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 2w3o_1_A DATA FIRST_RESID 8 DATA SEQUENCE GRLWLESPPG EAPPIFLPSD GQALVLGRGP LTQVTDRKCS RTQVELVADP DATA SEQUENCE ETRTVAVKQL GVNPSTTGTQ ELKPGLEGSL GVGDTLYLVN GEHPLTLRWE 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 8 G C 0.000 174.523 174.900 -0.629 0.000 0.946 8 G CA 0.000 44.863 45.100 -0.396 0.000 0.502 9 R N -0.316 119.565 120.500 -1.031 0.000 2.604 9 R HA 0.621 4.962 4.340 0.001 0.000 0.281 9 R C -1.490 174.729 176.300 -0.135 0.000 1.020 9 R CA -0.892 54.991 56.100 -0.361 0.000 0.899 9 R CB 1.548 31.798 30.300 -0.084 0.000 1.205 9 R HN 0.448 nan 8.270 nan 0.000 0.450 10 L N 3.636 124.978 121.223 0.199 0.000 2.371 10 L HA 0.537 4.877 4.340 0.001 0.000 0.272 10 L C -0.253 176.817 176.870 0.332 0.000 1.124 10 L CA -0.420 54.604 54.840 0.308 0.000 0.816 10 L CB 0.714 42.947 42.059 0.290 0.000 1.129 10 L HN 0.663 nan 8.230 nan 0.000 0.448 11 W N 3.295 124.565 121.300 -0.049 0.000 3.075 11 W HA 0.585 5.246 4.660 0.001 0.000 0.334 11 W C -2.353 174.053 176.519 -0.188 0.000 1.243 11 W CA -1.147 56.043 57.345 -0.258 0.000 1.170 11 W CB 1.000 30.017 29.460 -0.738 0.000 1.452 11 W HN 0.173 nan 8.180 nan 0.000 0.572 12 L N 2.085 123.276 121.223 -0.052 0.000 2.296 12 L HA 0.345 4.686 4.340 0.001 0.000 0.286 12 L C 0.176 176.994 176.870 -0.086 0.000 1.023 12 L CA -0.497 54.241 54.840 -0.170 0.000 0.812 12 L CB 1.773 43.783 42.059 -0.081 0.000 1.223 12 L HN 0.489 nan 8.230 nan 0.000 0.421 13 E N 2.409 122.425 120.200 -0.307 0.000 2.146 13 E HA 0.335 4.686 4.350 0.001 0.000 0.282 13 E C -0.861 175.702 176.600 -0.061 0.000 0.989 13 E CA -0.375 55.951 56.400 -0.124 0.000 0.799 13 E CB 1.230 30.713 29.700 -0.362 0.000 1.088 13 E HN 0.577 nan 8.360 nan 0.000 0.397 14 S N 4.369 120.083 115.700 0.024 0.000 2.693 14 S HA 0.393 4.864 4.470 0.001 0.000 0.276 14 S C -2.330 172.280 174.600 0.016 0.000 1.192 14 S CA -1.168 57.035 58.200 0.005 0.000 0.994 14 S CB 1.043 64.256 63.200 0.023 0.000 1.012 14 S HN 0.543 nan 8.310 nan 0.000 0.550 15 P HA 0.124 nan 4.420 nan 0.000 0.267 15 P C -2.494 174.824 177.300 0.030 0.000 1.201 15 P CA -0.789 62.321 63.100 0.017 0.000 0.775 15 P CB -0.352 31.361 31.700 0.022 0.000 0.854 16 P HA 0.009 nan 4.420 nan 0.000 0.267 16 P C 0.834 178.151 177.300 0.028 0.000 1.205 16 P CA 0.866 63.986 63.100 0.034 0.000 0.765 16 P CB 0.225 31.944 31.700 0.031 0.000 0.828 17 G N 2.044 110.860 108.800 0.027 0.000 2.179 17 G HA2 -0.238 3.722 3.960 0.001 0.000 0.260 17 G HA3 -0.238 3.722 3.960 0.001 0.000 0.260 17 G C 0.287 175.200 174.900 0.021 0.000 0.977 17 G CA 0.283 45.396 45.100 0.021 0.000 0.641 17 G HN 0.569 nan 8.290 nan 0.000 0.533 18 E N 0.097 120.312 120.200 0.025 0.000 3.400 18 E HA 0.679 5.029 4.350 0.001 0.000 0.416 18 E C 1.219 177.832 176.600 0.022 0.000 0.439 18 E CA -0.372 56.043 56.400 0.025 0.000 2.569 18 E CB 0.234 29.952 29.700 0.030 0.000 2.190 18 E HN 0.654 nan 8.360 nan 0.000 0.497 19 A N 2.201 125.034 122.820 0.022 0.000 2.445 19 A HA 0.237 4.558 4.320 0.001 0.000 0.242 19 A C -2.058 175.540 177.584 0.024 0.000 1.075 19 A CA -0.994 51.053 52.037 0.018 0.000 0.777 19 A CB -0.517 18.491 19.000 0.013 0.000 1.013 19 A HN 0.208 nan 8.150 nan 0.000 0.493 20 P HA 0.257 nan 4.420 nan 0.000 0.273 20 P C -2.636 174.665 177.300 0.002 0.000 1.250 20 P CA -1.230 61.872 63.100 0.004 0.000 