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 3niv_1_C DATA FIRST_RESID 1 DATA SEQUENCE LILYDYFRST ACYRVRIALN LKKIAYEKIE VHLVNXXXXX XXXXXXXXXX DATA SEQUENCE XXLVPSLDIN GQILSQSXAI IDYLEEIHPE XPLLPKDPFX KATLKSXALI DATA SEQUENCE VACDXHPLNN LRVLNRLKEQ FNANEEQVLE WYHHWLKTGF DAFEEKLGAL DATA SEQUENCE ERDKPVCFGS EVGLADVCLI PQVYNAHRFH FDXASYPIIN EINEYCLTLP DATA SEQUENCE AFHDAAPE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.914 176.870 0.074 0.000 1.165 1 L CA 0.000 54.883 54.840 0.071 0.000 0.813 1 L CB 0.000 42.122 42.059 0.105 0.000 0.961 2 I N 4.288 124.854 120.570 -0.007 0.000 2.362 2 I HA 0.431 4.601 4.170 0.001 0.000 0.289 2 I C -0.900 175.125 176.117 -0.154 0.000 0.994 2 I CA -0.865 60.411 61.300 -0.039 0.000 1.158 2 I CB 1.866 39.817 38.000 -0.083 0.000 1.315 2 I HN 0.390 nan 8.210 nan 0.000 0.451 3 L N 8.643 129.861 121.223 -0.008 0.000 2.280 3 L HA 0.433 4.773 4.340 0.001 0.000 0.287 3 L C -1.043 175.884 176.870 0.096 0.000 1.023 3 L CA -0.299 54.515 54.840 -0.044 0.000 0.819 3 L CB 0.455 42.513 42.059 -0.001 0.000 1.212 3 L HN 0.233 nan 8.230 nan 0.000 0.420 4 Y N 3.469 123.784 120.300 0.026 0.000 2.537 4 Y HA 0.362 4.913 4.550 0.001 0.000 0.339 4 Y C 0.349 176.263 175.900 0.024 0.000 1.066 4 Y CA -0.596 57.516 58.100 0.020 0.000 1.357 4 Y CB 0.206 38.670 38.460 0.006 0.000 1.175 4 Y HN 0.628 nan 8.280 nan 0.000 0.525 5 D N 1.699 122.218 120.400 0.198 0.000 2.490 5 D HA 0.427 5.068 4.640 0.001 0.000 0.232 5 D C -1.979 174.408 176.300 0.145 0.000 1.053 5 D CA -0.609 53.473 54.000 0.136 0.000 0.914 5 D CB 1.512 42.383 40.800 0.118 0.000 1.431 5 D HN 0.317 nan 8.370 nan 0.000 0.483 6 Y N 3.510 123.807 120.300 -0.006 0.000 2.386 6 Y HA 0.239 4.790 4.550 0.001 0.000 0.334 6 Y C 0.162 176.024 175.900 -0.064 0.000 1.002 6 Y CA -1.169 56.909 58.100 -0.037 0.000 1.068 6 Y CB 0.824 39.231 38.460 -0.088 0.000 1.203 6 Y HN 0.438 nan 8.280 nan 0.000 0.443 7 F N 3.433 122.912 119.950 -0.785 0.000 2.154 7 F HA -0.051 4.476 4.527 -0.000 0.000 0.301 7 F C 1.479 176.943 175.800 -0.560 0.000 1.087 7 F CA 1.763 59.419 58.000 -0.572 0.000 1.274 7 F CB -0.121 38.603 39.000 -0.461 0.000 1.009 7 F HN 0.504 nan 8.300 nan 0.000 0.485 8 R N 0.648 120.037 120.500 -1.853 0.000 2.362 8 R HA 0.194 4.534 4.340 0.001 0.000 0.227 8 R C 0.574 176.801 176.300 -0.122 0.000 0.905 8 R CA 0.096 55.674 56.100 -0.870 0.000 1.067 8 R CB 0.085 29.816 30.300 -0.948 0.000 1.078 8 R HN 0.276 nan 8.270 nan 0.000 0.516 9 S N -0.317 115.432 115.700 0.081 0.000 2.515 9 S HA -0.025 4.445 4.470 0.001 0.000 0.285 9 S C 1.102 175.782 174.600 0.133 0.000 1.265 9 S CA 0.029 58.355 58.200 0.209 0.000 1.079 9 S CB 1.223 64.560 63.200 0.228 0.000 0.877 9 S HN 0.228 nan 8.310 nan 0.000 0.493 10 T N 5.346 120.019 114.554 0.198 0.000 2.746 10 T HA -0.060 4.290 4.350 0.001 0.000 0.267 10 T C 2.070 176.780 174.700 0.017 0.000 1.039 10 T CA 1.550 63.751 62.100 0.169 0.000 1.142 10 T CB -0.523 68.485 68.868 0.234 0.000 0.866 10 T HN 0.819 nan 8.240 nan 0.000 0.444 11 A N 0.461 123.241 122.820 -0.067 0.000 1.883 11 A HA -0.148 4.172 4.320 0.001 0.000 0.217 11 A C 2.701 180.270 177.584 -0.025 0.000 1.186 11 A CA 1.760 53.730 52.037 -0.111 0.000 0.624 11 A CB -1.309 17.643 19.000 -0.079 0.000 0.822 11 A HN 0.655 nan 8.150 nan 0.000 0.444 12 C N -2.171 117.146 119.300 0.028 0.000 2.413 12 C HA -0.110 4.350 4.460 0.001 0.000 0.277 12 C C 2.459 177.482 174.990 0.055 0.000 1.265 12 C CA 0.969 60.004 59.018 0.029 0.000 1.752 12 C CB -1.562 26.205 27.740 0.045 0.000 1.998 12 C HN 0.686 nan 8.230 nan 0.000 0.489 13 Y N 2.172 122.416 120.300 -0.092 0.000 2.081 13 Y HA -0.218 4.332 4.550 0.001 0.000 0.280 13 Y C 2.588 178.415 175.900 -0.122 0.000 1.163 13 Y CA 1.605 59.636 58.100 -0.116 0.000 1.135 13 Y CB -0.884 37.494 38.460 -0.136 0.000 0.970 13 Y HN 0.322 nan 8.280 nan 0.000 0.498 14 R N -0.890 119.607 120.500 -0.005 0.000 2.112 14 R HA -0.197 4.143 4.340 0.001 0.000 0.242 14 R C 2.244 178.481 176.300 -0.105 0.000 1.137 14 R CA 2.193 58.224 56.100 -0.115 0.000 0.944 14 R CB -0.888 29.342 30.300 -0.117 0.000 0.857 14 R HN 0.251 nan 8.270 nan 0.000 0.435 15 V N 0.887 120.750 119.914 -0.084 0.000 2.307 15 V HA -0.234 3.887 4.120 0.001 0.000 0.245 15 V C 2.346 178.340 176.094 -0.167 0.000 1.045 15 V CA 1.696 63.920 62.300 -0.126 0.000 1.024 15 V CB -0.547 31.201 31.823 -0.126 0.000 0.651 15 V HN 0.320 nan 8.190 nan 0.000 0.449 16 R N -0.183 120.253 120.500 -0.105 0.000 2.103 16 R HA -0.164 4.176 4.340 0.001 0.000 0.242 16 R C 2.235 178.485 176.300 -0.084 0.000 1.142 16 R CA 1.913 57.963 56.100 -0.084 0.000 0.960 16 R CB -0.531 29.787 30.300 0.029 0.000 0.858 16 R HN 0.468 nan 8.270 nan 0.000 0.439 17 I N 0.456 120.965 120.570 -0.102 0.000 2.179 17 I HA -0.262 3.908 4.170 0.001 0.000 0.242 17 I C 2.710 178.667 176.117 -0.268 0.000 1.088 17 I CA 1.278 62.417 61.300 -0.268 0.000 1.357 17 I CB -0.624 37.072 38.000 -0.506 0.000 1.051 17 I HN 0.186 nan 8.210 nan 0.000 0.409 18 A N 1.445 124.134 122.820 -0.217 0.000 1.865 18 A HA -0.206 4.115 4.320 0.001 0.000 0.217 18 A C 2.335 179.821 177.584 -0.162 0.000 1.191 18 A CA 1.642 53.576 52.037 -0.173 0.000 0.623 18 A CB -1.068 17.849 19.000 -0.138 0.000 0.826 18 A HN 0.378 nan 8.150 nan 0.000 0.444 19 L N -0.362 120.744 121.223 -0.195 0.000 2.021 19 L HA -0.317 4.023 4.340 0.001 0.000 0.215 19 L C 2.429 179.251 176.870 -0.079 0.000 1.074 19 L CA 2.110 56.834 54.840 -0.193 0.000 0.760 19 L CB -0.828 40.982 42.059 -0.415 0.000 0.889 19 L HN 0.546 nan 8.230 nan 0.000 0.433 20 N N -0.199 118.473 118.700 -0.047 0.000 2.084 20 N HA -0.185 4.556 4.740 0.001 0.000 0.190 20 N C 1.939 177.425 175.510 -0.039 0.000 1.030 20 N CA 0.952 53.996 53.050 -0.008 0.000 0.849 20 N CB -0.207 38.272 38.487 -0.013 0.000 1.012 20 N HN 0.247 nan 8.380 nan 0.000 0.423 21 L N 1.069 122.244 121.223 -0.080 0.000 2.127 21 L HA -0.150 4.190 4.340 0.001 0.000 0.211 21 L C 1.809 178.659 176.870 -0.034 0.000 1.089 21 L CA 1.228 56.040 54.840 -0.045 0.000 0.757 21 L CB -0.205 41.819 42.059 -0.059 0.000 0.899 21 L HN 0.148 nan 8.230 nan 0.000 0.434 22 K N 0.051 120.398 120.400 -0.088 0.000 2.404 22 K HA 0.033 4.353 4.320 0.001 0.000 0.194 22 K C 0.358 176.829 176.600 -0.215 0.000 1.023 22 K CA -0.063 56.126 56.287 -0.163 0.000 1.094 22 K CB 0.303 32.631 32.500 -0.286 0.000 0.841 22 K HN 0.104 nan 8.250 nan 0.000 0.523 23 K N 0.485 120.829 120.400 -0.094 0.000 3.130 23 K HA -0.193 4.127 4.320 0.001 0.000 0.282 23 K C -0.340 176.218 176.600 -0.070 0.000 1.145 23 K CA 0.561 56.821 56.287 -0.044 0.000 0.831 23 K CB -1.675 30.825 32.500 -0.000 0.000 1.226 23 K HN 0.234 nan 8.250 nan 0.000 0.478 24 I N 1.486 121.973 120.570 -0.137 0.000 2.556 24 I HA 0.058 4.229 4.170 0.001 0.000 0.284 24 I C 1.074 177.236 176.117 0.074 0.000 1.114 24 I CA -0.105 61.133 61.300 -0.104 0.000 1.418 24 I CB 0.770 38.670 38.000 -0.166 0.000 1.394 24 I HN 0.189 nan 8.210 nan 0.000 0.552 25 A N 7.681 130.539 122.820 0.064 0.000 2.440 25 A HA 0.445 4.766 4.320 0.001 0.000 0.251 25 A C -0.682 177.001 177.584 0.165 0.000 1.089 25 A CA 0.128 52.210 52.037 0.074 0.000 0.779 25 A CB -0.013 19.004 19.000 0.029 0.000 1.022 25 A HN 0.725 nan 8.150 nan 0.000 0.492 26 Y N -0.476 119.810 120.300 -0.023 0.000 2.609 26 Y HA 0.679 5.229 4.550 0.000 0.000 0.336 26 Y C -0.790 175.104 175.900 -0.010 0.000 1.129 26 Y CA -1.153 56.936 58.100 -0.019 0.000 1.040 26 Y CB 1.029 39.473 38.460 -0.028 0.000 1.310 26 Y HN 0.751 nan 8.280 nan 0.000 0.460 27 E N 2.123 122.364 120.200 0.069 0.000 2.212 27 E HA 0.437 4.787 4.350 0.001 0.000 0.268 27 E C -1.723 174.947 176.600 0.116 0.000 0.902 27 E CA -1.043 55.352 56.400 -0.009 0.000 0.779 27 E CB 2.107 31.817 29.700 0.016 0.000 1.172 27 E HN 0.657 nan 8.360 nan 0.000 0.409 28 K N 4.502 124.941 120.400 0.064 0.000 2.367 28 K HA 0.346 4.666 4.320 0.001 0.000 0.263 28 K C -1.225 175.455 176.600 0.133 0.000 1.000 28 K CA -0.826 55.550 56.287 0.148 0.000 0.891 28 K CB 0.564 33.133 32.500 0.115 0.000 1.117 28 K HN 0.582 nan 8.250 nan 0.000 0.443 29 I N 3.959 124.647 120.570 0.197 0.000 2.331 29 I HA 0.137 4.307 4.170 0.001 0.000 0.292 29 I C 0.370 176.556 176.117 0.116 0.000 0.998 29 I CA -0.306 61.101 61.300 0.179 0.000 1.267 29 I CB 1.363 39.530 38.000 0.279 0.000 1.386 29 I HN 0.441 nan 8.210 nan 0.000 0.476 30 E N 4.878 125.097 120.200 0.032 0.000 2.313 30 E HA 0.442 4.793 4.350 0.001 0.000 0.272 30 E C -0.894 175.488 176.600 -0.363 0.000 1.038 30 E CA -0.404 55.930 56.400 -0.110 0.000 0.863 30 E CB 2.041 31.686 29.700 -0.093 0.000 1.060 30 E HN 0.209 nan 8.360 nan 0.000 0.402 31 V N 4.311 123.995 119.914 -0.383 0.000 2.487 31 V HA 0.273 4.393 4.120 0.001 0.000 0.298 31 V C -0.451 175.430 176.094 -0.355 0.000 1.028 31 V CA -0.693 61.397 62.300 -0.350 0.000 0.860 31 V CB 1.374 33.117 31.823 -0.134 0.000 0.991 31 V HN 0.573 nan 8.190 nan 0.000 0.427 32 H N 4.406 123.506 119.070 0.049 0.000 2.600 32 H HA 0.521 5.078 4.556 0.001 0.000 0.357 32 H C -0.937 174.393 175.328 0.002 0.000 1.106 32 H CA -0.998 55.083 56.048 0.055 0.000 1.193 32 H CB 2.791 32.602 29.762 0.083 0.000 1.594 32 H HN 0.457 nan 8.280 nan 0.000 0.526 33 L N 2.720 123.999 121.223 0.093 0.000 2.371 33 L HA 0.232 4.573 4.340 0.001 0.000 0.272 33 L C -0.639 176.267 176.870 0.061 0.000 1.124 33 L CA -0.252 54.614 54.840 0.043 0.000 0.816 33 L CB 1.061 43.115 42.059 -0.008 0.000 1.129 33 L HN 0.444 nan 8.230 nan 0.000 0.448 34 V N 5.713 125.649 119.914 0.036 0.000 2.540 34 V HA 0.511 4.632 4.120 0.001 0.000 0.302 34 V C -0.071 176.031 176.094 0.013 0.000 1.035 34 V CA -0.933 61.381 62.300 0.023 0.000 0.873 34 V CB 1.218 33.048 31.823 0.011 0.000 0.992 34 V HN 1.075 nan 8.190 nan 0.000 0.428 54 V N -2.665 117.280 119.914 0.053 0.000 2.876 54 V HA 0.995 5.115 4.120 0.001 0.000 0.312 54 V C -2.891 173.239 176.094 0.060 0.000 1.085 54 V CA -1.938 60.410 62.300 0.078 0.000 0.945 54 V CB 1.750 33.632 31.823 0.098 0.000 1.017 54 V HN 0.304 nan 8.190 nan 0.000 0.428 55 P HA 0.414 nan 4.420 nan 0.000 0.275 55 P C -0.466 176.849 177.300 0.025 0.000 1.227 55 P CA 0.102 63.225 63.100 0.037 0.000 0.781 55 P CB 1.446 33.144 31.700 -0.003 0.000 0.906 56 S N 1.710 117.433 115.700 0.038 0.000 2.521 56 S HA 0.461 4.932 4.470 0.001 0.000 0.295 56 S C -0.774 173.711 174.600 -0.192 0.000 1.098 56 S CA -0.509 57.673 58.200 -0.030 0.000 0.999 56 S CB 0.929 64.189 63.200 0.099 0.000 1.034 56 S HN 0.327 nan 8.310 nan 0.000 0.483 57 L N 3.493 124.587 121.223 -0.215 0.000 2.272 57 L HA 0.483 4.823 4.340 0.001 0.000 0.289 57 L C -0.496 176.183 176.870 -0.319 0.000 1.032 57 L CA -0.241 54.443 54.840 -0.259 0.000 0.810 57 L CB 1.168 43.114 42.059 -0.189 0.000 1.205 57 L HN 0.541 nan 8.230 nan 0.000 0.422 58 D N 5.079 125.243 120.400 -0.394 0.000 2.280 58 D HA 0.291 4.931 4.640 0.001 0.000 0.243 58 D C -0.955 175.252 176.300 -0.153 0.000 1.129 58 D CA -0.161 53.657 54.000 -0.302 0.000 0.848 58 D CB 0.805 41.382 40.800 -0.371 0.000 1.107 58 D HN 0.330 nan 8.370 nan 0.000 0.471 59 I N 3.935 124.435 120.570 -0.117 0.000 2.437 59 I HA 0.154 4.324 4.170 0.001 0.000 0.279 59 I C -0.021 176.079 176.117 -0.028 0.000 1.028 59 I CA -0.603 60.666 61.300 -0.053 0.000 1.142 59 I CB 0.858 38.819 38.000 -0.065 0.000 1.266 59 I HN 0.270 nan 8.210 nan 0.000 0.461 60 N N 5.078 123.774 118.700 -0.006 0.000 2.707 60 N HA -0.220 4.521 4.740 0.001 0.000 0.253 60 N C 1.125 176.634 175.510 -0.001 0.000 0.998 60 N CA 1.279 54.332 53.050 0.005 0.000 0.751 60 N CB -1.057 37.439 38.487 0.014 0.000 0.920 60 N HN 1.138 nan 8.380 nan 0.000 0.539 61 G N -0.940 107.857 108.800 -0.005 0.000 2.155 61 G HA2 -0.348 3.613 3.960 0.001 0.000 0.257 61 G HA3 -0.348 3.613 3.960 0.001 0.000 0.257 61 G C -0.189 174.706 174.900 -0.008 0.000 0.983 61 G CA 0.693 45.796 45.100 0.005 0.000 0.676 61 G HN 0.644 nan 8.290 nan 0.000 0.528 62 Q N 0.132 119.912 119.800 -0.033 0.000 2.347 62 Q HA 0.622 4.963 4.340 0.001 0.000 0.262 62 Q C -0.121 175.828 176.000 -0.086 0.000 0.980 62 Q CA -0.962 54.811 55.803 -0.050 0.000 0.867 62 Q CB 1.797 30.500 28.738 -0.059 0.000 1.242 62 Q HN 0.225 nan 8.270 nan 0.000 0.453 63 I N 3.508 124.039 120.570 -0.065 0.000 2.371 63 I HA 0.241 4.412 4.170 0.001 0.000 0.290 63 I C -0.334 175.718 176.117 -0.108 0.000 1.028 63 I CA -0.741 60.510 61.300 -0.083 0.000 1.345 63 I CB 0.619 38.614 38.000 -0.008 0.000 1.407 63 I HN 0.543 nan 8.210 nan 0.000 0.501 64 L N 7.505 128.633 121.223 -0.158 0.000 2.333 64 L HA 0.621 4.961 4.340 0.001 0.000 0.280 64 L C 0.148 176.945 176.870 -0.121 0.000 1.004 64 L CA 0.145 54.885 54.840 -0.168 0.000 0.820 64 L CB 1.527 43.410 42.059 -0.293 0.000 1.247 64 L HN 0.736 nan 8.230 nan 0.000 0.416 65 S N 3.265 118.918 115.700 -0.078 0.000 2.759 65 S HA 0.868 5.338 4.470 0.001 0.000 0.310 65 S C -0.622 173.952 174.600 -0.043 0.000 1.123 65 S CA -0.452 57.719 58.200 -0.047 0.000 0.959 65 S CB 1.484 64.674 63.200 -0.017 0.000 1.172 65 S HN 0.919 nan 8.310 nan 0.000 0.539 66 Q N 0.571 120.354 119.800 -0.027 0.000 2.207 66 Q HA -0.054 4.287 4.340 0.001 0.000 0.273 66 Q C -0.021 175.960 176.000 -0.033 0.000 0.995 66 Q CA 0.824 56.613 55.803 -0.024 0.000 0.561 66 Q CB -1.617 27.107 28.738 -0.024 0.000 0.672 66 Q HN 1.459 nan 8.270 nan 0.000 0.320 70 I N 1.093 121.660 120.570 -0.005 0.000 2.151 70 I HA -0.315 3.856 4.170 0.001 0.000 0.243 70 I C 2.319 178.474 176.117 0.064 0.000 1.080 70 I CA 2.202 63.509 61.300 0.012 0.000 1.339 70 I CB -0.264 37.713 38.000 -0.039 0.000 1.039 70 I HN 0.451 nan 8.210 nan 0.000 0.409 71 I N 0.239 120.816 120.570 0.012 0.000 2.315 71 I HA -0.289 3.882 4.170 0.001 0.000 0.248 71 I C 2.071 178.199 176.117 0.019 0.000 1.117 71 I CA 1.246 62.545 61.300 -0.001 0.000 1.404 71 I CB -0.460 37.522 38.000 -0.030 0.000 1.071 71 I HN 0.235 nan 8.210 nan 0.000 0.419 72 D N 0.133 120.553 120.400 0.033 0.000 2.117 72 D HA -0.240 4.400 4.640 0.001 0.000 0.197 72 D C 1.908 178.245 176.300 0.061 0.000 0.987 72 D CA 1.304 55.325 54.000 0.034 0.000 0.829 72 D CB -0.383 40.436 40.800 0.032 0.000 0.961 72 D HN 0.325 nan 8.370 nan 0.000 0.460 73 Y N 1.686 121.968 120.300 -0.030 0.000 2.081 73 Y HA -0.236 4.315 4.550 0.001 0.000 0.280 73 Y C 2.222 178.111 175.900 -0.017 0.000 1.163 73 Y CA 1.495 59.580 58.100 -0.025 0.000 1.135 73 Y CB -0.575 37.863 38.460 -0.036 0.000 0.970 73 Y HN -0.064 nan 8.280 nan 0.000 0.498 74 L N -0.095 121.093 121.223 -0.059 0.000 2.079 74 L HA -0.216 4.124 4.340 0.001 0.000 0.210 74 L C 2.468 179.279 176.870 -0.098 0.000 1.081 74 L CA 1.593 56.354 54.840 -0.132 0.000 0.752 74 L CB -0.619 41.403 42.059 -0.063 0.000 0.896 74 L HN 0.245 nan 8.230 nan 0.000 0.433 75 E N -0.005 120.161 120.200 -0.056 0.000 2.204 75 E HA -0.228 4.122 4.350 0.001 0.000 0.194 75 E C 1.971 178.543 176.600 -0.046 0.000 0.989 75 E CA 1.117 57.502 56.400 -0.025 0.000 0.824 75 E CB 0.240 29.933 29.700 -0.012 0.000 0.756 75 E HN 0.547 nan 8.360 nan 0.000 0.477 76 E N 0.644 120.787 120.200 -0.096 0.000 2.102 76 E HA 0.007 4.357 4.350 0.001 0.000 0.190 76 E C 1.973 178.484 176.600 -0.148 0.000 0.971 76 E CA 0.352 56.690 56.400 -0.103 0.000 0.821 76 E CB -0.107 29.541 29.700 -0.087 0.000 0.777 76 E HN 0.109 nan 8.360 nan 0.000 0.460 77 I N -0.354 120.056 120.570 -0.267 0.000 2.928 77 I HA -0.068 4.103 4.170 0.001 0.000 0.266 77 I C 0.205 176.270 176.117 -0.087 0.000 1.234 77 I CA 0.808 61.954 61.300 -0.257 0.000 1.483 77 I CB 0.201 37.889 38.000 -0.521 0.000 1.097 77 I HN 0.208 nan 8.210 nan 0.000 0.455 78 H N 0.122 119.096 119.070 -0.159 0.000 2.596 78 H HA 0.249 4.806 4.556 0.001 0.000 0.240 78 H C -2.333 172.952 175.328 -0.071 0.000 1.406 78 H CA -1.242 54.748 56.048 -0.097 0.000 1.504 78 H CB 0.912 30.622 29.762 -0.087 0.000 1.688 78 H HN -0.092 nan 8.280 nan 0.000 0.546 79 P HA -0.075 nan 4.420 nan 0.000 0.229 79 P C 0.195 177.482 177.300 -0.021 0.000 1.160 79 P CA 0.632 63.711 63.100 -0.034 0.000 0.777 79 P CB 0.371 32.034 31.700 -0.061 0.000 0.814 83 L N 0.496 121.747 121.223 0.046 0.000 2.567 83 L HA 0.292 4.632 4.340 0.001 0.000 0.225 83 L C 0.552 177.459 176.870 0.061 0.000 1.119 83 L CA 0.595 55.466 54.840 0.052 0.000 0.871 83 L CB 0.026 42.102 42.059 0.029 0.000 1.036 83 L HN 0.260 nan 8.230 nan 0.000 0.459 84 L N -1.020 120.235 121.223 0.054 0.000 2.371 84 L HA 0.499 4.839 4.340 0.001 0.000 0.262 84 L C -2.316 174.596 176.870 0.070 0.000 1.006 84 L CA -1.998 52.873 54.840 0.051 0.000 0.818 84 L CB 1.881 43.948 42.059 0.014 0.000 1.354 84 L HN -0.250 nan 8.230 nan 0.000 0.415 85 P HA 0.155 nan 4.420 nan 0.000 0.270 85 P C -0.126 177.213 177.300 0.066 0.000 1.223 85 P CA -0.346 62.827 63.100 0.122 0.000 0.785 85 P CB 0.790 32.586 31.700 0.160 0.000 0.923 86 K N 0.007 120.448 120.400 0.069 0.000 2.062 86 K HA -0.082 4.238 4.320 0.001 0.000 0.205 86 K C 0.583 177.207 176.600 0.040 0.000 1.051 86 K CA 0.801 57.115 56.287 0.045 0.000 0.941 86 K CB -0.346 32.180 32.500 0.043 0.000 0.719 86 K HN 0.574 nan 8.250 nan 0.000 0.440 87 D N 1.067 121.500 120.400 0.055 0.000 2.520 87 D HA -0.034 4.607 4.640 0.001 0.000 0.243 87 D C -1.830 174.495 176.300 0.042 0.000 1.160 87 D CA -1.425 52.610 54.000 0.058 0.000 0.877 87 D CB 1.101 41.951 40.800 0.083 0.000 1.150 87 D HN -0.143 nan 8.370 nan 0.000 0.494 88 P HA -0.127 nan 4.420 nan 0.000 0.215 88 P C 0.566 177.888 177.300 0.036 0.000 1.163 88 P CA 0.786 63.908 63.100 0.036 0.000 0.894 88 P CB -0.078 31.653 31.700 0.052 0.000 0.791 92 A N 1.247 123.928 122.820 -0.231 0.000 1.898 92 A HA -0.023 4.297 4.320 0.001 0.000 0.216 92 A C 1.991 179.372 177.584 -0.337 0.000 1.181 92 A CA 2.222 54.108 52.037 -0.252 0.000 0.620 92 A CB -1.077 17.778 19.000 -0.243 0.000 0.819 92 A HN 0.447 nan 8.150 nan 0.000 0.442 93 T N 0.354 114.598 114.554 -0.516 0.000 2.684 93 T HA -0.139 4.212 4.350 0.001 0.000 0.267 93 T C 1.733 