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 3bbn_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKLRLKRCG RKQRAVYRIV AIDVRSRREG RDLQKVGFYD PIKSQTYLNV DATA SEQUENCE PAILDFLEKG AQPTETVYDI LKRAEVFKEF 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 V N 3.179 123.106 119.914 0.022 0.000 2.630 2 V HA 0.959 5.078 4.120 -0.000 0.000 0.305 2 V C -1.213 174.930 176.094 0.082 0.000 1.046 2 V CA -0.248 62.095 62.300 0.072 0.000 0.934 2 V CB 1.633 33.518 31.823 0.102 0.000 1.003 2 V HN 0.878 nan 8.190 nan 0.000 0.451 3 K N 5.514 125.977 120.400 0.105 0.000 2.499 3 K HA 0.532 4.852 4.320 -0.000 0.000 0.277 3 K C -2.331 174.305 176.600 0.059 0.000 1.025 3 K CA -0.754 55.573 56.287 0.068 0.000 0.900 3 K CB 1.722 34.234 32.500 0.021 0.000 1.494 3 K HN 0.424 nan 8.250 nan 0.000 0.442 4 L N 2.119 123.340 121.223 -0.002 0.000 2.341 4 L HA 0.600 4.940 4.340 -0.000 0.000 0.278 4 L C 0.697 177.530 176.870 -0.062 0.000 1.005 4 L CA -0.358 54.455 54.840 -0.046 0.000 0.818 4 L CB 1.189 43.200 42.059 -0.079 0.000 1.259 4 L HN 0.986 nan 8.230 nan 0.000 0.418 5 R N 3.745 124.220 120.500 -0.042 0.000 4.066 5 R HA 0.738 5.078 4.340 -0.000 0.000 0.183 5 R C -1.615 174.688 176.300 0.005 0.000 0.838 5 R CA -0.786 55.298 56.100 -0.026 0.000 0.615 5 R CB 1.122 31.413 30.300 -0.016 0.000 1.595 5 R HN 0.284 nan 8.270 nan 0.000 0.355 6 L N -0.377 120.859 121.223 0.021 0.000 2.545 6 L HA 0.634 4.974 4.340 -0.000 0.000 0.258 6 L C -1.140 175.797 176.870 0.110 0.000 0.942 6 L CA -1.084 53.797 54.840 0.069 0.000 0.855 6 L CB 1.877 43.985 42.059 0.081 0.000 1.374 6 L HN 0.667 nan 8.230 nan 0.000 0.411 7 K N 1.304 121.773 120.400 0.114 0.000 2.632 7 K HA 0.717 5.037 4.320 -0.000 0.000 0.267 7 K C -0.566 176.109 176.600 0.126 0.000 1.028 7 K CA -0.926 55.418 56.287 0.096 0.000 1.045 7 K CB 1.253 33.766 32.500 0.021 0.000 1.400 7 K HN 0.520 nan 8.250 nan 0.000 0.522 8 R N 0.045 120.556 120.500 0.018 0.000 2.513 8 R HA 0.250 4.590 4.340 -0.000 0.000 0.301 8 R C 0.077 176.313 176.300 -0.107 0.000 0.968 8 R CA -0.478 55.571 56.100 -0.085 0.000 0.872 8 R CB 1.174 31.419 30.300 -0.092 0.000 1.177 8 R HN 0.915 nan 8.270 nan 0.000 0.444 9 C N -0.772 118.435 119.300 -0.154 0.000 2.854 9 C HA 0.414 4.874 4.460 -0.000 0.000 0.524 9 C C 1.136 176.044 174.990 -0.136 0.000 1.332 9 C CA -0.220 58.717 59.018 -0.135 0.000 2.553 9 C CB -0.349 27.298 27.740 -0.155 0.000 3.360 9 C HN 0.770 nan 8.230 nan 0.000 0.541 10 G N 2.397 111.092 108.800 -0.174 0.000 2.338 10 G HA2 0.565 4.525 3.960 -0.000 0.000 0.295 10 G HA3 0.565 4.525 3.960 -0.000 0.000 0.295 10 G C -0.152 174.650 174.900 -0.162 0.000 1.132 10 G CA -0.276 44.731 45.100 -0.156 0.000 0.922 10 G HN 0.575 nan 8.290 nan 0.000 0.427 11 R N 1.935 122.366 