0.015 0.000 2.166 33 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 33 N C 1.519 177.057 175.510 0.046 0.000 1.019 33 N CA 1.216 54.283 53.050 0.027 0.000 0.856 33 N CB -0.020 38.480 38.487 0.021 0.000 0.993 33 N HN 0.357 nan 8.380 nan 0.000 0.426 34 E N 0.903 121.125 120.200 0.037 0.000 2.072 34 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 34 E C 2.119 178.740 176.600 0.035 0.000 0.985 34 E CA 0.535 56.957 56.400 0.036 0.000 0.801 34 E CB -0.005 29.715 29.700 0.033 0.000 0.750 34 E HN 0.329 nan 8.360 nan 0.000 0.452 35 I N 1.149 121.741 120.570 0.037 0.000 2.226 35 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 35 I C 2.285 178.407 176.117 0.009 0.000 1.100 35 I CA 1.232 62.550 61.300 0.029 0.000 1.374 35 I CB -0.257 37.766 38.000 0.038 0.000 1.057 35 I HN 0.091 nan 8.210 nan 0.000 0.413 36 D N 0.323 120.736 120.400 0.022 0.000 2.123 36 D HA -0.285 4.355 4.640 -0.000 0.000 0.196 36 D C 2.115 178.426 176.300 0.020 0.000 0.992 36 D CA 1.470 55.479 54.000 0.016 0.000 0.833 36 D CB -0.190 40.626 40.800 0.026 0.000 0.954 36 D HN 0.372 nan 8.370 nan 0.000 0.455 37 Y N 0.758 121.009 120.300 -0.081 0.000 2.097 37 Y HA -0.150 4.399 4.550 -0.000 0.000 0.282 37 Y C 2.048 177.853 175.900 -0.159 0.000 1.152 37 Y CA 1.654 59.693 58.100 -0.101 0.000 1.136 37 Y CB -0.436 37.964 38.460 -0.099 0.000 0.975 37 Y HN 0.015 nan 8.280 nan 0.000 0.498 38 L N 0.208 121.330 121.223 -0.168 0.000 2.083 38 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 38 L C 2.272 178.964 176.870 -0.297 0.000 1.083 38 L CA 1.769 56.407 54.840 -0.337 0.000 0.752 38 L CB -0.766 41.122 42.059 -0.286 0.000 0.899 38 L HN 0.285 nan 8.230 nan 0.000 0.433 39 N N 0.201 118.796 118.700 -0.175 0.000 2.223 39 N HA -0.175 4.565 4.740 -0.000 0.000 0.185 39 N C 1.734 177.159 175.510 -0.141 0.000 1.016 39 N CA 1.292 54.271 53.050 -0.118 0.000 0.863 39 N CB 0.127 38.584 38.487 -0.050 0.000 0.983 39 N HN 0.228 nan 8.380 nan 0.000 0.429 40 K N -0.886 119.401 120.400 -0.189 0.000 2.098 40 K HA 0.064 4.384 4.320 -0.000 0.000 0.203 40 K C 1.667 178.121 176.600 -0.243 0.000 1.051 40 K CA 0.589 56.766 56.287 -0.184 0.000 0.957 40 K CB -0.017 32.386 32.500 -0.163 0.000 0.738 40 K HN 0.016 nan 8.250 nan 0.000 0.447 41 V N 1.459 121.138 119.914 -0.391 0.000 2.878 41 V HA 0.082 4.202 4.120 -0.000 0.000 0.250 41 V C 0.501 176.419 176.094 -0.293 0.000 1.075 41 V CA 0.437 62.511 62.300 -0.375 0.000 1.096 41 V CB 0.087 31.544 31.823 -0.610 0.000 0.724 41 V HN 0.097 nan 8.190 nan 0.000 0.467 42 L N 1.788 122.806 121.223 -0.342 0.000 2.395 42 L HA 0.365 4.705 4.340 -0.000 0.000 0.269 42 L C -2.173 174.526 176.870 -0.285 0.000 1.133 42 L CA -1.744 52.858 54.840 -0.396 0.000 0.812 42 L CB 0.587 42.294 42.059 -0.586 0.000 1.125 42 L HN 0.090 nan 8.230 nan 0.000 0.452 43 P HA 0.002 nan 4.420 nan 0.000 0.271 43 P C -1.174 175.918 177.300 -0.346 0.000 1.218 43 P CA -0.189 62.707 63.100 -0.339 0.000 0.780 43 P CB 0.305 31.717 31.700 -0.479 0.000 0.901 44 Y N 3.222 123.295 120.300 -0.379 0.000 2.359 44 Y HA 0.304 4.854 4.550 -0.000 0.000 0.330 44 Y C -1.037 174.542 175.900 -0.535 0.000 1.143 44 Y CA 0.334 58.261 58.100 -0.288 0.000 1.318 44 Y CB 0.162 38.514 38.460 -0.180 0.000 1.234 44 Y HN 0.308 nan 8.280 nan 0.000 0.522 45 Y N 3.287 122.889 120.300 -1.164 0.000 2.386 45 Y HA 0.180 4.730 4.550 -0.000 0.000 0.334 45 Y C 1.063 176.099 175.900 -1.439 0.000 1.002 45 Y CA -0.721 56.721 58.100 -1.097 0.000 1.068 45 Y CB 2.032 39.947 38.460 -0.907 0.000 1.203 45 Y HN 0.674 nan 8.280 nan 0.000 0.443 46 S N -0.553 114.592 115.700 -0.925 0.000 2.440 46 S HA -0.186 4.284 4.470 -0.000 0.000 0.238 46 S C 1.634 175.843 174.600 -0.652 0.000 1.010 46 S CA 1.458 59.235 58.200 -0.704 0.000 0.972 46 S CB -0.381 62.682 63.200 -0.229 0.000 0.774 46 S HN 0.650 nan 8.310 nan 0.000 0.501 47 S N -0.526 114.897 115.700 -0.461 0.000 2.528 47 S HA 0.221 4.691 4.470 -0.000 0.000 0.219 47 S C 0.380 174.846 174.600 -0.223 0.000 0.985 47 S CA -0.363 57.666 58.200 -0.286 0.000 0.914 47 S CB -0.859 62.189 63.200 -0.253 0.000 0.776 47 S HN 0.548 nan 8.310 nan 0.000 0.526 48 Y N -0.554 119.659 120.300 -0.144 0.000 2.922 48 Y HA -0.243 4.306 4.550 -0.000 0.000 0.464 48 Y C -0.251 175.521 175.900 -0.213 0.000 1.226 48 Y CA 0.145 58.214 58.100 -0.050 0.000 2.409 48 Y CB -1.234 37.289 38.460 0.105 