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 3kiw_1_0 DATA FIRST_RESID 2 DATA SEQUENCE AHKKGLGSTR NGRDSQAKRL GVKRYEGQVV RAGNILVRQR GTRFKPGKNV DATA SEQUENCE GMGRDFTLFA LVDGVVEFQD RGRLGRYVHV RPLA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.663 177.584 0.132 0.000 1.274 2 A CA 0.000 52.048 52.037 0.019 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 3 H N -0.145 118.925 119.070 -0.000 0.000 2.621 3 H HA 0.619 5.175 4.556 0.000 0.000 0.360 3 H C -0.470 174.858 175.328 -0.000 0.000 1.163 3 H CA -0.621 55.427 56.048 -0.000 0.000 1.194 3 H CB 1.910 31.672 29.762 -0.000 0.000 1.649 3 H HN 0.285 nan 8.280 nan 0.000 0.532 4 K N 1.327 121.765 120.400 0.063 0.000 2.395 4 K HA 0.370 4.690 4.320 0.000 0.000 0.245 4 K C -1.009 175.581 176.600 -0.016 0.000 1.017 4 K CA -0.901 55.397 56.287 0.019 0.000 0.852 4 K CB 1.543 34.045 32.500 0.004 0.000 1.311 4 K HN 0.363 nan 8.250 nan 0.000 0.452 5 K N -0.024 120.372 120.400 -0.007 0.000 2.281 5 K HA 0.333 4.653 4.320 0.000 0.000 0.242 5 K C -0.436 176.154 176.600 -0.016 0.000 0.971 5 K CA -0.811 55.468 56.287 -0.014 0.000 0.834 5 K CB 1.851 34.350 32.500 -0.002 0.000 1.181 5 K HN 0.847 nan 8.250 nan 0.000 0.435 6 G N 2.716 111.505 108.800 -0.019 0.000 2.605 6 G HA2 0.243 4.203 3.960 0.000 0.000 0.301 6 G HA3 0.243 4.203 3.960 0.000 0.000 0.301 6 G C 0.293 175.187 174.900 -0.010 0.000 0.881 6 G CA -0.231 44.859 45.100 -0.016 0.000 1.553 6 G HN 0.318 nan 8.290 nan 0.000 0.483 7 L N 1.800 123.018 121.223 -0.008 0.000 2.464 7 L HA 0.511 4.851 4.340 0.000 0.000 0.264 7 L C 1.367 178.235 176.870 -0.005 0.000 1.199 7 L CA -0.534 54.303 54.840 -0.005 0.000 0.818 7 L CB 0.622 42.679 42.059 -0.003 0.000 1.102 7 L HN 0.484 nan 8.230 nan 0.000 0.473 8 G N -0.046 108.752 108.800 -0.003 0.000 2.702 8 G HA2 0.510 4.470 3.960 0.000 0.000 0.254 8 G HA3 0.510 4.470 3.960 0.000 0.000 0.254 8 G C -0.845 174.054 174.900 -0.003 0.000 1.380 8 G CA -0.252 44.846 45.100 -0.003 0.000 1.042 8 G HN 0.566 nan 8.290 nan 0.000 0.557 9 S N -2.740 112.959 115.700 -0.002 0.000 2.740 9 S HA 0.818 5.288 4.470 0.000 0.000 0.300 9 S C -0.154 174.445 174.600 -0.002 0.000 1.147 9 S CA -0.352 57.847 58.200 -0.002 0.000 0.871 9 S CB 1.562 64.761 63.200 -0.002 0.000 1.173 9 S HN 0.769 nan 8.310 nan 0.000 0.510 10 T N 0.825 115.378 114.554 -0.001 0.000 2.718 10 T HA 0.623 4.973 4.350 0.000 0.000 0.267 10 T C 0.300 175.000 174.700 -0.001 0.000 0.957 10 T CA -0.871 61.228 62.100 -0.001 0.000 1.025 10 T CB 1.098 69.966 68.868 -0.001 0.000 1.355 10 T HN 0.614 nan 8.240 nan 0.000 0.572 11 R N -0.759 119.741 120.500 -0.001 0.000 2.532 11 R HA 0.231 4.571 4.340 0.000 0.000 0.312 11 R C 0.563 176.862 176.300 -0.001 0.000 0.923 11 R CA -0.050 56.050 56.100 -0.001 0.000 1.115 11 R CB 0.247 30.546 30.300 -0.001 0.000 1.703 11 R HN 0.505 nan 8.270 nan 0.000 0.498 12 N N 0.793 119.493 118.700 -0.001 0.000 