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 3izs_1_f DATA FIRST_RESID 1 DATA SEQUENCE MAPVKSQESI NQKLALVIKS GKYTLGYKST VKSLRQGKSK LIIIAANTPV DATA SEQUENCE LRKSELEYYA MLSKTKVYYF QGGNNELGTA VGKLFRVGVV SILEAGDSDI DATA SEQUENCE LTTLA 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 A N 1.234 124.059 122.820 0.008 0.000 2.387 2 A HA 0.622 4.941 4.320 -0.000 0.000 0.251 2 A C 0.237 177.827 177.584 0.009 0.000 1.113 2 A CA 0.523 52.566 52.037 0.010 0.000 0.794 2 A CB -1.356 nan 19.000 nan 0.000 1.069 2 A HN 2.025 nan 8.150 nan 0.000 0.506 3 P HA 0.519 nan 4.420 nan 0.000 0.214 3 P C 0.332 177.638 177.300 0.009 0.000 1.167 3 P CA 3.020 66.126 63.100 0.010 0.000 0.882 3 P CB -0.940 nan 31.700 nan 0.000 0.777 4 V N -5.071 114.848 119.914 0.010 0.000 2.302 4 V HA 0.493 4.613 4.120 -0.000 0.000 0.338 4 V C -0.718 175.383 176.094 0.012 0.000 1.542 4 V CA -0.090 62.215 62.300 0.009 0.000 1.121 4 V CB -0.891 nan 31.823 nan 0.000 1.559 4 V HN 0.760 nan 8.190 nan 0.000 0.377 5 K N 1.572 121.979 120.400 0.012 0.000 2.501 5 K HA 1.276 5.596 4.320 -0.000 0.000 0.252 5 K C 0.344 176.954 176.600 0.015 0.000 0.934 5 K CA 0.856 57.153 56.287 0.017 0.000 0.797 5 K CB 1.277 nan 32.500 nan 0.000 1.270 5 K HN 2.915 nan 8.250 nan 0.000 0.431 6 S N -0.214 115.498 115.700 0.019 0.000 1.773 6 S HA -0.013 4.457 4.470 -0.000 0.000 0.203 6 S C 1.559 176.167 174.600 0.012 0.000 0.762 6 S CA 1.138 59.345 58.200 0.012 0.000 1.503 6 S CB -0.474 nan 63.200 nan 0.000 0.926 6 S HN 0.617 nan 8.310 nan 0.000 0.380 7 Q N 1.347 121.165 119.800 0.029 0.000 2.170 7 Q HA -0.163 4.177 4.340 -0.000 0.000 0.203 7 Q C 1.692 177.696 176.000 0.007 0.000 0.976 7 Q CA 2.016 57.836 55.803 0.028 0.000 0.858 7 Q CB -0.199 28.586 28.738 0.079 0.000 0.907 7 Q HN 0.855 nan 8.270 nan 0.000 0.433 8 E N -0.707 119.513 120.200 0.033 0.000 2.267 8 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 8 E C 1.594 178.179 176.600 -0.025 0.000 0.998 8 E CA 1.328 57.743 56.400 0.025 0.000 0.830 8 E CB -0.129 29.602 29.700 0.051 0.000 0.751 8 E HN 0.109 nan 8.360 nan 0.000 0.491 9 S N 0.552 116.235 115.700 -0.028 0.000 2.500 9 S HA -0.111 4.359 4.470 -0.000 0.000 0.239 9 S C 1.704 176.263 174.600 -0.069 0.000 0.989 9 S CA 0.738 58.914 58.200 -0.041 0.000 0.951 9 S CB -0.290 62.894 63.200 -0.026 0.000 0.759 9 S HN 0.266 nan 8.310 nan 0.000 0.523 10 I N 2.907 123.414 120.570 -0.105 0.000 2.264 10 I HA -0.208 3.961 4.170 -0.000 0.000 0.248 10 I C 1.869 177.890 176.117 -0.160 0.000 1.111 10 I CA 1.189 62.393 61.300 -0.160 0.000 1.382 10 I CB -0.518 37.321 38.000 -0.270 0.000 1.060 10 I HN 0.225 nan 8.210 nan 0.000 0.418 11 N N -0.321 118.288 118.700 -0.152 0.000 2.120 11 N HA -0.236 4.503 4.740 -0.000 0.000 0.188 11 N C 1.909 177.356 175.510 -0.106 0.000 1.024 11 N CA 1.505 54.464 53.050 -0.151 0.000 0.852 11 N CB -0.066 38.341 38.487 -0.134 0.000 1.003 11 N HN 0.484 nan 8.380 nan 0.000 0.424 12 Q N -0.219 119.534 119.800 -0.078 0.000 2.084 12 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 12 Q C 1.901 177.868 176.000 -0.055 0.000 0.978 12 Q CA 1.314 57.083 55.803 -0.056 0.000 0.844 12 Q CB -0.056 28.658 28.738 -0.041 0.000 0.898 12 Q HN 0.198 nan 8.270 nan 0.000 0.426 13 K N 1.012 121.375 120.400 -0.062 0.000 2.097 13 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 13 K C 1.774 178.336 176.600 -0.063 0.000 1.050 13 K CA 0.734 56.987 56.287 -0.057 0.000 0.938 13 K CB -0.299 32.164 32.500 -0.062 0.000 0.718 13 K HN 0.137 nan 8.250 nan 0.000 0.442 14 L N 0.053 121.224 121.223 -0.087 0.000 2.056 14 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 14 L C 2.140 178.962 176.870 -0.081 0.000 1.078 14 L CA 