176.231 174.700 -0.338 0.000 1.036 93 T CA 1.671 63.470 62.100 -0.502 0.000 1.148 93 T CB -0.331 68.161 68.868 -0.626 0.000 0.863 93 T HN 0.212 nan 8.240 nan 0.000 0.436 94 L N 0.944 121.979 121.223 -0.312 0.000 2.083 94 L HA 0.023 4.364 4.340 0.001 0.000 0.209 94 L C 2.354 179.137 176.870 -0.144 0.000 1.083 94 L CA 1.597 56.309 54.840 -0.215 0.000 0.752 94 L CB -0.756 41.200 42.059 -0.171 0.000 0.899 94 L HN 0.150 nan 8.230 nan 0.000 0.433 95 K N -0.068 120.247 120.400 -0.142 0.000 2.097 95 K HA -0.056 4.264 4.320 0.001 0.000 0.205 95 K C 1.260 177.801 176.600 -0.098 0.000 1.050 95 K CA 0.849 57.077 56.287 -0.097 0.000 0.938 95 K CB -0.156 32.288 32.500 -0.093 0.000 0.718 95 K HN 0.464 nan 8.250 nan 0.000 0.442 99 L N 0.575 121.801 121.223 0.005 0.000 2.156 99 L HA 0.013 4.354 4.340 0.001 0.000 0.208 99 L C 2.292 179.151 176.870 -0.018 0.000 1.095 99 L CA 1.280 56.108 54.840 -0.020 0.000 0.770 99 L CB -0.508 41.526 42.059 -0.042 0.000 0.914 99 L HN 0.453 nan 8.230 nan 0.000 0.439 100 I N -0.424 120.151 120.570 0.008 0.000 2.194 100 I HA -0.323 3.847 4.170 0.001 0.000 0.246 100 I C 2.406 178.513 176.117 -0.017 0.000 1.093 100 I CA 1.397 62.705 61.300 0.014 0.000 1.355 100 I CB -0.261 37.800 38.000 0.102 0.000 1.046 100 I HN 0.033 nan 8.210 nan 0.000 0.413 101 V N 0.598 120.526 119.914 0.022 0.000 2.255 101 V HA -0.207 3.914 4.120 0.001 0.000 0.243 101 V C 2.570 178.626 176.094 -0.062 0.000 1.038 101 V CA 1.938 64.194 62.300 -0.073 0.000 1.008 101 V CB -1.028 30.751 31.823 -0.074 0.000 0.645 101 V HN 0.483 nan 8.190 nan 0.000 0.449 102 A N -1.732 121.064 122.820 -0.041 0.000 2.015 102 A HA -0.176 4.144 4.320 0.001 0.000 0.219 102 A C 2.143 179.711 177.584 -0.026 0.000 1.163 102 A CA 2.052 54.064 52.037 -0.041 0.000 0.646 102 A CB -0.640 18.330 19.000 -0.049 0.000 0.806 102 A HN 0.612 nan 8.150 nan 0.000 0.448 103 C N -1.423 117.848 119.300 -0.049 0.000 2.628 103 C HA 0.239 4.699 4.460 0.001 0.000 0.393 103 C C 0.585 175.504 174.990 -0.118 0.000 1.328 103 C CA -0.493 58.484 59.018 -0.069 0.000 2.079 103 C CB -0.439 27.262 27.740 -0.064 0.000 2.663 103 C HN 0.477 nan 8.230 nan 0.000 0.557 107 P HA -0.069 nan 4.420 nan 0.000 0.222 107 P C 1.263 178.427 177.300 -0.227 0.000 1.147 107 P CA 0.924 63.906 63.100 -0.196 0.000 0.790 107 P CB 0.195 31.828 31.700 -0.113 0.000 0.780 108 L N -0.626 120.416 121.223 -0.301 0.000 2.156 108 L HA -0.029 4.312 4.340 0.001 0.000 0.208 108 L C 1.404 178.286 176.870 0.020 0.000 1.095 108 L CA 1.753 56.418 54.840 -0.293 0.000 0.770 108 L CB -1.362 40.151 42.059 -0.911 0.000 0.914 108 L HN -0.011 nan 8.230 nan 0.000 0.439 109 N N -0.630 117.974 118.700 -0.160 0.000 2.235 109 N HA 0.016 4.757 4.740 0.001 0.000 0.209 109 N C 0.318 175.778 175.510 -0.084 0.000 1.122 109 N CA -0.050 52.925 53.050 -0.124 0.000 0.845 109 N CB -0.274 37.775 38.487 -0.730 0.000 1.004 109 N HN 0.347 nan 8.380 nan 0.000 0.499 110 N N 0.606 119.200 118.700 -0.177 0.000 2.441 110 N HA -0.053 4.688 4.740 0.001 0.000 0.251 110 N C 1.354 176.845 175.510 -0.032 0.000 1.242 110 N CA -0.299 52.646 53.050 -0.175 0.000 0.898 110 N CB 0.716 39.075 38.487 -0.214 0.000 1.100 110 N HN -0.086 nan 8.380 nan 0.000 0.443 111 L N 3.828 125.054 121.223 0.006 0.000 2.043 111 L HA -0.220 4.121 4.340 0.001 0.000 0.212 111 L C 2.481 179.352 176.870 0.002 0.000 1.075 111 L CA 1.776 56.637 54.840 0.035 0.000 0.752 111 L CB -0.557 41.525 42.059 0.039 0.000 0.891 111 L HN 0.763 nan 8.230 nan 0.000 0.432 112 R N -1.501 118.989 120.500 -0.017 0.000 2.148 112 R HA -0.072 4.269 4.340 0.001 0.000 0.227 112 R C 1.751 178.028 176.300 -0.038 0.000 1.103 112 R CA 1.673 57.758 56.100 -0.026 0.000 0.983 112 R CB -0.924 29.360 30.300 -0.026 0.000 0.874 112 R HN 0.349 nan 8.270 nan 0.000 0.451 113 V N 1.937 121.825 119.914 -0.043 0.000 2.488 113 V HA -0.129 3.991 4.120 0.001 0.000 0.246 113 V C 2.532 178.540 176.094 -0.144 0.000 1.046 113 V CA 1.186 63.446 62.300 -0.067 0.000 1.053 113 V CB -0.336 31.477 31.823 -0.017 0.000 0.679 113 V HN 0.237 nan 8.190 nan 0.000 0.458 114 L N 0.249 121.412 121.223 -0.100 0.000 2.012 114 L HA -0.190 4.150 4.340 0.001 0.000 0.210 114 L C 2.454 179.269 176.870 -0.092 0.000 1.073 114 L CA 1.687 56.457 54.840 -0.117 0.000 0.748 114 L CB -0.922 41.140 42.059 0.005 0.000 0.891 114 L HN 0.365 nan 8.230 nan 0.000 0.431 115 N N 0.193 118.864 118.700 -0.049 0.000 2.166 115 N HA -0.201 4.539 4.740 0.001 0.000 0.186 115 N C 1.916 177.395 175.510 -0.052 0.000 1.019 115 N CA 1.055 54.083 53.050 -0.038 0.000 0.856 115 N CB -0.341 38.132 38.487 -0.024 0.000 0.993 115 N HN 0.174 nan 8.380 nan 0.000 0.426 116 R N 0.982 121.443 120.500 -0.065 0.000 2.115 116 R HA 0.097 4.437 4.340 0.001 0.000 0.230 116 R C 2.010 178.284 176.300 -0.045 0.000 1.111 116 R CA 0.789 56.852 56.100 -0.061 0.000 0.976 116 R CB -0.520 29.750 30.300 -0.050 0.000 0.870 116 R HN 0.214 nan 8.270 nan 0.000 0.445 117 L N 0.188 121.362 121.223 -0.082 0.000 2.017 117 L HA -0.187 4.153 4.340 0.001 0.000 0.208 117 L C 2.311 179.207 176.870 0.044 0.000 1.073 117 L CA 1.767 56.593 54.840 -0.024 0.000 0.745 117 L CB -0.403 41.484 42.059 -0.287 0.000 0.894 117 L HN 0.204 nan 8.230 nan 0.000 0.432 118 K N -0.002 120.386 120.400 -0.019 0.000 2.057 118 K HA -0.226 4.095 4.320 0.001 0.000 0.206 118 K C 2.020 178.607 176.600 -0.022 0.000 1.050 118 K CA 1.784 58.068 56.287 -0.005 0.000 0.935 118 K CB -0.065 32.428 32.500 -0.011 0.000 0.715 118 K HN 0.433 nan 8.250 nan 0.000 0.439 119 E N 0.976 121.145 120.200 -0.052 0.000 2.051 119 E HA -0.218 4.133 4.350 0.001 0.000 0.189 119 E C 2.114 178.622 176.600 -0.153 0.000 0.979 119 E CA 1.063 57.413 56.400 -0.082 0.000 0.803 119 E CB -0.062 29.590 29.700 -0.079 0.000 0.761 119 E HN 0.204 nan 8.360 nan 0.000 0.451 120 Q N -1.228 118.423 119.800 -0.248 0.000 2.212 120 Q HA 0.009 4.349 4.340 0.001 0.000 0.199 120 Q C 0.587 176.124 176.000 -0.770 0.000 0.950 120 Q CA 1.041 