0.793 20 P CB -0.768 30.931 31.700 -0.001 0.000 1.011 21 P HA 0.152 nan 4.420 nan 0.000 0.265 21 P C -0.336 176.875 177.300 -0.148 0.000 1.193 21 P CA 0.644 63.672 63.100 -0.121 0.000 0.765 21 P CB 0.048 31.349 31.700 -0.665 0.000 0.823 22 I N 3.967 124.491 120.570 -0.077 0.000 2.307 22 I HA 0.220 4.391 4.170 0.001 0.000 0.287 22 I C 0.055 176.106 176.117 -0.109 0.000 1.054 22 I CA -0.592 60.679 61.300 -0.048 0.000 1.218 22 I CB -0.060 37.945 38.000 0.008 0.000 1.398 22 I HN 0.179 nan 8.210 nan 0.000 0.475 23 F N 6.332 126.341 119.950 0.099 0.000 2.504 23 F HA 0.247 4.774 4.527 0.001 0.000 0.369 23 F C 0.558 176.406 175.800 0.080 0.000 1.082 23 F CA -0.104 57.955 58.000 0.097 0.000 1.216 23 F CB 0.389 39.395 39.000 0.010 0.000 1.108 23 F HN 0.225 nan 8.300 nan 0.000 0.554 24 L N 5.460 126.825 121.223 0.237 0.000 2.395 24 L HA 0.314 4.655 4.340 0.001 0.000 0.269 24 L C -2.004 174.956 176.870 0.150 0.000 1.133 24 L CA -2.099 52.836 54.840 0.157 0.000 0.812 24 L CB 0.275 42.411 42.059 0.129 0.000 1.125 24 L HN 0.362 nan 8.230 nan 0.000 0.452 25 P HA -0.006 nan 4.420 nan 0.000 0.262 25 P C 0.042 177.394 177.300 0.086 0.000 1.199 25 P CA 0.065 63.215 63.100 0.082 0.000 0.763 25 P CB 0.444 32.181 31.700 0.061 0.000 0.790 26 S N 0.046 115.795 115.700 0.081 0.000 2.743 26 S HA 0.140 4.611 4.470 0.001 0.000 0.230 26 S C 1.052 175.691 174.600 0.066 0.000 0.950 26 S CA 0.373 58.625 58.200 0.086 0.000 0.976 26 S CB -0.654 62.597 63.200 0.085 0.000 0.779 26 S HN 0.519 nan 8.310 nan 0.000 0.487 27 D N -0.040 120.392 120.400 0.054 0.000 2.503 27 D HA 0.524 5.165 4.640 0.001 0.000 0.218 27 D C 1.237 177.559 176.300 0.037 0.000 1.183 27 D CA 0.162 54.186 54.000 0.041 0.000 0.827 27 D CB -0.508 40.310 40.800 0.031 0.000 1.034 27 D HN 0.673 nan 8.370 nan 0.000 0.510 28 G N 0.188 109.014 108.800 0.043 0.000 2.195 28 G HA2 -0.259 3.702 3.960 0.001 0.000 0.246 28 G HA3 -0.259 3.702 3.960 0.001 0.000 0.246 28 G C 0.552 175.471 174.900 0.033 0.000 0.984 28 G CA 0.266 45.388 45.100 0.036 0.000 0.633 28 G HN 0.680 nan 8.290 nan 0.000 0.525 29 Q N 0.727 120.547 119.800 0.033 0.000 2.361 29 Q HA 0.525 4.866 4.340 0.001 0.000 0.276 29 Q C 0.734 176.753 176.000 0.032 0.000 1.022 29 Q CA 0.295 56.116 55.803 0.030 0.000 0.898 29 Q CB 0.939 29.695 28.738 0.030 0.000 1.246 29 Q HN 0.788 nan 8.270 nan 0.000 0.410 30 A N 2.284 125.120 122.820 0.027 0.000 2.371 30 A HA 0.410 4.731 4.320 0.001 0.000 0.257 30 A C -0.742 176.859 177.584 0.028 0.000 1.089 30 A CA -0.403 51.650 52.037 0.026 0.000 0.794 30 A CB 0.360 19.373 19.000 0.021 0.000 1.029 30 A HN 0.565 nan 8.150 nan 0.000 0.488 31 L N 2.782 124.022 121.223 0.029 0.000 2.356 31 L HA 0.623 4.964 4.340 0.001 0.000 0.277 31 L C -0.869 176.014 176.870 0.022 0.000 0.996 31 L CA -0.259 54.598 54.840 0.029 0.000 0.822 31 L CB 1.978 44.059 42.059 0.037 0.000 1.256 31 L HN 0.387 nan 8.230 nan 0.000 0.413 32 V N 6.557 126.482 119.914 0.019 0.000 2.370 32 V HA 0.484 4.605 4.120 0.001 0.000 0.279 32 V C 0.071 176.172 176.094 0.012 0.000 1.029 32 V CA -0.371 61.937 62.300 0.014 0.000 0.870 32 V CB 1.225 33.055 31.823 0.012 0.000 0.984 32 V HN 0.646 nan 8.190 nan 0.000 0.451 33 L N 4.128 125.356 121.223 0.009 0.000 2.323 33 L HA 1.021 5.362 4.340 0.001 0.000 0.265 33 L C 0.639 177.509 176.870 0.001 0.000 1.012 33 L CA -0.214 54.628 54.840 0.005 