1.816 56.601 54.840 -0.092 0.000 0.749 14 L CB -0.575 41.409 42.059 -0.126 0.000 0.901 14 L HN 0.250 nan 8.230 nan 0.000 0.433 15 A N -0.534 122.239 122.820 -0.078 0.000 1.933 15 A HA -0.196 4.123 4.320 -0.000 0.000 0.218 15 A C 2.232 179.788 177.584 -0.046 0.000 1.175 15 A CA 1.760 53.757 52.037 -0.068 0.000 0.628 15 A CB -0.919 18.046 19.000 -0.059 0.000 0.814 15 A HN 0.459 nan 8.150 nan 0.000 0.444 16 L N 0.021 121.223 121.223 -0.034 0.000 2.056 16 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 16 L C 2.453 179.321 176.870 -0.004 0.000 1.078 16 L CA 1.793 56.622 54.840 -0.018 0.000 0.749 16 L CB -0.845 41.205 42.059 -0.015 0.000 0.901 16 L HN 0.262 nan 8.230 nan 0.000 0.433 17 V N -0.063 119.847 119.914 -0.007 0.000 2.358 17 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 17 V C 2.536 178.665 176.094 0.058 0.000 1.047 17 V CA 1.401 63.712 62.300 0.019 0.000 1.035 17 V CB -0.237 31.588 31.823 0.003 0.000 0.658 17 V HN 0.284 nan 8.190 nan 0.000 0.452 18 I N 0.032 120.613 120.570 0.018 0.000 2.361 18 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 18 I C 2.420 178.596 176.117 0.098 0.000 1.133 18 I CA 1.554 62.856 61.300 0.004 0.000 1.413 18 I CB -0.457 37.422 38.000 -0.202 0.000 1.073 18 I HN 0.244 nan 8.210 nan 0.000 0.424 19 K N 0.384 120.812 120.400 0.047 0.000 2.059 19 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 19 K C 0.918 177.561 176.600 0.071 0.000 1.050 19 K CA 1.924 58.238 56.287 0.044 0.000 0.927 19 K CB -0.082 32.429 32.500 0.018 0.000 0.714 19 K HN 0.456 nan 8.250 nan 0.000 0.447 20 S N -0.812 114.933 115.700 0.075 0.000 2.665 20 S HA 0.352 4.822 4.470 -0.000 0.000 0.235 20 S C -0.037 174.591 174.600 0.046 0.000 1.084 20 S CA -0.660 57.569 58.200 0.048 0.000 1.151 20 S CB 1.059 64.268 63.200 0.016 0.000 1.151 20 S HN 0.337 nan 8.310 nan 0.000 0.461 21 G N 1.369 110.258 108.800 0.149 0.000 2.537 21 G HA2 0.525 4.485 3.960 -0.000 0.000 0.273 21 G HA3 0.525 4.485 3.960 -0.000 0.000 0.273 21 G C -0.544 174.195 174.900 -0.269 0.000 1.189 21 G CA -0.710 44.450 45.100 0.099 0.000 0.881 21 G HN 0.261 nan 8.290 nan 0.000 0.535 22 K N 0.815 121.071 120.400 -0.240 0.000 2.293 22 K HA 0.395 4.715 4.320 -0.000 0.000 0.267 22 K C -1.153 175.277 176.600 -0.283 0.000 1.010 22 K CA -0.291 55.772 56.287 -0.373 0.000 0.875 22 K CB 1.323 33.720 32.500 -0.172 0.000 1.106 22 K HN 0.638 nan 8.250 nan 0.000 0.450 23 Y N -1.916 118.372 120.300 -0.020 0.000 2.728 23 Y HA 0.624 5.174 4.550 -0.000 0.000 0.330 23 Y C -0.458 175.433 175.900 -0.015 0.000 1.234 23 Y CA -1.323 56.767 58.100 -0.016 0.000 1.070 23 Y CB 1.152 39.599 38.460 -0.022 0.000 1.300 23 Y HN 0.223 nan 8.280 nan 0.000 0.467 24 T N 2.344 117.053 114.554 0.257 0.000 2.916 24 T HA 0.680 5.030 4.350 -0.000 0.000 0.298 24 T C -1.183 173.627 174.700 0.183 0.000 1.031 24 T CA -0.627 61.569 62.100 0.161 0.000 0.993 24 T CB 1.260 70.181 68.868 0.087 0.000 1.045 24 T HN 0.606 nan 8.240 nan 0.000 0.454 25 L N 2.316 123.627 121.223 0.147 0.000 2.356 25 L HA 0.787 5.127 4.340 -0.000 0.000 0.277 25 L C 0.567 177.542 176.870 0.175 0.000 0.996 25 L CA -0.647 54.269 54.840 0.127 0.000 0.822 25 L CB 1.631 43.661 42.059 -0.049 0.000 1.256 25 L HN 1.052 nan 8.230 nan 0.000 0.413 26 G N 0.969 109.940 108.800 0.285 0.000 2.712 26 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.686 26 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.686 26 G C -0.491 174.543 174.900 0.223 0.000 1.181 26 G CA -0.187 45.075 45.100 0.270 0.000 0.762 26 G HN 0.653 nan 8.290 nan 0.000 0.641 27 Y N 1.415 121.770 120.300 0.092 0.000 2.128 27 Y HA -0.132 4.418 4.550 -0.000 0.000 0.284 27 Y C 2.833 178.770 175.900 