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 1w4v_1_F DATA FIRST_RESID 0 DATA SEQUENCE STTFNIQDGP DFQDRVVNSE TPVVVDFHAQ WCGPCKILGP RLEKMVAKQH DATA SEQUENCE GKVVMAKVDI DDHTDLAIEY EVSAVPTVLA MKNGDVVDKF VGIKDEDQLE DATA SEQUENCE AFLKKLIG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.680 174.600 0.133 0.000 1.055 0 S CA 0.000 58.248 58.200 0.080 0.000 1.107 0 S CB 0.000 63.226 63.200 0.043 0.000 0.593 1 T N 0.200 114.820 114.554 0.111 0.000 3.081 1 T HA 0.336 4.686 4.350 -0.001 0.000 0.250 1 T C 0.509 175.261 174.700 0.088 0.000 1.100 1 T CA 0.851 63.020 62.100 0.115 0.000 1.038 1 T CB 0.420 69.330 68.868 0.071 0.000 0.962 1 T HN 0.426 nan 8.240 nan 0.000 0.516 2 T N 1.636 116.241 114.554 0.085 0.000 2.881 2 T HA 0.645 4.995 4.350 -0.001 0.000 0.290 2 T C -1.582 173.147 174.700 0.048 0.000 1.000 2 T CA -1.015 61.051 62.100 -0.057 0.000 0.978 2 T CB 0.659 69.479 68.868 -0.080 0.000 0.997 2 T HN 0.329 nan 8.240 nan 0.000 0.443 3 F N 1.718 121.646 119.950 -0.036 0.000 2.643 3 F HA 0.639 5.166 4.527 -0.001 0.000 0.314 3 F C -0.451 175.328 175.800 -0.035 0.000 1.096 3 F CA -1.440 56.541 58.000 -0.032 0.000 0.953 3 F CB 1.012 39.995 39.000 -0.030 0.000 1.345 3 F HN 0.272 nan 8.300 nan 0.000 0.468 4 N N 2.210 120.998 118.700 0.148 0.000 2.419 4 N HA 0.303 5.043 4.740 -0.001 0.000 0.264 4 N C -0.674 174.930 175.510 0.157 0.000 1.031 4 N CA -0.336 52.768 53.050 0.090 0.000 0.951 4 N CB 1.693 40.231 38.487 0.085 0.000 1.101 4 N HN 0.421 nan 8.380 nan 0.000 0.488 5 I N 2.701 123.309 120.570 0.064 0.000 2.533 5 I HA -0.029 4.140 4.170 -0.001 0.000 0.284 5 I C 1.618 177.759 176.117 0.040 0.000 1.109 5 I CA 0.246 61.570 61.300 0.041 0.000 1.412 5 I CB 0.850 38.799 38.000 -0.086 0.000 1.396 5 I HN 0.370 nan 8.210 nan 0.000 0.543 6 Q N 3.984 123.867 119.800 0.138 0.000 2.297 6 Q HA 0.052 4.391 4.340 -0.001 0.000 0.203 6 Q C -0.101 176.091 176.000 0.320 0.000 0.931 6 Q CA 0.737 56.664 55.803 0.206 0.000 0.885 6 Q CB 0.568 29.383 28.738 0.129 0.000 0.991 6 Q HN 0.892 nan 8.270 nan 0.000 0.498 7 D N -3.341 117.239 120.400 0.300 0.000 2.879 7 D HA 0.166 4.806 4.640 -0.001 0.000 0.346 7 D C 0.838 177.276 176.300 0.231 0.000 1.390 7 D CA -0.026 54.145 54.000 0.284 0.000 0.838 7 D CB -0.377 40.514 40.800 0.152 0.000 1.416 7 D HN -0.094 nan 8.370 nan 0.000 0.493 8 G N -0.550 108.360 108.800 0.183 0.000 2.453 8 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.215 8 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.215 8 G C -0.924 174.091 174.900 0.191 0.000 1.201 8 G CA 1.182 46.386 45.100 0.174 0.000 0.784 8 G HN 0.468 nan 8.290 nan 0.000 0.545 9 P HA -0.059 nan 4.420 nan 0.000 0.218 9 P C 1.151 178.513 177.300 0.102 0.000 1.148 9 P CA 1.485 64.648 63.100 0.105 0.000 0.822 9 P CB 0.082 31.824 31.700 0.071 0.000 0.784 10 D N -1.791 118.679 120.400 0.118 0.000 2.123 10 D HA -0.149 4.491 4.640 -0.001 0.000 0.200 10 D C 1.639 178.011 176.300 0.120 0.000 0.976 10 D CA 0.763 54.817 54.000 0.089 0.000 0.831 10 D CB -0.722 40.138 40.800 0.100 0.000 0.974 10 D HN 0.014 nan 8.370 nan 0.000 0.469 11 F N 0.785 120.759 119.950 0.039 0.000 2.134 11 F HA -0.161 4.366 4.527 -0.001 0.000 0.299 11 F C 2.323 178.158 175.800 0.059 0.000 1.097 11 F CA 1.450 59.477 58.000 0.044 0.000 1.264 11 F CB -0.270 38.754 39.000 0.041 0.000 1.001 11 F HN -0.062 nan 8.300 nan 0.000 0.479 12 Q N 0.709 120.614 119.800 0.176 0.000 2.050 12 Q HA -0.225 4.115 4.340 -0.001 0.000 0.202 12 Q C 1.823 177.805 176.000 -0.030 0.000 0.980 12 Q CA 2.325 58.176 55.803 0.081 0.000 0.840 12 Q CB -0.666 28.143 28.738 0.118 0.000 0.898 12 Q HN 0.525 nan 