2.313 12 N HA 0.017 4.757 4.740 0.000 0.000 0.207 12 N C 1.096 176.606 175.510 -0.001 0.000 1.141 12 N CA -0.073 52.977 53.050 -0.001 0.000 0.830 12 N CB 0.663 39.150 38.487 -0.001 0.000 1.008 12 N HN 0.149 nan 8.380 nan 0.000 0.481 13 G N 0.573 109.373 108.800 -0.001 0.000 2.990 13 G HA2 -0.069 3.891 3.960 0.000 0.000 0.206 13 G HA3 -0.069 3.891 3.960 0.000 0.000 0.206 13 G C 0.712 175.611 174.900 -0.000 0.000 1.169 13 G CA 0.036 45.136 45.100 -0.001 0.000 0.819 13 G HN 0.229 nan 8.290 nan 0.000 0.517 14 R N -0.727 119.773 120.500 -0.001 0.000 2.700 14 R HA 0.621 4.962 4.340 0.000 0.000 0.253 14 R C -1.144 175.155 176.300 -0.001 0.000 1.091 14 R CA -0.618 55.482 56.100 -0.000 0.000 1.104 14 R CB 1.077 31.377 30.300 -0.000 0.000 1.202 14 R HN 0.130 nan 8.270 nan 0.000 0.532 15 D N -1.074 119.325 120.400 -0.001 0.000 2.951 15 D HA 0.035 4.675 4.640 0.000 0.000 0.262 15 D C -1.715 174.584 176.300 -0.001 0.000 1.110 15 D CA -0.219 53.780 54.000 -0.001 0.000 0.724 15 D CB 1.436 42.235 40.800 -0.001 0.000 1.516 15 D HN 0.325 nan 8.370 nan 0.000 0.447 16 S N 0.953 116.653 115.700 -0.001 0.000 2.638 16 S HA 0.563 5.033 4.470 0.000 0.000 0.298 16 S C -0.163 174.437 174.600 -0.001 0.000 1.111 16 S CA -0.317 57.883 58.200 -0.000 0.000 1.027 16 S CB 1.436 64.635 63.200 -0.000 0.000 1.064 16 S HN 0.446 nan 8.310 nan 0.000 0.525 17 Q N 1.056 120.856 119.800 -0.000 0.000 2.560 17 Q HA 0.157 4.497 4.340 0.000 0.000 0.303 17 Q C -0.384 175.616 176.000 -0.001 0.000 1.230 17 Q CA 1.114 56.917 55.803 -0.000 0.000 1.023 17 Q CB 0.122 28.860 28.738 0.000 0.000 1.317 17 Q HN 0.756 nan 8.270 nan 0.000 0.482 18 A N 3.092 125.912 122.820 -0.001 0.000 2.838 18 A HA 0.264 4.584 4.320 0.000 0.000 0.337 18 A C -0.491 177.092 177.584 -0.002 0.000 1.383 18 A CA -0.445 51.591 52.037 -0.001 0.000 0.985 18 A CB -0.242 18.757 19.000 -0.001 0.000 1.157 18 A HN 0.557 nan 8.150 nan 0.000 0.497 19 K N 1.950 122.349 120.400 -0.002 0.000 2.166 19 K HA 0.138 4.458 4.320 0.000 0.000 0.273 19 K C -0.269 176.328 176.600 -0.004 0.000 1.095 19 K CA -0.240 56.046 56.287 -0.002 0.000 0.985 19 K CB -0.097 32.403 32.500 -0.001 0.000 1.172 19 K HN 0.592 nan 8.250 nan 0.000 0.401 20 R N 3.777 124.274 120.500 -0.004 0.000 2.543 20 R HA 0.031 4.371 4.340 0.000 0.000 0.348 20 R C -0.158 176.135 176.300 -0.011 0.000 0.981 20 R CA 0.279 56.376 56.100 -0.006 0.000 1.019 20 R CB -0.191 30.107 30.300 -0.003 0.000 0.944 20 R HN 0.420 nan 8.270 nan 0.000 0.425 21 L N 1.185 122.397 121.223 -0.018 0.000 2.751 21 L HA 0.765 5.105 4.340 0.000 0.000 0.241 21 L C 1.110 177.952 176.870 -0.046 0.000 1.146 21 L CA -0.390 54.431 54.840 -0.032 0.000 0.879 21 L CB 0.732 42.770 42.059 -0.035 0.000 1.687 21 L HN 0.763 nan 8.230 nan 0.000 0.527 22 G N -1.165 107.587 108.800 -0.080 0.000 2.373 22 G HA2 -0.035 3.925 3.960 0.000 0.000 0.634 22 G HA3 -0.035 3.925 3.960 0.000 0.000 