0.061 0.000 1.154 27 Y CA 2.918 61.053 58.100 0.059 0.000 1.149 27 Y CB -0.120 38.357 38.460 0.029 0.000 0.976 27 Y HN 0.748 nan 8.280 nan 0.000 0.505 28 K N -0.669 119.899 120.400 0.279 0.000 2.002 28 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 28 K C 2.255 178.929 176.600 0.123 0.000 1.048 28 K CA 1.924 58.327 56.287 0.192 0.000 0.930 28 K CB -0.331 32.254 32.500 0.141 0.000 0.714 28 K HN 0.206 nan 8.250 nan 0.000 0.438 29 S N -0.190 115.573 115.700 0.105 0.000 2.406 29 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 29 S C 1.894 176.532 174.600 0.062 0.000 1.020 29 S CA 1.473 59.718 58.200 0.076 0.000 0.965 29 S CB -0.417 62.825 63.200 0.070 0.000 0.798 29 S HN 0.685 nan 8.310 nan 0.000 0.488 30 T N 0.746 115.335 114.554 0.059 0.000 2.746 30 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 30 T C 1.797 176.496 174.700 -0.001 0.000 1.039 30 T CA 1.296 63.410 62.100 0.024 0.000 1.142 30 T CB -0.844 68.025 68.868 0.002 0.000 0.866 30 T HN 0.188 nan 8.240 nan 0.000 0.444 31 V N 2.140 122.040 119.914 -0.024 0.000 2.343 31 V HA -0.131 3.989 4.120 -0.000 0.000 0.247 31 V C 2.921 179.060 176.094 0.074 0.000 1.051 31 V CA 1.795 64.112 62.300 0.029 0.000 1.036 31 V CB -0.750 31.086 31.823 0.022 0.000 0.654 31 V HN 0.475 nan 8.190 nan 0.000 0.451 32 K N 0.501 120.938 120.400 0.061 0.000 2.057 32 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 32 K C 2.256 178.876 176.600 0.034 0.000 1.049 32 K CA 2.107 58.423 56.287 0.048 0.000 0.931 32 K CB -0.353 32.173 32.500 0.044 0.000 0.714 32 K HN 0.489 nan 8.250 nan 0.000 0.440 33 S N 1.434 117.154 115.700 0.034 0.000 2.368 33 S HA -0.027 4.443 4.470 -0.000 0.000 0.224 33 S C 2.052 176.668 174.600 0.027 0.000 1.029 33 S CA 0.903 59.119 58.200 0.026 0.000 0.988 33 S CB -0.128 63.089 63.200 0.029 0.000 0.838 33 S HN 0.256 nan 8.310 nan 0.000 0.462 34 L N 0.896 122.145 121.223 0.043 0.000 2.093 34 L HA -0.051 4.288 4.340 -0.000 0.000 0.208 34 L C 2.640 179.522 176.870 0.020 0.000 1.085 34 L CA 1.142 56.018 54.840 0.060 0.000 0.755 34 L CB -0.374 41.776 42.059 0.152 0.000 0.904 34 L HN 0.209 nan 8.230 nan 0.000 0.435 35 R N -0.438 120.071 120.500 0.014 0.000 2.148 35 R HA -0.204 4.136 4.340 -0.000 0.000 0.227 35 R C 2.247 178.531 176.300 -0.027 0.000 1.103 35 R CA 1.100 57.181 56.100 -0.032 0.000 0.983 35 R CB -0.181 30.114 30.300 -0.008 0.000 0.874 35 R HN 0.255 nan 8.270 nan 0.000 0.451 36 Q N -0.136 119.660 119.800 -0.007 0.000 2.167 36 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 36 Q C 1.105 177.097 176.000 -0.012 0.000 0.970 36 Q CA 1.877 57.675 55.803 -0.007 0.000 0.855 36 Q CB 0.138 28.875 28.738 -0.001 0.000 0.911 36 Q HN 0.418 nan 8.270 nan 0.000 0.438 37 G N -0.428 108.366 108.800 -0.011 0.000 2.175 37 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.244 37 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.244 37 G C 0.920 175.820 174.900 -0.001 0.000 0.982 37 G CA 0.592 45.686 45.100 -0.011 0.000 0.641 37 G HN 0.352 nan 8.290 nan 0.000 0.527 38 K N 1.057 121.459 120.400 0.002 0.000 2.057 38 K HA 0.168 4.488 4.320 -0.000 0.000 0.206 38 K C 1.716 178.321 176.600 0.009 0.000 1.050 38 K CA 1.262 57.551 56.287 0.003 0.000 0.935 38 K CB -0.242 32.258 32.500 -0.000 0.000 0.715 38 K HN 0.420 nan 8.250 nan 0.000 0.439 39 S N 0.420 116.131 115.700 0.018 0.000 2.549 39 S HA 0.055 4.524 4.470 -0.000 0.000 0.283 39 S C 0.663 175.277 174.600 0.023 0.000 1.320 39 S CA -0.386 57.829 58.200 0.025 0.000 1.058 39 S CB 0.491 63.711 63.200 0.033 0.000 0.882 39 S HN 0.109 nan 8.310 nan 0.000 0.498 40 K N 2.094 122.508 120.400 0.024 0.000 2.211 40 K HA 0.255 4.575 4.320 -0.000 0.000 0.201 40 