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 2uxd_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR DATA SEQUENCE GGKA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.302 177.300 0.003 0.000 1.155 2 P CA 0.000 63.100 63.100 0.001 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 K N 1.315 121.716 120.400 0.001 0.000 2.382 3 K HA 0.263 4.583 4.320 -0.000 0.000 0.275 3 K C 0.195 176.809 176.600 0.024 0.000 1.009 3 K CA -0.401 55.888 56.287 0.002 0.000 0.970 3 K CB 0.870 33.367 32.500 -0.005 0.000 0.934 3 K HN 0.286 nan 8.250 nan 0.000 0.479 4 K N 1.807 122.238 120.400 0.051 0.000 2.276 4 K HA 0.136 4.456 4.320 -0.000 0.000 0.283 4 K C -1.145 175.517 176.600 0.103 0.000 1.044 4 K CA -0.258 56.080 56.287 0.085 0.000 0.944 4 K CB 0.845 33.434 32.500 0.148 0.000 1.012 4 K HN 0.226 nan 8.250 nan 0.000 0.472 5 V N 6.534 126.469 119.914 0.036 0.000 2.407 5 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 5 V C -0.330 175.721 176.094 -0.072 0.000 1.018 5 V CA -0.826 61.473 62.300 -0.001 0.000 0.842 5 V CB 0.928 32.745 31.823 -0.010 0.000 0.996 5 V HN 0.663 nan 8.190 nan 0.000 0.426 6 L N 3.337 124.466 121.223 -0.158 0.000 2.304 6 L HA 0.842 5.181 4.340 -0.000 0.000 0.268 6 L C -0.018 176.721 176.870 -0.218 0.000 1.010 6 L CA -0.498 54.193 54.840 -0.248 0.000 0.813 6 L CB 2.475 44.236 42.059 -0.496 0.000 1.315 6 L HN 0.562 nan 8.230 nan 0.000 0.445 7 T N -0.052 114.382 114.554 -0.201 0.000 2.921 7 T HA 0.708 5.057 4.350 -0.000 0.000 0.297 7 T C -0.241 174.367 174.700 -0.154 0.000 1.013 7 T CA -0.613 61.393 62.100 -0.158 0.000 0.990 7 T CB 1.998 70.804 68.868 -0.104 0.000 1.023 7 T HN 0.900 nan 8.240 nan 0.000 0.447 8 G N 0.772 109.482 108.800 -0.149 0.000 2.682 8 G HA2 0.641 4.601 3.960 -0.000 0.000 0.303 8 G HA3 0.641 4.601 3.960 -0.000 0.000 0.303 8 G C -1.654 173.183 174.900 -0.105 0.000 1.341 8 G CA -0.578 44.448 45.100 -0.124 0.000 0.784 8 G HN 0.693 nan 8.290 nan 0.000 0.497 9 V N 0.219 120.076 119.914 -0.095 0.000 2.532 9 V HA 0.459 4.579 4.120 -0.000 0.000 0.295 9 V C 0.310 176.346 176.094 -0.096 0.000 1.041 9 V CA -0.661 61.591 62.300 -0.080 0.000 0.926 9 V CB 1.620 33.406 31.823 -0.062 0.000 0.992 9 V HN 0.541 nan 8.190 nan 0.000 0.457 10 V N 5.363 125.235 119.914 -0.070 0.000 2.508 10 V HA 0.114 4.234 4.120 -0.000 0.000 0.281 10 V C 0.866 176.922 176.094 -0.065 0.000 1.041 10 V CA 0.544 62.807 62.300 -0.062 0.000 1.016 10 V CB 1.292 33.103 31.823 -0.020 0.000 0.984 10 V HN 0.844 nan 8.190 nan 0.000 0.478 11 V N 1.295 121.148 119.914 -0.102 0.000 3.432 11 V HA 0.531 4.651 4.120 -0.000 0.000 0.298 11 V C 0.370 176.453 176.094 -0.017 0.000 1.464 11 V CA 0.190 62.427 62.300 -0.105 0.000 1.046 11 V CB 0.583 32.181 31.823 -0.374 0.000 0.887 11 V HN 0.693 nan 8.190 nan 0.000 0.441 12 S N 0.859 116.555 115.700 -0.008 0.000 2.605 12 S HA 0.427 4.897 4.470 -0.000 0.000 0.279 12 S C -0.999 173.616 174.600 0.026 0.000 1.166 12 S CA -0.270 57.947 58.200 0.029 0.000 0.975 12 S CB 1.753 64.978 63.200 0.042 0.000 1.111 12 S HN 0.434 nan 8.310 nan 0.000 0.465 13 D N 1.485 121.904 120.400 0.032 0.000 2.696 13 D HA 0.229 4.869 4.640 -0.000 0.000 0.269 13 D C 0.765 177.083 176.300 0.030 0.000 1.319 13 D CA -0.205 53.814 54.000 0.032 0.000 0.826 13 D CB 0.306 41.124 40.800 0.031 0.000 1.086 13 D HN 0.195 nan 8.370 nan 0.000 0.481 14 K N -0.315 120.105 120.400 0.033 0.000 2.486 14 K HA 0.147 4.467 4.320 -0.000 0.000 0.194 14 K C 0.719 177.338 176.600 0.031 0.000 1.033 14 K CA 0.326 56.632 56.287 0.031 0.000 1.004 14 K CB 0.394 32.915 32.500 0.034 0.000 0.798 14 K