0.000 1.270 48 Y HN 0.328 nan 8.280 nan 0.000 0.632 49 Y N -1.959 118.414 120.300 0.121 0.000 2.477 49 Y HA 0.441 4.991 4.550 -0.000 0.000 0.347 49 Y C -0.621 175.299 175.900 0.033 0.000 0.981 49 Y CA -1.519 56.613 58.100 0.054 0.000 1.033 49 Y CB 1.166 39.709 38.460 0.138 0.000 1.245 49 Y HN 0.415 nan 8.280 nan 0.000 0.455 50 W N 5.047 126.529 121.300 0.303 0.000 2.261 50 W HA 0.618 5.277 4.660 -0.000 0.000 0.323 50 W C 0.025 176.663 176.519 0.199 0.000 1.243 50 W CA -0.469 57.027 57.345 0.252 0.000 1.210 50 W CB 0.795 30.370 29.460 0.192 0.000 1.149 50 W HN 0.359 nan 8.180 nan 0.000 0.562 51 I N -0.438 120.417 120.570 0.475 0.000 3.067 51 I HA 0.753 4.923 4.170 -0.000 0.000 0.312 51 I C 0.843 177.168 176.117 0.346 0.000 1.073 51 I CA -1.440 60.017 61.300 0.262 0.000 1.016 51 I CB 1.647 39.652 38.000 0.009 0.000 1.227 51 I HN 0.520 nan 8.210 nan 0.000 0.456 52 G N 3.448 112.414 108.800 0.276 0.000 3.325 52 G HA2 0.393 4.353 3.960 -0.000 0.000 0.242 52 G HA3 0.393 4.353 3.960 -0.000 0.000 0.242 52 G C -0.136 174.946 174.900 0.303 0.000 1.120 52 G CA 0.050 45.368 45.100 0.364 0.000 1.778 52 G HN 0.431 nan 8.290 nan 0.000 0.610 53 I N -0.252 120.417 120.570 0.165 0.000 2.499 53 I HA 0.534 4.703 4.170 -0.000 0.000 0.288 53 I C -0.162 175.950 176.117 -0.008 0.000 1.048 53 I CA -0.925 60.318 61.300 -0.095 0.000 1.062 53 I CB 2.415 40.095 38.000 -0.533 0.000 1.238 53 I HN 0.057 nan 8.210 nan 0.000 0.426 54 R N 4.739 125.224 120.500 -0.026 0.000 2.707 54 R HA 0.391 4.731 4.340 -0.000 0.000 0.272 54 R C -1.318 174.883 176.300 -0.165 0.000 1.011 54 R CA -0.918 55.066 56.100 -0.194 0.000 0.893 54 R CB 2.595 32.503 30.300 -0.655 0.000 1.233 54 R HN 0.544 nan 8.270 nan 0.000 0.464 55 K N 2.323 122.446 120.400 -0.462 0.000 2.349 55 K HA 0.057 4.377 4.320 -0.000 0.000 0.288 55 K C -0.714 175.630 176.600 -0.426 0.000 1.058 55 K CA -0.079 55.779 56.287 -0.715 0.000 0.953 55 K CB 0.418 32.202 32.500 -1.193 0.000 0.997 55 K HN 0.453 nan 8.250 nan 0.000 0.477 56 N N 3.514 122.032 118.700 -0.302 0.000 2.446 56 N HA 0.236 4.976 4.740 -0.000 0.000 0.265 56 N C 0.165 175.561 175.510 -0.189 0.000 0.975 56 N CA 0.913 53.843 53.050 -0.200 0.000 0.928 56 N CB 0.741 39.159 38.487 -0.115 0.000 1.160 56 N HN 0.911 nan 8.380 nan 0.000 0.495 57 N N 1.492 120.086 118.700 -0.177 0.000 1.959 57 N HA -0.301 4.439 4.740 -0.000 0.000 0.183 57 N C 0.785 176.171 175.510 -0.207 0.000 0.716 57 N CA 1.855 54.814 53.050 -0.151 0.000 1.328 57 N CB -1.838 36.583 38.487 -0.111 0.000 1.468 57 N HN 1.093 nan 8.380 nan 0.000 0.416 58 K N 0.055 120.335 120.400 -0.201 0.000 2.592 58 K HA 0.623 4.943 4.320 -0.000 0.000 0.203 58 K C 0.274 176.701 176.600 -0.289 0.000 1.070 58 K CA 1.032 57.169 56.287 -0.250 0.000 1.062 58 K CB 0.029 32.431 32.500 -0.164 0.000 0.814 58 K HN 1.289 nan 8.250 nan 0.000 0.502 59 T N 0.686 115.073 114.554 -0.279 0.000 2.786 59 T HA 0.398 4.748 4.350 -0.000 0.000 0.283 59 T C -0.691 173.872 174.700 -0.228 0.000 0.992 59 T CA -0.618 61.360 62.100 -0.204 0.000 0.954 59 T CB 0.396 69.218 68.868 -0.077 0.000 0.934 59 T HN 0.461 nan 8.240 nan 0.000 0.440 60 W N 2.783 124.070 121.300 -0.023 0.000 2.264 60 W HA 0.328 4.988 4.660 -0.000 0.000 0.331 60 W C 0.598 177.051 176.519 -0.110 0.000 1.364 60 W CA 0.024 57.342 57.345 -0.047 0.000 1.253 60 W CB 0.388 29.887 29.460 0.065 0.000 1.215 60 W HN 0.447 nan 8.180 nan 0.000 0.561 61 T N 2.701 117.301 114.554 0.076 0.000 2.933 61 T HA 0.189 4.539 4.350 -0.000 0.000 0.305 61 T C -1.299 173.356 174.700 -0.075 0.000 1.092 61 T CA -0.957 61.137 62.100 -0.010 0.000 1.008 61 T CB 0.718 69.602 68.868 0.026 0.000 1.102 61 T HN 0.207 nan 8.240 nan 0.000 0.469 62 W N 2.836 124.194 121.300 0.098 0.000 2.446 62 W HA 0.324 4.984 4.660 -0.000 0.000 0.316 62 W C 1.740 178.312 176.519 0.088 0.000 1.376 62 W CA -0.690 56.699 57.345 0.073 0.000 1.300 62 W CB 0.364 29.853 29.460 0.049 0.000 1.351 62 W HN 0.605 nan 8.180 nan 0.000 0.530 63 V N 1.774 121.883 119.914 0.326 0.000 2.970 63 V HA -0.025 4.095 4.120 -0.000 0.000 0.260 63 V C 1.686 177.924 176.094 0.240 0.000 1.100 63 V CA 1.935 64.396 62.300 0.268 0.000 1.122 63 V CB -0.894 31.137 31.823 0.346 0.000 0.721 63 V HN 0.754 nan 8.190 nan 0.000 0.483 64 G N 1.607 110.561 108.800 0.257 0.000 2.404 64 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.214 64 