0.634 22 G C -1.473 173.318 174.900 -0.182 0.000 1.267 22 G CA -0.870 44.161 45.100 -0.115 0.000 1.008 22 G HN 0.380 nan 8.290 nan 0.000 0.497 23 V N 1.750 121.531 119.914 -0.222 0.000 2.432 23 V HA 0.389 4.509 4.120 0.000 0.000 0.271 23 V C 0.853 176.769 176.094 -0.297 0.000 1.046 23 V CA -0.141 61.968 62.300 -0.319 0.000 0.945 23 V CB 1.481 33.072 31.823 -0.386 0.000 0.992 23 V HN 0.659 nan 8.190 nan 0.000 0.471 24 K N 4.031 124.292 120.400 -0.232 0.000 2.374 24 K HA 0.318 4.638 4.320 0.000 0.000 0.196 24 K C 0.444 176.945 176.600 -0.165 0.000 1.023 24 K CA 0.014 56.213 56.287 -0.146 0.000 1.103 24 K CB 0.313 32.775 32.500 -0.064 0.000 0.848 24 K HN 0.419 nan 8.250 nan 0.000 0.528 25 R N -0.771 119.527 120.500 -0.336 0.000 2.781 25 R HA 0.463 4.803 4.340 0.000 0.000 0.269 25 R C -0.720 175.297 176.300 -0.471 0.000 1.025 25 R CA -0.728 55.244 56.100 -0.212 0.000 0.914 25 R CB 0.790 31.080 30.300 -0.015 0.000 1.236 25 R HN -0.113 nan 8.270 nan 0.000 0.465 26 Y N -0.277 120.101 120.300 0.130 0.000 3.071 26 Y HA 0.397 4.947 4.550 0.000 0.000 0.301 26 Y C -0.167 175.819 175.900 0.143 0.000 1.657 26 Y CA -0.996 57.146 58.100 0.069 0.000 1.078 26 Y CB 0.711 39.118 38.460 -0.088 0.000 1.465 26 Y HN 0.317 nan 8.280 nan 0.000 0.496 27 E N -0.238 120.106 120.200 0.239 0.000 2.313 27 E HA 0.457 4.807 4.350 0.000 0.000 0.272 27 E C 0.663 177.346 176.600 0.138 0.000 1.038 27 E CA 0.835 57.354 56.400 0.199 0.000 0.863 27 E CB 0.899 30.689 29.700 0.150 0.000 1.060 27 E HN 0.781 nan 8.360 nan 0.000 0.402 28 G N 1.972 110.844 108.800 0.120 0.000 2.284 28 G HA2 -0.338 3.622 3.960 0.000 0.000 0.247 28 G HA3 -0.338 3.622 3.960 0.000 0.000 0.247 28 G C 0.064 175.017 174.900 0.089 0.000 1.012 28 G CA -0.088 45.063 45.100 0.085 0.000 0.618 28 G HN 0.470 nan 8.290 nan 0.000 0.521 29 Q N 1.160 121.031 119.800 0.118 0.000 2.307 29 Q HA 0.476 4.816 4.340 0.000 0.000 0.259 29 Q C 0.740 176.798 176.000 0.097 0.000 0.998 29 Q CA 0.061 55.931 55.803 0.112 0.000 0.923 29 Q CB 1.917 30.744 28.738 0.149 0.000 1.196 29 Q HN 0.853 nan 8.270 nan 0.000 0.416 30 V N 1.801 121.760 119.914 0.075 0.000 2.686 30 V HA 0.553 4.673 4.120 0.000 0.000 0.295 30 V C 0.155 176.287 176.094 0.064 0.000 1.055 30 V CA -0.410 61.929 62.300 0.065 0.000 1.050 30 V CB 0.901 32.755 31.823 0.051 0.000 0.984 30 V HN 0.526 nan 8.190 nan 0.000 0.482 31 V N 2.640 122.591 119.914 0.062 0.000 3.119 31 V HA 0.806 4.926 4.120 0.000 0.000 0.311 31 V C -0.381 175.745 176.094 0.054 0.000 1.259 31 V CA -1.370 60.966 62.300 0.060 0.000 1.067 31 V CB 2.063 33.926 31.823 0.067 0.000 1.123 31 V HN 1.043 nan 8.190 nan 0.000 0.463 32 R N 0.299 120.832 120.500 0.056 0.000 2.686 32 R HA 0.774 5.114 4.340 0.000 0.000 0.283 32 R C -0.401 175.940 176.300 0.068 0.000 0.978 32 R CA -0.304 55.828 56.100 0.052 0.000 0.897 32 R CB 2.066 32.391 30.300 0.040 0.000 1.192 32 R HN 1.235 nan 