HN 0.347 nan 8.250 nan 0.000 0.495 15 M N 0.838 120.459 119.600 0.034 0.000 2.537 15 M HA 0.182 4.662 4.480 -0.000 0.000 0.324 15 M C -0.202 176.120 176.300 0.036 0.000 1.187 15 M CA -0.543 54.779 55.300 0.037 0.000 0.993 15 M CB 1.876 34.503 32.600 0.045 0.000 1.666 15 M HN -0.126 nan 8.290 nan 0.000 0.461 16 Q N 1.711 121.534 119.800 0.038 0.000 2.297 16 Q HA 0.140 4.480 4.340 -0.000 0.000 0.267 16 Q C -0.449 175.578 176.000 0.044 0.000 1.006 16 Q CA -0.031 55.793 55.803 0.036 0.000 0.896 16 Q CB 0.141 28.902 28.738 0.038 0.000 1.186 16 Q HN 0.507 nan 8.270 nan 0.000 0.392 17 K N 0.316 120.728 120.400 0.020 0.000 2.975 17 K HA -0.205 4.115 4.320 -0.000 0.000 0.257 17 K C -0.758 175.829 176.600 -0.021 0.000 1.005 17 K CA 0.843 57.117 56.287 -0.022 0.000 0.738 17 K CB -1.710 30.791 32.500 0.002 0.000 1.236 17 K HN 0.682 nan 8.250 nan 0.000 0.483 18 T N -0.538 114.032 114.554 0.027 0.000 2.932 18 T HA 0.546 4.895 4.350 -0.000 0.000 0.318 18 T C -0.744 173.985 174.700 0.047 0.000 1.265 18 T CA -0.596 61.539 62.100 0.058 0.000 1.036 18 T CB 2.501 71.427 68.868 0.098 0.000 1.209 18 T HN 0.194 nan 8.240 nan 0.000 0.484 19 V N -0.703 119.239 119.914 0.046 0.000 2.760 19 V HA 0.767 4.887 4.120 -0.000 0.000 0.309 19 V C -0.275 175.827 176.094 0.015 0.000 1.077 19 V CA -0.875 61.443 62.300 0.029 0.000 0.910 19 V CB 1.737 33.576 31.823 0.026 0.000 1.008 19 V HN 0.849 nan 8.190 nan 0.000 0.424 20 T N 3.787 118.340 114.554 -0.002 0.000 2.737 20 T HA 0.473 4.823 4.350 -0.000 0.000 0.296 20 T C -0.043 174.617 174.700 -0.067 0.000 0.922 20 T CA -0.037 62.047 62.100 -0.026 0.000 1.079 20 T CB 0.947 69.788 68.868 -0.044 0.000 0.892 20 T HN 0.708 nan 8.240 nan 0.000 0.514 21 V N 5.815 125.695 119.914 -0.057 0.000 2.294 21 V HA 0.251 4.371 4.120 -0.000 0.000 0.272 21 V C 0.220 176.261 176.094 -0.088 0.000 1.027 21 V CA -0.898 61.347 62.300 -0.092 0.000 0.823 21 V CB 0.839 32.593 31.823 -0.115 0.000 1.030 21 V HN 0.691 nan 8.190 nan 0.000 0.457 22 L N 6.412 127.546 121.223 -0.148 0.000 2.483 22 L HA 0.317 4.657 4.340 -0.000 0.000 0.275 22 L C -0.004 176.816 176.870 -0.083 0.000 1.220 22 L CA 0.957 55.715 54.840 -0.137 0.000 0.833 22 L CB 1.018 42.947 42.059 -0.217 0.000 1.102 22 L HN 0.420 nan 8.230 nan 0.000 0.490 23 V N 4.858 124.755 119.914 -0.029 0.000 2.722 23 V HA 0.230 4.350 4.120 -0.000 0.000 0.260 23 V C -0.094 176.001 176.094 0.001 0.000 0.941 23 V CA -0.722 61.544 62.300 -0.056 0.000 0.888 23 V CB 0.860 32.578 31.823 -0.175 0.000 1.059 23 V HN 0.831 nan 8.190 nan 0.000 0.486 24 E N 3.263 123.464 120.200 0.001 0.000 2.404 24 E HA 0.457 4.807 4.350 -0.000 0.000 0.261 24 E C 0.120 176.744 176.600 0.041 0.000 1.074 24 E CA -0.115 56.306 56.400 0.035 0.000 0.917 24 E CB 1.146 30.862 29.700 0.026 0.000 0.965 24 E HN 0.631 nan 8.360 nan 0.000 0.433 25 R N 1.551 122.105 120.500 0.090 0.000 2.707 25 R HA 0.244 4.584 4.340 -0.000 0.000 0.272 25 R C -1.738 174.681 176.300 0.199 0.000 1.011 25 R CA -0.609 55.564 56.100 0.121 0.000 0.893 25 R CB 1.405 31.782 30.300 0.128 0.000 1.233 25 R HN 0.638 nan 8.270 nan 0.000 0.464 26 Q N 2.728 122.663 119.800 0.225 0.000 2.416 26 Q HA 0.636 4.976 4.340 -0.000 0.000 0.281 26 Q C -1.545 174.660 176.000 0.342 0.000 1.067 26 Q CA -0.887 55.032 55.803 0.193 0.000 0.809 26 Q CB 2.362 31.127 28.738 0.045 0.000 1.418 26 Q HN 0.568 nan 8.270 nan 0.000 0.411 27 F N -2.668 117.296 119.950 0.024 0.000 2.770 27 F HA 0.671 5.198 4.527 -0.000 0.000 0.313 27 F C -3.068 172.755 175.800 0.040 0.000 1.154 27 F CA -2.286 55.727 58.000 0.022 0.000 0.923 27 F CB 1.015 40.020 