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.214 64 G C 1.653 176.636 174.900 0.137 0.000 1.189 64 G CA 1.543 46.749 45.100 0.178 0.000 0.789 64 G HN 0.665 nan 8.290 nan 0.000 0.533 65 T N -2.443 112.197 114.554 0.143 0.000 3.065 65 T HA 0.233 4.583 4.350 -0.000 0.000 0.252 65 T C 1.189 175.968 174.700 0.132 0.000 1.099 65 T CA 0.833 62.996 62.100 0.104 0.000 1.063 65 T CB 0.045 68.944 68.868 0.051 0.000 0.948 65 T HN 0.386 nan 8.240 nan 0.000 0.506 66 K N 0.435 120.943 120.400 0.180 0.000 3.391 66 K HA -0.129 4.191 4.320 -0.000 0.000 0.307 66 K C -0.552 176.145 176.600 0.162 0.000 1.304 66 K CA 0.695 57.074 56.287 0.153 0.000 0.904 66 K CB -1.170 31.391 32.500 0.102 0.000 1.293 66 K HN 0.483 nan 8.250 nan 0.000 0.470 67 K N 0.785 121.325 120.400 0.234 0.000 2.130 67 K HA 0.529 4.849 4.320 -0.000 0.000 0.268 67 K C 0.283 177.065 176.600 0.303 0.000 0.983 67 K CA -0.058 56.372 56.287 0.239 0.000 0.893 67 K CB 1.484 34.117 32.500 0.223 0.000 1.066 67 K HN 0.198 nan 8.250 nan 0.000 0.450 68 A N 2.511 125.454 122.820 0.205 0.000 2.531 68 A HA 0.035 4.355 4.320 -0.000 0.000 0.236 68 A C -0.104 177.613 177.584 0.221 0.000 1.062 68 A CA -0.369 51.769 52.037 0.168 0.000 0.760 68 A CB 0.005 19.083 19.000 0.130 0.000 0.995 68 A HN 0.640 nan 8.150 nan 0.000 0.501 69 L N 3.002 124.295 121.223 0.117 0.000 2.410 69 L HA 0.361 4.701 4.340 -0.000 0.000 0.273 69 L C 1.035 178.039 176.870 0.223 0.000 1.144 69 L CA 0.905 55.809 54.840 0.107 0.000 0.863 69 L CB 0.312 42.345 42.059 -0.043 0.000 1.140 69 L HN 0.869 nan 8.230 nan 0.000 0.463 70 T N 0.543 115.264 114.554 0.278 0.000 2.902 70 T HA 0.310 4.659 4.350 -0.000 0.000 0.280 70 T C 0.984 175.791 174.700 0.178 0.000 0.992 70 T CA -0.336 61.888 62.100 0.207 0.000 1.015 70 T CB 0.512 69.492 68.868 0.186 0.000 1.044 70 T HN 0.682 nan 8.240 nan 0.000 0.520 71 N N 0.256 119.038 118.700 0.136 0.000 2.453 71 N HA -0.009 4.731 4.740 -0.000 0.000 0.183 71 N C 2.152 177.706 175.510 0.074 0.000 1.041 71 N CA 0.778 53.893 53.050 0.108 0.000 0.900 71 N CB -0.135 38.405 38.487 0.088 0.000 0.961 71 N HN 0.891 nan 8.380 nan 0.000 0.443 72 E N 1.169 121.421 120.200 0.086 0.000 2.158 72 E HA 0.115 4.465 4.350 -0.000 0.000 0.191 72 E C 1.958 178.593 176.600 0.058 0.000 0.982 72 E CA 1.048 57.484 56.400 0.061 0.000 0.823 72 E CB -0.524 29.217 29.700 0.067 0.000 0.766 72 E HN 0.467 nan 8.360 nan 0.000 0.468 73 A N 0.507 123.405 122.820 0.130 0.000 1.943 73 A HA 0.101 4.421 4.320 -0.000 0.000 0.213 73 A C 1.473 179.047 177.584 -0.016 0.000 1.181 73 A CA 0.700 52.850 52.037 0.188 0.000 0.653 73 A CB -0.023 19.287 19.000 0.516 0.000 0.833 73 A HN 0.394 nan 8.150 nan 0.000 0.451 74 E N 0.844 121.009 120.200 -0.060 0.000 3.142 74 E HA -0.210 4.139 4.350 -0.000 0.000 0.276 74 E C -0.746 175.396 176.600 -0.764 0.000 0.887 74 E CA 0.903 57.085 56.400 -0.364 0.000 0.975 74 E CB -0.030 29.638 29.700 -0.053 0.000 0.937 74 E HN 0.381 nan 8.360 nan 0.000 0.516 75 N N 4.663 122.454 118.700 -1.516 0.000 2.547 75 N HA 0.117 4.857 4.740 -0.000 0.000 0.285 75 N C -1.448 173.474 175.510 -0.980 0.000 1.600 75 N CA -0.422 51.837 53.050 -1.319 0.000 0.872 75 N CB 0.045 37.498 38.487 -1.723 0.000 1.412 75 N HN 0.331 nan 8.380 nan 0.000 0.489 76 W N 1.626 122.664 121.300 -0.437 0.000 2.193 76 W HA 0.411 5.071 4.660 -0.000 0.000 0.338 76 W C 1.135 177.573 176.519 -0.135 0.000 1.310 76 W CA -0.646 56.586 57.345 -0.189 0.000 1.243 76 W CB 0.513 29.897 29.460 -0.127 0.000 1.165 76 W HN 0.101 nan 8.180 nan 0.000 0.566 77 A N 2.806 125.773 122.820 0.245 0.000 2.346 77 A HA 0.126 4.446 4.320 -0.000 0.000 0.252 77 A C 0.012 177.686 177.584 0.149 0.000 1.089 77 A CA -0.682 51.467 52.037 0.186 0.000 0.797 77 A CB 0.125 19.314 19.000 0.316 0.000 1.047 77 A HN 0.597 nan 8.150 nan 0.000 0.494 78 D N 0.513 120.970 120.400 0.096 0.000 2.488 78 D HA 0.064 4.704 4.640 -0.000 0.000 0.238 78 D C 0.549 176.884 176.300 0.057 0.000 1.138 78 D CA 1.353 55.389 54.000 0.060 0.000 0.873 78 D CB -0.011 40.812 40.800 0.038 0.000 1.183 78 D HN 0.644 nan 8.370 nan 0.000 0.458 79 N N -0.332 118.384 118.700 0.027 0.000 2.965 79 N HA -0.162 4.578 4.740 -0.000 0.000 0.232 79 N C -0.578 174.922 175.510 -0.017 0.000 0.913 79 N CA 0.716 53.771 53.050 0.008 0.000 0.981 79 N CB -0.268 38.233 38.487 0.023 0.000 1.077 79 N HN 0.414 nan 8.380 nan 0.000 