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 2pg1_1_H DATA FIRST_RESID 9 DATA SEQUENCE QFIVDDVSKT IKEAIETTIG GNAYQHDKVN NWTGQVVENC LTVLTKEQKP DATA SEQUENCE YKYIVTAXIX QKNGAGLHTA SSCYWNNDTD GSCTVRWENK TXYCIVSVFG DATA SEQUENCE LAV 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.825 176.000 -0.292 0.000 1.003 9 Q CA 0.000 55.768 55.803 -0.059 0.000 1.022 9 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 10 F N 1.931 121.701 119.950 -0.300 0.000 2.325 10 F HA 0.501 5.027 4.527 -0.001 0.000 0.369 10 F C -0.402 175.319 175.800 -0.131 0.000 1.095 10 F CA -0.661 57.182 58.000 -0.262 0.000 1.082 10 F CB 0.395 39.278 39.000 -0.194 0.000 1.289 10 F HN 0.358 nan 8.300 nan 0.000 0.462 11 I N 7.575 127.923 120.570 -0.369 0.000 2.269 11 I HA 0.063 4.233 4.170 -0.001 0.000 0.293 11 I C 1.139 177.062 176.117 -0.323 0.000 1.106 11 I CA 0.162 61.321 61.300 -0.235 0.000 1.248 11 I CB 0.883 38.772 38.000 -0.186 0.000 1.444 11 I HN 0.584 nan 8.210 nan 0.000 0.497 12 V N 5.839 125.680 119.914 -0.121 0.000 2.277 12 V HA -0.339 3.781 4.120 -0.001 0.000 0.253 12 V C 1.895 177.933 176.094 -0.094 0.000 1.067 12 V CA 2.462 64.739 62.300 -0.039 0.000 1.047 12 V CB -0.145 31.745 31.823 0.112 0.000 0.649 12 V HN 0.813 nan 8.190 nan 0.000 0.447 13 D N -0.522 119.832 120.400 -0.076 0.000 2.182 13 D HA -0.163 4.477 4.640 -0.001 0.000 0.201 13 D C 1.873 178.114 176.300 -0.097 0.000 0.986 13 D CA 1.705 55.666 54.000 -0.066 0.000 0.847 13 D CB -0.217 40.555 40.800 -0.048 0.000 0.942 13 D HN 0.601 nan 8.370 nan 0.000 0.467 14 D N 0.320 120.630 120.400 -0.150 0.000 2.084 14 D HA -0.098 4.541 4.640 -0.001 0.000 0.196 14 D C 2.424 178.619 176.300 -0.174 0.000 0.985 14 D CA 0.486 54.389 54.000 -0.161 0.000 0.826 14 D CB -0.258 40.422 40.800 -0.200 0.000 0.978 14 D HN 0.059 nan 8.370 nan 0.000 0.456 15 V N 1.130 120.892 119.914 -0.253 0.000 2.282 15 V HA -0.265 3.854 4.120 -0.001 0.000 0.249 15 V C 2.662 178.691 176.094 -0.108 0.000 1.057 15 V CA 1.999 64.168 62.300 -0.218 0.000 1.032 15 V CB -0.793 30.852 31.823 -0.297 0.000 0.645 15 V HN 0.187 nan 8.190 nan 0.000 0.447 16 S N -0.438 115.215 115.700 -0.078 0.000 2.372 16 S HA -0.316 4.153 4.470 -0.001 0.000 0.227 16 S C 2.070 176.648 174.600 -0.036 0.000 1.044 16 S CA 2.257 60.437 58.200 -0.033 0.000 1.050 16 S CB -0.281 62.909 63.200 -0.017 0.000 0.901 16 S HN 0.666 nan 8.310 nan 0.000 0.447 17 K N -0.131 120.238 120.400 -0.051 0.000 2.026 17 K HA -0.074 4.245 4.320 -0.001 0.000 0.208 17 K C 2.357 178.925 176.600 -0.053 0.000 1.048 17 K CA 1.804 58.064 56.287 -0.044 0.000 0.929 17 K CB -0.800 31.669 32.500 -0.051 0.000 0.713 17 K HN 0.407 nan 8.250 nan 0.000 0.439 18 T N 2.210 116.720 114.554 -0.074 0.000 2.635 18 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 18 T C 2.009 176.667 174.700 -0.070 0.000 1.040 18 T CA 1.540 63.593 62.100 -0.080 0.000 1.156 18 T CB -0.349 68.456 68.868 -0.105 0.000 0.863 18 T HN 0.145 nan 8.240 nan 0.000 0.430 19 I N 0.844 121.378 120.570 -0.061 0.000 2.127 19 I HA -0.240 3.929 4.170 -0.001 0.000 0.241 19 I C 2.612 178.690 176.117 -0.066 0.000 1.075 19 I CA 1.561 62.828 61.300 -0.055 0.000 1.334 19 I CB -0.412 37.570 38.000 -0.030 0.000 1.040 19 I HN 0.220 nan 8.210 nan 0.000 0.405 20 K N 0.622 121.000 120.400 -0.036 0.000 2.074 20 K HA -0.222 4.098 4.320 -0.001 0.000 0.209 