39.000 0.008 0.000 1.301 27 F HN 0.343 nan 8.300 nan 0.000 0.449 28 P HA 0.048 nan 4.420 nan 0.000 0.280 28 P C -0.793 176.609 177.300 0.169 0.000 1.244 28 P CA 0.218 63.372 63.100 0.090 0.000 0.784 28 P CB 0.813 32.578 31.700 0.109 0.000 0.913 29 H N 6.645 125.720 119.070 0.008 0.000 2.964 29 H HA 0.027 4.582 4.556 -0.000 0.000 0.328 29 H C -1.087 174.296 175.328 0.092 0.000 1.030 29 H CA -1.123 54.971 56.048 0.075 0.000 1.445 29 H CB 0.528 30.329 29.762 0.065 0.000 1.449 29 H HN 0.289 nan 8.280 nan 0.000 0.581 30 P HA -0.218 nan 4.420 nan 0.000 0.218 30 P C 1.259 178.618 177.300 0.099 0.000 1.147 30 P CA 1.101 64.201 63.100 0.000 0.000 0.827 30 P CB 0.484 32.106 31.700 -0.130 0.000 0.778 31 L N -3.200 118.216 121.223 0.322 0.000 2.694 31 L HA 0.253 4.593 4.340 -0.000 0.000 0.228 31 L C 2.113 178.831 176.870 -0.255 0.000 1.048 31 L CA 0.720 55.494 54.840 -0.111 0.000 0.887 31 L CB -0.630 41.166 42.059 -0.439 0.000 1.265 31 L HN -0.260 nan 8.230 nan 0.000 0.492 32 Y N -0.242 120.044 120.300 -0.023 0.000 2.466 32 Y HA 0.395 4.945 4.550 -0.000 0.000 0.272 32 Y C 1.944 177.810 175.900 -0.057 0.000 1.169 32 Y CA 0.309 58.304 58.100 -0.174 0.000 1.285 32 Y CB 0.290 38.473 38.460 -0.461 0.000 1.078 32 Y HN 0.327 nan 8.280 nan 0.000 0.523 33 G N 0.858 109.747 108.800 0.148 0.000 3.548 33 G HA2 -0.466 3.494 3.960 -0.000 0.000 0.224 33 G HA3 -0.466 3.494 3.960 -0.000 0.000 0.224 33 G C 0.528 175.482 174.900 0.089 0.000 1.351 33 G CA 0.354 45.519 45.100 0.107 0.000 0.905 33 G HN 0.338 nan 8.290 nan 0.000 0.561 34 K N 1.459 121.899 120.400 0.066 0.000 2.464 34 K HA 0.178 4.498 4.320 -0.000 0.000 0.265 34 K C 0.446 177.051 176.600 0.008 0.000 1.055 34 K CA 0.529 56.830 56.287 0.023 0.000 1.161 34 K CB 0.177 32.676 32.500 -0.001 0.000 0.804 34 K HN 0.504 nan 8.250 nan 0.000 0.486 35 V N 7.809 127.708 119.914 -0.025 0.000 2.397 35 V HA 0.048 4.168 4.120 -0.000 0.000 0.262 35 V C 0.502 176.507 176.094 -0.149 0.000 1.047 35 V CA -0.368 61.885 62.300 -0.079 0.000 1.003 35 V CB -0.488 31.308 31.823 -0.046 0.000 1.037 35 V HN 0.613 nan 8.190 nan 0.000 0.480 36 I N 3.038 123.426 120.570 -0.303 0.000 2.428 36 I HA 0.585 4.755 4.170 -0.000 0.000 0.296 36 I C -0.101 175.762 176.117 -0.423 0.000 0.985 36 I CA -0.694 60.416 61.300 -0.316 0.000 1.260 36 I CB 1.151 38.983 38.000 -0.280 0.000 1.389 36 I HN 0.426 nan 8.210 nan 0.000 0.484 37 K N 4.715 125.001 120.400 -0.190 0.000 2.098 37 K HA 0.631 4.950 4.320 -0.000 0.000 0.261 37 K C -0.508 176.083 176.600 -0.015 0.000 0.987 37 K CA -0.611 55.625 56.287 -0.086 0.000 0.916 37 K CB 1.533 34.020 32.500 -0.021 0.000 1.039 37 K HN 0.577 nan 8.250 nan 0.000 0.455 38 R N -0.157 120.408 120.500 0.109 0.000 2.752 38 R HA 0.397 4.737 4.340 -0.000 0.000 0.271 38 R C -1.807 174.586 176.300 0.154 0.000 1.026 38 R CA -0.431 55.775 56.100 0.176 0.000 0.901 38 R CB 1.951 32.469 30.300 0.363 0.000 1.243 38 R HN 0.841 nan 8.270 nan 0.000 0.463 39 S N 0.590 116.369 115.700 0.132 0.000 2.567 39 S HA 0.566 5.036 4.470 -0.000 0.000 0.270 39 S C -1.713 172.948 174.600 0.102 0.000 1.152 39 S CA -1.065 57.200 58.200 0.110 0.000 0.835 39 S CB 1.908 65.156 63.200 0.080 0.000 1.115 39 S HN 0.544 nan 8.310 nan 0.000 0.459 40 K N 0.556 121.031 120.400 0.125 0.000 2.469 40 K HA 0.450 4.770 4.320 -0.000 0.000 0.254 40 K C -1.484 175.184 176.600 0.113 0.000 0.939 40 K CA -0.717 55.620 56.287 0.084 0.000 0.812 40 K CB 1.737 34.254 32.500 0.029 0.000 1.301 40 K HN 0.747 nan 8.250 nan 0.000 0.433 41 K N 2.682 123.070 120.400 -0.020 0.000 2.201 41 K HA 0.264 4.584 4.320 -0.000 