0.589 80 E N 0.297 120.481 120.200 -0.026 0.000 2.263 80 E HA 0.417 4.767 4.350 -0.000 0.000 0.264 80 E C -2.431 173.920 176.600 -0.416 0.000 0.923 80 E CA -1.701 54.624 56.400 -0.124 0.000 0.802 80 E CB 1.307 31.030 29.700 0.039 0.000 1.228 80 E HN -0.010 nan 8.360 nan 0.000 0.417 81 P HA 0.130 nan 4.420 nan 0.000 0.275 81 P C -0.026 177.126 177.300 -0.247 0.000 1.228 81 P CA -0.159 62.567 63.100 -0.622 0.000 0.786 81 P CB 0.692 31.846 31.700 -0.910 0.000 0.927 82 N N 0.816 119.455 118.700 -0.101 0.000 2.159 82 N HA -0.049 4.691 4.740 -0.000 0.000 0.217 82 N C 0.425 175.937 175.510 0.004 0.000 1.223 82 N CA -0.438 52.590 53.050 -0.037 0.000 0.896 82 N CB -1.080 37.403 38.487 -0.007 0.000 1.064 82 N HN 0.477 nan 8.380 nan 0.000 0.518 83 N N 0.578 119.295 118.700 0.029 0.000 2.701 83 N HA -0.287 4.453 4.740 -0.000 0.000 0.257 83 N C 0.768 176.308 175.510 0.050 0.000 0.969 83 N CA 0.490 53.572 53.050 0.052 0.000 0.786 83 N CB -0.218 38.283 38.487 0.024 0.000 0.917 83 N HN 0.438 nan 8.380 nan 0.000 0.541 84 K N 0.524 120.961 120.400 0.061 0.000 2.057 84 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 84 K C 1.967 178.608 176.600 0.068 0.000 1.049 84 K CA 1.174 57.496 56.287 0.058 0.000 0.931 84 K CB -0.004 32.534 32.500 0.063 0.000 0.714 84 K HN 0.290 nan 8.250 nan 0.000 0.440 85 R N 0.393 120.950 120.500 0.095 0.000 2.299 85 R HA -0.041 4.299 4.340 -0.000 0.000 0.197 85 R C -0.566 175.801 176.300 0.112 0.000 0.971 85 R CA 0.453 56.616 56.100 0.105 0.000 1.030 85 R CB -0.138 30.247 30.300 0.142 0.000 0.932 85 R HN 0.286 nan 8.270 nan 0.000 0.477 86 N N 0.357 119.112 118.700 0.092 0.000 4.497 86 N HA -0.210 4.530 4.740 -0.000 0.000 0.341 86 N C -1.247 174.311 175.510 0.080 0.000 1.998 86 N CA 1.177 54.265 53.050 0.063 0.000 2.907 86 N CB -0.613 37.904 38.487 0.050 0.000 0.374 86 N HN 0.415 nan 8.380 nan 0.000 0.762 87 N N -0.739 117.957 118.700 -0.008 0.000 2.741 87 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 87 N C -1.164 174.243 175.510 -0.170 0.000 1.115 87 N CA 1.230 54.211 53.050 -0.116 0.000 0.724 87 N CB -1.155 37.264 38.487 -0.114 0.000 1.090 87 N HN 0.709 nan 8.380 nan 0.000 0.558 88 E N 0.786 120.974 120.200 -0.020 0.000 1.892 88 E HA 0.061 4.411 4.350 -0.000 0.000 0.271 88 E C -0.071 176.587 176.600 0.097 0.000 1.146 88 E CA -0.182 56.266 56.400 0.079 0.000 1.096 88 E CB 0.186 29.986 29.700 0.167 0.000 1.155 88 E HN 0.161 nan 8.360 nan 0.000 0.458 89 D N 0.550 120.900 120.400 -0.082 0.000 2.349 89 D HA 0.045 4.685 4.640 -0.000 0.000 0.214 89 D C -0.002 176.245 176.300 -0.089 0.000 1.063 89 D CA 0.131 54.005 54.000 -0.211 0.000 0.847 89 D CB 0.239 40.811 40.800 -0.380 0.000 0.933 89 D HN 0.231 nan 8.370 nan 0.000 0.513 90 c N 0.253 118.881 118.600 0.046 0.000 2.614 90 c HA 0.620 5.190 4.570 -0.000 0.000 0.320 90 c C 0.134 174.416 174.090 0.320 0.000 1.200 90 c CA -0.814 55.459 56.329 -0.093 0.000 1.700 90 c CB 2.361 44.454 42.510 -0.695 0.000 2.275 90 c HN -0.083 nan 8.230 nan 0.000 0.492 91 V N 2.485 122.553 119.914 0.256 0.000 2.435 91 V HA 0.464 4.584 4.120 -0.000 0.000 0.290 91 V C -0.031 176.260 176.094 0.328 0.000 1.030 91 V CA -0.314 62.080 62.300 0.157 0.000 0.881 91 V CB 1.465 33.097 31.823 -0.317 0.000 0.983 91 V HN 0.995 nan 8.190 nan 0.000 0.445 92 E N 4.845 125.129 120.200 0.140 0.000 2.221 92 E HA 0.735 5.085 4.350 -0.000 0.000 0.268 92 E C -1.009 175.496 176.600 -0.158 0.000 0.933 92 E CA -0.836 55.570 56.400 0.010 0.000 0.809 92 E CB 2.936 32.529 29.700 -0.178 0.000 1.190 92 E HN 0.600 nan 8.360 nan 0.000 0.406 93 I N 2.403 122.941 120.570 -0.055 0.000 2.406 93 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 93 I C -1.061 175.073 176.117 0.027 0.000 0.999 93 I CA -1.222 60.067 61.300 -0.018 0.000 1.124 93 I CB 0.833 38.874 38.000 0.070 0.000 1.289 93 I HN 0.621 nan 8.210 nan 0.000 0.441 94 Y N 7.793 128.024 120.300 -0.115 0.000 2.937 94 Y HA 0.157 4.706 4.550 -0.000 0.000 0.364 94 Y C 0.457 176.364 175.900 0.011 0.000 1.164 94 Y CA -0.643 57.224 58.100 -0.388 0.000 2.025 94 Y CB -1.017 37.208 38.460 -0.392 0.000 2.155 94 Y HN 0.263 nan 8.280 nan 0.000 0.409 95 I N 2.121 122.924 120.570 0.389 0.000 2.662 95 I HA -0.162 4.008 4.170 -0.000 0.000 0.285 95 I C 1.079 177.443 176.117 0.411 0.000 1.161 95 I CA 0.174 61.648 61.300 0.291 0.000 1.415 95 I CB -0.156 37.952 