8.270 nan 0.000 0.457 33 A N 1.266 124.129 122.820 0.072 0.000 2.591 33 A HA 0.325 4.645 4.320 0.000 0.000 0.244 33 A C 1.320 178.961 177.584 0.095 0.000 1.031 33 A CA 1.500 53.599 52.037 0.104 0.000 0.767 33 A CB -0.577 18.475 19.000 0.087 0.000 0.942 33 A HN 1.026 nan 8.150 nan 0.000 0.514 34 G N 2.324 111.217 108.800 0.155 0.000 2.424 34 G HA2 -0.236 3.724 3.960 0.000 0.000 0.207 34 G HA3 -0.236 3.724 3.960 0.000 0.000 0.207 34 G C 0.323 175.275 174.900 0.086 0.000 1.061 34 G CA 0.112 45.242 45.100 0.051 0.000 0.657 34 G HN 0.946 nan 8.290 nan 0.000 0.508 35 N N 1.785 120.543 118.700 0.096 0.000 2.332 35 N HA 0.288 5.028 4.740 0.000 0.000 0.274 35 N C 0.427 176.013 175.510 0.126 0.000 1.351 35 N CA 0.756 53.856 53.050 0.084 0.000 0.875 35 N CB 0.357 38.888 38.487 0.074 0.000 1.140 35 N HN 0.907 nan 8.380 nan 0.000 0.489 36 I N 2.165 122.796 120.570 0.102 0.000 2.517 36 I HA 0.057 4.227 4.170 0.000 0.000 0.285 36 I C 0.447 176.601 176.117 0.062 0.000 1.106 36 I CA 0.247 61.626 61.300 0.132 0.000 1.402 36 I CB 0.413 38.467 38.000 0.091 0.000 1.399 36 I HN 0.517 nan 8.210 nan 0.000 0.535 37 L N 5.950 127.201 121.223 0.045 0.000 2.307 37 L HA 0.325 4.665 4.340 0.000 0.000 0.211 37 L C 0.347 177.166 176.870 -0.085 0.000 1.099 37 L CA 0.246 55.072 54.840 -0.023 0.000 0.816 37 L CB -0.153 41.880 42.059 -0.042 0.000 0.952 37 L HN 0.549 nan 8.230 nan 0.000 0.455 38 V N 0.100 119.969 119.914 -0.075 0.000 2.924 38 V HA 0.398 4.518 4.120 0.000 0.000 0.300 38 V C -1.114 174.935 176.094 -0.075 0.000 1.227 38 V CA -0.778 61.440 62.300 -0.137 0.000 0.954 38 V CB 2.875 34.549 31.823 -0.249 0.000 1.055 38 V HN 0.052 nan 8.190 nan 0.000 0.429 39 R N 4.365 124.812 120.500 -0.088 0.000 2.343 39 R HA 0.679 5.019 4.340 0.000 0.000 0.320 39 R C -0.656 175.605 176.300 -0.064 0.000 0.956 39 R CA -0.423 55.654 56.100 -0.039 0.000 0.836 39 R CB 1.931 32.214 30.300 -0.028 0.000 1.151 39 R HN 0.928 nan 8.270 nan 0.000 0.450 40 Q N 1.037 120.822 119.800 -0.026 0.000 2.565 40 Q HA 0.516 4.856 4.340 0.000 0.000 0.294 40 Q C 0.043 176.014 176.000 -0.049 0.000 1.005 40 Q CA -1.071 54.700 55.803 -0.054 0.000 0.771 40 Q CB 1.562 30.260 28.738 -0.067 0.000 1.486 40 Q HN 0.051 nan 8.270 nan 0.000 0.422 41 R N 0.290 120.720 120.500 -0.117 0.000 2.048 41 R HA 0.199 4.539 4.340 0.000 0.000 0.224 41 R C 1.102 177.103 176.300 -0.498 0.000 1.163 41 R CA 1.703 57.696 56.100 -0.178 0.000 0.956 41 R CB -0.629 29.586 30.300 -0.142 0.000 0.849 41 R HN 0.806 nan 8.270 nan 0.000 0.435 42 G N -1.328 107.112 108.800 -0.601 0.000 2.945 42 G HA2 0.017 3.977 3.960 0.000 0.000 0.156 42 G HA3 0.017 3.977 3.960 0.000 0.000 0.156 42 G C -0.358 174.027 174.900 -0.858 0.000 1.375 42 G CA 0.012 44.422 45.100 -1.149 0.000 1.039 42 G HN 0.204 nan 8.290 nan 0.000 0.586 43 T N 0.301 114.626 114.554 -0.382 0.000 3.218 43 T HA 0.223 4.574 4.350 0.000 0.000 0.236 43 