K C 0.084 176.701 176.600 0.027 0.000 1.052 40 K CA 0.420 56.720 56.287 0.023 0.000 0.973 40 K CB -0.367 32.144 32.500 0.019 0.000 0.766 40 K HN 0.577 nan 8.250 nan 0.000 0.466 41 L N 0.169 121.410 121.223 0.029 0.000 2.472 41 L HA 0.502 4.842 4.340 -0.000 0.000 0.260 41 L C -1.411 175.473 176.870 0.024 0.000 0.963 41 L CA -0.914 53.943 54.840 0.028 0.000 0.829 41 L CB 1.854 43.928 42.059 0.025 0.000 1.348 41 L HN 0.107 nan 8.230 nan 0.000 0.408 42 I N 1.245 121.819 120.570 0.006 0.000 2.730 42 I HA 0.755 4.925 4.170 -0.000 0.000 0.298 42 I C -1.486 174.617 176.117 -0.023 0.000 1.089 42 I CA -0.824 60.471 61.300 -0.009 0.000 1.041 42 I CB 2.284 40.262 38.000 -0.037 0.000 1.235 42 I HN 0.535 nan 8.210 nan 0.000 0.423 43 I N 6.096 126.665 120.570 -0.001 0.000 2.436 43 I HA 0.473 4.643 4.170 -0.000 0.000 0.289 43 I C -0.599 175.514 176.117 -0.006 0.000 1.010 43 I CA -0.385 60.932 61.300 0.029 0.000 1.098 43 I CB 1.897 39.938 38.000 0.069 0.000 1.266 43 I HN 0.558 nan 8.210 nan 0.000 0.434 44 I N 5.322 125.859 120.570 -0.055 0.000 2.390 44 I HA 0.535 4.704 4.170 -0.000 0.000 0.283 44 I C 0.990 177.127 176.117 0.034 0.000 1.016 44 I CA -0.100 61.159 61.300 -0.068 0.000 1.151 44 I CB 1.433 39.336 38.000 -0.163 0.000 1.293 44 I HN 0.777 nan 8.210 nan 0.000 0.458 45 A N 5.831 128.676 122.820 0.042 0.000 2.016 45 A HA 0.519 4.839 4.320 -0.000 0.000 0.217 45 A C 1.104 178.730 177.584 0.070 0.000 1.162 45 A CA 1.061 53.184 52.037 0.143 0.000 0.662 45 A CB -0.144 18.868 19.000 0.021 0.000 0.812 45 A HN 0.703 nan 8.150 nan 0.000 0.450 46 A N -0.709 122.107 122.820 -0.007 0.000 2.387 46 A HA 0.589 4.909 4.320 -0.000 0.000 0.303 46 A C -0.287 177.282 177.584 -0.025 0.000 1.145 46 A CA -0.659 51.358 52.037 -0.034 0.000 0.801 46 A CB 0.372 19.345 19.000 -0.046 0.000 1.342 46 A HN 0.185 nan 8.150 nan 0.000 0.440 47 N N 1.307 119.982 118.700 -0.042 0.000 2.819 47 N HA 0.204 4.944 4.740 -0.000 0.000 0.284 47 N C 0.152 175.652 175.510 -0.015 0.000 1.196 47 N CA 0.332 53.365 53.050 -0.029 0.000 1.114 47 N CB -0.173 38.286 38.487 -0.047 0.000 1.437 47 N HN 0.669 nan 8.380 nan 0.000 0.518 48 T N 0.923 115.481 114.554 0.007 0.000 2.946 48 T HA 0.138 4.488 4.350 -0.000 0.000 0.311 48 T C -2.087 172.618 174.700 0.009 0.000 1.063 48 T CA -1.251 60.857 62.100 0.013 0.000 1.139 48 T CB 0.688 69.587 68.868 0.051 0.000 0.994 48 T HN 0.281 nan 8.240 nan 0.000 0.547 49 P HA 0.105 nan 4.420 nan 0.000 0.272 49 P C 1.323 178.626 177.300 0.005 0.000 1.240 49 P CA -0.576 62.519 63.100 -0.009 0.000 0.791 49 P CB 0.576 32.264 31.700 -0.021 0.000 0.978 50 V N 1.424 121.338 119.914 0.000 0.000 2.324 50 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 50 V C 2.536 178.638 176.094 0.014 0.000 1.060 50 V CA 1.991 64.295 62.300 0.006 0.000 1.042 50 V CB -1.686 30.134 31.823 -0.004 0.000 0.650 50 V HN 0.414 nan 8.190 nan 0.000 0.450 51 L N -0.634 120.592 121.223 0.005 0.000 2.017 51 L HA -0.104 4.235 4.340 -0.000 0.000 0.208 51 L C 2.844 179.722 176.870 0.013 0.000 1.073 51 L CA 1.518 56.359 54.840 0.002 0.000 0.745 51 L CB -0.866 41.187 42.059 -0.010 0.000 0.894 51 L HN 0.162 nan 8.230 nan 0.000 0.432 52 R N 0.594 121.104 120.500 0.017 0.000 2.115 52 R HA -0.079 4.261 4.340 -0.000 0.000 0.226 52 R C 2.181 178.541 176.300 0.100 0.000 1.100 52 R CA 1.034 57.169 56.100 0.059 0.000 0.980 52 R CB -0.468 29.841 30.300 0.015 0.000 0.875 52 R HN 0.419 nan 8.270 nan 0.000 0.445 53 K N 0.299 120.747 120.400 0.080 0.000 2.076 53 K HA -0.012 4.308 4.320 -0.000 0.000 0.204 53 K C 2.100 178.766 176.600 0.110 0.000 1.051 53 K CA 1.114 57.468 56.287 0.113 0.000 0.949 53 K CB 0.014 32.579 32.500 0.108 0.000 0.726 