56.497 55.803 -0.577 0.000 0.863 120 Q CB 0.209 28.446 28.738 -0.836 0.000 0.944 120 Q HN 0.399 nan 8.270 nan 0.000 0.465 121 F N -0.260 119.662 119.950 -0.046 0.000 2.746 121 F HA 0.311 4.839 4.527 0.001 0.000 0.320 121 F C -0.132 175.651 175.800 -0.028 0.000 1.097 121 F CA -0.506 57.474 58.000 -0.033 0.000 1.195 121 F CB 0.594 39.573 39.000 -0.036 0.000 1.056 121 F HN -0.067 nan 8.300 nan 0.000 0.562 122 N N 0.975 119.721 118.700 0.076 0.000 2.738 122 N HA -0.178 4.563 4.740 0.001 0.000 0.249 122 N C 0.191 175.739 175.510 0.063 0.000 1.047 122 N CA 0.625 53.704 53.050 0.047 0.000 0.707 122 N CB -1.140 37.367 38.487 0.034 0.000 0.937 122 N HN 0.311 nan 8.380 nan 0.000 0.545 123 A N 0.788 123.649 122.820 0.069 0.000 2.445 123 A HA 0.351 4.672 4.320 0.001 0.000 0.242 123 A C 0.921 178.526 177.584 0.035 0.000 1.075 123 A CA 0.058 52.124 52.037 0.049 0.000 0.777 123 A CB 0.326 19.340 19.000 0.023 0.000 1.013 123 A HN 0.599 nan 8.150 nan 0.000 0.493 124 N N 0.597 119.319 118.700 0.035 0.000 2.502 124 N HA 0.323 5.063 4.740 0.001 0.000 0.280 124 N C 0.333 175.867 175.510 0.040 0.000 1.223 124 N CA -0.372 52.698 53.050 0.033 0.000 0.966 124 N CB 0.377 38.881 38.487 0.028 0.000 1.203 124 N HN 0.627 nan 8.380 nan 0.000 0.565 125 E N -0.558 119.666 120.200 0.041 0.000 2.130 125 E HA -0.296 4.054 4.350 0.001 0.000 0.196 125 E C 1.058 177.690 176.600 0.054 0.000 0.998 125 E CA 1.375 57.807 56.400 0.053 0.000 0.806 125 E CB -0.049 29.679 29.700 0.047 0.000 0.738 125 E HN 0.750 nan 8.360 nan 0.000 0.459 126 E N 0.577 120.799 120.200 0.037 0.000 2.076 126 E HA -0.157 4.194 4.350 0.001 0.000 0.190 126 E C 2.081 178.700 176.600 0.033 0.000 0.979 126 E CA 0.579 56.994 56.400 0.025 0.000 0.807 126 E CB 0.197 29.906 29.700 0.015 0.000 0.761 126 E HN 0.268 nan 8.360 nan 0.000 0.454 127 Q N -0.066 119.760 119.800 0.044 0.000 2.079 127 Q HA -0.106 4.235 4.340 0.001 0.000 0.200 127 Q C 2.311 178.379 176.000 0.112 0.000 0.974 127 Q CA 1.242 57.082 55.803 0.062 0.000 0.840 127 Q CB 0.154 28.921 28.738 0.048 0.000 0.898 127 Q HN 0.181 nan 8.270 nan 0.000 0.430 128 V N 1.083 121.054 119.914 0.096 0.000 2.332 128 V HA -0.253 3.867 4.120 0.001 0.000 0.248 128 V C 2.134 178.362 176.094 0.224 0.000 1.055 128 V CA 1.410 63.788 62.300 0.131 0.000 1.038 128 V CB -0.421 31.455 31.823 0.088 0.000 0.651 128 V HN 0.299 nan 8.190 nan 0.000 0.450 129 L N -0.076 121.230 121.223 0.138 0.000 2.141 129 L HA -0.120 4.220 4.340 0.001 0.000 0.209 129 L C 2.355 179.232 176.870 0.011 0.000 1.094 129 L CA 1.809 56.693 54.840 0.072 0.000 0.763 129 L CB -0.637 41.402 42.059 -0.034 0.000 0.908 129 L HN 0.388 nan 8.230 nan 0.000 0.437 130 E N -1.512 118.723 120.200 0.058 0.000 2.107 130 E HA -0.249 4.101 4.350 0.001 0.000 0.191 130 E C 1.823 178.517 176.600 0.157 0.000 0.982 130 E CA 1.071 57.510 56.400 0.066 0.000 0.809 130 E CB -0.425 29.295 29.700 0.033 0.000 0.756 130 E HN 0.635 nan 8.360 nan 0.000 0.459 131 W N 1.123 122.434 121.300 0.017 0.000 2.332 131 W HA -0.308 4.353 4.660 0.002 0.000 0.321 131 W C 1.915 178.476 176.519 0.071 0.000 1.219 131 W CA 1.596 58.942 57.345 0.002 0.000 1.277 131 W CB -0.909 28.615 29.460 0.107 0.000 1.161 131 W HN 0.106 nan 8.180 nan 0.000 0.476 132 Y N 0.932 121.480 120.300 0.413 0.000 2.102 132 Y HA -0.327 4.224 4.550 0.001 0.000 0.280 132 Y C 2.989 178.990 175.900 0.168 0.000 1.178 132 Y CA 2.918 61.182 58.100 0.274 0.000 1.146 132 Y CB -1.115 37.438 38.460 0.156 0.000 0.968 132 Y HN 0.102 nan 8.280 nan 0.000 0.504 133 H N -2.995 116.239 119.070 0.272 0.000 2.462 133 H HA -0.142 4.415 4.556 0.001 0.000 0.292 133 H C 1.953 177.336 175.328 0.093 0.000 1.049 133 H CA 0.911 57.134 56.048 0.292 0.000 1.334 133 H CB -0.093 29.926 29.762 0.429 0.000 1.404 133 H HN 0.462 nan 8.280 nan 0.000 0.544 134 H N 0.119 119.125 119.070 -0.107 0.000 2.293 134 H HA -0.175 4.381 4.556 0.001 0.000 0.300 134 H C 1.856 176.882 175.328 -0.504 0.000 1.082 134 H CA 1.953 57.744 56.048 -0.429 0.000 1.308 134 H CB -0.523 28.712 29.762 -0.878 0.000 1.375 134 H HN 0.328 nan 8.280 nan 0.000 0.495 135 W N 0.411 121.410 121.300 -0.501 0.000 2.388 135 W HA -0.050 4.610 4.660 0.000 0.000 0.294 135 W C 2.466 178.607 176.519 -0.631 0.000 1.212 135 W CA 0.310 57.273 57.345 -0.637 0.000 1.271 135 W CB -0.229 28.863 29.460 -0.615 0.000 1.126 135 W HN 0.171 nan 8.180 nan 0.000 0.535 136 L N 0.876 121.820 121.223 -0.465 0.000 1.990 136 L HA -0.322 4.018 4.340 0.001 0.000 0.213 136 L C 2.605 179.072 176.870 -0.672 0.000 1.072 136 L CA 1.942 56.291 54.840 -0.818 0.000 0.755 136 L CB -0.953 40.449 42.059 -1.096 0.000 0.889 136 L HN 0.057 nan 8.230 nan 0.000 0.432 137 K N -0.463 119.786 120.400 -0.252 0.000 2.002 137 K HA -0.179 4.142 4.320 0.001 0.000 0.209 137 K C 1.962 178.565 176.600 0.006 0.000 1.048 137 K CA 2.079 58.471 56.287 0.176 0.000 0.930 137 K CB -0.131 32.576 32.500 0.344 0.000 0.714 137 K HN 0.207 nan 8.250 nan 0.000 0.438 138 T N 0.152 114.600 114.554 -0.177 0.000 2.699 138 T HA -0.156 4.194 4.350 0.001 0.000 0.268 138 T C 1.764 176.387 174.700 -0.128 0.000 1.036 138 T CA 1.522 63.533 62.100 -0.148 0.000 1.147 138 T CB -0.694 68.045 68.868 -0.216 0.000 0.862 138 T HN 0.573 nan 8.240 nan 0.000 0.446 139 G N 0.704 109.339 108.800 -0.274 0.000 2.434 139 G HA2 -0.104 3.856 3.960 0.001 0.000 0.214 139 G HA3 -0.104 3.856 3.960 0.001 0.000 0.214 139 G C 1.208 175.950 174.900 -0.263 0.000 1.202 139 G CA 0.359 45.259 45.100 -0.334 0.000 0.788 139 G HN 0.425 nan 8.290 nan 0.000 0.539 140 F N 1.752 121.525 119.950 -0.296 0.000 2.216 140 F HA 0.030 4.557 4.527 0.000 0.000 0.300 140 F C 2.389 178.029 175.800 -0.266 0.000 1.085 140 F CA 0.725 58.421 58.000 -0.506 0.000 1.326 140 F CB -0.550 37.710 39.000 -1.233 0.000 1.027 140 F HN 0.065 nan 8.300 nan 0.000 0.497 141 D N 0.368 120.849 120.400 0.135 0.000 2.103 141 D HA -0.212 4.428 4.640 0.001 0.000 0.190 141 D C 2.413 178.824 176.300 0.185 0.000 