20 K C 2.034 178.603 176.600 -0.051 0.000 1.048 20 K CA 1.655 57.932 56.287 -0.017 0.000 0.926 20 K CB -0.193 32.326 32.500 0.032 0.000 0.713 20 K HN 0.416 nan 8.250 nan 0.000 0.444 21 E N 0.375 120.544 120.200 -0.053 0.000 2.047 21 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 21 E C 2.127 178.670 176.600 -0.094 0.000 0.987 21 E CA 0.960 57.324 56.400 -0.060 0.000 0.799 21 E CB -0.111 29.558 29.700 -0.052 0.000 0.752 21 E HN 0.335 nan 8.360 nan 0.000 0.449 22 A N 1.279 124.037 122.820 -0.103 0.000 1.908 22 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 22 A C 2.160 179.631 177.584 -0.188 0.000 1.181 22 A CA 1.141 53.107 52.037 -0.120 0.000 0.627 22 A CB -0.587 18.355 19.000 -0.098 0.000 0.818 22 A HN 0.130 nan 8.150 nan 0.000 0.445 23 I N -1.155 119.264 120.570 -0.252 0.000 2.133 23 I HA -0.215 3.954 4.170 -0.001 0.000 0.238 23 I C 2.559 178.382 176.117 -0.491 0.000 1.074 23 I CA 1.714 62.737 61.300 -0.461 0.000 1.342 23 I CB -0.448 37.149 38.000 -0.672 0.000 1.053 23 I HN 0.273 nan 8.210 nan 0.000 0.404 24 E N 0.699 120.712 120.200 -0.313 0.000 2.130 24 E HA -0.207 4.143 4.350 -0.001 0.000 0.196 24 E C 2.106 178.612 176.600 -0.156 0.000 0.998 24 E CA 1.908 58.223 56.400 -0.142 0.000 0.806 24 E CB -0.195 29.504 29.700 -0.003 0.000 0.738 24 E HN 0.345 nan 8.360 nan 0.000 0.459 25 T N -0.862 113.597 114.554 -0.157 0.000 2.857 25 T HA -0.071 4.278 4.350 -0.001 0.000 0.266 25 T C 1.740 176.330 174.700 -0.184 0.000 1.048 25 T CA 1.628 63.647 62.100 -0.135 0.000 1.139 25 T CB -0.287 68.521 68.868 -0.101 0.000 0.874 25 T HN 0.219 nan 8.240 nan 0.000 0.455 26 T N 2.160 116.563 114.554 -0.251 0.000 2.852 26 T HA 0.156 4.505 4.350 -0.001 0.000 0.256 26 T C 1.840 176.179 174.700 -0.601 0.000 1.038 26 T CA 0.941 62.852 62.100 -0.315 0.000 1.141 26 T CB -0.117 68.605 68.868 -0.243 0.000 0.869 26 T HN 0.617 nan 8.240 nan 0.000 0.439 27 I N -1.227 118.956 120.570 -0.645 0.000 4.240 27 I HA 0.494 4.664 4.170 -0.001 0.000 0.331 27 I C 0.973 176.821 176.117 -0.448 0.000 1.381 27 I CA -0.749 60.055 61.300 -0.827 0.000 1.136 27 I CB -0.176 37.308 38.000 -0.859 0.000 1.137 27 I HN 0.004 nan 8.210 nan 0.000 0.411 28 G N 1.672 110.302 108.800 -0.283 0.000 2.178 28 G HA2 0.279 4.239 3.960 -0.001 0.000 0.244 28 G HA3 0.279 4.239 3.960 -0.001 0.000 0.244 28 G C 1.123 176.029 174.900 0.009 0.000 1.213 28 G CA 0.513 45.616 45.100 0.004 0.000 0.912 28 G HN 0.924 nan 8.290 nan 0.000 0.474 29 G N 1.734 110.600 108.800 0.110 0.000 2.225 29 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.267 29 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.267 29 G C 0.338 175.247 174.900 0.015 0.000 1.024 29 G CA 0.589 45.718 45.100 0.049 0.000 0.784 29 G HN 0.904 nan 8.290 nan 0.000 0.507 30 N N -0.306 118.388 118.700 -0.011 0.000 2.592 30 N HA 0.844 5.583 4.740 -0.001 0.000 0.292 30 N C 0.018 175.575 175.510 0.078 0.000 1.260 30 N CA 0.312 53.348 53.050 -0.023 0.000 0.910 30 N CB 1.442 39.775 38.487 -0.257 0.000 1.257 30 N HN 0.732 nan 8.380 nan 0.000 0.569 31 A N 0.066 122.986 122.820 0.168 0.000 2.355 31 A HA 0.392 4.711 4.320 -0.001 0.000 0.317 31 A C -1.318 176.477 177.584 0.352 0.000 1.094 31 A CA -0.563 51.607 52.037 0.222 0.000 0.764 31 A CB 0.203 19.302 19.000 0.165 0.000 1.230 31 A HN 0.682 nan 8.150 nan 0.000 0.448 32 Y N 2.056 122.510 120.300 