0.000 0.820 33 L CB 2.264 44.325 42.059 0.004 0.000 1.334 33 L HN 0.819 nan 8.230 nan 0.000 0.427 34 G N 0.640 109.435 108.800 -0.008 0.000 2.485 34 G HA2 0.144 4.104 3.960 0.001 0.000 0.182 34 G HA3 0.144 4.104 3.960 0.001 0.000 0.182 34 G C -1.575 173.303 174.900 -0.037 0.000 1.172 34 G CA -0.875 44.217 45.100 -0.014 0.000 0.996 34 G HN 0.519 nan 8.290 nan 0.000 0.496 35 R N 0.542 121.016 120.500 -0.044 0.000 2.351 35 R HA 0.530 4.871 4.340 0.001 0.000 0.318 35 R C 0.226 176.502 176.300 -0.039 0.000 1.055 35 R CA 1.058 57.121 56.100 -0.061 0.000 0.968 35 R CB -0.213 30.054 30.300 -0.055 0.000 0.974 35 R HN 1.629 nan 8.270 nan 0.000 0.439 36 G N 4.230 113.006 108.800 -0.041 0.000 2.321 36 G HA2 0.068 4.029 3.960 0.001 0.000 0.298 36 G HA3 0.068 4.029 3.960 0.001 0.000 0.298 36 G C -2.595 172.292 174.900 -0.022 0.000 1.385 36 G CA -0.836 44.249 45.100 -0.024 0.000 0.856 36 G HN 0.376 nan 8.290 nan 0.000 0.584 37 P HA -0.044 nan 4.420 nan 0.000 0.219 37 P C 2.023 179.320 177.300 -0.004 0.000 1.146 37 P CA 0.711 63.806 63.100 -0.008 0.000 0.808 37 P CB 0.361 32.059 31.700 -0.003 0.000 0.779 38 L N -0.054 121.168 121.223 -0.002 0.000 2.027 38 L HA -0.110 4.231 4.340 0.001 0.000 0.206 38 L C 2.596 179.465 176.870 -0.002 0.000 1.074 38 L CA 2.420 57.262 54.840 0.003 0.000 0.745 38 L CB -1.277 40.787 42.059 0.008 0.000 0.898 38 L HN 0.150 nan 8.230 nan 0.000 0.433 39 T N -4.671 109.875 114.554 -0.013 0.000 3.065 39 T HA -0.016 4.335 4.350 0.001 0.000 0.252 39 T C 0.990 175.676 174.700 -0.025 0.000 1.099 39 T CA 0.016 62.104 62.100 -0.019 0.000 1.063 39 T CB 0.174 69.020 68.868 -0.036 0.000 0.948 39 T HN 0.361 nan 8.240 nan 0.000 0.506 40 Q N -0.132 119.652 119.800 -0.027 0.000 2.468 40 Q HA -0.130 4.211 4.340 0.001 0.000 0.256 40 Q C -0.716 175.251 176.000 -0.055 0.000 0.984 40 Q CA 0.251 56.037 55.803 -0.029 0.000 1.110 40 Q CB -2.149 26.582 28.738 -0.011 0.000 1.527 40 Q HN 0.510 nan 8.270 nan 0.000 0.535 41 V N 1.125 120.977 119.914 -0.102 0.000 2.461 41 V HA 0.141 4.261 4.120 0.001 0.000 0.275 41 V C 1.425 177.428 176.094 -0.151 0.000 1.047 41 V CA 0.936 63.112 62.300 -0.206 0.000 0.955 41 V CB 1.393 32.991 31.823 -0.374 0.000 0.988 41 V HN 0.439 nan 8.190 nan 0.000 0.471 42 T N -0.694 113.787 114.554 -0.122 0.000 3.054 42 T HA 0.076 4.426 4.350 0.001 0.000 0.255 42 T C 0.481 175.147 174.700 -0.056 0.000 1.035 42 T CA -0.322 61.738 62.100 -0.067 0.000 0.941 42 T CB -0.103 68.746 68.868 -0.032 0.000 1.026 42 T HN 0.540 nan 8.240 nan 0.000 0.533 43 D N 2.328 122.673 120.400 -0.092 0.000 2.426 43 D HA 0.037 4.678 4.640 0.001 0.000 0.261 43 D C 1.259 177.555 176.300 -0.007 0.000 1.245 43 D CA -0.215 53.777 54.000 -0.014 0.000 0.917 43 D CB 0.716 41.540 40.800 0.041 0.000 1.123 43 D HN 0.014 nan 8.370 nan 0.000 0.508 44 R N 3.606 124.113 120.500 0.012 0.000 2.200 44 R HA -0.103 4.237 4.340 0.001 0.000 0.234 44 R C 1.481 177.794 176.300 0.021 0.000 1.127 44 R CA 0.629 56.735 56.100 0.011 0.000 0.989 44 R CB -0.100 30.207 30.300 0.012 0.000 0.869 44 R HN 0.459 nan 8.270 nan 0.000 0.459 45 K N 0.165 120.588 120.400 0.039 0.000 2.283 45 K HA -0.048 4.272 4.320 0.001 0.000 0.202 45 K C 0.971 177.600 176.600 0.049 0.000 1.048 45 K CA 0.197 56.513 56.287 0.047 0.000 0.948 45 K CB -0.572 31.966 32.500 0.064 0.000 0.742 45 K HN 0.080 nan 8.250 nan 0.000 0.458 46 C N 2.388 