120.500 -0.115 0.000 2.541 11 R HA 0.459 4.799 4.340 -0.000 0.000 0.263 11 R C 0.391 176.637 176.300 -0.089 0.000 1.112 11 R CA -0.740 55.301 56.100 -0.099 0.000 1.170 11 R CB 0.640 30.898 30.300 -0.071 0.000 1.167 11 R HN 0.464 nan 8.270 nan 0.000 0.582 12 K N 0.103 120.460 120.400 -0.072 0.000 1.860 12 K HA -0.317 4.003 4.320 -0.000 0.000 0.320 12 K C 1.205 177.766 176.600 -0.064 0.000 1.716 12 K CA 1.570 57.822 56.287 -0.057 0.000 0.609 12 K CB -1.040 31.433 32.500 -0.045 0.000 0.915 12 K HN 0.706 nan 8.250 nan 0.000 0.766 13 Q N 1.687 121.457 119.800 -0.050 0.000 2.170 13 Q HA -0.041 4.299 4.340 -0.000 0.000 0.203 13 Q C 0.327 176.290 176.000 -0.062 0.000 0.976 13 Q CA 1.717 57.493 55.803 -0.045 0.000 0.858 13 Q CB 0.088 28.809 28.738 -0.029 0.000 0.907 13 Q HN 0.286 nan 8.270 nan 0.000 0.433 14 R N 0.701 121.157 120.500 -0.073 0.000 2.419 14 R HA 0.409 4.749 4.340 -0.000 0.000 0.305 14 R C -0.902 175.307 176.300 -0.150 0.000 1.242 14 R CA 0.185 56.232 56.100 -0.087 0.000 1.105 14 R CB 0.450 30.710 30.300 -0.066 0.000 1.116 14 R HN 0.080 nan 8.270 nan 0.000 0.523 15 A N 3.287 125.983 122.820 -0.207 0.000 2.478 15 A HA 0.225 4.545 4.320 -0.000 0.000 0.327 15 A C 1.205 178.536 177.584 -0.422 0.000 1.431 15 A CA -0.654 51.127 52.037 -0.426 0.000 1.014 15 A CB 0.451 19.113 19.000 -0.562 0.000 1.143 15 A HN 0.542 nan 8.150 nan 0.000 0.532 16 V N 1.841 121.564 119.914 -0.317 0.000 2.453 16 V HA -0.109 4.011 4.120 -0.000 0.000 0.247 16 V C 0.314 176.372 176.094 -0.061 0.000 1.048 16 V CA 0.834 63.047 62.300 -0.144 0.000 1.049 16 V CB -1.636 30.124 31.823 -0.105 0.000 0.672 16 V HN 0.808 nan 8.190 nan 0.000 0.457 17 Y N -0.367 119.856 120.300 -0.128 0.000 2.585 17 Y HA -0.162 4.388 4.550 -0.000 0.000 0.029 17 Y C 0.864 176.670 175.900 -0.157 0.000 1.781 17 Y CA -0.351 57.679 58.100 -0.116 0.000 1.362 17 Y CB -0.479 37.908 38.460 -0.122 0.000 2.012 17 Y HN 0.212 nan 8.280 nan 0.000 0.266 18 R N 2.799 123.291 120.500 -0.014 0.000 2.584 18 R HA 0.508 4.848 4.340 -0.000 0.000 0.253 18 R C 0.957 177.259 176.300 0.003 0.000 1.251 18 R CA -0.354 55.648 56.100 -0.164 0.000 1.129 18 R CB 0.239 30.454 30.300 -0.142 0.000 1.239 18 R HN 0.688 nan 8.270 nan 0.000 0.595 19 I N -1.715 118.840 120.570 -0.025 0.000 3.432 19 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 19 I C 0.209 176.326 176.117 0.000 0.000 1.127 19 I CA -0.462 60.871 61.300 0.054 0.000 0.962 19 I CB 0.467 38.495 38.000 0.046 0.000 1.550 19 I HN 0.160 nan 8.210 nan 0.000 0.736 20 V N 0.564 120.453 119.914 -0.041 0.000 3.048 20 V HA 0.790 4.910 4.120 -0.000 0.000 0.303 20 V C -1.002 174.969 176.094 -0.206 0.000 1.214 20 V CA 0.212 62.460 62.300 -0.087 0.000 0.984 20 V CB 1.812 33.601 31.823 -0.057 0.000 1.054 20 V