8.270 nan 0.000 0.424 13 D N -0.730 119.658 120.400 -0.021 0.000 2.075 13 D HA -0.095 4.544 4.640 -0.001 0.000 0.196 13 D C 1.410 177.649 176.300 -0.102 0.000 0.985 13 D CA 1.293 55.262 54.000 -0.053 0.000 0.834 13 D CB 0.021 40.794 40.800 -0.045 0.000 0.987 13 D HN 0.189 nan 8.370 nan 0.000 0.452 14 R N -0.938 119.488 120.500 -0.123 0.000 2.310 14 R HA 0.175 4.514 4.340 -0.001 0.000 0.202 14 R C 1.327 177.582 176.300 -0.074 0.000 0.933 14 R CA 0.049 56.060 56.100 -0.148 0.000 1.054 14 R CB 0.679 30.809 30.300 -0.283 0.000 0.985 14 R HN 0.149 nan 8.270 nan 0.000 0.489 15 V N -1.751 118.011 119.914 -0.253 0.000 3.001 15 V HA -0.027 4.092 4.120 -0.001 0.000 0.228 15 V C 1.841 177.732 176.094 -0.337 0.000 1.204 15 V CA 0.363 62.430 62.300 -0.389 0.000 1.247 15 V CB -0.025 31.265 31.823 -0.889 0.000 1.093 15 V HN -0.093 nan 8.190 nan 0.000 0.504 16 V N 1.458 121.128 119.914 -0.406 0.000 2.332 16 V HA -0.217 3.902 4.120 -0.001 0.000 0.248 16 V C 1.884 177.932 176.094 -0.077 0.000 1.055 16 V CA 2.306 64.513 62.300 -0.154 0.000 1.038 16 V CB -0.758 31.042 31.823 -0.038 0.000 0.651 16 V HN 0.553 nan 8.190 nan 0.000 0.450 17 N N -0.369 118.282 118.700 -0.082 0.000 2.336 17 N HA 0.063 4.802 4.740 -0.001 0.000 0.189 17 N C 0.789 176.269 175.510 -0.051 0.000 1.113 17 N CA 0.217 53.237 53.050 -0.050 0.000 0.858 17 N CB 0.100 38.563 38.487 -0.040 0.000 0.970 17 N HN 0.360 nan 8.380 nan 0.000 0.471 18 S N 0.714 116.376 115.700 -0.062 0.000 2.546 18 S HA -0.010 4.459 4.470 -0.001 0.000 0.290 18 S C 1.102 175.686 174.600 -0.027 0.000 1.290 18 S CA 0.015 58.190 58.200 -0.041 0.000 1.069 18 S CB 0.581 63.764 63.200 -0.028 0.000 0.846 18 S HN 0.207 nan 8.310 nan 0.000 0.495 19 E N 2.436 122.624 120.200 -0.020 0.000 2.489 19 E HA 0.022 4.371 4.350 -0.001 0.000 0.193 19 E C 0.385 176.980 176.600 -0.008 0.000 1.057 19 E CA 0.132 56.524 56.400 -0.014 0.000 0.866 19 E CB 0.409 30.101 29.700 -0.013 0.000 0.916 19 E HN 0.536 nan 8.360 nan 0.000 0.500 20 T N 1.445 115.997 114.554 -0.004 0.000 2.895 20 T HA 0.315 4.665 4.350 -0.001 0.000 0.283 20 T C -2.663 172.037 174.700 -0.001 0.000 1.014 20 T CA -2.713 59.388 62.100 0.002 0.000 1.037 20 T CB 1.323 70.199 68.868 0.014 0.000 1.006 20 T HN -0.242 nan 8.240 nan 0.000 0.468 21 P HA 0.237 nan 4.420 nan 0.000 0.268 21 P C -1.286 176.010 177.300 -0.007 0.000 1.208 21 P CA -0.255 62.837 63.100 -0.015 0.000 0.777 21 P CB 0.470 32.154 31.700 -0.027 0.000 0.875 22 V N 2.113 122.018 119.914 -0.015 0.000 2.760 22 V HA 0.380 4.500 4.120 -0.001 0.000 0.309 22 V C -0.119 175.968 176.094 -0.012 0.000 1.077 22 V CA -0.842 61.446 62.300 -0.020 0.000 0.910 22 V CB 2.225 34.022 31.823 -0.044 0.000 1.008 22 V HN 0.375 nan 8.190 nan 0.000 0.424 23 V N 2.297 122.206 119.914 -0.009 0.000 2.398 23 V HA 0.758 4.877 4.120 -0.001 0.000 0.286 23 V C -0.384 175.670 176.094 -0.067 0.000 1.026 23 V CA -0.653 61.665 62.300 0.030 0.000 0.868 23 V CB 1.414 33.314 31.823 0.128 0.000 0.982 23 V HN 0.517 nan 8.190 nan 0.000 0.443 24 V N 4.158 124.036 119.914 -0.060 0.000 2.347 24 V HA 0.389 4.509 4.120 -0.001 0.000 0.280 24 V C -0.291 175.728 176.094 -0.125 0.000 1.021 24 V CA -0.064 62.157 62.300 -0.132 0.000 0.847 24 V CB 1.322 33.096 31.823 -0.081 0.000 0.990 24 V HN 1.061 nan 8.190 nan 0.000 0.444 25 D N 4.614 124.897 120.400 -0.195 0.000 2.396 25 D HA 0.326 4.965 4.640 -0.001 0.000 0.225 25 D C -0.701 175.522 176.300 -0.129 0.000 1.121 25 D CA -0.305 53.629 54.000 -0.110 0.000 0.853 25 D CB 0.468 41.211 40.800 -0.096 0.000 1.043 25 D HN 0.248 nan 8.370 nan 0.000 0.500 26 F N 3.966 123.863 119.950 -0.089 