121.713 119.300 0.043 0.000 2.514 46 C HA 0.277 4.737 4.460 0.001 0.000 0.392 46 C C 1.112 176.106 174.990 0.007 0.000 1.294 46 C CA -0.667 58.367 59.018 0.027 0.000 1.957 46 C CB -0.141 27.585 27.740 -0.023 0.000 2.541 46 C HN 0.410 nan 8.230 nan 0.000 0.569 47 S N 3.716 119.424 115.700 0.013 0.000 2.585 47 S HA 0.213 4.684 4.470 0.001 0.000 0.273 47 S C 1.323 175.922 174.600 -0.002 0.000 1.339 47 S CA -0.162 58.042 58.200 0.006 0.000 1.028 47 S CB 0.475 63.682 63.200 0.011 0.000 0.906 47 S HN 0.865 nan 8.310 nan 0.000 0.528 48 R N 0.727 121.225 120.500 -0.004 0.000 2.189 48 R HA -0.017 4.323 4.340 0.001 0.000 0.223 48 R C 0.633 176.932 176.300 -0.002 0.000 1.092 48 R CA 1.412 57.508 56.100 -0.006 0.000 0.989 48 R CB -0.237 30.060 30.300 -0.005 0.000 0.876 48 R HN 0.762 nan 8.270 nan 0.000 0.457 49 T N -2.716 111.840 114.554 0.003 0.000 3.401 49 T HA 0.191 4.542 4.350 0.001 0.000 0.341 49 T C 0.369 175.075 174.700 0.009 0.000 1.674 49 T CA -0.744 61.360 62.100 0.006 0.000 1.600 49 T CB 1.402 70.274 68.868 0.007 0.000 0.974 49 T HN -0.136 nan 8.240 nan 0.000 0.672 50 Q N 2.244 122.050 119.800 0.010 0.000 2.096 50 Q HA 0.160 4.500 4.340 0.001 0.000 0.197 50 Q C 0.675 176.686 176.000 0.020 0.000 0.964 50 Q CA 1.228 57.041 55.803 0.017 0.000 0.838 50 Q CB 0.085 28.836 28.738 0.022 0.000 0.906 50 Q HN 0.798 nan 8.270 nan 0.000 0.444 51 V N -2.164 117.760 119.914 0.017 0.000 3.007 51 V HA 0.597 4.718 4.120 0.001 0.000 0.311 51 V C -1.028 175.075 176.094 0.015 0.000 1.120 51 V CA -1.137 61.174 62.300 0.017 0.000 0.980 51 V CB 1.836 33.671 31.823 0.019 0.000 1.033 51 V HN 0.168 nan 8.190 nan 0.000 0.429 52 E N 2.466 122.675 120.200 0.015 0.000 2.158 52 E HA 0.653 5.003 4.350 0.001 0.000 0.271 52 E C -1.689 174.921 176.600 0.016 0.000 0.911 52 E CA -0.765 55.644 56.400 0.015 0.000 0.767 52 E CB 1.828 31.537 29.700 0.015 0.000 1.120 52 E HN 0.795 nan 8.360 nan 0.000 0.405 53 L N 3.920 125.154 121.223 0.019 0.000 2.341 53 L HA 0.516 4.857 4.340 0.001 0.000 0.278 53 L C -0.774 176.111 176.870 0.026 0.000 1.005 53 L CA -1.126 53.727 54.840 0.020 0.000 0.818 53 L CB 1.931 44.002 42.059 0.020 0.000 1.259 53 L HN 0.307 nan 8.230 nan 0.000 0.418 54 V N 2.728 122.658 119.914 0.026 0.000 2.349 54 V HA 0.497 4.618 4.120 0.001 0.000 0.284 54 V C 0.408 176.524 176.094 0.037 0.000 1.014 54 V CA -0.499 61.820 62.300 0.031 0.000 0.826 54 V CB 1.551 33.389 31.823 0.025 0.000 1.009 54 V HN 0.875 nan 8.190 nan 0.000 0.431 55 A N 3.361 126.211 122.820 0.051 0.000 2.388 55 A HA 0.578 4.898 4.320 0.001 0.000 0.257 55 A C -0.120 177.504 177.584 0.067 0.000 1.095 55 A CA -0.153 51.923 52.037 0.066 0.000 0.791 55 A CB 0.459 19.515 19.000 0.092 0.000 1.029 55 A HN 0.777 nan 8.150 nan 0.000 0.489 56 D N 2.491 122.931 120.400 0.066 0.000 2.438 56 D HA 0.428 5.069 4.640 0.001 0.000 0.257 56 D C -2.088 174.261 176.300 0.082 0.000 1.148 56 D CA -1.928 52.108 54.000 0.060 0.000 0.902 56 D CB 1.383 42.202 40.800 0.032 0.000 1.062 56 D HN 0.099 nan 8.370 nan 0.000 0.518 57 P HA -0.076 nan 4.420 nan 0.000 0.218 57 P C 1.238 178.604 177.300 0.109 0.000 1.149 57 P CA 1.389 64.616 63.100 0.212 0.000 0.817 57 P CB 0.306 32.150 31.700 0.240 0.000 0.785 58 E N -0.102 120.132 120.200 0.057 0.000 2.110 58 E HA -0.199 4.151 4.350 0.001 0.000 0.193 58 E C 1.799 178.364 176.600 -0.058 0.000 0.988 58 E