HN 1.527 nan 8.190 nan 0.000 0.430 21 A N 6.395 129.109 122.820 -0.177 0.000 1.709 21 A HA 0.438 4.758 4.320 -0.000 0.000 0.237 21 A C -1.211 176.362 177.584 -0.018 0.000 2.004 21 A CA 0.258 52.156 52.037 -0.232 0.000 1.949 21 A CB -0.731 18.015 19.000 -0.424 0.000 0.570 21 A HN 1.400 nan 8.150 nan 0.000 0.908 22 I N 0.537 121.126 120.570 0.031 0.000 2.969 22 I HA 0.550 4.720 4.170 -0.000 0.000 0.307 22 I C -1.236 174.919 176.117 0.064 0.000 1.149 22 I CA -0.795 60.532 61.300 0.045 0.000 1.008 22 I CB 1.887 39.896 38.000 0.016 0.000 1.232 22 I HN 0.433 nan 8.210 nan 0.000 0.435 23 D N 4.046 124.476 120.400 0.051 0.000 2.312 23 D HA 0.183 4.823 4.640 -0.000 0.000 0.248 23 D C 1.030 177.348 176.300 0.029 0.000 1.086 23 D CA -0.277 53.748 54.000 0.042 0.000 0.948 23 D CB 2.075 42.896 40.800 0.033 0.000 1.162 23 D HN 0.330 nan 8.370 nan 0.000 0.446 24 V N 1.029 120.957 119.914 0.024 0.000 2.719 24 V HA -0.175 3.945 4.120 -0.000 0.000 0.252 24 V C 1.881 177.984 176.094 0.015 0.000 1.065 24 V CA 1.170 63.480 62.300 0.018 0.000 1.086 24 V CB -0.855 30.977 31.823 0.015 0.000 0.700 24 V HN 0.487 nan 8.190 nan 0.000 0.467 25 R N 0.547 121.056 120.500 0.014 0.000 2.319 25 R HA 0.244 4.584 4.340 -0.000 0.000 0.204 25 R C 0.982 177.288 176.300 0.011 0.000 0.954 25 R CA 0.228 56.335 56.100 0.011 0.000 1.066 25 R CB -0.352 29.954 30.300 0.010 0.000 0.991 25 R HN 0.430 nan 8.270 nan 0.000 0.486 26 S N -0.152 115.556 115.700 0.013 0.000 2.561 26 S HA 0.367 4.837 4.470 -0.000 0.000 0.282 26 S C 0.015 174.621 174.600 0.010 0.000 1.123 26 S CA -0.868 57.339 58.200 0.011 0.000 1.011 26 S CB 0.795 64.003 63.200 0.013 0.000 1.244 26 S HN 0.112 nan 8.310 nan 0.000 0.503 27 R N 0.380 120.884 120.500 0.008 0.000 2.541 27 R HA 0.371 4.711 4.340 -0.000 0.000 0.254 27 R C 1.244 177.550 176.300 0.010 0.000 1.130 27 R CA -0.557 55.547 56.100 0.007 0.000 1.152 27 R CB 0.365 30.667 30.300 0.003 0.000 1.222 27 R HN 0.478 nan 8.270 nan 0.000 0.579 28 R N 0.877 121.384 120.500 0.011 0.000 2.093 28 R HA -0.025 4.315 4.340 -0.000 0.000 0.224 28 R C 0.235 176.544 176.300 0.015 0.000 1.101 28 R CA 1.082 57.193 56.100 0.017 0.000 0.979 28 R CB -0.019 30.293 30.300 0.020 0.000 0.877 28 R HN 0.582 nan 8.270 nan 0.000 0.441 29 E N 0.501 120.703 120.200 0.004 0.000 3.132 29 E HA 0.401 4.751 4.350 -0.000 0.000 0.241 29 E C -0.278 176.315 176.600 -0.011 0.000 1.196 29 E CA -0.339 56.058 56.400 -0.006 0.000 0.869 29 E CB 0.977 30.668 29.700 -0.015 0.000 1.387 29 E HN 0.124 nan 8.360 nan 0.000 0.393 30 G N 1.355 110.151 108.800 -0.008 0.000 3.359 30 G HA2 0.281 4.241 3.960 -0.000 0.000 0.187 30 G HA3 0.281 4.241 3.960 -0.000 0.000 0.187 30 G C -0.566 174.328 174.900 -0.010 0.000 1.294 30 G CA -0.798 44.297 45.100 -0.008 0.000 0.769 30 G HN 0.245 nan 8.290 nan 0.000 0.733 31 R N 0.878 121.376 120.500 -0.004 0.000 2.340 31 R HA 0.422 4.762 4.340 -0.000 0.000 0.300 31 R C -1.615 174.684 176.300 -0.002 0.000 1.069 31 R CA -0.134 55.964 56.100 -0.003 0.000 0.984 31 R CB 0.726 31.027 30.300 0.003 0.000 1.003 31 R HN 0.360 nan 8.270 nan 0.000 0.459 32 D N 3.887 124.283 120.400 -0.007 0.000 2.593 32 D HA 0.105 4.745 4.640 -0.000 0.000 0.251 32 D C 1.223 177.519 176.300 -0.007 0.000 1.140 32 D CA -0.621 53.371 54.000 -0.013 0.000 0.855 32 D CB 1.344 42.126 40.800 -0.030 0.000 1.267 32 D HN 0.346 nan 8.370 nan 0.000 0.532 33 L N 0.756 121.984 121.223 0.009 0.000 2.131 33 L HA 0.252 4.592 4.340 -0.000 0.000 0.206 33 L C 0.207 177.084 176.870 0.010 0.000 1.087 33 L CA 1.195 56.050 54.840 0.024 0.000 0.767 33 L CB -1.048 41.048 42.059 0.062 0.000 0.917 33 L HN 0.347 nan 8.230 nan 0.000 0.441 34 Q N 0.402 120.184 119.800 -0.029 0.000 2.421 34 Q HA 0.525 4.865 4.340 -0.000 0.000 0.280 34 Q C -1.017 174.918 176.000 -0.108 0.000 1.085 34 Q CA -0.440 55.327 55.803 -0.061 0.000 0.807 34 Q CB 3.342 32.041 28.738 -0.064 0.000 1.405 34 Q HN 0.239 nan 8.270 nan 0.000 0.419 35 K N 0.294 120.646 120.400 -0.080 0.000 2.156 35 K HA 0.610 4.930 4.320 -0.000 0.000 0.250 35 K C -0.035 176.520 176.600 -0.074 0.000 0.955 35 K CA -0.390 55.858 56.287 -0.066 0.000 0.855 35 K CB 2.265 34.748 32.500 -0.028 0.000 1.101 35 K HN 0.333 nan 8.250 nan 0.000 0.434 36 V N -0.038 119.851 119.914 -0.041 0.000 5.259 36 V HA 0.584 4.704 4.120 -0.000 0.000 0.124 36 V C -0.633 175.487 176.094 0.043 0.000 0.982 36 V CA 0.563 62.846 62.300 -0.028 0.000 1.320 36 V CB 1.349 33.127 31.823 -0.076 0.000 2.066 36 V HN 0.906 nan 8.190 nan 0.000 0.512 37 G N -0.122 108.752 108.800 0.123 0.000 2.601 37 G HA2 0.583 4.543 3.960 -0.000 0.000 0.291 37 G HA3 0.583 4.543 3.960 -0.000 0.000 0.291 37 G C -1.653 173.471 174.900 0.373 0.000 1.456 37 G CA 0.018 45.257 45.100 0.232 0.000 0.804 37 G HN 1.096 nan 8.290 nan 0.000 0.499 38 F N -0.941 119.156 119.950 0.245 0.000 2.790 38 F HA 0.925 5.452 4.527 -0.000 0.000 0.337 38 F C -1.166 174.795 175.800 0.269 0.000 1.163 38 F CA -2.241 55.900 58.000 0.236 0.000 0.997 38 F CB 1.375 40.480 39.000 0.175 0.000 1.437 38 F HN 0.848 nan 8.300 nan 0.000 0.512 39 Y N -0.548 119.849 120.300 0.162 0.000 2.524 39 Y HA 0.702 5.252 4.550 -0.000 0.000 0.347 39 Y C -2.061 173.930 175.900 0.152 0.000 1.005 39 Y CA -1.788 56.307 58.100 -0.008 0.000 1.025 39 Y CB 1.579 40.035 38.460 -0.007 0.000 1.275 39 Y HN 0.739 nan 8.280 nan 0.000 0.460 40 D N 4.486 124.853 120.400 -0.055 0.000 2.303 40 D HA 0.476 5.116 4.640 -0.000 0.000 0.236 40 D C -2.045 174.218 176.300 -0.062 0.000 1.068 40 D CA -2.293 51.662 54.000 -0.075 