38.000 0.180 0.000 1.385 95 I HN 0.541 nan 8.210 nan 0.000 0.552 96 K N 2.102 122.645 120.400 0.237 0.000 3.130 96 K HA -0.184 4.136 4.320 -0.000 0.000 0.282 96 K C 0.456 177.203 176.600 0.245 0.000 1.145 96 K CA 0.739 57.150 56.287 0.208 0.000 0.831 96 K CB -1.008 31.622 32.500 0.217 0.000 1.226 96 K HN 0.733 nan 8.250 nan 0.000 0.478 97 S N 0.985 116.852 115.700 0.279 0.000 2.562 97 S HA 0.167 4.637 4.470 -0.000 0.000 0.281 97 S C -0.627 173.980 174.600 0.011 0.000 1.333 97 S CA -1.112 57.199 58.200 0.185 0.000 1.052 97 S CB 0.937 64.070 63.200 -0.112 0.000 0.884 97 S HN 0.104 nan 8.310 nan 0.000 0.506 98 P HA 0.011 nan 4.420 nan 0.000 0.229 98 P C 0.941 178.202 177.300 -0.065 0.000 1.160 98 P CA 0.713 63.770 63.100 -0.072 0.000 0.777 98 P CB 0.013 31.656 31.700 -0.094 0.000 0.814 99 S N -1.022 114.628 115.700 -0.084 0.000 2.514 99 S HA 0.431 4.901 4.470 -0.000 0.000 0.223 99 S C 1.355 175.908 174.600 -0.079 0.000 1.046 99 S CA 0.297 58.448 58.200 -0.082 0.000 0.914 99 S CB -0.039 63.106 63.200 -0.091 0.000 0.807 99 S HN 0.106 nan 8.310 nan 0.000 0.497 100 A N 2.610 125.361 122.820 -0.114 0.000 3.415 100 A HA 0.532 4.852 4.320 -0.000 0.000 0.244 100 A C -3.014 174.583 177.584 0.021 0.000 0.988 100 A CA -1.268 50.745 52.037 -0.040 0.000 0.991 100 A CB 0.310 19.309 19.000 -0.001 0.000 1.240 100 A HN 0.338 nan 8.150 nan 0.000 0.541 101 P HA 0.158 nan 4.420 nan 0.000 0.262 101 P C 1.128 178.464 177.300 0.060 0.000 1.182 101 P CA 2.132 65.262 63.100 0.050 0.000 0.761 101 P CB 0.856 32.568 31.700 0.020 0.000 0.795 102 G N 2.083 110.941 108.800 0.096 0.000 2.212 102 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.266 102 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.266 102 G C 0.367 175.309 174.900 0.070 0.000 0.978 102 G CA 0.111 45.256 45.100 0.075 0.000 0.632 102 G HN 0.545 nan 8.290 nan 0.000 0.537 103 K N -0.405 120.050 120.400 0.091 0.000 2.180 103 K HA 0.383 4.703 4.320 -0.000 0.000 0.251 103 K C 0.251 176.903 176.600 0.087 0.000 1.014 103 K CA -0.287 56.007 56.287 0.012 0.000 0.913 103 K CB 0.437 33.014 32.500 0.130 0.000 1.008 103 K HN 0.246 nan 8.250 nan 0.000 0.490 104 W N 0.413 121.570 121.300 -0.238 0.000 2.509 104 W HA 0.351 5.011 4.660 -0.000 0.000 0.351 104 W C 0.351 176.734 176.519 -0.227 0.000 1.107 104 W CA -0.779 56.332 57.345 -0.391 0.000 1.264 104 W CB 0.105 29.145 29.460 -0.700 0.000 1.312 104 W HN 0.549 nan 8.180 nan 0.000 0.608 105 N N 1.126 119.812 118.700 -0.023 0.000 2.308 105 N HA 0.171 4.911 4.740 -0.000 0.000 0.283 105 N C -1.673 173.957 175.510 0.201 0.000 1.105 105 N CA -0.486 52.608 53.050 0.074 0.000 0.840 105 N CB 1.415 39.723 38.487 -0.299 0.000 1.633 105 N HN 0.307 nan 8.380 nan 0.000 0.476 106 D N 1.481 122.023 120.400 0.236 0.000 2.256 106 D HA 0.361 5.001 4.640 -0.000 0.000 0.250 106 D C -0.626 175.826 176.300 0.254 0.000 1.093 106 D CA 0.145 54.299 54.000 0.257 0.000 0.882 106 D CB 1.198 42.140 40.800 0.237 0.000 1.185 106 D HN 0.407 nan 8.370 nan 0.000 0.437 107 E N 0.325 120.730 120.200 0.341 0.000 2.408 107 E HA 0.136 4.486 4.350 -0.000 0.000 0.275 107 E C -1.050 175.783 176.600 0.387 0.000 0.935 107 E CA -0.889 55.725 56.400 0.357 0.000 0.775 107 E CB 1.859 31.785 29.700 0.376 0.000 1.277 107 E HN 0.633 nan 8.360 nan 0.000 0.455 108 H N 0.201 119.432 119.070 0.269 0.000 2.964 108 H HA -0.005 4.551 4.556 -0.000 0.000 0.328 108 H C 0.847 176.337 175.328 0.270 0.000 1.030 108 H CA 0.291 56.459 56.048 0.199 0.000 1.445 108 H CB 0.524 30.377 29.762 0.151 0.000 1.449 108 H HN 0.455 nan 8.280 nan 0.000 0.581 109 c N 5.058 123.650 118.600 -0.013 0.000 2.430 109 c HA -0.063 4.507 4.570 -0.000 0.000 0.288 109 c C 2.100 176.343 174.090 0.254 0.000 1.448 109 c CA 0.301 56.612 56.329 -0.030 0.000 1.784 109 c CB -1.114 41.237 42.510 -0.265 0.000 1.776 109 c HN 0.747 nan 8.230 nan 0.000 0.547 110 L N 0.028 121.588 121.223 0.562 0.000 2.628 110 L HA 0.116 4.456 4.340 -0.000 0.000 0.229 110 L C 0.909 177.979 176.870 0.333 0.000 1.137 110 L CA 0.325 55.394 54.840 0.381 0.000 0.909 110 L CB -0.411 41.813 42.059 0.274 0.000 1.137 110 L HN 0.279 nan 8.230 nan 0.000 0.470 111 K N 1.532 122.211 120.400 0.465 0.000 2.202 111 K HA 0.279 4.599 4.320 -0.000 0.000 0.264 111 K C -0.207 176.643 176.600 0.418 0.000 1.010 111 K CA -0.284 56.210 56.287 0.346 0.000 0.940 111 K CB 1.173 