0.000 0.278 41 K C -1.179 175.379 176.600 -0.070 0.000 1.027 41 K CA -0.538 55.745 56.287 -0.006 0.000 0.909 41 K CB 0.767 33.231 32.500 -0.060 0.000 1.062 41 K HN 0.340 nan 8.250 nan 0.000 0.465 42 Y N 1.670 121.885 120.300 -0.141 0.000 2.376 42 Y HA 0.289 4.839 4.550 -0.000 0.000 0.340 42 Y C -0.033 175.819 175.900 -0.080 0.000 0.965 42 Y CA -0.909 57.101 58.100 -0.151 0.000 1.078 42 Y CB 1.303 39.536 38.460 -0.378 0.000 1.193 42 Y HN 0.284 nan 8.280 nan 0.000 0.452 43 L N 3.955 125.253 121.223 0.125 0.000 2.281 43 L HA 0.664 5.004 4.340 -0.000 0.000 0.285 43 L C 0.203 177.184 176.870 0.185 0.000 1.074 43 L CA -0.539 54.372 54.840 0.118 0.000 0.817 43 L CB 0.627 42.747 42.059 0.101 0.000 1.168 43 L HN 0.751 nan 8.230 nan 0.000 0.434 44 A N 2.572 125.476 122.820 0.140 0.000 2.330 44 A HA 0.513 4.833 4.320 -0.000 0.000 0.329 44 A C -1.086 176.604 177.584 0.177 0.000 1.135 44 A CA -0.553 51.588 52.037 0.174 0.000 0.817 44 A CB 1.010 20.055 19.000 0.074 0.000 1.269 44 A HN 0.737 nan 8.150 nan 0.000 0.469 45 H N 0.456 119.582 119.070 0.094 0.000 2.527 45 H HA 0.517 5.073 4.556 -0.000 0.000 0.321 45 H C -1.389 173.994 175.328 0.091 0.000 1.087 45 H CA -0.015 56.081 56.048 0.080 0.000 1.337 45 H CB 1.026 30.829 29.762 0.068 0.000 1.440 45 H HN 0.510 nan 8.280 nan 0.000 0.490 46 D N 6.053 126.175 120.400 -0.465 0.000 2.389 46 D HA 0.226 4.866 4.640 -0.000 0.000 0.256 46 D C -2.131 173.936 176.300 -0.387 0.000 1.239 46 D CA -2.308 51.545 54.000 -0.245 0.000 0.925 46 D CB 1.734 42.544 40.800 0.016 0.000 1.145 46 D HN 0.337 nan 8.370 nan 0.000 0.542 47 P HA -0.099 nan 4.420 nan 0.000 0.208 47 P C 0.331 177.582 177.300 -0.081 0.000 1.195 47 P CA 1.179 64.182 63.100 -0.162 0.000 0.927 47 P CB 0.131 31.813 31.700 -0.029 0.000 0.778 48 E N 0.193 120.355 120.200 -0.065 0.000 2.452 48 E HA 0.007 4.357 4.350 -0.000 0.000 0.293 48 E C 0.095 176.643 176.600 -0.087 0.000 1.535 48 E CA 0.053 56.414 56.400 -0.065 0.000 1.816 48 E CB -0.633 29.028 29.700 -0.065 0.000 1.494 48 E HN 0.142 nan 8.360 nan 0.000 0.464 49 E N 1.325 121.486 120.200 -0.067 0.000 5.224 49 E HA -0.394 3.956 4.350 -0.000 0.000 0.171 49 E C 0.852 177.398 176.600 -0.090 0.000 1.375 49 E CA 2.175 58.544 56.400 -0.053 0.000 2.098 49 E CB -1.230 28.444 29.700 -0.043 0.000 1.920 49 E HN 0.603 nan 8.360 nan 0.000 0.310 50 K N -0.653 119.631 120.400 -0.193 0.000 2.240 50 K HA -0.283 4.037 4.320 -0.000 0.000 0.112 50 K C 0.556 176.996 176.600 -0.268 0.000 0.881 50 K CA 2.260 58.325 56.287 -0.371 0.000 0.665 50 K CB -1.538 30.444 32.500 -0.863 0.000 0.464 50 K HN 0.205 nan 8.250 nan 0.000 1.004 51 Y N 2.479 122.764 120.300 -0.025 0.000 2.922 51 Y HA -0.208 4.342 4.550 -0.000 0.000 0.374 51 Y C 0.885 176.773 175.900 -0.020 0.000 1.255 51 Y CA 0.374 58.460 58.100 -0.023 0.000 1.624 51 Y CB -0.290 38.155 38.460 -0.026 0.000 1.122 51 Y HN 0.145 nan 8.280 nan 0.000 0.552 52 K N 2.203 122.665 120.400 0.103 0.000 2.288 52 K HA 0.527 4.847 4.320 -0.000 0.000 0.234 52 K C -0.898 175.734 176.600 0.054 0.000 1.037 52 K CA -1.488 54.834 56.287 0.057 0.000 0.914 52 K CB 1.028 33.543 32.500 0.025 0.000 1.197 52 K HN 0.311 nan 8.250 nan 0.000 0.471 53 L N 1.384 122.628 121.223 0.036 0.000 2.534 53 L HA 0.093 4.433 4.340 -0.000 0.000 0.271 53 L C 0.955 177.839 176.870 0.024 0.000 1.178 53 L CA 1.922 56.779 54.840 0.028 0.000 0.907 53 L CB -0.312 41.763 42.059 0.028 0.000 1.164 53 L HN 0.951 nan 8.230 nan 0.000 0.482 54 G N 2.488 111.298 108.800 0.017 0.000 2.238 54 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 54 