T C 1.761 176.458 174.700 -0.005 0.000 1.005 43 T CA -0.200 61.903 62.100 0.004 0.000 1.055 43 T CB -0.609 68.333 68.868 0.124 0.000 1.136 43 T HN 0.395 nan 8.240 nan 0.000 0.577 44 R N 0.364 120.876 120.500 0.020 0.000 2.117 44 R HA -0.019 4.321 4.340 0.000 0.000 0.243 44 R C -0.199 176.281 176.300 0.299 0.000 1.143 44 R CA 1.109 57.299 56.100 0.150 0.000 0.968 44 R CB 0.024 30.444 30.300 0.200 0.000 0.863 44 R HN 0.361 nan 8.270 nan 0.000 0.444 45 F N 0.154 120.035 119.950 -0.114 0.000 2.551 45 F HA 0.387 4.914 4.527 0.000 0.000 0.316 45 F C -0.136 175.525 175.800 -0.233 0.000 1.089 45 F CA -1.167 56.729 58.000 -0.173 0.000 0.915 45 F CB 1.686 40.590 39.000 -0.160 0.000 1.186 45 F HN -0.360 nan 8.300 nan 0.000 0.456 46 K N 3.382 123.590 120.400 -0.320 0.000 2.164 46 K HA 0.496 4.816 4.320 0.000 0.000 0.258 46 K C -2.697 173.710 176.600 -0.321 0.000 0.951 46 K CA -1.885 54.126 56.287 -0.461 0.000 0.844 46 K CB 1.378 33.216 32.500 -1.103 0.000 1.099 46 K HN 0.194 nan 8.250 nan 0.000 0.435 47 P HA -0.008 nan 4.420 nan 0.000 0.268 47 P C -0.328 177.043 177.300 0.117 0.000 1.205 47 P CA 0.063 63.123 63.100 -0.067 0.000 0.771 47 P CB 0.903 32.559 31.700 -0.074 0.000 0.858 48 G N 2.084 110.970 108.800 0.145 0.000 3.234 48 G HA2 0.315 4.275 3.960 0.000 0.000 0.159 48 G HA3 0.315 4.275 3.960 0.000 0.000 0.159 48 G C -0.974 174.097 174.900 0.285 0.000 1.175 48 G CA -0.809 44.598 45.100 0.512 0.000 0.900 48 G HN 0.304 nan 8.290 nan 0.000 0.621 49 K N 2.009 122.559 120.400 0.251 0.000 2.361 49 K HA 0.098 4.418 4.320 0.000 0.000 0.283 49 K C -0.430 176.194 176.600 0.040 0.000 1.078 49 K CA 0.266 56.562 56.287 0.015 0.000 1.041 49 K CB -0.096 32.347 32.500 -0.096 0.000 0.932 49 K HN 0.452 nan 8.250 nan 0.000 0.462 50 N N 0.389 119.093 118.700 0.008 0.000 2.756 50 N HA -0.159 4.581 4.740 0.000 0.000 0.248 50 N C -1.296 174.187 175.510 -0.046 0.000 1.062 50 N CA 0.625 53.671 53.050 -0.006 0.000 0.696 50 N CB -1.176 37.317 38.487 0.011 0.000 0.946 50 N HN 0.203 nan 8.380 nan 0.000 0.548 51 V N -0.386 119.472 119.914 -0.094 0.000 2.569 51 V HA 0.731 4.851 4.120 0.000 0.000 0.301 51 V C 0.837 176.713 176.094 -0.365 0.000 1.044 51 V CA -0.578 61.582 62.300 -0.232 0.000 0.874 51 V CB 2.071 33.805 31.823 -0.149 0.000 1.002 51 V HN 0.354 nan 8.190 nan 0.000 0.424 52 G N 3.353 111.663 108.800 -0.815 0.000 2.461 52 G HA2 0.722 4.682 3.960 0.000 0.000 0.329 52 G HA3 0.722 4.682 3.960 0.000 0.000 0.329 52 G C -0.805 173.645 174.900 -0.749 0.000 1.170 52 G CA -0.655 43.960 45.100 -0.809 0.000 0.935 52 G HN 0.613 nan 8.290 nan 0.000 0.492 53 M N 2.041 121.512 119.600 -0.215 0.000 2.060 53 M HA 0.413 4.893 4.480 0.000 0.000 0.275 53 M C 0.326 176.666 176.300 0.067 0.000 0.919 53 M CA -0.500 54.773 55.300 -0.044 0.000 0.970 53 M CB 0.981 33.534 32.600 -0.079 0.000 1.670 53 M HN 0.699 nan 8.290 nan 0.000 0.440 54 G N 2.749 111.672 