53 K HN -0.030 nan 8.250 nan 0.000 0.443 54 S N 0.938 116.682 115.700 0.073 0.000 2.402 54 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 54 S C 1.783 176.425 174.600 0.071 0.000 1.021 54 S CA 1.375 59.620 58.200 0.075 0.000 0.974 54 S CB -0.167 63.069 63.200 0.058 0.000 0.800 54 S HN 0.434 nan 8.310 nan 0.000 0.484 55 E N 0.365 120.564 120.200 -0.003 0.000 2.077 55 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 55 E C 1.963 178.357 176.600 -0.344 0.000 0.989 55 E CA 1.160 57.480 56.400 -0.134 0.000 0.800 55 E CB -0.174 29.421 29.700 -0.176 0.000 0.746 55 E HN 0.545 nan 8.360 nan 0.000 0.452 56 L N 0.578 121.651 121.223 -0.249 0.000 2.056 56 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 56 L C 2.428 179.318 176.870 0.034 0.000 1.078 56 L CA 1.327 56.049 54.840 -0.198 0.000 0.749 56 L CB -0.358 41.613 42.059 -0.146 0.000 0.901 56 L HN 0.142 nan 8.230 nan 0.000 0.433 57 E N -0.742 119.535 120.200 0.128 0.000 2.072 57 E HA -0.260 4.090 4.350 -0.000 0.000 0.191 57 E C 2.039 178.745 176.600 0.176 0.000 0.985 57 E CA 1.362 57.873 56.400 0.184 0.000 0.801 57 E CB -0.193 29.599 29.700 0.154 0.000 0.750 57 E HN 0.444 nan 8.360 nan 0.000 0.452 58 Y N 0.120 120.479 120.300 0.099 0.000 2.181 58 Y HA -0.301 4.249 4.550 -0.000 0.000 0.288 58 Y C 1.898 177.957 175.900 0.264 0.000 1.146 58 Y CA 1.495 59.690 58.100 0.157 0.000 1.164 58 Y CB -0.044 38.517 38.460 0.168 0.000 0.982 58 Y HN 0.048 nan 8.280 nan 0.000 0.515 59 Y N -0.282 120.153 120.300 0.225 0.000 2.224 59 Y HA -0.162 4.388 4.550 -0.000 0.000 0.289 59 Y C 2.638 178.559 175.900 0.035 0.000 1.146 59 Y CA 0.514 58.690 58.100 0.127 0.000 1.182 59 Y CB -1.494 37.021 38.460 0.091 0.000 0.983 59 Y HN 0.266 nan 8.280 nan 0.000 0.524 60 A N -0.046 122.902 122.820 0.214 0.000 1.908 60 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 60 A C 2.472 180.089 177.584 0.055 0.000 1.181 60 A CA 1.921 54.028 52.037 0.117 0.000 0.627 60 A CB -0.843 18.230 19.000 0.122 0.000 0.818 60 A HN 0.502 nan 8.150 nan 0.000 0.445 61 M N -0.644 118.963 119.600 0.012 0.000 2.132 61 M HA -0.048 4.432 4.480 -0.000 0.000 0.263 61 M C 1.853 178.093 176.300 -0.101 0.000 1.065 61 M CA 1.501 56.763 55.300 -0.064 0.000 1.122 61 M CB -0.254 32.265 32.600 -0.135 0.000 1.365 61 M HN 0.394 nan 8.290 nan 0.000 0.411 62 L N -0.373 120.777 121.223 -0.122 0.000 2.046 62 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 62 L C 1.919 178.762 176.870 -0.045 0.000 1.077 62 L CA 0.567 55.347 54.840 -0.099 0.000 0.747 62 L CB -0.631 41.381 42.059 -0.078 0.000 0.896 62 L HN 0.323 nan 8.230 nan 0.000 0.432 63 S N -1.309 114.382 115.700 -0.014 0.000 2.640 63 S HA 0.179 4.649 4.470 -0.000 0.000 0.262 63 S C 0.519 175.119 174.600 0.000 0.000 1.232 63 S CA -0.555 57.645 58.200 0.000 0.000 0.988 63 S CB 1.058 64.271 63.200 0.021 0.000 1.034 63 S HN 0.012 nan 8.310 nan 0.000 0.569 64 K N 0.386 120.790 120.400 0.007 0.000 2.894 64 K HA 0.535 4.855 4.320 -0.000 0.000 0.325 64 K C 0.136 176.750 176.600 0.024 0.000 0.984 64 K CA 0.602 56.896 56.287 0.011 0.000 1.266 64 K CB -0.276 32.230 32.500 0.010 0.000 1.423 64 K HN 1.056 nan 8.250 nan 0.000 0.614 65 T N -2.384 112.187 114.554 0.029 0.000 0.546 65 T HA -0.084 4.266 4.350 -0.000 0.000 0.774 65 T C -1.376 173.355 174.700 0.051 0.000 0.992 65 T CA -0.077 62.044 62.100 0.036 0.000 4.076 65 T CB -1.042 67.846 68.868 0.033 0.000 2.303 65 T HN 0.676 nan 8.240 nan 0.000 0.398 66 K N 0.050 120.483 120.400 0.055 0.000 2.346 66 K HA 0.921 5.241 4.320 -0.000 0.000 0.238 66 K C -1.228 175.414 176.600 0.069 0.000 1.039 66 K CA -1.110 55.223 56.287 0.077 0.000 0.861 66 K CB 2.427 34.975 32.500 0.080 0.000 