0.257 0.000 2.805 32 Y HA 0.242 4.792 4.550 -0.000 0.000 0.337 32 Y C 0.627 176.644 175.900 0.194 0.000 1.252 32 Y CA 1.812 60.084 58.100 0.287 0.000 1.515 32 Y CB 0.450 39.029 38.460 0.197 0.000 1.305 32 Y HN 0.705 nan 8.280 nan 0.000 0.600 33 Q N 3.890 123.208 119.800 -0.805 0.000 2.643 33 Q HA 0.111 4.451 4.340 -0.001 0.000 0.225 33 Q C -0.069 175.489 176.000 -0.736 0.000 0.786 33 Q CA -0.776 54.705 55.803 -0.537 0.000 0.953 33 Q CB 0.209 28.834 28.738 -0.189 0.000 1.517 33 Q HN 0.921 nan 8.270 nan 0.000 0.457 34 H N 3.607 122.261 119.070 -0.693 0.000 2.322 34 H HA -0.272 4.283 4.556 -0.001 0.000 0.282 34 H C 0.964 176.088 175.328 -0.339 0.000 1.130 34 H CA 3.132 58.970 56.048 -0.351 0.000 1.160 34 H CB 0.322 30.059 29.762 -0.043 0.000 1.352 34 H HN 0.885 nan 8.280 nan 0.000 0.469 35 D N -0.367 119.779 120.400 -0.423 0.000 2.644 35 D HA 0.000 4.640 4.640 -0.001 0.000 0.252 35 D C 0.653 176.648 176.300 -0.509 0.000 1.254 35 D CA 0.378 54.109 54.000 -0.450 0.000 0.884 35 D CB -0.080 40.572 40.800 -0.246 0.000 1.034 35 D HN 0.569 nan 8.370 nan 0.000 0.473 36 K N -1.147 118.816 120.400 -0.728 0.000 2.614 36 K HA 0.012 4.331 4.320 -0.001 0.000 0.183 36 K C 1.691 177.458 176.600 -1.388 0.000 1.792 36 K CA 0.125 55.773 56.287 -1.066 0.000 1.211 36 K CB 0.525 32.227 32.500 -1.330 0.000 1.735 36 K HN -0.048 nan 8.250 nan 0.000 0.587 37 V N 1.897 121.210 119.914 -1.002 0.000 2.332 37 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 37 V C 1.540 177.519 176.094 -0.191 0.000 1.055 37 V CA 2.174 64.206 62.300 -0.447 0.000 1.038 37 V CB -0.770 30.966 31.823 -0.145 0.000 0.651 37 V HN 0.313 nan 8.190 nan 0.000 0.450 38 N N 0.547 119.099 118.700 -0.246 0.000 2.459 38 N HA -0.141 4.599 4.740 -0.001 0.000 0.181 38 N C 1.747 177.191 175.510 -0.109 0.000 1.046 38 N CA 0.962 53.939 53.050 -0.121 0.000 0.904 38 N CB -0.187 38.223 38.487 -0.128 0.000 0.964 38 N HN 0.593 nan 8.380 nan 0.000 0.444 39 N N -0.169 118.402 118.700 -0.215 0.000 2.333 39 N HA -0.088 4.651 4.740 -0.001 0.000 0.178 39 N C 1.077 176.613 175.510 0.044 0.000 1.018 39 N CA 0.894 53.867 53.050 -0.128 0.000 0.882 39 N CB 0.035 38.394 38.487 -0.213 0.000 0.984 39 N HN 0.210 nan 8.380 nan 0.000 0.434 40 W N 1.152 122.418 121.300 -0.057 0.000 2.409 40 W HA 0.029 4.689 4.660 0.000 0.000 0.299 40 W C 2.401 178.892 176.519 -0.047 0.000 1.203 40 W CA 1.792 59.103 57.345 -0.057 0.000 1.298 40 W CB -1.599 27.822 29.460 -0.065 0.000 1.127 40 W HN 0.203 nan 8.180 nan 0.000 0.528 41 T N -1.677 113.004 114.554 0.213 0.000 2.720 41 T HA -0.138 4.211 4.350 -0.001 0.000 0.268 41 T C 2.118 176.868 174.700 0.082 0.000 1.037 41 T CA 1.893 64.067 62.100 0.124 0.000 1.144 41 T CB -1.163 67.768 68.868 0.105 0.000 0.864 41 T HN 0.114 nan 8.240 nan 0.000 0.444 42 G N 1.047 109.889 108.800 0.070 0.000 2.418 42 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.217 42 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.217 42 G C 1.667 176.594 174.900 0.045 0.000 1.158 42 G CA 0.692 45.820 45.100 0.048 0.000 0.771 42 G HN 0.610 nan 8.290 nan 0.000 0.545 43 Q N -0.204 119.633 119.800 0.062 0.000 2.124 43 Q HA -0.062 4.277 4.340 -0.001 0.000 0.202 43 Q C 2.837 178.845 176.000 0.014 0.000 0.977 43 Q CA 1.292 57.121 55.803 0.044 0.000 0.850 43 Q CB -0.198 28.583 28.738 0.072 0.000 0.901 43 Q HN 0.421 nan 8.270 nan 