108.800 0.206 0.000 2.621 54 G HA2 0.268 4.228 3.960 0.000 0.000 0.271 54 G HA3 0.268 4.228 3.960 0.000 0.000 0.271 54 G C 0.534 175.408 174.900 -0.043 0.000 1.236 54 G CA -0.493 44.666 45.100 0.099 0.000 0.958 54 G HN 0.931 nan 8.290 nan 0.000 0.512 55 R N -0.098 120.366 120.500 -0.061 0.000 2.261 55 R HA -0.243 4.097 4.340 0.000 0.000 0.252 55 R C 1.649 177.866 176.300 -0.138 0.000 1.116 55 R CA 2.269 58.306 56.100 -0.104 0.000 0.942 55 R CB -0.368 29.906 30.300 -0.043 0.000 0.932 55 R HN 0.725 nan 8.270 nan 0.000 0.441 56 D N -0.943 119.455 120.400 -0.003 0.000 2.370 56 D HA -0.025 4.615 4.640 0.000 0.000 0.230 56 D C -0.058 176.460 176.300 0.363 0.000 1.143 56 D CA -0.129 53.972 54.000 0.168 0.000 0.834 56 D CB -0.437 40.445 40.800 0.137 0.000 0.944 56 D HN 0.371 nan 8.370 nan 0.000 0.504 57 F N -1.434 118.528 119.950 0.020 0.000 2.840 57 F HA -0.241 4.286 4.527 0.000 0.000 0.310 57 F C 0.390 176.197 175.800 0.012 0.000 0.688 57 F CA 0.651 58.657 58.000 0.009 0.000 1.286 57 F CB -2.517 36.482 39.000 -0.003 0.000 1.612 57 F HN -0.095 nan 8.300 nan 0.000 0.335 58 T N 3.040 117.694 114.554 0.166 0.000 2.870 58 T HA 0.486 4.836 4.350 0.000 0.000 0.300 58 T C 0.385 175.174 174.700 0.149 0.000 0.989 58 T CA -0.024 62.159 62.100 0.139 0.000 1.139 58 T CB 0.650 69.598 68.868 0.132 0.000 0.920 58 T HN 0.122 nan 8.240 nan 0.000 0.537 59 L N 5.639 126.906 121.223 0.073 0.000 2.287 59 L HA 0.626 4.966 4.340 0.000 0.000 0.287 59 L C -0.324 176.558 176.870 0.020 0.000 1.022 59 L CA -0.910 53.910 54.840 -0.035 0.000 0.814 59 L CB 0.500 42.505 42.059 -0.089 0.000 1.217 59 L HN 0.649 nan 8.230 nan 0.000 0.420 60 F N 1.431 121.368 119.950 -0.022 0.000 2.631 60 F HA 0.939 5.466 4.527 0.000 0.000 0.328 60 F C -0.056 175.739 175.800 -0.007 0.000 1.067 60 F CA -1.227 56.763 58.000 -0.017 0.000 0.969 60 F CB 1.053 40.046 39.000 -0.012 0.000 1.332 60 F HN 0.386 nan 8.300 nan 0.000 0.490 61 A N 1.085 124.018 122.820 0.189 0.000 2.286 61 A HA 0.661 4.981 4.320 0.000 0.000 0.286 61 A C -0.071 177.645 177.584 0.220 0.000 1.097 61 A CA -0.604 51.490 52.037 0.096 0.000 0.821 61 A CB 0.582 19.639 19.000 0.095 0.000 1.076 61 A HN 0.985 nan 8.150 nan 0.000 0.490 62 L N 0.736 122.021 121.223 0.104 0.000 2.817 62 L HA 0.256 4.596 4.340 0.000 0.000 0.248 62 L C -0.231 176.694 176.870 0.092 0.000 1.133 62 L CA 0.189 55.111 54.840 0.137 0.000 0.935 62 L CB 0.723 42.826 42.059 0.072 0.000 1.266 62 L HN 0.671 nan 8.230 nan 0.000 0.535 63 V N -5.083 114.874 119.914 0.071 0.000 3.120 63 V HA 0.475 4.595 4.120 0.000 0.000 0.303 63 V C -1.616 174.510 176.094 0.053 0.000 1.238 63 V CA -1.114 61.219 62.300 0.054 0.000 1.008 63 V CB 1.954 33.801 31.823 0.040 0.000 1.064 63 V HN -0.040 nan 8.190 nan 0.000 0.434 64 D N 2.353 122.781 120.400 0.045 0.000 2.358 64 D HA 0.650 5.290 4.640 0.000 0.000 0.258 64 D C 0.527 176.852 176.300 0.042 0.000 