33.863 32.500 0.316 0.000 0.983 111 K HN 0.005 nan 8.250 nan 0.000 0.475 112 K N 2.453 122.967 120.400 0.190 0.000 2.183 112 K HA 0.288 4.608 4.320 -0.000 0.000 0.274 112 K C -0.306 176.228 176.600 -0.110 0.000 1.009 112 K CA -0.349 56.010 56.287 0.120 0.000 0.888 112 K CB 1.228 33.715 32.500 -0.022 0.000 1.078 112 K HN 0.364 nan 8.250 nan 0.000 0.459 113 K N 0.967 121.253 120.400 -0.189 0.000 2.499 113 K HA 0.345 4.665 4.320 -0.000 0.000 0.277 113 K C -0.889 175.421 176.600 -0.484 0.000 1.025 113 K CA -1.053 54.911 56.287 -0.538 0.000 0.900 113 K CB 1.499 33.331 32.500 -1.113 0.000 1.494 113 K HN 0.505 nan 8.250 nan 0.000 0.442 114 H N 0.235 119.017 119.070 -0.480 0.000 2.582 114 H HA 0.234 4.790 4.556 -0.000 0.000 0.345 114 H C -0.264 175.094 175.328 0.050 0.000 1.104 114 H CA -0.251 55.582 56.048 -0.359 0.000 1.390 114 H CB 1.431 30.765 29.762 -0.712 0.000 1.461 114 H HN 0.634 nan 8.280 nan 0.000 0.551 115 A N 3.194 126.164 122.820 0.250 0.000 2.401 115 A HA 0.285 4.605 4.320 -0.000 0.000 0.259 115 A C -0.369 177.530 177.584 0.524 0.000 1.103 115 A CA -0.420 51.846 52.037 0.381 0.000 0.789 115 A CB 0.198 19.389 19.000 0.319 0.000 1.035 115 A HN 0.424 nan 8.150 nan 0.000 0.491 116 L N 3.928 125.447 121.223 0.493 0.000 2.345 116 L HA 0.586 4.926 4.340 -0.000 0.000 0.274 116 L C -0.537 176.575 176.870 0.404 0.000 0.999 116 L CA -0.245 54.872 54.840 0.462 0.000 0.849 116 L CB 0.508 42.771 42.059 0.341 0.000 1.220 116 L HN 0.781 nan 8.230 nan 0.000 0.422 117 c N 3.289 122.143 118.600 0.423 0.000 2.710 117 c HA 0.880 5.450 4.570 -0.000 0.000 0.367 117 c C -0.504 173.813 174.090 0.378 0.000 1.315 117 c CA -0.892 55.657 56.329 0.366 0.000 1.764 117 c CB 1.473 44.186 42.510 0.339 0.000 2.182 117 c HN 0.801 nan 8.230 nan 0.000 0.491 118 Y N -0.945 119.456 120.300 0.169 0.000 2.625 118 Y HA 0.804 5.353 4.550 -0.000 0.000 0.338 118 Y C -0.523 175.484 175.900 0.178 0.000 1.123 118 Y CA -0.750 57.384 58.100 0.058 0.000 1.046 118 Y CB 0.953 39.312 38.460 -0.169 0.000 1.299 118 Y HN 0.802 nan 8.280 nan 0.000 0.464 119 T N -0.390 114.318 114.554 0.256 0.000 2.896 119 T HA 0.853 5.203 4.350 -0.000 0.000 0.297 119 T C -0.470 174.511 174.700 0.469 0.000 1.108 119 T CA -0.550 61.698 62.100 0.248 0.000 1.004 119 T CB 1.382 70.420 68.868 0.285 0.000 1.159 119 T HN 1.306 nan 8.240 nan 0.000 0.499 120 A N 1.157 124.220 122.820 0.404 0.000 2.425 120 A HA 0.557 4.877 4.320 -0.000 0.000 0.249 120 A C 1.277 178.871 177.584 0.017 0.000 1.084 120 A CA -0.438 51.720 52.037 0.201 0.000 0.781 120 A CB -0.088 18.946 19.000 0.056 0.000 1.019 120 A HN 0.867 nan 8.150 nan 0.000 0.490 121 S N 0.249 115.865 115.700 -0.139 0.000 2.425 121 S HA -0.037 4.433 4.470 -0.000 0.000 0.225 121 S C 0.727 175.184 174.600 -0.239 0.000 1.024 121 S CA 0.256 58.418 58.200 -0.063 0.000 0.951 121 S CB -0.269 62.961 63.200 0.051 0.000 0.796 121 S HN 0.793 nan 8.310 nan 0.000 0.498 122 c N 3.818 122.168 118.600 -0.418 0.000 2.642 122 c HA 0.274 4.844 4.570 -0.000 0.000 0.420 122 c C 0.715 174.591 174.090 -0.356 0.000 1.349 122 c CA -0.522 55.463 56.329 -0.573 0.000 1.821 122 c CB -0.461 41.768 42.510 -0.469 0.000 2.637 122 c HN 0.475 nan 8.230 nan 0.000 0.605 123 Q N 1.465 121.048 119.800 -0.361 0.000 2.418 123 Q HA 0.218 4.558 4.340 -0.000 0.000 0.276 123 Q C 0.647 176.539 176.000 -0.180 0.000 1.081 123 Q CA -0.559 55.121 55.803 -0.205 0.000 0.864 123 Q CB 0.748 29.390 28.738 -0.159 0.000 1.384 123 Q HN 0.782 nan 8.270 nan 0.000 0.467 124 D N 0.655 120.983 120.400 -0.120 0.000 2.117 124 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 124 D C 1.447 177.684 176.300 -0.105 0.000 0.987 124 D CA 2.145 56.086 54.000 -0.099 0.000 0.829 124 D CB 0.305 41.064 40.800 -0.069 0.000 0.961 124 D HN 0.549 nan 8.370 nan 0.000 0.460 125 M N -0.326 119.211 119.600 -0.104 0.000 2.505 125 M HA 0.319 4.799 4.480 -0.000 0.000 0.230 125 M C 1.168 177.395 176.300 -0.121 0.000 1.153 125 M CA 0.098 55.339 55.300 -0.099 0.000 0.997 125 M CB -0.904 31.651 32.600 -0.076 0.000 1.606 125 M HN -0.095 nan 8.290 nan 0.000 0.481 126 S N -0.375 115.223 115.700 -0.170 0.000 2.572 126 S HA 0.308 4.778 4.470 -0.000 0.000 0.279 126 S C 1.201 175.702 174.600 -0.165 0.000 1.341 126 S CA 0.325 58.399 58.200 -0.211 0.000 1.043 126 S CB -0.010 62.923 63.200 -0.446 0.000 0.887 126 S HN 1.152 nan 8.310 