0.000 0.830 40 D CB 2.167 42.955 40.800 -0.019 0.000 1.109 40 D HN 0.382 nan 8.370 nan 0.000 0.496 41 P HA -0.086 nan 4.420 nan 0.000 0.213 41 P C 0.365 177.697 177.300 0.053 0.000 1.170 41 P CA 1.158 64.271 63.100 0.022 0.000 0.902 41 P CB 0.137 31.854 31.700 0.029 0.000 0.789 42 I N -2.080 118.502 120.570 0.021 0.000 3.764 42 I HA 0.232 4.402 4.170 -0.000 0.000 0.336 42 I C 0.632 176.754 176.117 0.008 0.000 1.465 42 I CA -0.026 61.285 61.300 0.018 0.000 1.221 42 I CB -0.664 37.342 38.000 0.009 0.000 1.348 42 I HN -0.083 nan 8.210 nan 0.000 0.432 43 K N -0.223 120.183 120.400 0.009 0.000 2.578 43 K HA 0.412 4.732 4.320 -0.000 0.000 0.287 43 K C 0.052 176.646 176.600 -0.011 0.000 1.010 43 K CA -0.554 55.728 56.287 -0.009 0.000 0.889 43 K CB 2.072 34.556 32.500 -0.028 0.000 1.514 43 K HN -0.148 nan 8.250 nan 0.000 0.424 44 S N 0.446 116.126 115.700 -0.033 0.000 2.605 44 S HA 0.017 4.487 4.470 -0.000 0.000 0.217 44 S C 0.036 174.581 174.600 -0.091 0.000 0.958 44 S CA -0.024 58.150 58.200 -0.042 0.000 0.919 44 S CB 0.075 63.253 63.200 -0.037 0.000 0.780 44 S HN 0.378 nan 8.310 nan 0.000 0.507 45 Q N 3.099 122.815 119.800 -0.141 0.000 2.324 45 Q HA 0.132 4.472 4.340 -0.000 0.000 0.257 45 Q C -0.863 174.944 176.000 -0.323 0.000 1.080 45 Q CA 0.117 55.737 55.803 -0.305 0.000 0.907 45 Q CB 0.064 28.577 28.738 -0.374 0.000 1.274 45 Q HN 0.287 nan 8.270 nan 0.000 0.434 46 T N 1.736 116.102 114.554 -0.315 0.000 2.930 46 T HA 0.300 4.650 4.350 -0.000 0.000 0.313 46 T C -0.324 174.270 174.700 -0.176 0.000 1.019 46 T CA -0.655 61.334 62.100 -0.185 0.000 1.004 46 T CB 0.434 69.264 68.868 -0.064 0.000 0.987 46 T HN 0.365 nan 8.240 nan 0.000 0.456 47 Y N 2.665 122.880 120.300 -0.141 0.000 2.475 47 Y HA 0.490 5.040 4.550 -0.000 0.000 0.247 47 Y C 1.383 177.245 175.900 -0.063 0.000 1.023 47 Y CA -0.999 57.022 58.100 -0.132 0.000 1.058 47 Y CB -0.575 37.753 38.460 -0.221 0.000 1.033 47 Y HN 0.708 nan 8.280 nan 0.000 0.472 48 L N 2.080 123.402 121.223 0.165 0.000 3.177 48 L HA -0.273 4.067 4.340 -0.000 0.000 0.640 48 L C -0.673 176.231 176.870 0.057 0.000 1.018 48 L CA 0.126 55.018 54.840 0.087 0.000 1.288 48 L CB -0.682 41.407 42.059 0.050 0.000 1.594 48 L HN 0.496 nan 8.230 nan 0.000 0.796 49 N N 2.551 121.272 118.700 0.035 0.000 2.431 49 N HA 0.182 4.922 4.740 -0.000 0.000 0.265 49 N C 0.864 176.384 175.510 0.018 0.000 1.184 49 N CA 0.586 53.642 53.050 0.010 0.000 0.943 49 N CB 1.434 39.912 38.487 -0.015 0.000 1.080 49 N HN 0.431 nan 8.380 nan 0.000 0.477 50 V N 5.840 125.769 119.914 0.026 0.000 2.548 50 V HA 0.044 4.164 4.120 -0.000 0.000 0.249 50 V C -1.192 174.926 176.094 0.040 0.000 1.055 50 V CA 1.135 63.458 62.300 0.037 0.000 1.065 50 V CB -0.610 31.241 31.823 0.047 0.000 0.681 