1.223 64 D CA 1.587 55.614 54.000 0.044 0.000 0.886 64 D CB 1.097 41.919 40.800 0.037 0.000 1.120 64 D HN 1.260 nan 8.370 nan 0.000 0.482 65 G N 0.192 109.020 108.800 0.048 0.000 2.427 65 G HA2 0.381 4.341 3.960 0.000 0.000 0.306 65 G HA3 0.381 4.341 3.960 0.000 0.000 0.306 65 G C -1.391 173.545 174.900 0.060 0.000 1.280 65 G CA -0.682 44.447 45.100 0.049 0.000 0.837 65 G HN 0.335 nan 8.290 nan 0.000 0.482 66 V N 0.080 120.033 119.914 0.065 0.000 2.644 66 V HA 0.520 4.640 4.120 0.000 0.000 0.295 66 V C 0.404 176.558 176.094 0.100 0.000 1.053 66 V CA -0.510 61.839 62.300 0.082 0.000 0.987 66 V CB 1.507 33.377 31.823 0.079 0.000 1.006 66 V HN 0.574 nan 8.190 nan 0.000 0.472 67 V N 4.664 124.654 119.914 0.127 0.000 2.567 67 V HA 0.475 4.595 4.120 0.000 0.000 0.289 67 V C 0.033 176.261 176.094 0.223 0.000 1.049 67 V CA -0.381 62.013 62.300 0.156 0.000 0.969 67 V CB 1.357 33.290 31.823 0.184 0.000 0.995 67 V HN 1.070 nan 8.190 nan 0.000 0.471 68 E N 3.019 123.351 120.200 0.220 0.000 2.340 68 E HA 0.625 4.975 4.350 0.000 0.000 0.273 68 E C -1.973 174.794 176.600 0.279 0.000 0.891 68 E CA -0.792 55.782 56.400 0.291 0.000 0.757 68 E CB 2.071 31.898 29.700 0.212 0.000 1.231 68 E HN 0.308 nan 8.360 nan 0.000 0.439 69 F N 1.040 121.027 119.950 0.061 0.000 2.469 69 F HA 0.387 4.914 4.527 0.000 0.000 0.332 69 F C 0.054 175.865 175.800 0.018 0.000 1.103 69 F CA -0.539 57.478 58.000 0.027 0.000 0.979 69 F CB 2.217 41.264 39.000 0.079 0.000 1.137 69 F HN 0.487 nan 8.300 nan 0.000 0.463 70 Q N 2.949 122.788 119.800 0.064 0.000 2.304 70 Q HA 0.232 4.572 4.340 0.000 0.000 0.270 70 Q C -1.975 174.052 176.000 0.044 0.000 1.035 70 Q CA -0.687 55.162 55.803 0.078 0.000 0.781 70 Q CB 2.088 30.902 28.738 0.126 0.000 1.261 70 Q HN 0.650 nan 8.270 nan 0.000 0.444 71 D N 4.019 124.448 120.400 0.048 0.000 2.427 71 D HA 0.216 4.856 4.640 0.000 0.000 0.226 71 D C -0.648 175.674 176.300 0.036 0.000 1.076 71 D CA -0.305 53.709 54.000 0.022 0.000 0.849 71 D CB 0.757 41.564 40.800 0.011 0.000 1.052 71 D HN 0.571 nan 8.370 nan 0.000 0.515 72 R N 3.129 123.667 120.500 0.064 0.000 4.306 72 R HA 0.322 4.662 4.340 0.000 0.000 0.266 72 R C 1.405 177.730 176.300 0.041 0.000 1.624 72 R CA -0.370 55.754 56.100 0.040 0.000 1.487 72 R CB 0.364 30.672 30.300 0.014 0.000 1.441 72 R HN 0.610 nan 8.270 nan 0.000 0.750 73 G N 2.174 110.988 108.800 0.024 0.000 2.596 73 G HA2 -0.403 3.557 3.960 0.000 0.000 0.421 73 G HA3 -0.403 3.557 3.960 0.000 0.000 0.421 73 G C 0.812 175.725 174.900 0.022 0.000 1.364 73 G CA 0.021 45.130 45.100 0.017 0.000 0.954 73 G HN 0.481 nan 8.290 nan 0.000 0.524 74 R N 0.091 120.602 120.500 0.018 0.000 2.455 74 R HA 0.025 4.365 4.340 0.000 0.000 0.211 74 R C 2.066 178.386 176.300 0.034 0.000 1.143 74 R CA 0.838 56.950 56.100 0.019 0.000 1.110 74 R CB -0.772 29.537 30.300 0.014 0.000 0.819 74 R HN 0.506 nan 8.270 nan 0.000 0.485 