0.000 2.421 26 F HA 0.296 4.822 4.527 -0.001 0.000 0.358 26 F C 0.768 176.507 175.800 -0.101 0.000 1.115 26 F CA -0.392 57.540 58.000 -0.113 0.000 1.160 26 F CB 0.403 39.337 39.000 -0.111 0.000 1.123 26 F HN 0.431 nan 8.300 nan 0.000 0.508 27 H N 1.121 120.164 119.070 -0.044 0.000 2.907 27 H HA 0.956 5.512 4.556 -0.001 0.000 0.361 27 H C -1.496 173.684 175.328 -0.247 0.000 1.194 27 H CA -1.405 54.554 56.048 -0.147 0.000 1.152 27 H CB 1.645 31.319 29.762 -0.147 0.000 1.867 27 H HN 0.630 nan 8.280 nan 0.000 0.561 28 A N 0.684 123.249 122.820 -0.424 0.000 2.587 28 A HA 0.264 4.584 4.320 -0.001 0.000 0.293 28 A C 0.204 177.466 177.584 -0.537 0.000 1.087 28 A CA -0.841 50.777 52.037 -0.698 0.000 0.692 28 A CB 1.660 19.712 19.000 -1.580 0.000 1.291 28 A HN 0.874 nan 8.150 nan 0.000 0.407 29 Q N 0.652 120.220 119.800 -0.387 0.000 2.170 29 Q HA -0.140 4.199 4.340 -0.001 0.000 0.203 29 Q C 1.123 177.055 176.000 -0.114 0.000 0.976 29 Q CA 2.275 57.988 55.803 -0.150 0.000 0.858 29 Q CB -0.101 28.633 28.738 -0.007 0.000 0.907 29 Q HN 0.913 nan 8.270 nan 0.000 0.433 30 W N -1.005 120.321 121.300 0.044 0.000 3.256 30 W HA 0.304 4.964 4.660 -0.000 0.000 0.269 30 W C 0.052 176.592 176.519 0.035 0.000 1.310 30 W CA -0.775 56.590 57.345 0.033 0.000 1.673 30 W CB -0.579 28.895 29.460 0.023 0.000 1.115 30 W HN 0.004 nan 8.180 nan 0.000 0.686 31 C N 3.539 122.719 119.300 -0.200 0.000 2.225 31 C HA 0.599 5.058 4.460 -0.001 0.000 0.328 31 C C 2.047 177.030 174.990 -0.012 0.000 1.187 31 C CA 0.447 59.401 59.018 -0.107 0.000 1.665 31 C CB -0.066 27.466 27.740 -0.346 0.000 2.253 31 C HN 0.469 nan 8.230 nan 0.000 0.497 32 G N 6.291 115.129 108.800 0.063 0.000 2.414 32 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.215 32 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.215 32 G C -0.587 174.326 174.900 0.021 0.000 1.188 32 G CA 0.883 46.008 45.100 0.042 0.000 0.783 32 G HN 0.634 nan 8.290 nan 0.000 0.537 33 P HA -0.030 nan 4.420 nan 0.000 0.219 33 P C 1.756 179.059 177.300 0.006 0.000 1.146 33 P CA 0.743 63.855 63.100 0.021 0.000 0.808 33 P CB -0.165 31.556 31.700 0.036 0.000 0.779 34 C N -0.220 119.074 119.300 -0.010 0.000 2.413 34 C HA -0.125 4.335 4.460 -0.001 0.000 0.277 34 C C 2.415 177.380 174.990 -0.041 0.000 1.265 34 C CA 0.841 59.843 59.018 -0.026 0.000 1.752 34 C CB -1.376 26.338 27.740 -0.043 0.000 1.998 34 C HN 0.323 nan 8.230 nan 0.000 0.489 35 K N 0.422 120.801 120.400 -0.035 0.000 2.147 35 K HA -0.097 4.223 4.320 -0.001 0.000 0.205 35 K C 1.790 178.371 176.600 -0.031 0.000 1.049 35 K CA 1.051 57.316 56.287 -0.037 0.000 0.936 35 K CB -0.112 32.376 32.500 -0.021 0.000 0.722 35 K HN 0.453 nan 8.250 nan 0.000 0.446 36 I N 0.559 121.118 120.570 -0.019 0.000 2.270 36 I HA -0.169 4.001 4.170 -0.001 0.000 0.239 36 I C 2.323 178.429 176.117 -0.018 0.000 1.080 36 I CA 0.804 62.095 61.300 -0.016 0.000 1.383 36 I CB -0.760 37.235 38.000 -0.008 0.000 1.097 36 I HN 0.118 nan 8.210 nan 0.000 0.420 37 L N 1.434 122.652 121.223 -0.008 0.000 2.056 37 L HA 0.016 4.355 4.340 -0.001 0.000 0.207 37 L C 2.386 179.248 176.870 -0.014 0.000 1.078 37 L CA 2.112 56.955 54.840 0.006 0.000 0.749 37 L CB -1.237 40.849 42.059 0.044 0.000 0.901 37 L HN 0.206 nan 8.230 nan 0.000 0.433 38 G N -0.082 108.690 108.800 -0.047 0.000 2.514 38 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.217 38 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.217 38 G C -0.615 174.240 174.900 -0.076 0.000 1.198 38 G CA 1.086 46.133 45.100 -0.089 0.000 0.780 38 G HN 0.392 nan 8.290 nan 0.000 0.565 39 P HA -0.007 nan 4.420 nan 0.000 0.218 39 P