0.000 0.429 44 V N 0.074 119.995 119.914 0.011 0.000 2.358 44 V HA -0.208 3.912 4.120 -0.001 0.000 0.246 44 V C 2.215 178.304 176.094 -0.008 0.000 1.047 44 V CA 1.316 63.601 62.300 -0.024 0.000 1.035 44 V CB -0.449 31.351 31.823 -0.040 0.000 0.658 44 V HN 0.170 nan 8.190 nan 0.000 0.452 45 V N 0.147 120.071 119.914 0.017 0.000 2.343 45 V HA -0.289 3.830 4.120 -0.001 0.000 0.247 45 V C 2.472 178.577 176.094 0.018 0.000 1.051 45 V CA 2.416 64.733 62.300 0.028 0.000 1.036 45 V CB -0.481 31.369 31.823 0.046 0.000 0.654 45 V HN 0.688 nan 8.190 nan 0.000 0.451 46 E N 0.344 120.553 120.200 0.014 0.000 2.072 46 E HA -0.229 4.121 4.350 -0.001 0.000 0.190 46 E C 2.235 178.829 176.600 -0.010 0.000 0.982 46 E CA 1.322 57.726 56.400 0.007 0.000 0.803 46 E CB -0.274 29.432 29.700 0.011 0.000 0.755 46 E HN 0.597 nan 8.360 nan 0.000 0.453 47 N N 0.636 119.325 118.700 -0.017 0.000 2.007 47 N HA -0.198 4.542 4.740 -0.001 0.000 0.197 47 N C 1.836 177.318 175.510 -0.047 0.000 1.050 47 N CA 1.990 55.020 53.050 -0.034 0.000 0.856 47 N CB -0.763 37.698 38.487 -0.044 0.000 1.050 47 N HN 0.327 nan 8.380 nan 0.000 0.423 48 C N 1.080 120.352 119.300 -0.047 0.000 2.393 48 C HA -0.109 4.350 4.460 -0.001 0.000 0.276 48 C C 3.055 177.994 174.990 -0.084 0.000 1.215 48 C CA 0.391 59.371 59.018 -0.064 0.000 1.743 48 C CB -1.442 26.274 27.740 -0.040 0.000 2.044 48 C HN 0.487 nan 8.230 nan 0.000 0.464 49 L N -0.018 121.175 121.223 -0.049 0.000 2.012 49 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 49 L C 2.778 179.605 176.870 -0.071 0.000 1.073 49 L CA 2.003 56.812 54.840 -0.052 0.000 0.748 49 L CB -0.978 41.085 42.059 0.008 0.000 0.891 49 L HN 0.401 nan 8.230 nan 0.000 0.431 50 T N -0.738 113.788 114.554 -0.046 0.000 2.720 50 T HA -0.191 4.159 4.350 -0.001 0.000 0.268 50 T C 1.898 176.558 174.700 -0.066 0.000 1.037 50 T CA 1.551 63.627 62.100 -0.041 0.000 1.144 50 T CB -0.195 68.656 68.868 -0.029 0.000 0.864 50 T HN 0.080 nan 8.240 nan 0.000 0.444 51 V N 1.398 121.260 119.914 -0.086 0.000 2.270 51 V HA -0.106 4.014 4.120 -0.001 0.000 0.245 51 V C 2.480 178.485 176.094 -0.149 0.000 1.043 51 V CA 1.522 63.761 62.300 -0.102 0.000 1.014 51 V CB -0.677 31.083 31.823 -0.104 0.000 0.645 51 V HN 0.443 nan 8.190 nan 0.000 0.447 52 L N 0.717 121.798 121.223 -0.236 0.000 2.131 52 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 52 L C 2.515 179.192 176.870 -0.321 0.000 1.092 52 L CA 1.994 56.585 54.840 -0.416 0.000 0.759 52 L CB -1.010 40.565 42.059 -0.806 0.000 0.903 52 L HN 0.588 nan 8.230 nan 0.000 0.435 53 T N -4.348 110.104 114.554 -0.171 0.000 3.100 53 T HA -0.022 4.327 4.350 -0.001 0.000 0.253 53 T C 1.699 176.405 174.700 0.011 0.000 1.118 53 T CA 0.097 62.188 62.100 -0.015 0.000 1.058 53 T CB 0.111 69.000 68.868 0.035 0.000 0.953 53 T HN 0.177 nan 8.240 nan 0.000 0.515 54 K N 1.009 121.395 120.400 -0.023 0.000 2.057 54 K HA -0.044 4.276 4.320 -0.001 0.000 0.206 54 K C 2.479 179.083 176.600 0.006 0.000 1.050 54 K CA 0.913 57.195 56.287 -0.009 0.000 0.935 54 K CB -0.053 32.432 32.500 -0.025 0.000 0.715 54 K HN 0.175 nan 8.250 nan 0.000 0.439 55 E N 0.567 120.767 120.200 -0.001 0.000 2.147 55 E HA -0.257 4.093 4.350 -0.001 0.000 0.199 55 E C 0.394 177.023 176.600 0.048 0.000 1.005 55 E CA 1.089 57.498 56.400 0.015 0.000 0.810 55 E CB 0.109 29.815 29.700 0.010 0.000 