0.997 141 D CA 1.815 55.982 54.000 0.279 0.000 0.833 141 D CB -0.792 40.139 40.800 0.218 0.000 0.961 141 D HN 0.200 nan 8.370 nan 0.000 0.447 142 A N 0.225 123.112 122.820 0.112 0.000 1.865 142 A HA -0.198 4.122 4.320 0.001 0.000 0.217 142 A C 2.247 179.895 177.584 0.107 0.000 1.191 142 A CA 1.364 53.450 52.037 0.081 0.000 0.623 142 A CB -1.221 17.801 19.000 0.037 0.000 0.826 142 A HN 0.239 nan 8.150 nan 0.000 0.444 143 F N 0.601 120.548 119.950 -0.006 0.000 2.091 143 F HA -0.222 4.306 4.527 0.001 0.000 0.299 143 F C 2.333 178.162 175.800 0.048 0.000 1.103 143 F CA 2.383 60.390 58.000 0.012 0.000 1.228 143 F CB -0.254 38.757 39.000 0.019 0.000 0.984 143 F HN 0.393 nan 8.300 nan 0.000 0.477 144 E N 0.369 120.778 120.200 0.348 0.000 2.077 144 E HA -0.268 4.083 4.350 0.001 0.000 0.193 144 E C 2.053 178.758 176.600 0.176 0.000 0.989 144 E CA 1.585 58.160 56.400 0.292 0.000 0.800 144 E CB -0.335 29.596 29.700 0.384 0.000 0.746 144 E HN 0.524 nan 8.360 nan 0.000 0.452 145 E N 0.632 120.918 120.200 0.143 0.000 2.058 145 E HA -0.227 4.124 4.350 0.001 0.000 0.194 145 E C 1.780 178.399 176.600 0.031 0.000 0.997 145 E CA 1.848 58.298 56.400 0.085 0.000 0.801 145 E CB -0.059 29.686 29.700 0.074 0.000 0.746 145 E HN 0.205 nan 8.360 nan 0.000 0.450 146 K N -0.329 120.057 120.400 -0.023 0.000 2.148 146 K HA -0.096 4.224 4.320 0.001 0.000 0.204 146 K C 2.010 178.565 176.600 -0.074 0.000 1.050 146 K CA 0.752 56.989 56.287 -0.084 0.000 0.942 146 K CB -0.112 32.274 32.500 -0.191 0.000 0.724 146 K HN 0.139 nan 8.250 nan 0.000 0.446 147 L N 0.665 121.857 121.223 -0.053 0.000 2.042 147 L HA -0.120 4.220 4.340 0.001 0.000 0.210 147 L C 2.281 179.176 176.870 0.042 0.000 1.076 147 L CA 1.856 56.702 54.840 0.009 0.000 0.749 147 L CB -1.289 40.826 42.059 0.093 0.000 0.893 147 L HN 0.259 nan 8.230 nan 0.000 0.432 148 G N -1.975 106.855 108.800 0.050 0.000 2.679 148 G HA2 0.009 3.969 3.960 0.001 0.000 0.212 148 G HA3 0.009 3.969 3.960 0.001 0.000 0.212 148 G C 1.204 176.129 174.900 0.042 0.000 1.137 148 G CA 0.578 45.709 45.100 0.051 0.000 0.787 148 G HN 0.491 nan 8.290 nan 0.000 0.534 149 A N -0.211 122.629 122.820 0.033 0.000 2.460 149 A HA 0.684 5.005 4.320 0.001 0.000 0.258 149 A C 0.465 178.079 177.584 0.050 0.000 1.300 149 A CA -0.215 51.842 52.037 0.034 0.000 0.913 149 A CB 0.044 19.058 19.000 0.022 0.000 1.031 149 A HN 0.266 nan 8.150 nan 0.000 0.512 150 L N -1.064 120.200 121.223 0.068 0.000 2.279 150 L HA 0.553 4.894 4.340 0.001 0.000 0.262 150 L C -0.151 176.801 176.870 0.138 0.000 1.019 150 L CA -0.743 54.174 54.840 0.130 0.000 0.823 150 L CB 1.842 43.995 42.059 0.156 0.000 1.358 150 L HN 0.148 nan 8.230 nan 0.000 0.432 151 E N 1.176 121.493 120.200 0.194 0.000 2.227 151 E HA 0.581 4.931 4.350 0.001 0.000 0.268 151 E C -1.335 175.263 176.600 -0.005 0.000 0.907 151 E CA -0.749 55.701 56.400 0.084 0.000 0.786 151 E CB 2.855 32.593 29.700 0.063 0.000 1.191 151 E HN 0.479 nan 8.360 nan 0.000 0.411 152 R N 1.272 121.739 120.500 -0.054 0.000 2.594 152 R HA 0.311 4.651 4.340 0.001 0.000 0.265 152 R C -0.852 175.381 176.300 -0.113 0.000 1.070 152 R CA -0.646 55.385 56.100 -0.115 0.000 0.909 152 R CB 0.834 31.093 30.300 -0.067 0.000 1.243 152 R HN 0.282 nan 8.270 nan 0.000 0.455 153 D N 0.827 121.142 120.400 -0.142 0.000 2.323 153 D HA 0.122 4.763 4.640 0.001 0.000 0.209 153 D C -0.478 175.735 176.300 -0.144 0.000 0.973 153 D CA 1.087 55.013 54.000 -0.123 0.000 0.874 153 D CB 0.465 41.194 40.800 -0.119 0.000 0.930 153 D HN 0.420 nan 8.370 nan 0.000 0.521 154 K N -0.755 119.531 120.400 -0.190 0.000 2.579 154 K HA 0.288 4.608 4.320 0.001 0.000 0.284 154 K C -2.804 173.601 176.600 -0.324 0.000 0.990 154 K CA -1.619 54.481 56.287 -0.312 0.000 0.880 154 K CB 1.680 33.917 32.500 -0.437 0.000 1.488 154 K HN -0.339 nan 8.250 nan 0.000 0.425 155 P HA -0.011 nan 4.420 nan 0.000 0.252 155 P C -0.383 176.826 177.300 -0.152 0.000 1.635 155 P CA 0.103 63.054 63.100 -0.248 0.000 1.206 155 P CB -0.418 31.180 31.700 -0.170 0.000 1.911 156 V N -0.775 119.096 119.914 -0.071 0.000 3.141 156 V HA 0.359 4.479 4.120 0.001 0.000 0.312 156 V C 1.300 177.444 176.094 0.083 0.000 1.157 156 V CA -0.737 61.595 62.300 0.053 0.000 1.041 156 V CB 1.053 32.916 31.823 0.065 0.000 1.071 156 V HN 0.118 nan 8.190 nan 0.000 0.441 157 C N 0.770 120.159 119.300 0.148 0.000 2.413 157 C HA 0.134 4.594 4.460 0.001 0.000 0.276 157 C C 0.651 175.770 174.990 0.216 0.000 1.248 157 C CA 1.331 60.456 59.018 0.180 0.000 1.742 157 C CB -1.124 26.739 27.740 0.206 0.000 2.017 157 C HN 0.828 nan 8.230 nan 0.000 0.481 158 F N -0.880 119.087 119.950 0.028 0.000 2.596 158 F HA 0.587 5.114 4.527 0.001 0.000 0.311 158 F C 0.434 176.243 175.800 0.015 0.000 1.116 158 F CA 0.262 58.270 58.000 0.013 0.000 0.957 158 F CB 0.608 39.611 39.000 0.005 0.000 1.250 158 F HN 0.452 nan 8.300 nan 0.000 0.444 159 G N 3.607 111.894 108.800 -0.855 0.000 2.550 159 G HA2 -0.271 3.690 3.960 0.001 0.000 0.277 159 G HA3 -0.271 3.690 3.960 0.001 0.000 0.277 159 G C 0.448 175.148 174.900 -0.334 0.000 1.190 159 G CA 0.284 44.908 45.100 -0.793 0.000 0.971 159 G HN 1.262 nan 8.290 nan 0.000 0.559 160 S N 0.383 115.941 115.700 -0.236 0.000 2.524 160 S HA 0.370 4.841 4.470 0.001 0.000 0.222 160 S C 0.414 174.988 174.600 -0.045 0.000 1.040 160 S CA 0.551 58.677 58.200 -0.124 0.000 0.915 160 S CB 0.854 63.996 63.200 -0.096 0.000 0.831 160 S HN 0.612 nan 8.310 nan 0.000 0.492 161 E N 1.382 121.572 120.200 -0.017 0.000 2.244 161 E HA 0.487 4.838 4.350 0.001 0.000 0.266 161 E C -0.711 175.954 176.600 0.108 0.000 0.914 161 E CA -0.669 55.768 56.400 0.061 0.000 0.794 161 E CB 2.284 32.022 29.700 0.063 0.000 1.210 161 E HN -0.083 nan 8.360 nan 0.000 0.414 162 V N 1.277 121.291 119.914 0.167 0.000 2.740 162 V HA 0.424 4.545 4.120 0.001 0.000 0.303 162 V C 0.795 176.999 176.094 0.183 0.000 1.054 162 V CA 0.745 63.175 62.300 0.215 0.000 1.106 162 V CB 1.089 33.105 