50 V HN 0.729 nan 8.190 nan 0.000 0.462 51 P HA 0.076 nan 4.420 nan 0.000 0.229 51 P C 1.379 178.704 177.300 0.041 0.000 1.160 51 P CA 1.284 64.406 63.100 0.037 0.000 0.777 51 P CB -0.062 31.655 31.700 0.027 0.000 0.814 52 A N -0.857 121.981 122.820 0.029 0.000 1.975 52 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 52 A C 1.139 178.752 177.584 0.048 0.000 1.170 52 A CA 0.714 52.767 52.037 0.026 0.000 0.656 52 A CB -0.583 18.406 19.000 -0.017 0.000 0.821 52 A HN 0.015 nan 8.150 nan 0.000 0.449 53 I N -0.085 120.509 120.570 0.040 0.000 2.612 53 I HA 0.151 4.321 4.170 -0.000 0.000 0.295 53 I C 1.483 177.646 176.117 0.075 0.000 1.011 53 I CA -0.001 61.329 61.300 0.051 0.000 1.326 53 I CB 1.392 39.406 38.000 0.023 0.000 1.427 53 I HN 0.326 nan 8.210 nan 0.000 0.537 54 L N 2.597 123.870 121.223 0.083 0.000 4.549 54 L HA -0.330 4.010 4.340 -0.000 0.000 0.390 54 L C 1.169 178.087 176.870 0.080 0.000 0.767 54 L CA 2.031 56.918 54.840 0.078 0.000 2.397 54 L CB -1.042 41.065 42.059 0.080 0.000 1.175 54 L HN 0.803 nan 8.230 nan 0.000 0.633 55 D N -1.206 119.256 120.400 0.103 0.000 2.305 55 D HA -0.028 4.612 4.640 -0.000 0.000 0.206 55 D C 1.715 178.094 176.300 0.132 0.000 0.974 55 D CA 0.868 54.927 54.000 0.099 0.000 0.871 55 D CB 0.058 40.919 40.800 0.102 0.000 0.947 55 D HN 0.449 nan 8.370 nan 0.000 0.516 56 F N -0.082 119.864 119.950 -0.006 0.000 2.582 56 F HA 0.203 4.730 4.527 -0.000 0.000 0.290 56 F C 1.588 177.377 175.800 -0.020 0.000 1.115 56 F CA 0.163 58.156 58.000 -0.012 0.000 1.445 56 F CB 0.331 39.322 39.000 -0.016 0.000 1.126 56 F HN -0.068 nan 8.300 nan 0.000 0.574 57 L N 0.712 122.008 121.223 0.122 0.000 2.395 57 L HA -0.098 4.242 4.340 -0.000 0.000 0.218 57 L C 2.100 178.964 176.870 -0.009 0.000 1.130 57 L CA 1.414 56.279 54.840 0.041 0.000 0.826 57 L CB -1.351 40.730 42.059 0.036 0.000 0.941 57 L HN 0.387 nan 8.230 nan 0.000 0.451 58 E N 1.260 121.450 120.200 -0.017 0.000 2.358 58 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 58 E C 0.547 177.111 176.600 -0.061 0.000 1.010 58 E CA 0.410 56.795 56.400 -0.025 0.000 0.856 58 E CB -0.074 29.620 29.700 -0.010 0.000 0.795 58 E HN 0.407 nan 8.360 nan 0.000 0.504 59 K N 0.331 120.660 120.400 -0.119 0.000 3.045 59 K HA 0.470 4.790 4.320 -0.000 0.000 0.214 59 K C 0.490 176.990 176.600 -0.166 0.000 1.213 59 K CA -0.143 56.054 56.287 -0.149 0.000 1.111 59 K CB 0.559 32.945 32.500 -0.190 0.000 1.454 59 K HN 0.130 nan 8.250 nan 0.000 0.498 60 G N -0.102 108.635 108.800 -0.105 0.000 2.160 60 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.251 60 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.251 60 G C 0.120 174.974 174.900 -0.078 0.000 1.008 60 G CA -0.014 45.037 45.100 -0.082 0.000 0.724 60 G HN 