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 54 G C 0.057 174.965 174.900 0.012 0.000 0.996 54 G CA -0.013 45.095 45.100 0.014 0.000 0.632 54 G HN 0.612 nan 8.290 nan 0.000 0.503 55 D N 0.442 120.856 120.400 0.025 0.000 2.399 55 D HA 0.464 5.104 4.640 -0.000 0.000 0.241 55 D C 0.377 176.675 176.300 -0.003 0.000 1.133 55 D CA 0.108 54.127 54.000 0.033 0.000 0.890 55 D CB 1.827 42.682 40.800 0.091 0.000 1.201 55 D HN 0.208 nan 8.370 nan 0.000 0.432 56 V N 2.433 122.342 119.914 -0.009 0.000 2.334 56 V HA 0.364 4.484 4.120 -0.000 0.000 0.281 56 V C 0.366 176.425 176.094 -0.058 0.000 1.016 56 V CA -0.642 61.634 62.300 -0.040 0.000 0.832 56 V CB 1.153 32.957 31.823 -0.031 0.000 0.999 56 V HN 0.446 nan 8.190 nan 0.000 0.439 57 V N 2.054 121.898 119.914 -0.117 0.000 3.158 57 V HA 0.729 4.849 4.120 -0.000 0.000 0.315 57 V C -0.382 175.610 176.094 -0.170 0.000 1.148 57 V CA -0.858 61.334 62.300 -0.179 0.000 1.042 57 V CB 2.266 33.867 31.823 -0.370 0.000 1.101 57 V HN 0.739 nan 8.190 nan 0.000 0.448 58 E N 1.050 121.149 120.200 -0.169 0.000 2.214 58 E HA 0.565 4.915 4.350 -0.000 0.000 0.274 58 E C -1.334 175.174 176.600 -0.153 0.000 0.977 58 E CA -0.848 55.470 56.400 -0.137 0.000 0.827 58 E CB 2.082 31.731 29.700 -0.085 0.000 1.130 58 E HN 0.493 nan 8.360 nan 0.000 0.394 59 I N 2.530 123.017 120.570 -0.138 0.000 2.530 59 I HA 0.368 4.538 4.170 -0.000 0.000 0.297 59 I C -0.313 175.833 176.117 0.049 0.000 1.011 59 I CA -0.806 60.442 61.300 -0.088 0.000 1.107 59 I CB 1.452 39.295 38.000 -0.262 0.000 1.285 59 I HN 0.435 nan 8.210 nan 0.000 0.436 60 I N 4.301 124.974 120.570 0.172 0.000 2.465 60 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 60 I C 0.366 176.626 176.117 0.239 0.000 1.014 60 I CA -0.651 60.753 61.300 0.174 0.000 1.093 60 I CB 1.797 39.841 38.000 0.073 0.000 1.267 60 I HN 0.667 nan 8.210 nan 0.000 0.431 61 E N 4.679 124.962 120.200 0.138 0.000 2.585 61 E HA 0.093 4.443 4.350 -0.000 0.000 0.252 61 E C -0.886 175.565 176.600 -0.249 0.000 0.981 61 E CA 0.449 56.675 56.400 -0.288 0.000 0.943 61 E CB 0.623 30.242 29.700 -0.136 0.000 0.923 61 E HN 0.550 nan 8.360 nan 0.000 0.486 62 S N 3.496 118.972 115.700 -0.374 0.000 2.740 62 S HA 0.387 4.857 4.470 -0.000 0.000 0.300 62 S C -0.712 173.782 174.600 -0.178 0.000 1.147 62 S CA -0.917 57.172 58.200 -0.186 0.000 0.871 62 S CB 1.445 64.593 63.200 -0.088 0.000 1.173 62 S HN 0.571 nan 8.310 nan 0.000 0.510 63 R N 1.700 122.135 120.500 -0.109 0.000 2.347 63 R HA 0.212 4.552 4.340 -0.000 0.000 0.304 63 R C -2.738 173.503 176.300 -0.098 0.000 1.072 63 R CA -1.376 54.668 56.100 -0.094 0.000 0.980 63 R CB -0.217 30.043 30.300 -0.066 0.000 0.986 63 R HN 0.252 nan 8.270 nan 0.000 0.448 64 P HA -0.125 nan 4.420 nan 0.000 0.257 64 P C -0.081 177.167 177.300 -0.087 0.000 1.153 64 P CA 0.471 63.522 63.100 -0.081 0.000 0.762 64 P CB 0.255 31.918 31.700 -0.063 0.000 0.743 65 I N 1.337 121.849 120.570 -0.096 0.000 3.526 65 I HA 0.096 4.266 4.170 -0.000 0.000 0.294 65 I C 1.085 177.146 176.117 -0.093 0.000 1.229 65 I CA 1.086 62.294 61.300 -0.152 0.000 1.408 65 I CB 0.093 37.921 38.000 -0.287 0.000 1.127 65 I HN 0.341 nan 8.210 nan 0.000 0.439 66 S N -0.401 115.273 115.700 -0.044 0.000 2.643 66 S HA 0.390 4.860 4.470 -0.000 0.000 0.270 66 S C -1.020 173.578 174.600 -0.003 0.000 1.166 66 S CA -0.915 57.276 58.200 -0.014 0.000 0.815 66 S CB 0.999 64.205 63.200 0.010 0.000 1.139 66 S HN 0.057 nan 8.310 nan 0.000 0.472 67 K N 0.907 121.309 120.400 0.003 0.000 2.326 67 K HA 0.334 4.654 4.320 -0.000 0.000 0.275 67 K C 0.326 176.936 176.600 0.018 0.000 1.018 67 K