0.736 55 E HN 0.254 nan 8.360 nan 0.000 0.460 56 Q N -0.957 118.889 119.800 0.078 0.000 2.460 56 Q HA -0.189 4.151 4.340 -0.001 0.000 0.248 56 Q C -0.324 175.749 176.000 0.121 0.000 0.847 56 Q CA 0.963 56.823 55.803 0.095 0.000 1.214 56 Q CB -1.818 26.957 28.738 0.062 0.000 1.523 56 Q HN 0.370 nan 8.270 nan 0.000 0.602 57 K N 0.765 121.259 120.400 0.157 0.000 2.344 57 K HA 0.022 4.342 4.320 -0.001 0.000 0.260 57 K C -1.719 175.016 176.600 0.225 0.000 0.988 57 K CA -0.663 55.737 56.287 0.188 0.000 0.909 57 K CB 0.137 32.760 32.500 0.204 0.000 0.968 57 K HN -0.111 nan 8.250 nan 0.000 0.505 58 P HA 0.063 nan 4.420 nan 0.000 0.246 58 P C -1.284 176.038 177.300 0.036 0.000 1.686 58 P CA 0.331 63.496 63.100 0.108 0.000 0.867 58 P CB -0.076 31.648 31.700 0.041 0.000 1.733 59 Y N 0.007 120.265 120.300 -0.069 0.000 2.468 59 Y HA 0.423 4.973 4.550 -0.001 0.000 0.342 59 Y C 0.936 176.643 175.900 -0.322 0.000 1.021 59 Y CA -0.897 57.053 58.100 -0.249 0.000 1.079 59 Y CB 1.929 40.127 38.460 -0.438 0.000 1.226 59 Y HN -0.260 nan 8.280 nan 0.000 0.460 60 K N 2.178 122.462 120.400 -0.194 0.000 2.110 60 K HA 0.505 4.825 4.320 -0.001 0.000 0.263 60 K C -1.712 174.773 176.600 -0.192 0.000 0.975 60 K CA -0.690 55.546 56.287 -0.085 0.000 0.895 60 K CB 1.148 33.636 32.500 -0.021 0.000 1.060 60 K HN 0.511 nan 8.250 nan 0.000 0.448 61 Y N 1.147 121.562 120.300 0.193 0.000 2.442 61 Y HA 0.451 5.001 4.550 -0.001 0.000 0.344 61 Y C -0.243 175.775 175.900 0.197 0.000 0.976 61 Y CA -0.825 57.409 58.100 0.224 0.000 1.040 61 Y CB 1.463 40.045 38.460 0.202 0.000 1.228 61 Y HN 0.296 nan 8.280 nan 0.000 0.451 62 I N 3.683 124.505 120.570 0.420 0.000 2.436 62 I HA 0.563 4.732 4.170 -0.001 0.000 0.289 62 I C -1.176 175.166 176.117 0.375 0.000 1.010 62 I CA -0.988 60.508 61.300 0.326 0.000 1.098 62 I CB 1.691 39.848 38.000 0.261 0.000 1.266 62 I HN 0.234 nan 8.210 nan 0.000 0.434 63 V N 4.269 124.340 119.914 0.261 0.000 2.531 63 V HA 0.566 4.685 4.120 -0.001 0.000 0.301 63 V C -0.124 176.075 176.094 0.175 0.000 1.034 63 V CA -0.478 61.951 62.300 0.215 0.000 0.865 63 V CB 2.122 34.029 31.823 0.140 0.000 0.995 63 V HN 0.849 nan 8.190 nan 0.000 0.424 64 T N 1.910 116.573 114.554 0.182 0.000 2.876 64 T HA 0.937 5.287 4.350 -0.001 0.000 0.289 64 T C -0.470 174.298 174.700 0.112 0.000 1.014 64 T CA -0.101 62.086 62.100 0.145 0.000 0.986 64 T CB 2.127 71.098 68.868 0.172 0.000 1.021 64 T HN 1.176 nan 8.240 nan 0.000 0.458 70 K N 2.862 123.197 120.400 -0.108 0.000 2.416 70 K HA 0.095 4.414 4.320 -0.001 0.000 0.283 70 K C 0.260 176.820 176.600 -0.067 0.000 1.037 70 K CA 0.530 56.758 56.287 -0.097 0.000 0.995 70 K CB 0.408 32.782 32.500 -0.210 0.000 0.938 70 K HN 0.652 nan 8.250 nan 0.000 0.475 71 N N 1.656 120.348 118.700 -0.014 0.000 1.899 71 N HA -0.019 4.721 4.740 -0.001 0.000 0.223 71 N C 0.605 176.121 175.510 0.009 0.000 1.411 71 N CA 0.669 53.708 53.050 -0.017 0.000 0.737 71 N CB 0.882 39.348 38.487 -0.034 0.000 1.100 71 N HN 0.781 nan 8.380 nan 0.000 0.527 72 G N 0.920 109.743 108.800 0.038 0.000 2.232 72 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.226 72 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.226 72 G C 0.260 175.190 174.900 0.050 0.000 0.996 72 G CA 0.200 45.325 45.100 0.043 0.000 0.626 72 G HN 0.620 nan 8.290 nan 0.000 0.509 73 A N 0.629 123.479 122.820 