0.825 nan 8.290 nan 0.000 0.514 61 A N -0.084 122.689 122.820 -0.079 0.000 2.301 61 A HA 0.716 5.036 4.320 -0.000 0.000 0.298 61 A C 0.351 177.929 177.584 -0.009 0.000 1.185 61 A CA -0.324 51.702 52.037 -0.019 0.000 0.830 61 A CB 0.652 19.687 19.000 0.058 0.000 1.112 61 A HN 0.285 nan 8.150 nan 0.000 0.508 62 Q N 3.124 122.920 119.800 -0.008 0.000 2.322 62 Q HA 0.297 4.637 4.340 -0.000 0.000 0.256 62 Q C -2.436 173.511 176.000 -0.088 0.000 0.960 62 Q CA -1.870 53.912 55.803 -0.034 0.000 0.934 62 Q CB 1.592 30.320 28.738 -0.016 0.000 1.200 62 Q HN 0.509 nan 8.270 nan 0.000 0.435 63 P HA 0.049 nan 4.420 nan 0.000 0.280 63 P C -0.492 176.583 177.300 -0.374 0.000 1.386 63 P CA -0.191 62.664 63.100 -0.409 0.000 0.899 63 P CB 0.199 31.470 31.700 -0.716 0.000 1.098 64 T N -0.670 113.753 114.554 -0.219 0.000 2.882 64 T HA 0.183 4.533 4.350 -0.000 0.000 0.287 64 T C 1.299 175.977 174.700 -0.037 0.000 0.992 64 T CA -0.472 61.581 62.100 -0.078 0.000 1.076 64 T CB 1.587 70.435 68.868 -0.034 0.000 0.961 64 T HN 0.162 nan 8.240 nan 0.000 0.490 65 E N 1.561 121.811 120.200 0.084 0.000 2.535 65 E HA -0.349 4.001 4.350 -0.000 0.000 0.249 65 E C 2.040 178.683 176.600 0.072 0.000 1.106 65 E CA 3.099 59.568 56.400 0.115 0.000 1.212 65 E CB -0.997 28.742 29.700 0.064 0.000 1.058 65 E HN 0.991 nan 8.360 nan 0.000 0.469 66 T N -2.695 111.864 114.554 0.008 0.000 2.942 66 T HA -0.023 4.327 4.350 -0.000 0.000 0.265 66 T C 1.929 176.604 174.700 -0.042 0.000 1.062 66 T CA 1.023 63.111 62.100 -0.021 0.000 1.139 66 T CB -0.304 68.538 68.868 -0.043 0.000 0.883 66 T HN 0.101 nan 8.240 nan 0.000 0.468 67 V N -0.427 119.444 119.914 -0.072 0.000 2.871 67 V HA 0.189 4.309 4.120 -0.000 0.000 0.256 67 V C 0.583 176.611 176.094 -0.108 0.000 1.082 67 V CA 0.351 62.582 62.300 -0.114 0.000 1.105 67 V CB -0.687 31.034 31.823 -0.170 0.000 0.713 67 V HN 0.440 nan 8.190 nan 0.000 0.473 68 Y N 0.269 120.501 120.300 -0.115 0.000 2.289 68 Y HA 0.356 4.906 4.550 -0.000 0.000 0.332 68 Y C 1.442 177.275 175.900 -0.112 0.000 1.324 68 Y CA -0.334 57.688 58.100 -0.131 0.000 1.478 68 Y CB 0.619 39.009 38.460 -0.118 0.000 1.378 68 Y HN 0.349 nan 8.280 nan 0.000 0.558 69 D N -0.717 119.754 120.400 0.118 0.000 2.719 69 D HA -0.299 4.341 4.640 -0.000 0.000 0.170 69 D C 1.072 177.343 176.300 -0.048 0.000 1.631 69 D CA 1.696 55.703 54.000 0.012 0.000 1.883 69 D CB -1.222 39.567 40.800 -0.017 0.000 1.378 69 D HN 0.416 nan 8.370 nan 0.000 0.448 70 I N 0.015 120.517 120.570 -0.114 0.000 3.419 70 I HA 0.222 4.392 4.170 -0.000 0.000 0.286 70 I C 1.602 177.664 176.117 -0.092 0.000 1.268 70 I CA 0.445 61.617 61.300 -0.213 0.000 1.414 70 I CB 0.165 37.880 38.000 -0.474 0.000 1.074 70 I HN 0.318 nan 8.210 nan 0.000 0.457 71 L N 0.812 