C 1.845 179.125 177.300 -0.033 0.000 1.149 39 P CA 1.007 64.076 63.100 -0.051 0.000 0.817 39 P CB -0.024 31.651 31.700 -0.043 0.000 0.785 40 R N -0.253 120.231 120.500 -0.026 0.000 2.075 40 R HA -0.042 4.297 4.340 -0.001 0.000 0.232 40 R C 2.182 178.476 176.300 -0.011 0.000 1.126 40 R CA 1.028 57.117 56.100 -0.018 0.000 0.963 40 R CB -0.906 29.382 30.300 -0.019 0.000 0.858 40 R HN 0.160 nan 8.270 nan 0.000 0.435 41 L N 0.793 122.013 121.223 -0.005 0.000 2.093 41 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 41 L C 1.840 178.707 176.870 -0.005 0.000 1.085 41 L CA 1.531 56.379 54.840 0.012 0.000 0.755 41 L CB -0.204 41.868 42.059 0.021 0.000 0.904 41 L HN 0.340 nan 8.230 nan 0.000 0.435 42 E N -0.136 120.047 120.200 -0.028 0.000 2.085 42 E HA -0.311 4.038 4.350 -0.001 0.000 0.194 42 E C 2.093 178.686 176.600 -0.012 0.000 0.994 42 E CA 1.490 57.871 56.400 -0.031 0.000 0.801 42 E CB -0.006 29.668 29.700 -0.043 0.000 0.743 42 E HN 0.358 nan 8.360 nan 0.000 0.453 43 K N 0.354 120.748 120.400 -0.010 0.000 2.026 43 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 43 K C 1.992 178.592 176.600 -0.000 0.000 1.048 43 K CA 1.358 57.643 56.287 -0.003 0.000 0.929 43 K CB 0.058 32.554 32.500 -0.006 0.000 0.713 43 K HN 0.047 nan 8.250 nan 0.000 0.439 44 M N 0.733 120.333 119.600 -0.000 0.000 2.296 44 M HA -0.081 4.399 4.480 -0.001 0.000 0.265 44 M C 2.213 178.514 176.300 0.002 0.000 1.064 44 M CA 0.838 56.138 55.300 0.001 0.000 1.109 44 M CB -0.573 32.034 32.600 0.011 0.000 1.396 44 M HN 0.012 nan 8.290 nan 0.000 0.430 45 V N 0.421 120.341 119.914 0.009 0.000 2.488 45 V HA -0.121 3.998 4.120 -0.001 0.000 0.246 45 V C 2.642 178.739 176.094 0.005 0.000 1.046 45 V CA 1.568 63.874 62.300 0.010 0.000 1.053 45 V CB -0.988 30.840 31.823 0.008 0.000 0.679 45 V HN 0.455 nan 8.190 nan 0.000 0.458 46 A N 0.860 123.688 122.820 0.014 0.000 1.969 46 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 46 A C 2.206 179.813 177.584 0.039 0.000 1.169 46 A CA 1.859 53.923 52.037 0.044 0.000 0.635 46 A CB -0.473 18.555 19.000 0.048 0.000 0.810 46 A HN 0.687 nan 8.150 nan 0.000 0.445 47 K N -0.562 119.821 120.400 -0.028 0.000 2.519 47 K HA -0.102 4.218 4.320 -0.001 0.000 0.196 47 K C 0.796 177.160 176.600 -0.392 0.000 1.041 47 K CA 1.162 57.352 56.287 -0.162 0.000 0.954 47 K CB -0.019 32.431 32.500 -0.084 0.000 0.774 47 K HN 0.329 nan 8.250 nan 0.000 0.480 48 Q N 0.823 120.490 119.800 -0.222 0.000 2.322 48 Q HA -0.009 4.330 4.340 -0.001 0.000 0.203 48 Q C -0.567 175.350 176.000 -0.137 0.000 0.923 48 Q CA 0.153 55.830 55.803 -0.211 0.000 0.949 48 Q CB -0.182 28.510 28.738 -0.078 0.000 1.039 48 Q HN 0.446 nan 8.270 nan 0.000 0.496 49 H N -0.152 118.925 119.070 0.012 0.000 2.626 49 H HA -0.188 4.367 4.556 -0.001 0.000 0.317 49 H C 1.070 176.405 175.328 0.012 0.000 1.140 49 H CA 1.155 57.209 56.048 0.010 0.000 1.134 49 H CB -2.117 27.650 29.762 0.007 0.000 1.486 49 H HN 0.541 nan 8.280 nan 0.000 0.417 50 G N -0.318 108.545 108.800 0.105 0.000 2.160 50 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.244 50 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.244 50 G C 1.094 176.022 174.900 0.047 0.000 1.022 50 G CA 0.563 45.705 45.100 0.069 0.000 0.741 50 G HN 0.564 nan 8.290 nan 0.000 0.508 51 K N -1.125 119.295 120.400 0.033 0.000 2.432 51 K HA 0.390 4.709 4.320 -0.001 0.000 0.196 51 K C 0.892 177.499 176.600 0.012 0.000 1.038 51 K CA 1.100 57.398 56.287 0.017 0.000 0.986 51 K CB 0.407 32.908 32.500 0.000 0.000 0.782 51 K HN 0.600 nan 8.250 nan 0.000 0.485 52 V N -0.163 119.762 119.914 0.019 0.000 3.178 52 V HA 