nan 0.000 0.516 127 c N 1.911 120.451 118.600 -0.100 0.000 4.297 127 c HA -0.201 4.369 4.570 -0.000 0.000 0.290 127 c C 1.118 175.096 174.090 -0.186 0.000 1.444 127 c CA 0.297 56.550 56.329 -0.126 0.000 1.982 127 c CB -3.298 39.109 42.510 -0.172 0.000 1.276 127 c HN 1.118 nan 8.230 nan 0.000 0.797 128 S N -0.756 114.850 115.700 -0.157 0.000 3.419 128 S HA -0.295 4.175 4.470 -0.000 0.000 0.350 128 S C 0.708 175.191 174.600 -0.196 0.000 1.128 128 S CA 1.580 59.677 58.200 -0.172 0.000 0.999 128 S CB -0.944 62.135 63.200 -0.201 0.000 0.923 128 S HN 0.998 nan 8.310 nan 0.000 0.522 129 K N -1.485 118.812 120.400 -0.173 0.000 3.020 129 K HA -0.292 4.028 4.320 -0.000 0.000 0.266 129 K C 0.352 176.853 176.600 -0.165 0.000 1.067 129 K CA 1.474 57.684 56.287 -0.128 0.000 0.780 129 K CB -1.261 31.189 32.500 -0.084 0.000 1.220 129 K HN 0.693 nan 8.250 nan 0.000 0.483 130 Q N -0.676 118.913 119.800 -0.352 0.000 2.135 130 Q HA 0.239 4.579 4.340 -0.000 0.000 0.222 130 Q C 0.390 175.929 176.000 -0.768 0.000 0.808 130 Q CA 0.121 55.567 55.803 -0.595 0.000 1.049 130 Q CB 1.783 29.892 28.738 -1.048 0.000 1.168 130 Q HN 0.442 nan 8.270 nan 0.000 0.483 131 G N -0.099 108.081 108.800 -1.033 0.000 2.550 131 G HA2 0.254 4.214 3.960 -0.000 0.000 0.293 131 G HA3 0.254 4.214 3.960 -0.000 0.000 0.293 131 G C -1.951 172.416 174.900 -0.889 0.000 1.402 131 G CA -0.656 43.664 45.100 -1.301 0.000 0.784 131 G HN 0.040 nan 8.290 nan 0.000 0.482 132 E N -0.745 119.140 120.200 -0.525 0.000 2.175 132 E HA 0.447 4.797 4.350 -0.000 0.000 0.278 132 E C -0.552 175.961 176.600 -0.146 0.000 0.969 132 E CA -0.638 55.648 56.400 -0.190 0.000 0.796 132 E CB 1.489 31.171 29.700 -0.030 0.000 1.104 132 E HN 0.536 nan 8.360 nan 0.000 0.395 133 c N 6.576 125.094 118.600 -0.137 0.000 2.499 133 c HA 0.402 4.972 4.570 -0.000 0.000 0.386 133 c C -0.344 173.676 174.090 -0.117 0.000 1.293 133 c CA -0.486 55.763 56.329 -0.133 0.000 1.884 133 c CB -1.216 41.139 42.510 -0.258 0.000 2.509 133 c HN 0.622 nan 8.230 nan 0.000 0.566 134 L N 6.870 128.057 121.223 -0.061 0.000 2.305 134 L HA 0.430 4.770 4.340 -0.000 0.000 0.284 134 L C 0.178 176.970 176.870 -0.131 0.000 1.013 134 L CA -0.355 54.433 54.840 -0.087 0.000 0.819 134 L CB 1.080 43.113 42.059 -0.043 0.000 1.227 134 L HN 0.613 nan 8.230 nan 0.000 0.417 135 E N 2.538 122.558 120.200 -0.300 0.000 2.384 135 E HA 0.222 4.572 4.350 -0.000 0.000 0.266 135 E C 0.091 176.525 176.600 -0.278 0.000 1.012 135 E CA 0.072 56.152 56.400 -0.533 0.000 0.901 135 E CB 1.433 30.296 29.700 -1.395 0.000 0.967 135 E HN 0.678 nan 8.360 nan 0.000 0.435 136 T N -1.559 112.883 114.554 -0.187 0.000 2.858 136 T HA 0.554 4.904 4.350 -0.000 0.000 0.285 136 T C 0.541 175.259 174.700 0.031 0.000 1.052 136 T CA -0.881 61.194 62.100 -0.041 0.000 1.009 136 T CB 0.560 69.397 68.868 -0.052 0.000 1.241 136 T HN 0.306 nan 8.240 nan 0.000 0.542 137 I N 1.972 122.549 120.570 0.012 0.000 2.471 137 I HA 0.385 4.555 4.170 -0.000 0.000 0.294 137 I C 1.552 177.528 176.117 -0.235 0.000 1.123 137 I CA 0.870 62.138 61.300 -0.053 0.000 1.336 137 I CB -0.374 37.508 38.000 -0.198 0.000 1.430 137 I HN 1.175 nan 8.210 nan 0.000 0.533 138 G N 3.674 112.439 108.800 -0.060 0.000 2.175 138 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 138 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 138 G C 0.136 175.042 174.900 0.011 0.000 0.982 138 G CA 0.214 45.300 45.100 -0.022 0.000 0.641 138 G HN 0.589 nan 8.290 nan 0.000 0.527 139 N N -1.233 117.454 118.700 -0.022 0.000 3.622 139 N HA 0.602 5.342 4.740 -0.000 0.000 0.352 139 N C -1.197 174.318 175.510 0.008 0.000 1.559 139 N CA 0.167 53.201 53.050 -0.026 0.000 0.801 139 N CB 0.630 39.050 38.487 -0.111 0.000 2.399 139 N HN 0.788 nan 8.380 nan 0.000 0.545 140 Y N -1.742 118.483 120.300 -0.125 0.000 2.689 140 Y HA 0.676 5.226 4.550 -0.000 0.000 0.333 140 Y C -0.964 174.868 175.900 -0.113 0.000 1.208 140 Y CA -0.851 57.152 58.100 -0.162 0.000 1.055 140 Y CB 0.874 39.218 38.460 -0.193 0.000 1.304 140 Y HN 0.508 nan 8.280 nan 0.000 0.455 141 T N -1.249 113.341 114.554 0.059 0.000 2.906 141 T HA 0.674 5.024 4.350 -0.000 0.000 0.295 141 T C -1.390 173.366 174.700 0.093 0.000 1.075 141 T CA -0.746 61.343 62.100 -0.019 0.000 1.005 141 T CB 1.304 70.147 68.868 -0.042 0.000 1.136 141 T HN 0.930 nan 8.240 nan 0.000 0.498 142 c N 