CA 2.128 58.530 56.400 0.003 0.000 0.804 58 E CB -2.067 27.640 29.700 0.011 0.000 0.745 58 E HN 0.474 nan 8.360 nan 0.000 0.458 59 T N -3.497 111.028 114.554 -0.048 0.000 3.086 59 T HA 0.244 4.595 4.350 0.001 0.000 0.250 59 T C 0.911 175.544 174.700 -0.112 0.000 1.074 59 T CA 0.322 62.376 62.100 -0.076 0.000 0.988 59 T CB -0.097 68.746 68.868 -0.042 0.000 0.988 59 T HN 0.465 nan 8.240 nan 0.000 0.530 60 R N 1.613 122.048 120.500 -0.108 0.000 3.333 60 R HA -0.134 4.207 4.340 0.001 0.000 0.256 60 R C -0.248 176.038 176.300 -0.024 0.000 1.010 60 R CA 0.856 56.904 56.100 -0.087 0.000 0.680 60 R CB -2.822 27.296 30.300 -0.302 0.000 1.102 60 R HN 0.795 nan 8.270 nan 0.000 0.440 61 T N -3.976 110.580 114.554 0.003 0.000 2.916 61 T HA 0.750 5.101 4.350 0.001 0.000 0.292 61 T C -0.172 174.542 174.700 0.024 0.000 1.064 61 T CA -0.887 61.215 62.100 0.004 0.000 1.011 61 T CB 2.807 71.668 68.868 -0.010 0.000 1.152 61 T HN -0.036 nan 8.240 nan 0.000 0.510 62 V N 1.078 121.001 119.914 0.014 0.000 2.525 62 V HA 0.741 4.862 4.120 0.001 0.000 0.299 62 V C 0.275 176.376 176.094 0.011 0.000 1.034 62 V CA -1.073 61.238 62.300 0.019 0.000 0.863 62 V CB 1.317 33.149 31.823 0.016 0.000 0.999 62 V HN 1.358 nan 8.190 nan 0.000 0.423 63 A N 4.597 127.426 122.820 0.014 0.000 2.331 63 A HA 0.786 5.107 4.320 0.001 0.000 0.283 63 A C -0.484 177.107 177.584 0.013 0.000 1.142 63 A CA -0.331 51.713 52.037 0.012 0.000 0.812 63 A CB 0.851 19.858 19.000 0.012 0.000 1.074 63 A HN 0.784 nan 8.150 nan 0.000 0.497 64 V N 3.028 122.948 119.914 0.011 0.000 2.483 64 V HA 0.419 4.539 4.120 0.001 0.000 0.297 64 V C -0.032 176.070 176.094 0.013 0.000 1.027 64 V CA -0.634 61.673 62.300 0.012 0.000 0.855 64 V CB 1.521 33.351 31.823 0.011 0.000 0.995 64 V HN 0.943 nan 8.190 nan 0.000 0.424 65 K N 3.617 124.026 120.400 0.014 0.000 2.274 65 K HA 0.460 4.780 4.320 0.001 0.000 0.262 65 K C -0.287 176.322 176.600 0.016 0.000 0.961 65 K CA -0.544 55.751 56.287 0.014 0.000 0.833 65 K CB 1.618 34.125 32.500 0.013 0.000 1.102 65 K HN 0.774 nan 8.250 nan 0.000 0.436 66 Q N 4.840 124.650 119.800 0.017 0.000 2.296 66 Q HA 0.113 4.453 4.340 0.001 0.000 0.262 66 Q C -0.196 175.814 176.000 0.016 0.000 0.981 66 Q CA 0.008 55.822 55.803 0.019 0.000 0.905 66 Q CB 0.731 29.482 28.738 0.021 0.000 1.186 66 Q HN 0.795 nan 8.270 nan 0.000 0.399 67 L N 3.025 124.257 121.223 0.016 0.000 2.609 67 L HA 0.345 4.686 4.340 0.001 0.000 0.230 67 L C 1.183 178.061 176.870 0.014 0.000 1.064 67 L CA 0.044 54.892 54.840 0.014 0.000 0.873 67 L CB 0.123 42.189 42.059 0.012 0.000 1.139 67 L HN 0.693 nan 8.230 nan 0.000 0.490 68 G N -0.219 108.591 108.800 0.017 0.000 2.636 68 G HA2 0.213 4.174 3.960 0.001 0.000 0.246 68 G HA3 0.213 4.174 3.960 0.001 0.000 0.246 68 G C 0.806 175.717 174.900 0.018 0.000 1.216 68 G CA -0.178 44.933 45.100 0.018 0.000 0.854 68 G HN -0.120 nan 8.290 nan 0.000 0.572 69 V N 0.668 120.592 119.914 0.017 0.000 2.453 69 V HA -0.001 4.120 4.120 0.001 0.000 0.247 69 V C 0.886 176.990 176.094 0.017 0.000 1.048 69 V CA 1.005 63.314 62.300 0.015 0.000 1.049 69 V CB -0.487 31.344 31.823 0.013 0.000 0.672 69 V HN 0.589 nan 8.190 nan 0.000 0.457 70 N N 1.510 120.223 118.700 0.022 0.000 2.508 70 N HA 0.343 5.084 4.740 0.001 0.000 0.285 70 N C -2.746 172.782 175.510 0.029 0.000 1.144 70 N CA -1.560 51.505 53.050 0.025 0.000 0.978 