0.050 0.000 2.425 73 A HA 0.664 4.984 4.320 -0.001 0.000 0.242 73 A C 1.073 178.678 177.584 0.034 0.000 1.077 73 A CA 1.043 53.105 52.037 0.041 0.000 0.781 73 A CB 0.392 19.412 19.000 0.034 0.000 1.020 73 A HN 1.790 nan 8.150 nan 0.000 0.494 74 G N -0.641 108.168 108.800 0.016 0.000 2.425 74 G HA2 0.536 4.495 3.960 -0.001 0.000 0.302 74 G HA3 0.536 4.495 3.960 -0.001 0.000 0.302 74 G C -1.015 173.833 174.900 -0.086 0.000 1.159 74 G CA -0.293 44.773 45.100 -0.057 0.000 0.865 74 G HN 0.933 nan 8.290 nan 0.000 0.515 75 L N 1.237 122.285 121.223 -0.292 0.000 2.436 75 L HA 0.561 4.900 4.340 -0.001 0.000 0.268 75 L C -0.945 175.699 176.870 -0.377 0.000 0.974 75 L CA -0.736 53.978 54.840 -0.210 0.000 0.826 75 L CB 1.818 43.744 42.059 -0.221 0.000 1.291 75 L HN 0.663 nan 8.230 nan 0.000 0.406 76 H N 2.537 121.575 119.070 -0.054 0.000 2.679 76 H HA 0.705 5.261 4.556 -0.001 0.000 0.360 76 H C -0.941 174.374 175.328 -0.022 0.000 1.105 76 H CA -0.598 55.426 56.048 -0.040 0.000 1.196 76 H CB 2.177 31.923 29.762 -0.027 0.000 1.636 76 H HN 0.659 nan 8.280 nan 0.000 0.531 77 T N -0.359 114.252 114.554 0.094 0.000 2.906 77 T HA 0.842 5.192 4.350 -0.001 0.000 0.295 77 T C -0.554 174.185 174.700 0.065 0.000 1.075 77 T CA -1.022 61.120 62.100 0.070 0.000 1.005 77 T CB 2.416 71.317 68.868 0.055 0.000 1.136 77 T HN 0.768 nan 8.240 nan 0.000 0.498 78 A N 1.176 124.031 122.820 0.057 0.000 2.574 78 A HA 0.901 5.221 4.320 -0.001 0.000 0.297 78 A C -0.415 177.199 177.584 0.050 0.000 1.062 78 A CA -0.560 51.505 52.037 0.048 0.000 0.686 78 A CB 1.425 20.442 19.000 0.028 0.000 1.285 78 A HN 1.955 nan 8.150 nan 0.000 0.403 79 S N 0.188 115.923 115.700 0.058 0.000 2.550 79 S HA 0.924 5.394 4.470 -0.001 0.000 0.270 79 S C -0.651 173.963 174.600 0.023 0.000 1.145 79 S CA -0.051 58.187 58.200 0.064 0.000 0.852 79 S CB 1.591 64.928 63.200 0.227 0.000 1.119 79 S HN 2.135 nan 8.310 nan 0.000 0.465 80 S N -0.355 115.306 115.700 -0.064 0.000 2.615 80 S HA 0.786 5.256 4.470 -0.001 0.000 0.268 80 S C -1.481 172.938 174.600 -0.302 0.000 1.146 80 S CA -0.460 57.653 58.200 -0.146 0.000 0.818 80 S CB 0.668 63.805 63.200 -0.104 0.000 1.111 80 S HN 1.529 nan 8.310 nan 0.000 0.465 81 C N 1.394 120.409 119.300 -0.475 0.000 3.171 81 C HA 0.737 5.196 4.460 -0.001 0.000 0.308 81 C C -1.586 173.137 174.990 -0.445 0.000 1.334 81 C CA -0.982 57.678 59.018 -0.596 0.000 1.473 81 C CB 0.766 27.831 27.740 -1.124 0.000 1.866 81 C HN 0.892 nan 8.230 nan 0.000 0.465 82 Y N 2.801 122.894 120.300 -0.345 0.000 2.464 82 Y HA 0.663 5.213 4.550 -0.001 0.000 0.326 82 Y C -0.769 175.146 175.900 0.025 0.000 0.969 82 Y CA -0.287 57.732 58.100 -0.135 0.000 1.270 82 Y CB 0.335 38.750 38.460 -0.075 0.000 1.103 82 Y HN 0.964 nan 8.280 nan 0.000 0.491 83 W N 3.462 124.559 121.300 -0.339 0.000 3.019 83 W HA 0.400 5.059 4.660 -0.001 0.000 0.412 83 W C -1.639 174.707 176.519 -0.289 0.000 1.087 83 W CA -1.622 55.561 57.345 -0.270 0.000 1.170 83 W CB 0.238 29.622 29.460 -0.126 0.000 1.483 83 W HN 0.316 nan 8.180 nan 0.000 0.606 84 N N 2.267 120.937 118.700 -0.050 0.000 2.521 84 N HA 0.059 4.798 4.740 -0.001 0.000 0.236 84 N C 0.321 175.606 175.510 -0.375 0.000 1.067 84 N CA 0.074 53.009 53.050 -0.192 0.000 0.939 84 N CB -0.027 38.339 38.487 -0.203 0.000 1.201 84 N HN 0.406 nan 8.380 nan 0.000 0.511 85 N N 2.000 120.595 