0.439 4.558 4.120 -0.001 0.000 0.302 52 V C -1.671 174.444 176.094 0.034 0.000 1.262 52 V CA -0.915 61.396 62.300 0.020 0.000 1.030 52 V CB 2.222 34.053 31.823 0.012 0.000 1.074 52 V HN -0.111 nan 8.190 nan 0.000 0.438 53 V N 3.209 123.145 119.914 0.037 0.000 3.001 53 V HA 0.748 4.867 4.120 -0.001 0.000 0.314 53 V C -0.560 175.495 176.094 -0.064 0.000 1.099 53 V CA -0.815 61.514 62.300 0.049 0.000 0.989 53 V CB 1.959 33.903 31.823 0.202 0.000 1.040 53 V HN 1.144 nan 8.190 nan 0.000 0.434 54 M N 3.425 122.908 119.600 -0.194 0.000 2.227 54 M HA 0.829 5.308 4.480 -0.001 0.000 0.335 54 M C -0.442 175.416 176.300 -0.737 0.000 1.053 54 M CA -0.648 54.465 55.300 -0.311 0.000 0.973 54 M CB 1.517 33.998 32.600 -0.198 0.000 1.623 54 M HN 1.137 nan 8.290 nan 0.000 0.434 55 A N 5.873 128.303 122.820 -0.650 0.000 2.256 55 A HA 0.527 4.847 4.320 -0.001 0.000 0.317 55 A C -0.851 176.477 177.584 -0.426 0.000 1.318 55 A CA -0.744 50.825 52.037 -0.781 0.000 0.894 55 A CB 0.540 19.259 19.000 -0.468 0.000 1.165 55 A HN 0.872 nan 8.150 nan 0.000 0.525 56 K N 1.420 121.610 120.400 -0.349 0.000 2.205 56 K HA 0.507 4.826 4.320 -0.001 0.000 0.279 56 K C -1.021 175.484 176.600 -0.159 0.000 1.027 56 K CA -0.327 55.864 56.287 -0.159 0.000 0.932 56 K CB 1.699 34.138 32.500 -0.102 0.000 1.032 56 K HN 0.374 nan 8.250 nan 0.000 0.466 57 V N 3.094 122.851 119.914 -0.261 0.000 2.380 57 V HA 0.012 4.131 4.120 -0.001 0.000 0.286 57 V C -0.515 175.264 176.094 -0.525 0.000 1.015 57 V CA -0.974 61.040 62.300 -0.477 0.000 0.834 57 V CB 1.394 32.669 31.823 -0.913 0.000 1.009 57 V HN 0.729 nan 8.190 nan 0.000 0.428 58 D N 3.833 123.992 120.400 -0.402 0.000 2.363 58 D HA 0.065 4.704 4.640 -0.001 0.000 0.263 58 D C 1.041 177.276 176.300 -0.109 0.000 1.258 58 D CA 0.253 53.968 54.000 -0.476 0.000 0.907 58 D CB 1.138 41.852 40.800 -0.142 0.000 1.107 58 D HN 0.567 nan 8.370 nan 0.000 0.495 59 I N 3.354 123.840 120.570 -0.141 0.000 2.361 59 I HA -0.233 3.936 4.170 -0.001 0.000 0.251 59 I C 1.102 177.278 176.117 0.098 0.000 1.133 59 I CA 1.005 62.356 61.300 0.084 0.000 1.413 59 I CB 0.300 38.375 38.000 0.125 0.000 1.073 59 I HN 0.324 nan 8.210 nan 0.000 0.424 60 D N 0.221 120.660 120.400 0.065 0.000 2.348 60 D HA -0.149 4.491 4.640 -0.001 0.000 0.216 60 D C 1.057 177.360 176.300 0.005 0.000 0.970 60 D CA 0.879 54.931 54.000 0.086 0.000 0.889 60 D CB -0.068 40.820 40.800 0.146 0.000 0.912 60 D HN 0.395 nan 8.370 nan 0.000 0.524 61 D N -0.765 119.602 120.400 -0.055 0.000 2.363 61 D HA -0.029 4.610 4.640 -0.001 0.000 0.214 61 D C -0.065 175.866 176.300 -0.615 0.000 1.093 61 D CA 0.219 54.063 54.000 -0.261 0.000 0.837 61 D CB 0.186 40.823 40.800 -0.271 0.000 0.948 61 D HN 0.163 nan 8.370 nan 0.000 0.507 62 H N -0.518 118.555 119.070 0.005 0.000 2.825 62 H HA 0.151 4.707 4.556 -0.001 0.000 0.226 62 H C 0.888 176.241 175.328 0.040 0.000 1.414 62 H CA 0.039 56.092 56.048 0.008 0.000 1.198 62 H CB 0.302 30.049 29.762 -0.024 0.000 2.013 62 H HN -0.062 nan 8.280 nan 0.000 0.530 63 T N 0.696 115.292 114.554 0.070 0.000 2.699 63 T HA -0.216 4.133 4.350 -0.001 0.000 0.268 63 T C 1.876 176.614 174.700 0.063 0.000 1.036 63 T CA 2.093 64.231 62.100 0.065 0.000 1.147 63 T CB 0.007 68.892 68.868 0.028 0.000 0.862 63 T HN 0.597 nan 8.240 nan 0.000 0.446 64 D N 1.701 122.132 120.400 0.052 0.000 2.104 64 D HA -0.120 4.520 4.640 -0.001 0.000 0.194 64 D C 1.947 178.264 176.300 0.028 0.000 0.994 64 D CA 0.928 54.946 54.000 0.030 0.000 0.830 64 D CB -0.791 40.024 40.800 0.024 0.000 0.959 64 D HN 0.228 nan 8.370 nan 0.000 0.452 65 L N 0.765 122.026 121.223 0.064 0.000 2.141 