CA 0.162 56.453 56.287 0.006 0.000 0.962 67 K CB 0.296 32.799 32.500 0.005 0.000 0.953 67 K HN 0.770 nan 8.250 nan 0.000 0.475 68 R N 1.567 122.080 120.500 0.021 0.000 3.875 68 R HA -0.183 4.157 4.340 -0.000 0.000 0.321 68 R C -1.409 174.928 176.300 0.062 0.000 1.196 68 R CA 1.916 58.035 56.100 0.032 0.000 0.868 68 R CB -1.896 28.418 30.300 0.023 0.000 1.333 68 R HN 0.760 nan 8.270 nan 0.000 0.522 69 K N 0.033 120.475 120.400 0.070 0.000 2.793 69 K HA 0.348 4.668 4.320 -0.000 0.000 0.269 69 K C -0.951 175.698 176.600 0.082 0.000 1.124 69 K CA -0.591 55.760 56.287 0.106 0.000 1.074 69 K CB 0.511 33.061 32.500 0.084 0.000 1.322 69 K HN 0.259 nan 8.250 nan 0.000 0.532 70 R N 3.076 123.652 120.500 0.126 0.000 2.711 70 R HA 0.309 4.649 4.340 -0.000 0.000 0.350 70 R C -1.357 174.774 176.300 -0.282 0.000 1.146 70 R CA -0.306 55.752 56.100 -0.070 0.000 1.190 70 R CB 0.396 30.604 30.300 -0.154 0.000 1.312 70 R HN 0.200 nan 8.270 nan 0.000 0.635 71 F N -0.539 119.451 119.950 0.067 0.000 2.619 71 F HA 0.517 5.044 4.527 -0.000 0.000 0.308 71 F C -0.046 175.796 175.800 0.069 0.000 1.097 71 F CA -0.824 57.211 58.000 0.059 0.000 0.953 71 F CB 1.988 41.030 39.000 0.070 0.000 1.287 71 F HN -0.207 nan 8.300 nan 0.000 0.446 72 R N 0.844 121.484 120.500 0.234 0.000 2.740 72 R HA 0.685 5.025 4.340 -0.000 0.000 0.282 72 R C -1.492 174.859 176.300 0.085 0.000 0.969 72 R CA -1.156 55.046 56.100 0.169 0.000 0.918 72 R CB 2.361 32.747 30.300 0.143 0.000 1.175 72 R HN 0.378 nan 8.270 nan 0.000 0.464 73 V N 4.951 124.869 119.914 0.006 0.000 2.390 73 V HA -0.057 4.063 4.120 -0.000 0.000 0.260 73 V C 1.370 177.403 176.094 -0.103 0.000 1.043 73 V CA 0.268 62.463 62.300 -0.176 0.000 1.047 73 V CB 0.427 31.961 31.823 -0.483 0.000 1.066 73 V HN 0.664 nan 8.190 nan 0.000 0.481 74 L N 5.930 127.106 121.223 -0.078 0.000 2.141 74 L HA 0.086 4.426 4.340 -0.000 0.000 0.209 74 L C 1.099 177.969 176.870 -0.000 0.000 1.094 74 L CA 1.558 56.388 54.840 -0.017 0.000 0.763 74 L CB -0.314 41.736 42.059 -0.014 0.000 0.908 74 L HN 0.930 nan 8.230 nan 0.000 0.437 75 R N -2.222 118.241 120.500 -0.061 0.000 3.139 75 R HA 0.235 4.575 4.340 -0.000 0.000 0.287 75 R C -1.913 174.380 176.300 -0.012 0.000 0.978 75 R CA -0.833 55.290 56.100 0.038 0.000 0.837 75 R CB -0.083 30.244 30.300 0.044 0.000 1.330 75 R HN 0.020 nan 8.270 nan 0.000 0.527 76 L N 2.347 123.649 121.223 0.131 0.000 2.295 76 L HA 0.435 4.775 4.340 -0.000 0.000 0.285 76 L C 0.176 177.074 176.870 0.047 0.000 1.035 76 L CA -0.593 54.311 54.840 0.107 0.000 0.806 76 L CB 1.898 44.099 42.059 0.237 0.000 1.214 76 L HN 0.671 nan 8.230 nan 0.000 0.426 77 V N 3.073 122.995 119.914 0.012 0.000 2.521 77 V HA 0.083 4.203 4.120 -0.000 0.000 0.239 77 V C 0.108 176.208 176.094 0.010 0.000 1.053 77 V CA 0.685 62.986 62.300 0.003 0.000 1.073 77 V CB -0.112 31.701 31.823 -0.017 0.000 0.746 77 V HN 0.895 nan 8.190 nan 0.000 0.476 78 E N -0.353 119.854 120.200 0.011 0.000 2.311 78 E HA 0.444 4.794 4.350 -0.000 0.000 0.281 78 E C -0.843 175.770 176.600 0.020 0.000 0.905 78 E CA -0.319 56.089 56.400 0.013 0.000 0.778 78 E CB 1.735 31.438 29.700 0.005 0.000 1.240 78 E HN 0.035 nan 8.360 nan 0.000 0.410 79 S N 2.784 118.499 115.700 0.024 0.000 2.576 79 S HA 0.558 5.028 4.470 -0.000 0.000 0.276 79 S C 0.745 175.356 174.600 0.018 0.000 1.339 79 S CA 0.836 59.053 58.200 0.027 0.000 1.039 79 S CB 0.231 63.446 63.200 0.024 0.000 0.902 79 S HN 1.296 nan 8.310 nan 0.000 0.516 80 G N 2.822 111.633 108.800 0.019 0.000 3.044 80 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.648 80 