70 N CB 0.794 39.300 38.487 0.030 0.000 1.180 70 N HN 0.235 nan 8.380 nan 0.000 0.484 71 P HA 0.158 nan 4.420 nan 0.000 0.281 71 P C -0.572 176.752 177.300 0.041 0.000 1.252 71 P CA -0.104 63.011 63.100 0.026 0.000 0.778 71 P CB 0.701 32.408 31.700 0.013 0.000 0.895 72 S N 1.717 117.445 115.700 0.048 0.000 2.610 72 S HA 0.452 4.922 4.470 0.001 0.000 0.273 72 S C 0.210 174.852 174.600 0.070 0.000 1.274 72 S CA -0.186 58.057 58.200 0.071 0.000 1.023 72 S CB 0.439 63.678 63.200 0.064 0.000 0.962 72 S HN 0.391 nan 8.310 nan 0.000 0.523 73 T N 1.813 116.436 114.554 0.115 0.000 2.786 73 T HA 0.405 4.756 4.350 0.001 0.000 0.283 73 T C -0.361 174.425 174.700 0.144 0.000 0.992 73 T CA -0.358 61.812 62.100 0.115 0.000 0.954 73 T CB 1.387 70.314 68.868 0.097 0.000 0.934 73 T HN 0.482 nan 8.240 nan 0.000 0.440 74 T N 3.271 117.875 114.554 0.084 0.000 2.821 74 T HA 0.559 4.910 4.350 0.001 0.000 0.307 74 T C 1.069 175.801 174.700 0.053 0.000 1.034 74 T CA 0.864 62.999 62.100 0.059 0.000 0.953 74 T CB -0.335 68.551 68.868 0.030 0.000 0.968 74 T HN 0.961 nan 8.240 nan 0.000 0.462 75 G N 4.371 113.208 108.800 0.061 0.000 2.596 75 G HA2 -0.378 3.583 3.960 0.001 0.000 0.304 75 G HA3 -0.378 3.583 3.960 0.001 0.000 0.304 75 G C 1.202 176.142 174.900 0.068 0.000 1.189 75 G CA 1.141 46.272 45.100 0.053 0.000 0.986 75 G HN 1.317 nan 8.290 nan 0.000 0.548 76 T N -1.029 113.547 114.554 0.036 0.000 3.129 76 T HA 0.364 4.715 4.350 0.001 0.000 0.251 76 T C 0.961 175.670 174.700 0.016 0.000 1.117 76 T CA 1.591 63.706 62.100 0.024 0.000 1.034 76 T CB 0.270 69.145 68.868 0.011 0.000 0.968 76 T HN 0.858 nan 8.240 nan 0.000 0.526 77 Q N 1.315 121.129 119.800 0.023 0.000 2.347 77 Q HA 0.320 4.661 4.340 0.001 0.000 0.262 77 Q C -0.760 175.252 176.000 0.020 0.000 0.980 77 Q CA -0.602 55.211 55.803 0.016 0.000 0.867 77 Q CB 1.086 29.833 28.738 0.014 0.000 1.242 77 Q HN 0.470 nan 8.270 nan 0.000 0.453 78 E N 4.676 124.882 120.200 0.009 0.000 2.289 78 E HA 0.229 4.580 4.350 0.001 0.000 0.278 78 E C -0.814 175.793 176.600 0.012 0.000 1.032 78 E CA -0.278 56.128 56.400 0.009 0.000 0.854 78 E CB 0.699 30.396 29.700 -0.006 0.000 1.046 78 E HN 0.640 nan 8.360 nan 0.000 0.409 79 L N 3.430 124.664 121.223 0.018 0.000 2.440 79 L HA 0.545 4.886 4.340 0.001 0.000 0.262 79 L C 0.262 177.140 176.870 0.014 0.000 1.072 79 L CA -0.763 54.087 54.840 0.017 0.000 0.798 79 L CB 0.934 43.006 42.059 0.021 0.000 1.307 79 L HN 0.517 nan 8.230 nan 0.000 0.475 80 K N -0.281 120.127 120.400 0.012 0.000 2.495 80 K HA 0.442 4.763 4.320 0.001 0.000 0.268 80 K C -2.671 173.936 176.600 0.012 0.000 1.008 80 K CA -1.833 54.460 56.287 0.011 0.000 0.882 80 K CB 1.857 34.362 32.500 0.008 0.000 1.443 80 K HN 0.169 nan 8.250 nan 0.000 0.447 81 P HA -0.049 nan 4.420 nan 0.000 0.265 81 P C 0.518 177.824 177.300 0.010 0.000 1.193 81 P CA 1.168 64.275 63.100 0.011 0.000 0.765 81 P CB 0.396 32.102 31.700 0.010 0.000 0.823 82 G N 1.859 110.666 108.800 0.010 0.000 2.245 82 G HA2 -0.269 3.692 3.960 0.001 0.000 0.264 82 G HA3 -0.269 3.692 3.960 0.001 0.000 0.264 82 G C 0.131 175.036 174.900 0.009 0.000 0.985 82 G CA -0.124 44.982 45.100 0.009 0.000 0.625 82 G HN 0.450 nan 8.290 nan 0.000 0.536 83 L N 0.278 121.507 121.223 0.010 0.000 2.453 83 L HA 0.615 4.956 4.340 0.001 0.000 0.261 83 L C 0.531 177.407 176.870 0.011 0.000 1.179 83 L CA -0.231 54.614 54.840 0.009 0.000 0.813 83 L CB 0.847 42.911 42.059 0.009 0.000 1.110 83 L HN 0.225 nan 8.230 nan 0.000 0.466 84 E N -0.204 120.002 120.200 0.010 0.000 2.222 84 E HA 0.590 4.940 4.350 0.001 0.000 0.267 84 E C -0.342 176.264 176.600 0.010 0.000 0.884 84 E CA -0.409 55.996 56.400 0.010 0.000 0.764 84 E CB 2.235 31.940 29.700 0.009 0.000 1.169 84 E HN 0.704 nan 8.360 nan 0.000 0.413 85 G N 0.637 109.443 108.800 0.011 0.000 3.222 85 G HA2 0.730 4.690 3.960 0.001 0.000 0.263 85 G HA3 0.730 4.690 3.960 0.001 0.000 0.263 85 G C -0.993 173.911 174.900 0.008 0.000 1.312 85 G CA -0.549 44.557 45.100 0.010 0.000 0.934 85 G HN 0.542 nan 8.290 nan 0.000 0.577 86 S N -1.621 114.082 115.700 0.006 0.000 2.588 86 S HA 0.743 5.214 4.470 0.001 0.000 0.269 86 S C -1.476 173.122 174.600 -0.003 0.000 1.157 86 S CA -0.786 57.415 58.200 0.002 0.000 0.824 86 S CB 1.536 64.736 63.200 -0.000 0.000 1.126 86 S HN 0.671 nan 8.310 nan 0.000 0.464 87 L N 1.010 122.228 121.223 -0.008 0.000 2.386 87 L HA 0.835 5.175 4.340 0.001 0.000 0.271 87 L C 0.551 177.408 176.870 -0.022 0.000 0.993 87 L CA -0.718 54.110 54.840 -0.019 0.000 0.819 87 L CB 2.230 44.271 42.059 -0.030 0.000 1.294 87 L HN 1.015 nan 8.230 nan 0.000 0.414 88 G N 1.027 109.810 108.800 -0.029 0.000 2.552 88 G HA2 0.569 4.530 3.960 0.001 0.000 0.324 88 G HA3 0.569 4.530 3.960 0.001 0.000 0.324 88 G C -0.568 174.306 174.900 -0.044 0.000 1.217 88 G CA -0.707 44.372 45.100 -0.035 0.000 0.989 88 G HN 0.265 nan 8.290 nan 0.000 0.490 89 V N 0.737 120.624 119.914 -0.044 0.000 2.599 89 V HA 0.389 4.510 4.120 0.001 0.000 0.300 89 V C 1.631 177.691 176.094 -0.057 0.000 1.034 89 V CA 1.960 64.233 62.300 -0.046 0.000 1.115 89 V CB 0.442 32.256 31.823 -0.016 0.000 0.934 89 V HN 1.855 nan 8.190 nan 0.000 0.485 90 G N 3.755 112.503 108.800 -0.086 0.000 2.217 90 G HA2 -0.182 3.779 3.960 0.001 0.000 0.246 90 G HA3 -0.182 3.779 3.960 0.001 0.000 0.246 90 G C -0.068 174.785 174.900 -0.077 0.000 0.990 90 G CA 0.042 45.093 45.100 -0.081 0.000 0.627 90 G HN 0.664 nan 8.290 nan 0.000 0.522 91 D N 0.971 121.326 120.400 -0.074 0.000 2.313 91 D HA 0.585 5.226 4.640 0.001 0.000 0.247 91 D C 0.288 176.530 176.300 -0.097 0.000 1.094 91 D CA 0.501 54.465 54.000 -0.060 0.000 0.925 91 D CB 1.238 42.013 40.800 -0.041 0.000 1.188 91 D HN 0.059 nan 8.370 nan 0.000 0.430 92 T N 1.351 115.849 114.554 -0.092 0.000 2.797 92 T HA 0.409 4.760 4.350 0.001 0.000 0.279 92 T C -0.373 174.220 174.700 -0.179 0.000 0.991 92 T CA -0.629 61.350 62.100 -0.202 0.000 0.979 92 T CB 0.970 69.652 68.868 -0.310 0.000 0.943 92 T HN 0.136 nan 8.240 nan 0.000 0.444 93 L N 4.257 125.350 121.223 -0.217 0.000 2.264 93 L HA 0.525 4.866 4.340 0.001 0.000 0.289 93 L C -1.476 175.249 176.870 -0.242 0.000 1.044 93 L CA -0.497 54.267 54.840 -0.126 0.000 0.807 93 L CB 0.158 42.176 42.059 -0.068 0.000 1.192 93 L HN 0.571 nan 8.230 nan 0.000 0.425 94 Y N 5.814 126.114 120.300 -0.000 0.000 2.404 94 Y HA 0.269 4.820 4.550 0.001 0.000 0.344 94 Y C 1.161 177.082 175.900 0.035 0.000 0.970 94 Y CA -0.306 57.799 58.100 0.008 0.000 1.180 94 Y CB 1.175 39.625 38.460 -0.017 0.000 1.138 94 Y HN 0.650 nan 8.280 nan 0.000 0.510 95 L N 2.491 123.816 121.223 0.171 0.000 2.043 95 L HA -0.112 4.229 4.340 0.001 0.000 0.212 95 L C 0.259 177.228 176.870 0.165 0.000 1.075 95 L CA 1.213 56.145 54.840 