65 L HA 0.092 4.431 4.340 -0.001 0.000 0.209 65 L C 2.676 179.693 176.870 0.245 0.000 1.094 65 L CA 1.261 56.157 54.840 0.093 0.000 0.763 65 L CB -1.445 40.615 42.059 0.001 0.000 0.908 65 L HN 0.195 nan 8.230 nan 0.000 0.437 66 A N -0.697 122.245 122.820 0.203 0.000 1.929 66 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 66 A C 2.332 179.899 177.584 -0.028 0.000 1.176 66 A CA 1.223 53.274 52.037 0.024 0.000 0.628 66 A CB -0.455 18.576 19.000 0.052 0.000 0.816 66 A HN 0.341 nan 8.150 nan 0.000 0.444 67 I N -0.637 119.932 120.570 -0.001 0.000 2.202 67 I HA -0.240 3.930 4.170 -0.001 0.000 0.242 67 I C 2.559 178.637 176.117 -0.066 0.000 1.091 67 I CA 1.730 63.011 61.300 -0.030 0.000 1.368 67 I CB -0.350 37.636 38.000 -0.022 0.000 1.058 67 I HN 0.538 nan 8.210 nan 0.000 0.410 68 E N 0.790 120.937 120.200 -0.089 0.000 2.097 68 E HA -0.260 4.089 4.350 -0.001 0.000 0.196 68 E C 1.499 177.889 176.600 -0.351 0.000 1.000 68 E CA 1.764 58.021 56.400 -0.239 0.000 0.804 68 E CB -0.066 29.435 29.700 -0.332 0.000 0.740 68 E HN 0.542 nan 8.360 nan 0.000 0.454 69 Y N 0.454 120.712 120.300 -0.070 0.000 2.485 69 Y HA 0.216 4.766 4.550 -0.001 0.000 0.260 69 Y C -0.240 175.576 175.900 -0.141 0.000 1.173 69 Y CA 0.309 58.358 58.100 -0.084 0.000 1.252 69 Y CB 0.480 38.895 38.460 -0.074 0.000 1.123 69 Y HN 0.023 nan 8.280 nan 0.000 0.524 70 E N -0.515 119.661 120.200 -0.039 0.000 2.340 70 E HA -0.164 4.186 4.350 -0.001 0.000 0.240 70 E C -0.968 175.566 176.600 -0.110 0.000 1.154 70 E CA 0.112 56.475 56.400 -0.061 0.000 0.717 70 E CB -1.766 27.913 29.700 -0.036 0.000 1.250 70 E HN 0.049 nan 8.360 nan 0.000 0.386 71 V N 1.729 121.522 119.914 -0.202 0.000 2.383 71 V HA 0.227 4.346 4.120 -0.001 0.000 0.275 71 V C 1.134 177.129 176.094 -0.165 0.000 1.036 71 V CA 0.766 62.882 62.300 -0.307 0.000 0.889 71 V CB 1.580 32.967 31.823 -0.727 0.000 0.985 71 V HN 0.449 nan 8.190 nan 0.000 0.459 72 S N 2.812 118.451 115.700 -0.102 0.000 2.733 72 S HA 0.668 5.138 4.470 -0.001 0.000 0.247 72 S C 0.175 174.782 174.600 0.011 0.000 1.043 72 S CA 0.333 58.512 58.200 -0.034 0.000 1.066 72 S CB 0.687 63.871 63.200 -0.027 0.000 1.045 72 S HN 1.147 nan 8.310 nan 0.000 0.586 73 A N 0.812 123.637 122.820 0.008 0.000 2.606 73 A HA 0.786 5.105 4.320 -0.001 0.000 0.293 73 A C -0.906 176.711 177.584 0.054 0.000 1.082 73 A CA -0.424 51.653 52.037 0.067 0.000 0.685 73 A CB 1.343 20.378 19.000 0.058 0.000 1.284 73 A HN 1.136 nan 8.150 nan 0.000 0.408 74 V N -1.493 118.480 119.914 0.098 0.000 2.914 74 V HA 0.895 5.015 4.120 -0.001 0.000 0.314 74 V C -2.858 173.260 176.094 0.041 0.000 1.084 74 V CA -2.293 60.030 62.300 0.037 0.000 0.963 74 V CB 1.560 33.353 31.823 -0.050 0.000 1.025 74 V HN 0.770 nan 8.190 nan 0.000 0.432 75 P HA 0.407 nan 4.420 nan 0.000 0.275 75 P C -0.458 176.837 177.300 -0.009 0.000 1.227 75 P CA 0.225 63.336 63.100 0.018 0.000 0.781 75 P CB 0.980 32.697 31.700 0.028 0.000 0.906 76 T N 1.509 116.047 114.554 -0.026 0.000 2.848 76 T HA 0.385 4.734 4.350 -0.001 0.000 0.285 76 T C -0.538 174.062 174.700 -0.166 0.000 0.995 76 T CA -0.415 61.606 62.100 -0.131 0.000 0.970 76 T CB 1.206 69.989 68.868 -0.142 0.000 0.976 76 T HN 0.069 nan 8.240 nan 0.000 0.441 77 V N 4.938 124.540 119.914 -0.521 0.000 2.409 77 V HA 0.471 4.591 4.120 -0.001 0.000 0.291 77 V C -0.386 175.499 176.094 -0.350 0.000 1.020 77 V CA -0.834 61.143 62.300 -0.538 0.000 0.848 77 V CB 1.313 32.491 31.823 -1.075 0.000 0.990 77 V HN 0.705 nan 8.190 nan 0.000 0.430 78 L N 4.511 125.694 121.223 -0.067 0.000 2.272 78 L HA 0.746 5.086 4.340 -0.001 0.000 0.289 78 L C 0.484 