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.648 80 G C -0.280 174.626 174.900 0.010 0.000 1.620 80 G CA 0.360 45.469 45.100 0.014 0.000 1.109 80 G HN 1.980 nan 8.290 nan 0.000 0.587 81 R N 0.084 120.590 120.500 0.010 0.000 2.272 81 R HA -0.045 4.295 4.340 -0.000 0.000 0.275 81 R C 0.557 176.864 176.300 0.011 0.000 0.880 81 R CA 0.161 56.267 56.100 0.009 0.000 0.768 81 R CB -1.645 28.659 30.300 0.006 0.000 1.563 81 R HN 0.600 nan 8.270 nan 0.000 0.331 82 M N 1.302 120.910 119.600 0.014 0.000 2.686 82 M HA -0.051 4.429 4.480 -0.000 0.000 0.246 82 M C 1.355 177.668 176.300 0.022 0.000 1.096 82 M CA 1.289 56.601 55.300 0.020 0.000 1.076 82 M CB -0.851 31.761 32.600 0.020 0.000 1.504 82 M HN 0.651 nan 8.290 nan 0.000 0.524 83 D N 0.578 120.988 120.400 0.016 0.000 2.218 83 D HA -0.183 4.457 4.640 -0.000 0.000 0.204 83 D C 1.921 178.234 176.300 0.022 0.000 0.976 83 D CA 1.085 55.094 54.000 0.016 0.000 0.853 83 D CB -0.491 40.316 40.800 0.011 0.000 0.939 83 D HN 0.376 nan 8.370 nan 0.000 0.481 84 L N 0.205 121.441 121.223 0.022 0.000 2.249 84 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 84 L C 2.598 179.498 176.870 0.049 0.000 1.090 84 L CA 0.207 55.062 54.840 0.026 0.000 0.802 84 L CB 0.201 42.265 42.059 0.008 0.000 0.947 84 L HN -0.095 nan 8.230 nan 0.000 0.453 85 V N -1.128 118.816 119.914 0.051 0.000 2.591 85 V HA -0.139 3.981 4.120 -0.000 0.000 0.249 85 V C 2.406 178.572 176.094 0.119 0.000 1.053 85 V CA 1.111 63.466 62.300 0.093 0.000 1.068 85 V CB -0.368 31.496 31.823 0.067 0.000 0.689 85 V HN 0.341 nan 8.190 nan 0.000 0.462 86 E N 0.809 121.047 120.200 0.064 0.000 2.031 86 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 86 E C 2.282 178.901 176.600 0.031 0.000 0.994 86 E CA 1.193 57.615 56.400 0.037 0.000 0.800 86 E CB -0.206 29.506 29.700 0.019 0.000 0.752 86 E HN 0.504 nan 8.360 nan 0.000 0.447 87 K N -0.199 120.228 120.400 0.044 0.000 2.059 87 K HA -0.237 4.083 4.320 -0.000 0.000 0.212 87 K C 2.295 178.923 176.600 0.047 0.000 1.050 87 K CA 1.836 58.147 56.287 0.039 0.000 0.927 87 K CB -0.444 32.086 32.500 0.050 0.000 0.714 87 K HN 0.148 nan 8.250 nan 0.000 0.447 88 Y N 1.504 121.783 120.300 -0.036 0.000 2.114 88 Y HA -0.191 4.359 4.550 -0.000 0.000 0.284 88 Y C 1.877 177.728 175.900 -0.082 0.000 1.143 88 Y CA 1.349 59.416 58.100 -0.055 0.000 1.135 88 Y CB -0.421 38.015 38.460 -0.041 0.000 0.980 88 Y HN -0.019 nan 8.280 nan 0.000 0.499 89 L N -0.143 120.983 121.223 -0.162 0.000 2.043 89 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 89 L C 2.496 179.194 176.870 -0.286 0.000 1.075 89 L CA 1.773 56.443 54.840 -0.284 0.000 0.752 89 L CB -0.614 41.396 42.059 -0.081 0.000 0.891 89 L HN 0.348 nan 8.230 nan 0.000 0.432 90 I N -0.857 119.609 120.570 -0.173 0.000 2.252 90 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 90 I C 2.821 178.827 176.117 -0.185 0.000 1.102 90 I CA 0.978 62.197 61.300 -0.136 0.000 1.385 90 I CB -0.357 37.604 38.000 -0.066 0.000 1.064 90 I HN 0.256 nan 8.210 nan 0.000 0.414 91 R N 1.151 121.523 120.500 -0.214 0.000 2.103 91 R HA -0.219 4.121 4.340 -0.000 0.000 0.242 91 R C 2.345 178.319 176.300 -0.543 0.000 1.142 91 R CA 1.638 57.599 56.100 -0.232 0.000 0.960 91 R CB -0.230 29.974 30.300 -0.160 0.000 0.858 91 R HN 0.224 nan 8.270 nan 0.000 0.439 92 R N 0.020 120.079 120.500 -0.735 0.000 2.323 92 R HA -0.086 4.254 4.340 -0.000 0.000 0.198 92 R C 1.663 177.661 176.300 -0.503 0.000 0.988 92 R CA 0.546 56.067 56.100 -0.965 0.000 1.041 92 R CB 0.187 30.008 30.300 -0.797 0.000 0.926 92 R HN 0.169 nan 8.270 nan 0.000 0.476 93 Q N 