1.278 66 K HN 0.900 nan 8.250 nan 0.000 0.460 67 V N 0.880 120.849 119.914 0.092 0.000 2.775 67 V HA 0.187 4.307 4.120 -0.000 0.000 0.295 67 V C -2.058 174.073 176.094 0.061 0.000 1.226 67 V CA -0.824 61.469 62.300 -0.012 0.000 0.934 67 V CB 1.412 33.178 31.823 -0.095 0.000 1.056 67 V HN 0.795 nan 8.190 nan 0.000 0.436 68 Y N 4.825 125.041 120.300 -0.140 0.000 2.334 68 Y HA 0.644 5.194 4.550 -0.000 0.000 0.336 68 Y C -0.792 175.033 175.900 -0.124 0.000 0.960 68 Y CA -0.782 57.308 58.100 -0.018 0.000 1.164 68 Y CB 1.352 39.827 38.460 0.025 0.000 1.155 68 Y HN 0.638 nan 8.280 nan 0.000 0.478 69 Y N 8.004 128.077 120.300 -0.379 0.000 2.691 69 Y HA 0.097 4.647 4.550 -0.000 0.000 0.338 69 Y C 0.775 176.380 175.900 -0.493 0.000 1.148 69 Y CA -0.537 57.379 58.100 -0.306 0.000 1.430 69 Y CB -0.174 38.150 38.460 -0.227 0.000 1.303 69 Y HN 0.780 nan 8.280 nan 0.000 0.499 70 F N 2.692 122.495 119.950 -0.246 0.000 2.075 70 F HA -0.298 4.228 4.527 -0.000 0.000 0.297 70 F C 2.029 177.812 175.800 -0.028 0.000 1.113 70 F CA 2.279 60.265 58.000 -0.023 0.000 1.218 70 F CB -0.213 38.877 39.000 0.150 0.000 0.984 70 F HN 0.680 nan 8.300 nan 0.000 0.472 71 Q N -1.422 118.339 119.800 -0.065 0.000 2.204 71 Q HA -0.220 4.120 4.340 -0.000 0.000 0.158 71 Q C 0.636 176.475 176.000 -0.269 0.000 0.604 71 Q CA 1.212 56.934 55.803 -0.135 0.000 1.414 71 Q CB -2.899 25.798 28.738 -0.068 0.000 1.448 71 Q HN 0.579 nan 8.270 nan 0.000 0.905 72 G N 0.218 108.645 108.800 -0.620 0.000 2.364 72 G HA2 0.469 4.429 3.960 -0.000 0.000 0.267 72 G HA3 0.469 4.429 3.960 -0.000 0.000 0.267 72 G C 0.994 175.729 174.900 -0.275 0.000 1.233 72 G CA -0.087 44.700 45.100 -0.521 0.000 0.885 72 G HN 0.538 nan 8.290 nan 0.000 0.490 73 G N 2.110 110.828 108.800 -0.136 0.000 2.527 73 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 73 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 73 G C 1.419 176.315 174.900 -0.007 0.000 1.117 73 G CA 0.805 45.871 45.100 -0.058 0.000 0.759 73 G HN 0.705 nan 8.290 nan 0.000 0.556 74 N N 0.426 119.128 118.700 0.004 0.000 2.104 74 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 74 N C 0.957 176.547 175.510 0.133 0.000 1.024 74 N CA 0.835 53.924 53.050 0.064 0.000 0.853 74 N CB -0.113 38.419 38.487 0.074 0.000 1.008 74 N HN 0.202 nan 8.380 nan 0.000 0.424 75 N N 0.473 119.321 118.700 0.246 0.000 2.746 75 N HA -0.173 4.567 4.740 -0.000 0.000 0.250 75 N C -0.442 175.176 175.510 0.180 0.000 1.055 75 N CA 0.391 53.586 53.050 0.241 0.000 0.699 75 N CB -1.090 37.443 38.487 0.077 0.000 0.919 75 N HN 0.480 nan 8.380 nan 0.000 0.548 76 E N -0.224 120.104 120.200 0.213 0.000 2.347 76 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 76 E C 1.759 178.330 176.600 -0.048 0.000 1.008 76 E CA 0.627 57.070 56.400 0.071 0.000 0.852 76 E CB 0.159 29.914 29.700 0.092 0.000 0.783 76 E HN 0.433 nan 8.360 nan 0.000 0.505 77 L N 0.641 121.783 121.223 -0.134 0.000 2.191 77 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 77 L C 2.234 179.139 176.870 0.058 0.000 1.103 77 L CA 1.482 56.252 54.840 -0.117 0.000 0.769 77 L CB -0.471 41.499 42.059 -0.148 0.000 0.908 77 L HN 0.152 nan 8.230 nan 0.000 0.438 78 G N -2.149 106.733 108.800 0.137 0.000 2.479 78 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 78 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 78 G C 1.461 176.417 174.900 0.093 0.000 1.115 78 G CA 1.213 46.446 45.100 0.222 0.000 0.757 78 G HN 0.400 nan 8.290 nan 0.000 0.560 79 T N 1.409 115.983 114.554 0.034 0.000 2.788 79 T HA 0.035 4.385 4.350 -0.000 0.000 0.268 79 T C 2.813 177.495 174.700 -0.031 0.000 1.044 79 T CA 1.397 63.497 62.100 0.000 0.000 1.139 79 T CB -0.262 