177.405 176.870 0.085 0.000 1.032 78 L CA -0.489 54.369 54.840 0.030 0.000 0.810 78 L CB 1.511 43.580 42.059 0.016 0.000 1.205 78 L HN 0.703 nan 8.230 nan 0.000 0.422 79 A N 6.096 129.013 122.820 0.162 0.000 2.276 79 A HA 0.784 5.104 4.320 -0.001 0.000 0.300 79 A C -0.182 177.419 177.584 0.029 0.000 1.235 79 A CA -0.381 51.715 52.037 0.099 0.000 0.867 79 A CB 0.503 19.500 19.000 -0.004 0.000 1.137 79 A HN 0.771 nan 8.150 nan 0.000 0.527 80 M N 1.998 121.601 119.600 0.005 0.000 2.602 80 M HA 0.471 4.950 4.480 -0.001 0.000 0.312 80 M C -0.606 175.690 176.300 -0.007 0.000 1.181 80 M CA -0.364 54.940 55.300 0.005 0.000 0.910 80 M CB 2.609 35.204 32.600 -0.008 0.000 1.723 80 M HN 0.564 nan 8.290 nan 0.000 0.459 81 K N 1.889 122.293 120.400 0.008 0.000 2.507 81 K HA 0.360 4.679 4.320 -0.001 0.000 0.252 81 K C -0.708 175.902 176.600 0.017 0.000 0.943 81 K CA -0.650 55.638 56.287 0.002 0.000 0.808 81 K CB 1.370 33.869 32.500 -0.002 0.000 1.142 81 K HN 0.739 nan 8.250 nan 0.000 0.426 82 N N 1.739 120.442 118.700 0.005 0.000 2.710 82 N HA -0.245 4.494 4.740 -0.001 0.000 0.249 82 N C 0.609 176.145 175.510 0.044 0.000 1.059 82 N CA 1.364 54.422 53.050 0.014 0.000 0.720 82 N CB -0.848 37.651 38.487 0.019 0.000 0.983 82 N HN 1.168 nan 8.380 nan 0.000 0.544 83 G N -0.976 107.853 108.800 0.049 0.000 2.179 83 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.260 83 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.260 83 G C -0.336 174.719 174.900 0.258 0.000 0.977 83 G CA 0.595 45.786 45.100 0.151 0.000 0.641 83 G HN 0.511 nan 8.290 nan 0.000 0.533 84 D N 0.395 120.894 120.400 0.166 0.000 2.210 84 D HA 0.494 5.133 4.640 -0.001 0.000 0.249 84 D C 0.525 176.909 176.300 0.140 0.000 1.078 84 D CA -0.333 53.769 54.000 0.170 0.000 0.875 84 D CB 2.069 42.931 40.800 0.103 0.000 1.175 84 D HN 0.090 nan 8.370 nan 0.000 0.440 85 V N 2.277 122.292 119.914 0.169 0.000 2.488 85 V HA 0.044 4.163 4.120 -0.001 0.000 0.277 85 V C 1.524 177.665 176.094 0.079 0.000 1.046 85 V CA -0.199 62.173 62.300 0.120 0.000 0.986 85 V CB 1.314 33.227 31.823 0.151 0.000 0.989 85 V HN 0.524 nan 8.190 nan 0.000 0.475 86 V N 0.129 120.071 119.914 0.048 0.000 3.523 86 V HA 0.467 4.587 4.120 -0.001 0.000 0.255 86 V C 0.349 176.455 176.094 0.021 0.000 1.226 86 V CA 0.599 62.912 62.300 0.022 0.000 1.092 86 V CB 0.641 32.460 31.823 -0.008 0.000 0.817 86 V HN 0.770 nan 8.190 nan 0.000 0.458 87 D N -0.040 120.388 120.400 0.046 0.000 2.639 87 D HA 0.574 5.213 4.640 -0.001 0.000 0.271 87 D C -1.402 175.047 176.300 0.247 0.000 1.254 87 D CA -0.216 53.853 54.000 0.116 0.000 0.810 87 D CB 2.698 43.492 40.800 -0.010 0.000 1.351 87 D HN 0.607 nan 8.370 nan 0.000 0.427 88 K N -0.575 120.048 120.400 0.371 0.000 2.660 88 K HA 0.611 4.931 4.320 -0.001 0.000 0.285 88 K C -1.730 175.025 176.600 0.259 0.000 0.997 88 K CA -0.927 55.507 56.287 0.246 0.000 0.861 88 K CB 1.360 33.916 32.500 0.094 0.000 1.469 88 K HN 0.312 nan 8.250 nan 0.000 0.395 89 F N -1.501 118.435 119.950 -0.024 0.000 2.668 89 F HA 0.737 5.263 4.527 -0.001 0.000 0.309 89 F C -1.928 173.825 175.800 -0.078 0.000 1.117 89 F CA -1.109 56.842 58.000 -0.082 0.000 0.951 89 F CB 1.247 40.125 39.000 -0.203 0.000 1.323 89 F HN 0.217 nan 8.300 nan 0.000 0.451 90 V N 1.683 121.726 119.914 0.215 0.000 2.715 90 V HA 0.929 5.048 4.120 -0.001 0.000 0.310 90 V C 0.496 176.721 176.094 0.218 0.000 1.054 90 V CA -0.025 62.347 62.300 0.120 0.000 0.928 90 V CB 0.814 32.669 31.823 0.053 0.000 1.007 90 V HN 1.706 nan 8.190 nan 0.000 0.437 91 G N 3.244 112.138 108.800 0.157 0.000 2.681 91 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.220 