122.029 121.223 -0.009 0.000 2.127 71 L HA -0.029 4.311 4.340 -0.000 0.000 0.203 71 L C 2.331 179.272 176.870 0.118 0.000 1.080 71 L CA 1.508 56.378 54.840 0.050 0.000 0.768 71 L CB -0.555 41.540 42.059 0.061 0.000 0.924 71 L HN 0.298 nan 8.230 nan 0.000 0.444 72 K N -1.392 119.095 120.400 0.145 0.000 2.426 72 K HA -0.060 4.260 4.320 -0.000 0.000 0.193 72 K C 2.045 178.679 176.600 0.057 0.000 1.028 72 K CA 0.372 56.754 56.287 0.159 0.000 1.047 72 K CB -0.127 32.498 32.500 0.208 0.000 0.821 72 K HN 0.146 nan 8.250 nan 0.000 0.513 73 R N 0.738 121.248 120.500 0.016 0.000 2.153 73 R HA 0.098 4.438 4.340 -0.000 0.000 0.218 73 R C 0.560 176.851 176.300 -0.014 0.000 1.072 73 R CA 0.676 56.766 56.100 -0.017 0.000 0.990 73 R CB 0.114 30.380 30.300 -0.056 0.000 0.889 73 R HN 0.324 nan 8.270 nan 0.000 0.452 74 A N 0.699 123.519 122.820 -0.001 0.000 2.298 74 A HA 0.136 4.456 4.320 -0.000 0.000 0.302 74 A C 0.519 178.106 177.584 0.005 0.000 1.177 74 A CA -0.486 51.551 52.037 -0.001 0.000 0.912 74 A CB 0.429 19.433 19.000 0.007 0.000 1.331 74 A HN 0.373 nan 8.150 nan 0.000 0.504 75 E N -0.012 120.183 120.200 -0.008 0.000 2.511 75 E HA 0.011 4.360 4.350 -0.000 0.000 0.196 75 E C 0.393 176.990 176.600 -0.005 0.000 1.066 75 E CA 0.240 56.621 56.400 -0.032 0.000 0.871 75 E CB -0.744 28.915 29.700 -0.068 0.000 0.863 75 E HN 0.245 nan 8.360 nan 0.000 0.520 76 V N 1.035 120.981 119.914 0.053 0.000 2.743 76 V HA 0.334 4.454 4.120 -0.000 0.000 0.301 76 V C -0.493 175.736 176.094 0.224 0.000 1.057 76 V CA -0.566 61.805 62.300 0.119 0.000 1.006 76 V CB 0.188 32.081 31.823 0.116 0.000 1.024 76 V HN 0.306 nan 8.190 nan 0.000 0.473 77 F N 4.640 124.627 119.950 0.061 0.000 2.257 77 F HA -0.089 4.438 4.527 -0.000 0.000 0.431 77 F C -0.375 175.456 175.800 0.052 0.000 1.182 77 F CA 1.541 59.586 58.000 0.074 0.000 1.412 77 F CB -0.573 38.487 39.000 0.100 0.000 2.156 77 F HN 0.790 nan 8.300 nan 0.000 0.758 78 K N 2.803 123.061 120.400 -0.235 0.000 2.499 78 K HA 0.341 4.661 4.320 -0.000 0.000 0.284 78 K C -0.757 175.753 176.600 -0.150 0.000 1.039 78 K CA -0.796 55.353 56.287 -0.230 0.000 0.873 78 K CB 1.422 33.870 32.500 -0.086 0.000 1.545 78 K HN 0.341 nan 8.250 nan 0.000 0.402 79 E N 1.445 121.596 120.200 -0.082 0.000 1.972 79 E HA 0.127 4.477 4.350 -0.000 0.000 0.292 79 E C -1.124 175.548 176.600 0.120 0.000 1.193 79 E CA -0.011 56.377 56.400 -0.019 0.000 1.228 79 E CB 0.002 29.681 29.700 -0.036 0.000 1.167 79 E HN 0.191 nan 8.360 nan 0.000 0.479 80 F N 0.000 119.913 119.950 -0.062 0.000 2.286 80 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 80 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 80 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 80 F HN 0.000 nan 8.300 nan 0.000 0.574