75 L N -1.592 119.665 121.223 0.056 0.000 2.609 75 L HA 0.200 4.540 4.340 0.000 0.000 0.230 75 L C 0.789 177.762 176.870 0.172 0.000 1.064 75 L CA 0.531 55.435 54.840 0.105 0.000 0.873 75 L CB 0.443 42.561 42.059 0.098 0.000 1.139 75 L HN 0.378 nan 8.230 nan 0.000 0.490 76 G N 0.556 109.428 108.800 0.119 0.000 2.316 76 G HA2 -0.023 3.937 3.960 0.000 0.000 0.349 76 G HA3 -0.023 3.937 3.960 0.000 0.000 0.349 76 G C -1.222 173.685 174.900 0.012 0.000 1.274 76 G CA -0.952 44.164 45.100 0.027 0.000 1.018 76 G HN 0.064 nan 8.290 nan 0.000 0.486 77 R N -0.100 120.269 120.500 -0.218 0.000 2.435 77 R HA 0.525 4.865 4.340 0.000 0.000 0.308 77 R C -1.462 174.586 176.300 -0.420 0.000 0.975 77 R CA -0.551 55.365 56.100 -0.307 0.000 0.867 77 R CB 1.456 31.366 30.300 -0.650 0.000 1.171 77 R HN 0.433 nan 8.270 nan 0.000 0.470 78 Y N 0.848 120.946 120.300 -0.337 0.000 2.419 78 Y HA 0.485 5.035 4.550 0.000 0.000 0.328 78 Y C 0.323 175.826 175.900 -0.662 0.000 1.162 78 Y CA -1.025 56.837 58.100 -0.397 0.000 1.174 78 Y CB 1.821 40.131 38.460 -0.250 0.000 1.228 78 Y HN 0.147 nan 8.280 nan 0.000 0.473 79 V N 4.013 123.594 119.914 -0.555 0.000 2.483 79 V HA 0.367 4.487 4.120 0.000 0.000 0.297 79 V C -0.530 175.240 176.094 -0.540 0.000 1.027 79 V CA -0.821 61.050 62.300 -0.715 0.000 0.855 79 V CB 1.057 32.419 31.823 -0.767 0.000 0.995 79 V HN 0.793 nan 8.190 nan 0.000 0.424 80 H N 3.121 122.132 119.070 -0.100 0.000 2.693 80 H HA 0.713 5.269 4.556 0.000 0.000 0.348 80 H C -0.977 174.336 175.328 -0.026 0.000 1.222 80 H CA -0.894 55.126 56.048 -0.047 0.000 1.270 80 H CB 2.350 32.100 29.762 -0.019 0.000 1.798 80 H HN 0.343 nan 8.280 nan 0.000 0.592 81 V N 1.859 121.851 119.914 0.130 0.000 2.325 81 V HA 0.189 4.309 4.120 0.000 0.000 0.280 81 V C 0.523 176.660 176.094 0.072 0.000 1.016 81 V CA -0.745 61.604 62.300 0.080 0.000 0.818 81 V CB 0.971 32.823 31.823 0.048 0.000 1.019 81 V HN 0.596 nan 8.190 nan 0.000 0.434 82 R N 6.088 126.634 120.500 0.077 0.000 2.419 82 R HA 0.313 4.653 4.340 0.000 0.000 0.305 82 R C -2.411 173.915 176.300 0.043 0.000 1.242 82 R CA -1.409 54.722 56.100 0.052 0.000 1.105 82 R CB 0.482 30.819 30.300 0.060 0.000 1.116 82 R HN 0.373 nan 8.270 nan 0.000 0.523 83 P HA -0.161 nan 4.420 nan 0.000 0.269 83 P C -0.781 176.535 177.300 0.028 0.000 1.200 83 P CA 0.062 63.180 63.100 0.030 0.000 0.779 83 P CB 0.451 32.164 31.700 0.021 0.000 0.841 84 L N 0.969 122.208 121.223 0.027 0.000 2.623 84 L HA 0.198 4.538 4.340 0.000 0.000 0.281 84 L C 1.154 178.036 176.870 0.019 0.000 1.150 84 L CA 0.371 55.225 54.840 0.025 0.000 0.965 84 L CB -1.419 40.655 42.059 0.024 0.000 1.303 84 L HN 0.359 nan 8.230 nan 0.000 0.467 85 A N 0.000 122.830 122.820 0.017 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.044 52.037 0.012 0.000 0.836 85 A CB 0.000 19.006 19.000 0.011 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486