118.700 -0.176 0.000 2.635 85 N HA -0.098 4.642 4.740 -0.001 0.000 0.191 85 N C -0.145 175.257 175.510 -0.181 0.000 1.155 85 N CA 0.730 53.682 53.050 -0.162 0.000 0.927 85 N CB 0.399 38.920 38.487 0.057 0.000 0.976 85 N HN 0.634 nan 8.380 nan 0.000 0.448 86 D N -1.419 118.873 120.400 -0.180 0.000 2.423 86 D HA 0.035 4.674 4.640 -0.001 0.000 0.208 86 D C 1.495 177.723 176.300 -0.120 0.000 1.068 86 D CA 0.742 54.672 54.000 -0.117 0.000 0.860 86 D CB 0.522 41.277 40.800 -0.076 0.000 0.992 86 D HN 0.355 nan 8.370 nan 0.000 0.504 87 T N -2.121 112.320 114.554 -0.187 0.000 3.028 87 T HA 0.056 4.406 4.350 -0.001 0.000 0.250 87 T C 0.612 175.242 174.700 -0.116 0.000 0.979 87 T CA -0.277 61.765 62.100 -0.097 0.000 1.004 87 T CB 0.506 69.296 68.868 -0.131 0.000 1.120 87 T HN -0.223 nan 8.240 nan 0.000 0.482 88 D N 1.577 121.694 120.400 -0.472 0.000 2.344 88 D HA 0.603 5.243 4.640 -0.001 0.000 0.244 88 D C 0.363 175.948 176.300 -1.191 0.000 1.134 88 D CA 0.180 53.712 54.000 -0.781 0.000 0.930 88 D CB 1.259 41.389 40.800 -1.117 0.000 1.175 88 D HN 0.586 nan 8.370 nan 0.000 0.437 89 G N -1.201 106.841 108.800 -1.265 0.000 2.608 89 G HA2 0.565 4.524 3.960 -0.001 0.000 0.291 89 G HA3 0.565 4.524 3.960 -0.001 0.000 0.291 89 G C -1.383 172.847 174.900 -1.117 0.000 1.425 89 G CA -0.577 43.862 45.100 -1.101 0.000 0.787 89 G HN 0.608 nan 8.290 nan 0.000 0.484 90 S N -2.522 112.919 115.700 -0.433 0.000 2.596 90 S HA 0.739 5.209 4.470 -0.001 0.000 0.270 90 S C -1.297 173.354 174.600 0.085 0.000 1.155 90 S CA -0.477 57.582 58.200 -0.236 0.000 0.827 90 S CB 1.556 64.623 63.200 -0.222 0.000 1.130 90 S HN 2.170 nan 8.310 nan 0.000 0.467 91 C N 1.920 121.229 119.300 0.015 0.000 2.642 91 C HA 0.792 5.251 4.460 -0.001 0.000 0.344 91 C C -0.779 174.176 174.990 -0.058 0.000 1.110 91 C CA 0.141 59.191 59.018 0.053 0.000 1.298 91 C CB 0.337 28.163 27.740 0.143 0.000 1.827 91 C HN 0.985 nan 8.230 nan 0.000 0.467 92 T N 5.061 119.593 114.554 -0.037 0.000 2.792 92 T HA 0.612 4.962 4.350 -0.001 0.000 0.280 92 T C -0.570 174.144 174.700 0.024 0.000 0.990 92 T CA -0.292 61.794 62.100 -0.023 0.000 0.960 92 T CB 1.454 70.316 68.868 -0.010 0.000 0.939 92 T HN 0.650 nan 8.240 nan 0.000 0.439 93 V N 4.682 124.620 119.914 0.040 0.000 2.495 93 V HA 0.512 4.632 4.120 -0.001 0.000 0.298 93 V C 0.047 176.205 176.094 0.107 0.000 1.031 93 V CA -1.001 61.341 62.300 0.070 0.000 0.871 93 V CB 1.756 33.619 31.823 0.067 0.000 0.988 93 V HN 0.730 nan 8.190 nan 0.000 0.432 94 R N 3.068 123.645 120.500 0.129 0.000 2.407 94 R HA 0.570 4.910 4.340 -0.001 0.000 0.303 94 R C -1.361 175.104 176.300 0.275 0.000 0.981 94 R CA -0.419 55.781 56.100 0.166 0.000 0.905 94 R CB 2.030 32.394 30.300 0.107 0.000 1.099 94 R HN 0.752 nan 8.270 nan 0.000 0.459 95 W N 2.448 123.794 121.300 0.077 0.000 3.217 95 W HA 0.260 4.920 4.660 -0.000 0.000 0.323 95 W C -1.351 175.235 176.519 0.112 0.000 1.216 95 W CA -0.399 56.987 57.345 0.068 0.000 1.194 95 W CB 1.749 31.232 29.460 0.040 0.000 1.397 95 W HN 0.682 nan 8.180 nan 0.000 0.537 96 E N 3.771 123.813 120.200 -0.263 0.000 2.390 96 E HA 0.442 4.791 4.350 -0.001 0.000 0.280 96 E C -1.479 174.624 176.600 -0.828 0.000 0.992 96 E CA -0.977 55.263 56.400 -0.267 0.000 0.790 96 E CB 2.133 31.767 29.700 -0.110 0.000 1.248 96 E HN 0.464 nan 8.360 nan 0.000 0.447 97 N N 1.244 119.630 