0.152 0.000 0.752 95 L CB -0.061 42.089 42.059 0.152 0.000 0.891 95 L HN 0.438 nan 8.230 nan 0.000 0.432 96 V N -0.591 119.450 119.914 0.213 0.000 3.023 96 V HA 0.218 4.338 4.120 0.001 0.000 0.294 96 V C -1.052 175.096 176.094 0.091 0.000 1.324 96 V CA -0.886 61.503 62.300 0.148 0.000 0.979 96 V CB 1.868 33.785 31.823 0.156 0.000 1.093 96 V HN 0.433 nan 8.190 nan 0.000 0.434 97 N N 3.802 122.526 118.700 0.040 0.000 2.721 97 N HA -0.192 4.548 4.740 0.001 0.000 0.249 97 N C 0.997 176.466 175.510 -0.068 0.000 1.072 97 N CA 1.975 55.018 53.050 -0.012 0.000 0.710 97 N CB -1.143 37.342 38.487 -0.003 0.000 0.993 97 N HN 1.927 nan 8.380 nan 0.000 0.547 98 G N -1.010 107.740 108.800 -0.084 0.000 2.203 98 G HA2 -0.334 3.627 3.960 0.001 0.000 0.263 98 G HA3 -0.334 3.627 3.960 0.001 0.000 0.263 98 G C -0.087 174.721 174.900 -0.154 0.000 1.012 98 G CA 1.121 46.077 45.100 -0.241 0.000 0.749 98 G HN 0.648 nan 8.290 nan 0.000 0.512 99 E N -0.763 119.401 120.200 -0.061 0.000 2.320 99 E HA 0.608 4.958 4.350 0.001 0.000 0.264 99 E C 0.126 176.621 176.600 -0.175 0.000 0.923 99 E CA -1.129 55.125 56.400 -0.243 0.000 0.796 99 E CB 0.989 30.258 29.700 -0.719 0.000 1.262 99 E HN 0.401 nan 8.360 nan 0.000 0.428 100 H N -1.477 117.674 119.070 0.135 0.000 2.969 100 H HA -0.086 4.470 4.556 0.001 0.000 0.347 100 H C -2.517 172.794 175.328 -0.030 0.000 1.235 100 H CA -0.009 56.069 56.048 0.050 0.000 1.179 100 H CB -1.965 27.819 29.762 0.037 0.000 1.578 100 H HN 0.384 nan 8.280 nan 0.000 0.431 101 P HA 0.321 nan 4.420 nan 0.000 0.275 101 P C 0.253 177.424 177.300 -0.214 0.000 1.227 101 P CA -0.182 62.691 63.100 -0.377 0.000 0.781 101 P CB 1.361 32.799 31.700 -0.436 0.000 0.906 102 L N 2.477 123.548 121.223 -0.254 0.000 2.441 102 L HA 0.362 4.702 4.340 0.001 0.000 0.270 102 L C 0.144 176.882 176.870 -0.221 0.000 0.973 102 L CA -0.299 54.434 54.840 -0.177 0.000 0.842 102 L CB 2.084 44.075 42.059 -0.114 0.000 1.239 102 L HN 0.220 nan 8.230 nan 0.000 0.406 103 T N 3.552 117.965 114.554 -0.235 0.000 2.795 103 T HA 0.388 4.739 4.350 0.001 0.000 0.282 103 T C -0.283 174.225 174.700 -0.321 0.000 0.980 103 T CA -0.421 61.526 62.100 -0.254 0.000 1.012 103 T CB 1.595 70.321 68.868 -0.237 0.000 0.936 103 T HN 0.201 nan 8.240 nan 0.000 0.457 104 L N 5.187 126.257 121.223 -0.253 0.000 2.410 104 L HA 0.345 4.686 4.340 0.001 0.000 0.273 104 L C 0.121 176.783 176.870 -0.345 0.000 1.144 104 L CA 0.557 55.242 54.840 -0.259 0.000 0.863 104 L CB -0.141 41.838 42.059 -0.133 0.000 1.140 104 L HN 0.480 nan 8.230 nan 0.000 0.463 105 R N 4.727 124.886 120.500 -0.567 0.000 2.888 105 R HA 0.435 4.775 4.340 0.001 0.000 0.266 105 R C -1.399 174.766 176.300 -0.224 0.000 1.020 105 R CA -0.619 55.120 56.100 -0.602 0.000 0.963 105 R CB 1.920 31.390 30.300 -1.384 0.000 1.197 105 R HN 0.785 nan 8.270 nan 0.000 0.481 106 W N 2.461 123.693 121.300 -0.113 0.000 2.619 106 W HA 0.363 5.024 4.660 0.001 0.000 0.327 106 W C -0.855 175.823 176.519 0.264 0.000 1.027 106 W CA -0.346 57.062 57.345 0.104 0.000 1.233 106 W CB 1.659 31.152 29.460 0.054 0.000 1.370 106 W HN 0.639 nan 8.180 nan 0.000 0.453 107 E N 0.000 120.065 120.200 -0.225 0.000 2.725 107 E HA 0.000 4.351 4.350 0.001 0.000 0.291 107 E CA 0.000 56.312 56.400 -0.146 0.000 0.976 107 E CB 0.000 29.728 29.700 0.047 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440