0.565 120.182 119.800 -0.306 0.000 2.061 93 Q HA -0.014 4.326 4.340 -0.000 0.000 0.195 93 Q C 1.324 177.314 176.000 -0.017 0.000 0.967 93 Q CA 1.579 57.304 55.803 -0.131 0.000 0.829 93 Q CB 0.027 28.705 28.738 -0.099 0.000 0.900 93 Q HN 0.281 nan 8.270 nan 0.000 0.450 94 N N -0.283 118.435 118.700 0.029 0.000 2.258 94 N HA -0.197 4.543 4.740 -0.000 0.000 0.187 94 N C 1.335 176.976 175.510 0.218 0.000 1.012 94 N CA 1.092 54.212 53.050 0.117 0.000 0.870 94 N CB -0.426 38.141 38.487 0.133 0.000 0.977 94 N HN 0.311 nan 8.380 nan 0.000 0.434 95 Y N 1.778 122.057 120.300 -0.035 0.000 2.241 95 Y HA -0.156 4.394 4.550 -0.000 0.000 0.286 95 Y C 2.326 178.212 175.900 -0.023 0.000 1.166 95 Y CA 0.648 58.731 58.100 -0.028 0.000 1.203 95 Y CB -0.845 37.593 38.460 -0.036 0.000 0.977 95 Y HN 0.258 nan 8.280 nan 0.000 0.529 96 Q N -0.587 119.300 119.800 0.145 0.000 2.297 96 Q HA -0.113 4.227 4.340 -0.000 0.000 0.208 96 Q C 1.689 177.716 176.000 0.045 0.000 0.981 96 Q CA 1.098 56.942 55.803 0.069 0.000 0.876 96 Q CB -0.083 28.677 28.738 0.036 0.000 0.921 96 Q HN 0.385 nan 8.270 nan 0.000 0.446 97 S N 0.677 116.407 115.700 0.049 0.000 2.282 97 S HA 0.065 4.535 4.470 -0.000 0.000 0.184 97 S C 0.087 174.693 174.600 0.010 0.000 1.310 97 S CA -0.474 57.741 58.200 0.025 0.000 1.682 97 S CB -0.259 62.956 63.200 0.026 0.000 0.641 97 S HN 0.342 nan 8.310 nan 0.000 0.404 98 L N 1.810 123.032 121.223 -0.002 0.000 4.091 98 L HA -0.152 4.188 4.340 -0.000 0.000 0.526 98 L C 0.259 177.112 176.870 -0.027 0.000 0.961 98 L CA 0.358 55.184 54.840 -0.023 0.000 0.778 98 L CB -2.409 39.620 42.059 -0.049 0.000 0.861 98 L HN 0.637 nan 8.230 nan 0.000 0.901 99 S N 0.142 115.832 115.700 -0.017 0.000 4.150 99 S HA 0.487 4.957 4.470 -0.000 0.000 0.275 99 S C -0.171 174.423 174.600 -0.011 0.000 1.004 99 S CA -0.685 57.506 58.200 -0.016 0.000 1.234 99 S CB 0.926 64.121 63.200 -0.009 0.000 1.818 99 S HN 0.370 nan 8.310 nan 0.000 0.499 100 K N 0.942 121.338 120.400 -0.007 0.000 3.122 100 K HA 0.553 4.873 4.320 -0.000 0.000 0.193 100 K C -0.122 176.476 176.600 -0.003 0.000 1.141 100 K CA -0.464 55.820 56.287 -0.005 0.000 0.975 100 K CB 0.615 33.113 32.500 -0.005 0.000 1.173 100 K HN 0.394 nan 8.250 nan 0.000 0.546 101 R N -0.676 119.823 120.500 -0.002 0.000 4.683 101 R HA 0.293 4.633 4.340 -0.000 0.000 0.155 101 R C -1.239 175.061 176.300 -0.000 0.000 0.840 101 R CA 0.085 56.185 56.100 -0.001 0.000 0.528 101 R CB -0.015 30.285 30.300 0.001 0.000 1.925 101 R HN 0.409 nan 8.270 nan 0.000 0.344 102 G N -0.611 108.189 108.800 0.001 0.000 2.646 102 G HA2 0.527 4.487 3.960 -0.000 0.000 0.291 102 G HA3 0.527 4.487 3.960 -0.000 0.000 0.291 102 G C -0.671 174.231 174.900 0.003 0.000 1.445 102 G CA 0.141 45.242 45.100 0.002 0.000 0.814 102 G HN 0.634 nan 8.290 nan 0.000 0.495 103 G N -0.846 107.956 108.800 0.003 0.000 3.310 103 G HA2 0.530 4.490 3.960 -0.000 0.000 0.176 103 G HA3 0.530 4.490 3.960 -0.000 0.000 0.176 103 G C 0.583 175.485 174.900 0.003 0.000 1.307 103 G CA 0.349 45.452 45.100 0.004 0.000 0.935 103 G HN 0.661 nan 8.290 nan 0.000 0.628 104 K N -1.061 119.340 120.400 0.002 0.000 2.494 104 K HA 0.635 4.955 4.320 -0.000 0.000 0.244 104 K C 0.357 176.958 176.600 0.001 0.000 1.137 104 K CA 0.873 57.161 56.287 0.001 0.000 0.872 104 K CB 0.645 33.145 32.500 0.000 0.000 1.456 104 K HN 0.671 nan 8.250 nan 0.000 0.435 105 A N 0.000 122.821 122.820 0.001 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.038 52.037 0.001 0.000 0.836 105 A CB 0.000 19.000 19.000 0.000 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486