118.700 -0.523 0.000 3.229 97 N HA 0.196 4.935 4.740 -0.001 0.000 0.315 97 N C 0.250 175.618 175.510 -0.237 0.000 1.520 97 N CA -0.780 52.002 53.050 -0.448 0.000 0.769 97 N CB 1.161 39.457 38.487 -0.318 0.000 1.766 97 N HN 0.486 nan 8.380 nan 0.000 0.618 98 K N -0.362 119.948 120.400 -0.150 0.000 2.113 98 K HA -0.093 4.227 4.320 -0.001 0.000 0.208 98 K C 0.531 177.081 176.600 -0.084 0.000 1.047 98 K CA 2.038 58.261 56.287 -0.106 0.000 0.928 98 K CB -0.580 31.886 32.500 -0.056 0.000 0.716 98 K HN 0.858 nan 8.250 nan 0.000 0.446 102 C N 4.616 124.203 119.300 0.478 0.000 2.551 102 C HA 0.882 5.341 4.460 -0.001 0.000 0.332 102 C C -1.353 173.775 174.990 0.229 0.000 1.139 102 C CA -0.553 58.646 59.018 0.301 0.000 1.328 102 C CB -0.355 27.507 27.740 0.204 0.000 1.903 102 C HN 0.652 nan 8.230 nan 0.000 0.459 103 I N 5.792 126.450 120.570 0.146 0.000 2.498 103 I HA 0.635 4.805 4.170 -0.001 0.000 0.290 103 I C -0.751 175.416 176.117 0.082 0.000 1.032 103 I CA -0.598 60.768 61.300 0.109 0.000 1.073 103 I CB 2.060 40.111 38.000 0.086 0.000 1.251 103 I HN 0.321 nan 8.210 nan 0.000 0.426 104 V N 4.405 124.358 119.914 0.065 0.000 2.577 104 V HA 0.516 4.636 4.120 -0.001 0.000 0.303 104 V C -0.359 175.759 176.094 0.040 0.000 1.042 104 V CA -0.495 61.834 62.300 0.048 0.000 0.872 104 V CB 2.030 33.860 31.823 0.012 0.000 0.998 104 V HN 0.861 nan 8.190 nan 0.000 0.423 105 S N 3.541 119.274 115.700 0.056 0.000 2.542 105 S HA 0.896 5.366 4.470 -0.001 0.000 0.293 105 S C -1.053 173.537 174.600 -0.016 0.000 1.089 105 S CA -0.822 57.361 58.200 -0.027 0.000 0.961 105 S CB 2.170 65.362 63.200 -0.013 0.000 1.062 105 S HN 0.434 nan 8.310 nan 0.000 0.483 106 V N 2.710 122.528 119.914 -0.160 0.000 2.525 106 V HA 0.534 4.653 4.120 -0.001 0.000 0.299 106 V C -1.529 174.504 176.094 -0.102 0.000 1.034 106 V CA -0.556 61.767 62.300 0.039 0.000 0.863 106 V CB 1.074 32.998 31.823 0.169 0.000 0.999 106 V HN 0.902 nan 8.190 nan 0.000 0.423 107 F N 2.390 122.502 119.950 0.270 0.000 2.444 107 F HA 0.756 5.282 4.527 -0.001 0.000 0.342 107 F C 0.794 176.736 175.800 0.237 0.000 1.121 107 F CA -0.594 57.529 58.000 0.206 0.000 0.997 107 F CB 2.155 41.261 39.000 0.176 0.000 1.130 107 F HN 0.540 nan 8.300 nan 0.000 0.454 108 G N 4.103 112.977 108.800 0.124 0.000 2.502 108 G HA2 0.658 4.618 3.960 -0.001 0.000 0.311 108 G HA3 0.658 4.618 3.960 -0.001 0.000 0.311 108 G C -1.617 173.320 174.900 0.062 0.000 1.270 108 G CA -0.498 44.663 45.100 0.102 0.000 0.948 108 G HN 0.399 nan 8.290 nan 0.000 0.487 109 L N 2.208 123.457 121.223 0.043 0.000 2.333 109 L HA 0.644 4.984 4.340 -0.001 0.000 0.280 109 L C 0.817 177.462 176.870 -0.376 0.000 1.004 109 L CA -0.687 54.106 54.840 -0.078 0.000 0.820 109 L CB 1.766 43.839 42.059 0.024 0.000 1.247 109 L HN 0.663 nan 8.230 nan 0.000 0.416 110 A N 3.112 125.466 122.820 -0.778 0.000 2.531 110 A HA 0.443 4.762 4.320 -0.001 0.000 0.236 110 A C 0.523 177.801 177.584 -0.510 0.000 1.062 110 A CA -0.198 51.149 52.037 -1.150 0.000 0.760 110 A CB 0.055 18.474 19.000 -0.968 0.000 0.995 110 A HN 0.488 nan 8.150 nan 0.000 0.501 111 V N 0.000 119.675 119.914 -0.398 0.000 2.409 111 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 111 V CA 0.000 62.181 62.300 -0.197 0.000 1.235 111 V CB 0.000 31.751 31.823 -0.120 0.000 1.184 111 V HN 0.000 nan 8.190 nan 0.000 0.556