68.600 68.868 -0.011 0.000 0.867 79 T HN 0.385 nan 8.240 nan 0.000 0.454 80 A N 1.003 123.790 122.820 -0.055 0.000 1.855 80 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 80 A C 2.544 180.037 177.584 -0.150 0.000 1.191 80 A CA 1.287 53.264 52.037 -0.099 0.000 0.613 80 A CB -0.914 18.013 19.000 -0.121 0.000 0.829 80 A HN 0.352 nan 8.150 nan 0.000 0.442 81 V N -0.889 118.924 119.914 -0.168 0.000 2.667 81 V HA 0.288 4.408 4.120 -0.000 0.000 0.252 81 V C 1.245 177.180 176.094 -0.265 0.000 1.065 81 V CA 1.025 63.130 62.300 -0.326 0.000 1.083 81 V CB -1.332 30.187 31.823 -0.507 0.000 0.692 81 V HN 1.281 nan 8.190 nan 0.000 0.468 82 G N 0.108 108.834 108.800 -0.123 0.000 3.187 82 G HA2 -0.082 3.877 3.960 -0.000 0.000 0.682 82 G HA3 -0.082 3.877 3.960 -0.000 0.000 0.682 82 G C -0.155 174.745 174.900 0.000 0.000 1.266 82 G CA -0.023 45.033 45.100 -0.073 0.000 0.902 82 G HN 0.074 nan 8.290 nan 0.000 0.589 83 K N 1.252 121.668 120.400 0.028 0.000 2.280 83 K HA 0.127 4.447 4.320 -0.000 0.000 0.202 83 K C 2.581 179.236 176.600 0.091 0.000 1.047 83 K CA 1.678 58.000 56.287 0.059 0.000 0.942 83 K CB -0.231 32.292 32.500 0.038 0.000 0.739 83 K HN 0.600 nan 8.250 nan 0.000 0.457 84 L N -0.585 120.688 121.223 0.083 0.000 2.079 84 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 84 L C 0.983 177.950 176.870 0.161 0.000 1.081 84 L CA 0.273 55.170 54.840 0.095 0.000 0.752 84 L CB -0.553 41.542 42.059 0.060 0.000 0.896 84 L HN 0.096 nan 8.230 nan 0.000 0.433 85 F N 2.944 122.900 119.950 0.009 0.000 2.574 85 F HA -0.002 4.525 4.527 -0.000 0.000 0.332 85 F C 1.840 177.654 175.800 0.023 0.000 1.289 85 F CA -0.451 57.558 58.000 0.015 0.000 1.029 85 F CB -0.151 38.851 39.000 0.003 0.000 1.346 85 F HN 0.044 nan 8.300 nan 0.000 0.647 86 R N 2.761 123.325 120.500 0.107 0.000 2.115 86 R HA 0.021 4.361 4.340 -0.000 0.000 0.226 86 R C 0.053 176.318 176.300 -0.058 0.000 1.100 86 R CA 1.343 57.462 56.100 0.031 0.000 0.980 86 R CB -0.814 29.505 30.300 0.031 0.000 0.875 86 R HN 0.335 nan 8.270 nan 0.000 0.445 87 V N -1.747 118.082 119.914 -0.142 0.000 2.604 87 V HA 0.832 4.952 4.120 -0.000 0.000 0.305 87 V C -0.329 175.364 176.094 -0.669 0.000 1.043 87 V CA -0.662 61.479 62.300 -0.264 0.000 0.888 87 V CB 1.803 33.537 31.823 -0.148 0.000 0.995 87 V HN 0.191 nan 8.190 nan 0.000 0.429 88 G N 2.853 111.175 108.800 -0.796 0.000 2.626 88 G HA2 0.625 4.585 3.960 -0.000 0.000 0.304 88 G HA3 0.625 4.585 3.960 -0.000 0.000 0.304 88 G C -1.254 173.299 174.900 -0.578 0.000 1.385 88 G CA -0.632 43.544 45.100 -1.540 0.000 0.957 88 G HN 1.070 nan 8.290 nan 0.000 0.504 89 V N 2.816 122.576 119.914 -0.256 0.000 2.409 89 V HA 0.590 4.710 4.120 -0.000 0.000 0.290 89 V C -0.402 175.860 176.094 0.279 0.000 1.017 89 V CA -0.677 61.666 62.300 0.072 0.000 0.841 89 V CB 1.382 33.277 31.823 0.119 0.000 1.003 89 V HN 0.572 nan 8.190 nan 0.000 0.426 90 V N 3.142 123.165 119.914 0.181 0.000 2.841 90 V HA 0.627 4.747 4.120 -0.000 0.000 0.310 90 V C -0.165 175.989 176.094 0.099 0.000 1.090 90 V CA -0.344 62.070 62.300 0.191 0.000 0.930 90 V CB 2.544 34.464 31.823 0.162 0.000 1.014 90 V HN 0.816 nan 8.190 nan 0.000 0.425 91 S N 3.678 119.442 115.700 0.107 0.000 2.532 91 S HA 0.747 5.217 4.470 -0.000 0.000 0.301 91 S C -0.682 173.987 174.600 0.114 0.000 1.083 91 S CA -0.468 57.781 58.200 0.081 0.000 1.025 91 S CB 1.575 64.815 63.200 0.066 0.000 1.056 91 S HN 0.543 nan 8.310 nan 0.000 0.494 92 I N 3.102 123.724 120.570 0.086 0.000 2.433 92 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 92 I C -1.133 175.023 176.117 0.065 0.000 1.001 92 I CA -0.509 60.852 61.300 0.102 0.000 1.119 92 I CB 1.442 39.491 38.000 