31.823 0.321 0.000 0.957 162 V HN 0.775 nan 8.190 nan 0.000 0.486 163 G N 2.184 111.097 108.800 0.188 0.000 2.866 163 G HA2 0.462 4.423 3.960 0.001 0.000 0.289 163 G HA3 0.462 4.423 3.960 0.001 0.000 0.289 163 G C 0.084 175.063 174.900 0.130 0.000 1.396 163 G CA -0.497 44.690 45.100 0.145 0.000 0.848 163 G HN 0.628 nan 8.290 nan 0.000 0.515 164 L N 0.475 121.748 121.223 0.083 0.000 2.137 164 L HA -0.090 4.250 4.340 0.001 0.000 0.213 164 L C 2.844 179.764 176.870 0.084 0.000 1.085 164 L CA 3.272 58.146 54.840 0.056 0.000 0.760 164 L CB -0.475 41.599 42.059 0.026 0.000 0.893 164 L HN 0.646 nan 8.230 nan 0.000 0.434 165 A N -1.071 121.819 122.820 0.117 0.000 1.930 165 A HA -0.187 4.133 4.320 0.001 0.000 0.217 165 A C 1.997 179.720 177.584 0.232 0.000 1.175 165 A CA 1.712 53.857 52.037 0.180 0.000 0.627 165 A CB -0.675 18.422 19.000 0.162 0.000 0.815 165 A HN 0.604 nan 8.150 nan 0.000 0.443 166 D N -0.058 120.475 120.400 0.222 0.000 2.144 166 D HA -0.097 4.544 4.640 0.001 0.000 0.200 166 D C 1.999 178.468 176.300 0.282 0.000 0.978 166 D CA 1.435 55.586 54.000 0.251 0.000 0.833 166 D CB -0.259 40.721 40.800 0.299 0.000 0.961 166 D HN 0.242 nan 8.370 nan 0.000 0.470 167 V N 1.162 121.199 119.914 0.205 0.000 2.392 167 V HA -0.256 3.865 4.120 0.001 0.000 0.249 167 V C 2.639 178.718 176.094 -0.025 0.000 1.059 167 V CA 1.286 63.612 62.300 0.043 0.000 1.051 167 V CB -0.400 31.394 31.823 -0.048 0.000 0.658 167 V HN 0.317 nan 8.190 nan 0.000 0.455 168 C N -1.217 118.090 119.300 0.011 0.000 2.492 168 C HA 0.062 4.522 4.460 0.001 0.000 0.279 168 C C 2.533 177.487 174.990 -0.060 0.000 1.335 168 C CA 0.267 59.263 59.018 -0.037 0.000 1.734 168 C CB -0.638 27.104 27.740 0.003 0.000 2.027 168 C HN 0.561 nan 8.230 nan 0.000 0.496 169 L N 1.069 122.275 121.223 -0.027 0.000 2.012 169 L HA -0.094 4.246 4.340 0.001 0.000 0.210 169 L C 2.134 178.964 176.870 -0.066 0.000 1.073 169 L CA 1.984 56.749 54.840 -0.124 0.000 0.748 169 L CB -0.778 41.218 42.059 -0.105 0.000 0.891 169 L HN 0.157 nan 8.230 nan 0.000 0.431 170 I N -0.067 120.490 120.570 -0.023 0.000 2.179 170 I HA -0.169 4.001 4.170 0.001 0.000 0.242 170 I C -0.470 175.608 176.117 -0.065 0.000 1.088 170 I CA 1.612 62.899 61.300 -0.021 0.000 1.357 170 I CB -1.758 36.278 38.000 0.060 0.000 1.051 170 I HN 0.217 nan 8.210 nan 0.000 0.409 171 P HA -0.169 nan 4.420 nan 0.000 0.218 171 P C 1.676 179.074 177.300 0.165 0.000 1.149 171 P CA 1.089 64.102 63.100 -0.145 0.000 0.817 171 P CB 0.055 31.587 31.700 -0.279 0.000 0.785 172 Q N -0.048 119.796 119.800 0.073 0.000 2.050 172 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 172 Q C 1.962 178.101 176.000 0.231 0.000 0.980 172 Q CA 1.623 57.501 55.803 0.125 0.000 0.840 172 Q CB -1.353 27.389 28.738 0.006 0.000 0.898 172 Q HN -0.014 nan 8.270 nan 0.000 0.424 173 V N 0.283 120.298 119.914 0.168 0.000 2.515 173 V HA -0.238 3.883 4.120 0.001 0.000 0.250 173 V C 1.927 178.125 176.094 0.173 0.000 1.058 173 V CA 1.873 64.216 62.300 0.071 0.000 1.064 173 V CB -0.770 31.036 31.823 -0.028 0.000 0.675 173 V HN 0.511 nan 8.190 nan 0.000 0.461 174 Y N 1.654 122.065 120.300 0.186 0.000 2.165 174 Y HA -0.268 4.283 4.550 0.001 0.000 0.286 174 Y C 2.460 178.524 175.900 0.274 0.000 1.155 174 Y CA 2.170 60.433 58.100 0.272 0.000 1.164 174 Y CB -0.231 38.436 38.460 0.344 0.000 0.978 174 Y HN 0.278 nan 8.280 nan 0.000 0.513 175 N N 0.461 119.385 118.700 0.374 0.000 2.188 175 N HA -0.136 4.604 4.740 0.001 0.000 0.184 175 N C 1.957 177.693 175.510 0.376 0.000 1.018 175 N CA 1.321 54.609 53.050 0.396 0.000 0.858 175 N CB -0.685 38.100 38.487 0.498 0.000 0.989 175 N HN 0.549 nan 8.380 nan 0.000 0.426 176 A N 0.779 123.743 122.820 0.241 0.000 1.908 176 A HA -0.181 4.139 4.320 0.001 0.000 0.218 176 A C 1.880 179.531 177.584 0.111 0.000 1.181 176 A CA 1.341 53.477 52.037 0.164 0.000 0.627 176 A CB -0.695 18.330 19.000 0.042 0.000 0.818 176 A HN 0.348 nan 8.150 nan 0.000 0.445 177 H N -0.953 118.177 119.070 0.100 0.000 2.363 177 H HA -0.049 4.507 4.556 0.000 0.000 0.301 177 H C 2.216 177.423 175.328 -0.201 0.000 1.074 177 H CA 1.528 57.570 56.048 -0.010 0.000 1.354 177 H CB -0.338 29.407 29.762 -0.030 0.000 1.397 177 H HN 0.580 nan 8.280 nan 0.000 0.516 178 R N 0.511 120.899 120.500 -0.186 0.000 2.103 178 R HA -0.158 4.182 4.340 0.001 0.000 0.242 178 R C 0.903 176.796 176.300 -0.679 0.000 1.142 178 R CA 1.484 57.312 56.100 -0.453 0.000 0.960 178 R CB -0.264 29.736 30.300 -0.500 0.000 0.858 178 R HN 0.127 nan 8.270 nan 0.000 0.439 179 F N 0.284 120.059 119.950 -0.292 0.000 2.663 179 F HA 0.185 4.712 4.527 0.000 0.000 0.299 179 F C -0.144 175.691 175.800 0.060 0.000 1.143 179 F CA 0.202 58.089 58.000 -0.188 0.000 1.387 179 F CB -0.127 38.719 39.000 -0.256 0.000 1.019 179 F HN 0.206 nan 8.300 nan 0.000 0.523 180 H N -2.427 116.806 119.070 0.273 0.000 2.839 180 H HA -0.272 4.285 4.556 0.000 0.000 0.298 180 H C 0.069 175.574 175.328 0.295 0.000 1.224 180 H CA 0.246 56.451 56.048 0.261 0.000 1.144 180 H CB -2.201 27.692 29.762 0.218 0.000 1.372 180 H HN 0.343 nan 8.280 nan 0.000 0.408 181 F N 1.600 121.600 119.950 0.084 0.000 2.412 181 F HA 0.312 4.840 4.527 0.000 0.000 0.348 181 F C 0.798 176.627 175.800 0.048 0.000 1.102 181 F CA -0.680 57.268 58.000 -0.087 0.000 1.196 181 F CB 0.713 39.585 39.000 -0.213 0.000 1.144 181 F HN 0.208 nan 8.300 nan 0.000 0.541 185 S N -0.178 115.252 115.700 -0.450 0.000 2.555 185 S HA 0.057 4.528 4.470 0.001 0.000 0.230 185 S C -0.032 174.182 174.600 -0.644 0.000 0.978 185 S CA 0.841 58.650 58.200 -0.653 0.000 0.934 185 S CB -0.438 62.186 63.200 -0.959 0.000 0.766 185 S HN 0.571 nan 8.310 nan 0.000 0.533 186 Y N 0.054 120.364 120.300 0.016 0.000 2.553 186 Y HA 0.362 4.912 4.550 0.000 0.000 0.369 186 Y C -2.242 173.658 175.900 0.001 0.000 0.964 186 Y CA -3.076 55.030 58.100 0.009 0.000 1.156 186 Y CB -0.095 38.333 38.460 -0.053 0.000 1.218 186 Y HN 0.060 nan 8.280 