2.045 120.669 118.600 0.040 0.000 2.303 142 c HA 0.771 5.341 4.570 -0.000 0.000 0.326 142 c C 0.721 174.789 174.090 -0.037 0.000 1.285 142 c CA -0.564 55.769 56.329 0.007 0.000 1.675 142 c CB 0.545 43.058 42.510 0.005 0.000 2.289 142 c HN 0.975 nan 8.230 nan 0.000 0.512 143 S N 2.820 118.475 115.700 -0.076 0.000 2.434 143 S HA 0.348 4.818 4.470 -0.000 0.000 0.318 143 S C 0.047 174.566 174.600 -0.136 0.000 1.062 143 S CA -0.435 57.729 58.200 -0.060 0.000 1.116 143 S CB -0.303 62.877 63.200 -0.032 0.000 0.977 143 S HN 0.868 nan 8.310 nan 0.000 0.480 144 c N 5.330 123.889 118.600 -0.068 0.000 2.652 144 c HA 0.349 4.919 4.570 -0.000 0.000 0.412 144 c C 0.186 174.295 174.090 0.032 0.000 1.294 144 c CA -0.741 55.536 56.329 -0.086 0.000 2.127 144 c CB -1.104 41.455 42.510 0.082 0.000 2.691 144 c HN 0.743 nan 8.230 nan 0.000 0.615 145 Y N 1.507 121.906 120.300 0.165 0.000 2.314 145 Y HA 0.295 4.845 4.550 -0.000 0.000 0.334 145 Y C -1.539 174.538 175.900 0.295 0.000 1.266 145 Y CA -2.240 55.984 58.100 0.206 0.000 1.391 145 Y CB -0.627 37.959 38.460 0.209 0.000 1.306 145 Y HN 0.494 nan 8.280 nan 0.000 0.558 146 P HA 0.105 nan 4.420 nan 0.000 0.264 146 P C 0.549 177.924 177.300 0.124 0.000 1.183 146 P CA 1.833 65.053 63.100 0.201 0.000 0.763 146 P CB 0.371 32.146 31.700 0.125 0.000 0.807 147 G N 0.799 109.601 108.800 0.003 0.000 2.175 147 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 147 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 147 G C -0.226 174.396 174.900 -0.463 0.000 0.982 147 G CA -0.526 44.422 45.100 -0.254 0.000 0.641 147 G HN 0.402 nan 8.290 nan 0.000 0.527 148 F N -0.345 119.721 119.950 0.194 0.000 2.599 148 F HA 0.800 5.327 4.527 -0.000 0.000 0.311 148 F C 0.083 176.042 175.800 0.265 0.000 1.076 148 F CA -1.122 56.987 58.000 0.182 0.000 0.937 148 F CB 1.793 40.844 39.000 0.086 0.000 1.282 148 F HN 0.347 nan 8.300 nan 0.000 0.460 149 Y N -0.814 119.661 120.300 0.291 0.000 2.725 149 Y HA 0.897 5.447 4.550 -0.000 0.000 0.333 149 Y C -0.401 175.651 175.900 0.253 0.000 1.242 149 Y CA -1.774 56.448 58.100 0.203 0.000 1.059 149 Y CB 1.442 39.986 38.460 0.139 0.000 1.306 149 Y HN 1.139 nan 8.280 nan 0.000 0.454 150 G N 0.368 109.330 108.800 0.270 0.000 2.459 150 G HA2 0.064 4.024 3.960 -0.000 0.000 0.685 150 G HA3 0.064 4.024 3.960 -0.000 0.000 0.685 150 G C -2.560 172.407 174.900 0.111 0.000 1.303 150 G CA -0.550 44.682 45.100 0.219 0.000 0.907 150 G HN 0.691 nan 8.290 nan 0.000 0.632 151 P HA -0.023 nan 4.420 nan 0.000 0.219 151 P C 0.613 177.911 177.300 -0.003 0.000 1.146 151 P CA 1.449 64.564 63.100 0.025 0.000 0.808 151 P CB 0.313 32.022 31.700 0.016 0.000 0.779 152 E N -1.750 118.435 120.200 -0.026 0.000 2.812 152 E HA 0.161 4.511 4.350 -0.000 0.000 0.211 152 E C 0.056 176.594 176.600 -0.102 0.000 0.986 152 E CA -0.408 55.966 56.400 -0.043 0.000 1.119 152 E CB -0.645 29.024 29.700 -0.052 0.000 1.046 152 E HN 0.143 nan 8.360 nan 0.000 0.474 153 c N 2.262 120.814 118.600 -0.079 0.000 4.274 153 c HA -0.154 4.416 4.570 -0.000 0.000 0.297 153 c C 1.909 175.910 174.090 -0.148 0.000 1.446 153 c CA 1.182 57.462 56.329 -0.083 0.000 2.016 153 c CB -2.034 40.382 42.510 -0.157 0.000 1.273 153 c HN 0.574 nan 8.230 nan 0.000 0.782 154 E N -0.763 119.282 120.200 -0.258 0.000 2.435 154 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 154 E C 0.137 176.451 176.600 -0.478 0.000 1.029 154 E CA 0.980 57.144 56.400 -0.394 0.000 0.865 154 E CB 0.016 29.394 29.700 -0.537 0.000 0.833 154 E HN 0.756 nan 8.360 nan 0.000 0.510 155 Y N 0.553 120.695 120.300 -0.263 0.000 2.387 155 Y HA 0.381 4.931 4.550 -0.000 0.000 0.330 155 Y C 0.309 176.090 175.900 -0.198 0.000 1.133 155 Y CA -1.084 56.768 58.100 -0.412 0.000 1.152 155 Y CB 1.836 39.637 38.460 -1.098 0.000 1.215 155 Y HN -0.286 nan 8.280 nan 0.000 0.466 156 V N 2.827 122.820 119.914 0.132 0.000 2.483 156 V HA 0.834 4.954 4.120 -0.000 0.000 0.295 156 V C 0.361 176.573 176.094 0.196 0.000 1.035 156 V CA -1.001 61.355 62.300 0.093 0.000 0.896 156 V CB 0.869 32.715 31.823 0.039 0.000 0.986 156 V HN 0.883 nan 8.190 nan 0.000 0.447 157 R N 0.000 120.591 120.500 0.152 0.000 2.786 157 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 157 R CA 0.000 56.187 56.100 0.146 0.000 0.921 157 R CB 0.000 30.353 30.300 0.089 0.000 0.687 157 R HN 0.000 nan 8.270 nan 0.000 0.535