0.081 0.000 1.289 92 I HN 0.368 nan 8.210 nan 0.000 0.438 93 L N 4.416 125.675 121.223 0.059 0.000 2.183 93 L HA 0.367 4.707 4.340 -0.000 0.000 0.253 93 L C 0.234 177.111 176.870 0.011 0.000 1.048 93 L CA -0.649 54.202 54.840 0.019 0.000 0.890 93 L CB 0.822 42.875 42.059 -0.009 0.000 1.476 93 L HN 0.442 nan 8.230 nan 0.000 0.455 94 E N 0.385 120.579 120.200 -0.010 0.000 2.603 94 E HA -0.021 4.329 4.350 -0.000 0.000 0.242 94 E C 0.506 177.099 176.600 -0.013 0.000 1.083 94 E CA 0.412 56.805 56.400 -0.011 0.000 0.950 94 E CB 0.625 30.313 29.700 -0.020 0.000 0.952 94 E HN 0.630 nan 8.360 nan 0.000 0.498 95 A N 4.077 126.901 122.820 0.007 0.000 2.014 95 A HA 0.084 4.404 4.320 -0.000 0.000 0.218 95 A C 1.670 179.257 177.584 0.004 0.000 1.163 95 A CA 0.937 52.986 52.037 0.019 0.000 0.652 95 A CB -0.235 18.786 19.000 0.034 0.000 0.808 95 A HN 1.053 nan 8.150 nan 0.000 0.449 96 G N -1.355 107.443 108.800 -0.004 0.000 2.131 96 G HA2 -0.071 3.888 3.960 -0.000 0.000 0.201 96 G HA3 -0.071 3.888 3.960 -0.000 0.000 0.201 96 G C -0.213 174.685 174.900 -0.002 0.000 1.000 96 G CA 0.690 45.786 45.100 -0.006 0.000 0.680 96 G HN 0.908 nan 8.290 nan 0.000 0.514 97 D N -1.837 118.563 120.400 0.001 0.000 2.865 97 D HA 0.667 5.307 4.640 -0.000 0.000 0.343 97 D C -0.233 176.068 176.300 0.002 0.000 1.372 97 D CA 0.837 54.837 54.000 0.001 0.000 0.862 97 D CB 0.652 41.454 40.800 0.003 0.000 1.425 97 D HN 0.902 nan 8.370 nan 0.000 0.501 98 S N -0.476 115.224 115.700 0.000 0.000 4.685 98 S HA 0.034 4.504 4.470 -0.000 0.000 0.042 98 S C -0.721 173.878 174.600 -0.002 0.000 0.860 98 S CA 0.548 58.748 58.200 0.001 0.000 0.891 98 S CB -1.454 61.749 63.200 0.006 0.000 0.380 98 S HN 0.560 nan 8.310 nan 0.000 0.801 99 D N 1.242 121.638 120.400 -0.006 0.000 2.323 99 D HA 0.089 4.729 4.640 -0.000 0.000 0.209 99 D C 1.770 178.064 176.300 -0.011 0.000 0.973 99 D CA 0.384 54.380 54.000 -0.007 0.000 0.874 99 D CB 0.030 40.825 40.800 -0.008 0.000 0.930 99 D HN 0.605 nan 8.370 nan 0.000 0.521 100 I N 0.191 120.752 120.570 -0.015 0.000 2.208 100 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 100 I C 2.003 178.106 176.117 -0.023 0.000 1.097 100 I CA 1.043 62.327 61.300 -0.026 0.000 1.363 100 I CB -0.010 37.969 38.000 -0.034 0.000 1.051 100 I HN 0.157 nan 8.210 nan 0.000 0.413 101 L N 0.468 121.684 121.223 -0.010 0.000 2.046 101 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 101 L C 2.306 179.177 176.870 0.002 0.000 1.077 101 L CA 2.500 57.339 54.840 -0.001 0.000 0.747 101 L CB -1.142 40.920 42.059 0.006 0.000 0.896 101 L HN 0.229 nan 8.230 nan 0.000 0.432 102 T N -1.103 113.451 114.554 0.000 0.000 2.737 102 T HA -0.146 4.204 4.350 -0.000 0.000 0.265 102 T C 1.753 176.454 174.700 0.001 0.000 1.038 102 T CA 1.878 63.980 62.100 0.003 0.000 1.144 102 T CB -0.677 68.192 68.868 0.002 0.000 0.866 102 T HN 0.436 nan 8.240 nan 0.000 0.434 103 T N 2.248 116.797 114.554 -0.008 0.000 2.684 103 T HA -0.036 4.314 4.350 -0.000 0.000 0.267 103 T C 1.814 176.508 174.700 -0.011 0.000 1.036 103 T CA 0.878 62.971 62.100 -0.012 0.000 1.148 103 T CB -0.449 68.405 68.868 -0.024 0.000 0.863 103 T HN 0.082 nan 8.240 nan 0.000 0.436 104 L N 0.836 122.047 121.223 -0.020 0.000 2.291 104 L HA 0.361 4.701 4.340 -0.000 0.000 0.214 104 L C 1.421 178.313 176.870 0.036 0.000 1.120 104 L CA 0.237 55.072 54.840 -0.008 0.000 0.799 104 L CB -1.130 40.889 42.059 -0.065 0.000 0.925 104 L HN 0.186 nan 8.230 nan 0.000 0.446 105 A N 0.000 122.839 122.820 0.031 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.062 52.037 0.041 0.000 0.836 105 A CB 0.000 19.018 19.000 0.029 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486