nan 0.000 0.630 187 P HA -0.212 nan 4.420 nan 0.000 0.214 187 P C 1.552 178.902 177.300 0.084 0.000 1.163 187 P CA 1.837 64.979 63.100 0.069 0.000 0.889 187 P CB 0.490 32.218 31.700 0.046 0.000 0.790 188 I N -1.396 119.236 120.570 0.105 0.000 2.142 188 I HA -0.221 3.949 4.170 0.001 0.000 0.240 188 I C 2.456 178.635 176.117 0.104 0.000 1.078 188 I CA 1.405 62.765 61.300 0.099 0.000 1.343 188 I CB -0.754 37.314 38.000 0.113 0.000 1.046 188 I HN -0.150 nan 8.210 nan 0.000 0.405 189 I N 1.143 121.787 120.570 0.123 0.000 2.151 189 I HA -0.353 3.818 4.170 0.001 0.000 0.243 189 I C 2.363 178.499 176.117 0.032 0.000 1.080 189 I CA 1.524 62.861 61.300 0.062 0.000 1.339 189 I CB -0.592 37.380 38.000 -0.048 0.000 1.039 189 I HN 0.332 nan 8.210 nan 0.000 0.409 190 N N 0.875 119.605 118.700 0.051 0.000 2.061 190 N HA -0.214 4.527 4.740 0.001 0.000 0.193 190 N C 1.706 177.252 175.510 0.059 0.000 1.030 190 N CA 1.598 54.683 53.050 0.058 0.000 0.856 190 N CB -0.431 38.099 38.487 0.072 0.000 1.023 190 N HN 0.481 nan 8.380 nan 0.000 0.424 191 E N 0.529 120.763 120.200 0.057 0.000 2.085 191 E HA -0.108 4.242 4.350 0.001 0.000 0.194 191 E C 2.107 178.749 176.600 0.071 0.000 0.994 191 E CA 0.747 57.180 56.400 0.055 0.000 0.801 191 E CB -0.164 29.558 29.700 0.036 0.000 0.743 191 E HN 0.369 nan 8.360 nan 0.000 0.453 192 I N 1.424 122.033 120.570 0.065 0.000 2.179 192 I HA -0.281 3.889 4.170 0.001 0.000 0.242 192 I C 2.448 178.595 176.117 0.050 0.000 1.088 192 I CA 1.179 62.524 61.300 0.076 0.000 1.357 192 I CB -0.350 37.697 38.000 0.078 0.000 1.051 192 I HN 0.131 nan 8.210 nan 0.000 0.409 193 N N 1.153 119.869 118.700 0.026 0.000 2.043 193 N HA -0.291 4.449 4.740 0.001 0.000 0.193 193 N C 1.834 177.342 175.510 -0.002 0.000 1.037 193 N CA 1.988 55.037 53.050 -0.002 0.000 0.851 193 N CB -0.171 38.337 38.487 0.035 0.000 1.027 193 N HN 0.328 nan 8.380 nan 0.000 0.422 194 E N -1.264 118.961 120.200 0.041 0.000 2.049 194 E HA -0.322 4.029 4.350 0.001 0.000 0.198 194 E C 1.963 178.576 176.600 0.022 0.000 1.007 194 E CA 1.489 57.913 56.400 0.040 0.000 0.809 194 E CB -0.466 29.269 29.700 0.058 0.000 0.749 194 E HN 0.590 nan 8.360 nan 0.000 0.450 195 Y N 0.827 121.089 120.300 -0.065 0.000 2.097 195 Y HA -0.297 4.254 4.550 0.001 0.000 0.282 195 Y C 2.380 178.188 175.900 -0.152 0.000 1.152 195 Y CA 1.861 59.911 58.100 -0.082 0.000 1.136 195 Y CB -0.713 37.706 38.460 -0.069 0.000 0.975 195 Y HN 0.228 nan 8.280 nan 0.000 0.498 196 C N 0.399 119.481 119.300 -0.363 0.000 2.413 196 C HA -0.183 4.277 4.460 0.001 0.000 0.277 196 C C 2.814 177.432 174.990 -0.620 0.000 1.265 196 C CA 1.143 59.677 59.018 -0.806 0.000 1.752 196 C CB -1.532 25.439 27.740 -1.282 0.000 1.998 196 C HN 0.609 nan 8.230 nan 0.000 0.489 197 L N 1.130 122.168 121.223 -0.308 0.000 2.265 197 L HA -0.113 4.227 4.340 0.001 0.000 0.215 197 L C 2.638 179.491 176.870 -0.029 0.000 1.117 197 L CA 1.913 56.720 54.840 -0.054 0.000 0.782 197 L CB -0.970 41.110 42.059 0.035 0.000 0.914 197 L HN 0.587 nan 8.230 nan 0.000 0.441 198 T N -2.583 111.875 114.554 -0.161 0.000 3.160 198 T HA 0.085 4.435 4.350 0.001 0.000 0.257 198 T C 0.703 175.314 174.700 -0.149 0.000 1.147 198 T CA 0.016 62.024 62.100 -0.153 0.000 1.064 198 T CB -0.334 68.423 68.868 -0.185 0.000 0.949 198 T HN 0.097 nan 8.240 nan 0.000 0.526 199 L N 1.397 122.543 121.223 -0.128 0.000 2.292 199 L HA 0.364 4.704 4.340 0.001 0.000 0.284 199 L C -1.539 175.423 176.870 0.154 0.000 1.065 199 L CA -2.631 52.204 54.840 -0.007 0.000 0.806 199 L CB 1.464 43.541 42.059 0.030 0.000 1.175 199 L HN -0.151 nan 8.230 nan 0.000 0.431 200 P HA -0.220 nan 4.420 nan 0.000 0.216 200 P C 1.334 178.744 177.300 0.184 0.000 1.150 200 P CA 1.502 64.692 63.100 0.151 0.000 0.843 200 P CB 0.285 32.036 31.700 0.085 0.000 0.787 201 A N -1.531 121.385 122.820 0.159 0.000 1.877 201 A HA -0.182 4.138 4.320 0.001 0.000 0.216 201 A C 2.000 179.613 177.584 0.049 0.000 1.186 201 A CA 1.509 53.589 52.037 0.071 0.000 0.620 201 A CB -1.710 17.292 19.000 0.003 0.000 0.822 201 A HN 0.072 nan 8.150 nan 0.000 0.443 202 F N -0.861 119.145 119.950 0.092 0.000 2.084 202 F HA -0.122 4.405 4.527 0.000 0.000 0.296 202 F C 2.472 178.375 175.800 0.171 0.000 1.111 202 F CA 1.704 59.784 58.000 0.133 0.000 1.224 202 F CB -0.772 38.281 39.000 0.088 0.000 0.991 202 F HN 0.453 nan 8.300 nan 0.000 0.471 203 H N 0.630 119.860 119.070 0.266 0.000 2.289 203 H HA -0.185 4.372 4.556 0.001 0.000 0.296 203 H C 1.326 176.707 175.328 0.089 0.000 1.091 203 H CA 2.143 58.281 56.048 0.150 0.000 1.274 203 H CB -0.373 29.443 29.762 0.090 0.000 1.364 203 H HN 0.162 nan 8.280 nan 0.000 0.490 204 D N 0.352 120.782 120.400 0.050 0.000 2.309 204 D HA -0.049 4.591 4.640 0.001 0.000 0.212 204 D C 1.894 178.146 176.300 -0.079 0.000 0.968 204 D CA 0.975 54.947 54.000 -0.046 0.000 0.882 204 D CB -0.226 40.610 40.800 0.061 0.000 0.918 204 D HN 0.510 nan 8.370 nan 0.000 0.503 205 A N 0.339 123.146 122.820 -0.022 0.000 2.147 205 A HA 0.431 4.751 4.320 0.001 0.000 0.211 205 A C 1.349 178.751 177.584 -0.303 0.000 1.160 205 A CA 0.345 52.365 52.037 -0.028 0.000 0.781 205 A CB -0.060 19.008 19.000 0.114 0.000 0.842 205 A HN 0.174 nan 8.150 nan 0.000 0.475 206 A N 0.724 123.348 122.820 -0.327 0.000 2.520 206 A HA 0.399 4.720 4.320 0.001 0.000 0.235 206 A C -0.918 176.320 177.584 -0.577 0.000 1.065 206 A CA -0.479 51.164 52.037 -0.657 0.000 0.764 206 A CB -0.141 18.713 19.000 -0.243 0.000 1.002 206 A HN 0.198 nan 8.150 nan 0.000 0.502 207 P HA -0.097 nan 4.420 nan 0.000 0.215 207 P C 0.113 177.360 177.300 -0.088 0.000 1.157 207 P CA 1.353 64.297 63.100 -0.260 0.000 0.868 207 P CB 0.140 31.731 31.700 -0.182 0.000 0.788 208 E N 0.000 120.139 120.200 -0.102 0.000 2.725 208 E HA 0.000 4.350 4.350 0.001 0.000 0.291 208 E CA 0.000 56.332 56.400 -0.113 0.000 0.976 208 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 208 E HN 0.000 nan 8.360 nan 0.000 0.440