91 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.220 91 G C -0.604 174.393 174.900 0.161 0.000 1.353 91 G CA -0.283 44.894 45.100 0.127 0.000 0.872 91 G HN 0.764 nan 8.290 nan 0.000 0.557 92 I N 1.002 121.612 120.570 0.067 0.000 2.581 92 I HA 0.413 4.582 4.170 -0.001 0.000 0.288 92 I C 0.456 176.520 176.117 -0.090 0.000 1.047 92 I CA -0.238 61.074 61.300 0.019 0.000 1.374 92 I CB 1.151 39.151 38.000 0.001 0.000 1.423 92 I HN 0.270 nan 8.210 nan 0.000 0.549 93 K N 3.629 123.916 120.400 -0.188 0.000 2.375 93 K HA 0.346 4.666 4.320 -0.001 0.000 0.249 93 K C -1.180 175.311 176.600 -0.180 0.000 0.942 93 K CA -0.847 55.259 56.287 -0.301 0.000 0.806 93 K CB 1.897 34.005 32.500 -0.653 0.000 1.227 93 K HN 0.601 nan 8.250 nan 0.000 0.430 94 D N -0.201 120.113 120.400 -0.144 0.000 2.377 94 D HA 0.050 4.690 4.640 -0.001 0.000 0.245 94 D C 0.750 176.996 176.300 -0.089 0.000 1.196 94 D CA -0.172 53.773 54.000 -0.093 0.000 0.962 94 D CB 0.785 41.545 40.800 -0.067 0.000 1.127 94 D HN 0.439 nan 8.370 nan 0.000 0.471 95 E N -0.497 119.669 120.200 -0.057 0.000 2.085 95 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 95 E C 1.163 177.739 176.600 -0.040 0.000 0.994 95 E CA 1.326 57.701 56.400 -0.043 0.000 0.801 95 E CB -0.021 29.662 29.700 -0.028 0.000 0.743 95 E HN 0.479 nan 8.360 nan 0.000 0.453 96 D N 0.683 121.059 120.400 -0.040 0.000 2.104 96 D HA -0.167 4.473 4.640 -0.001 0.000 0.194 96 D C 1.997 178.275 176.300 -0.035 0.000 0.994 96 D CA 1.093 55.074 54.000 -0.031 0.000 0.830 96 D CB -0.242 40.540 40.800 -0.029 0.000 0.959 96 D HN 0.236 nan 8.370 nan 0.000 0.452 97 Q N -0.100 119.659 119.800 -0.067 0.000 2.124 97 Q HA -0.081 4.259 4.340 -0.001 0.000 0.202 97 Q C 2.501 178.459 176.000 -0.069 0.000 0.977 97 Q CA 0.749 56.497 55.803 -0.091 0.000 0.850 97 Q CB -0.048 28.584 28.738 -0.177 0.000 0.901 97 Q HN 0.322 nan 8.270 nan 0.000 0.429 98 L N 0.216 121.386 121.223 -0.088 0.000 2.072 98 L HA -0.158 4.181 4.340 -0.001 0.000 0.205 98 L C 2.468 179.388 176.870 0.084 0.000 1.079 98 L CA 1.075 55.904 54.840 -0.019 0.000 0.752 98 L CB -0.388 41.648 42.059 -0.038 0.000 0.906 98 L HN 0.282 nan 8.230 nan 0.000 0.436 99 E N 0.592 120.812 120.200 0.034 0.000 2.118 99 E HA -0.265 4.084 4.350 -0.001 0.000 0.195 99 E C 2.188 178.817 176.600 0.048 0.000 0.992 99 E CA 1.299 57.719 56.400 0.034 0.000 0.804 99 E CB 0.024 29.726 29.700 0.003 0.000 0.741 99 E HN 0.460 nan 8.360 nan 0.000 0.458 100 A N 0.438 123.288 122.820 0.051 0.000 1.898 100 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 100 A C 1.983 179.620 177.584 0.089 0.000 1.181 100 A CA 1.207 53.276 52.037 0.052 0.000 0.620 100 A CB -0.841 18.182 19.000 0.037 0.000 0.819 100 A HN 0.520 nan 8.150 nan 0.000 0.442 101 F N 0.607 120.551 119.950 -0.010 0.000 2.134 101 F HA -0.129 4.398 4.527 -0.001 0.000 0.299 101 F C 1.868 177.692 175.800 0.040 0.000 1.097 101 F CA 1.752 59.770 58.000 0.030 0.000 1.264 101 F CB -0.184 38.852 39.000 0.059 0.000 1.001 101 F HN 0.138 nan 8.300 nan 0.000 0.479 102 L N -0.061 121.262 121.223 0.167 0.000 2.093 102 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 102 L C 2.461 179.311 176.870 -0.033 0.000 1.085 102 L CA 1.431 56.305 54.840 0.057 0.000 0.755 102 L CB -0.653 41.462 42.059 0.095 0.000 0.904 102 L HN 0.057 nan 8.230 nan 0.000 0.435 103 K N 0.023 120.411 120.400 -0.021 0.000 2.103 103 K HA -0.163 4.156 4.320 -0.001 0.000 0.204 103 K C 2.215 178.780 176.600 -0.059 0.000 1.052 103 K CA 0.867 57.134 56.287 -0.034 0.000 0.945 103 K CB 0.068 32.557 32.500 -0.018 0.000 0.722 103 K HN 0.099 nan 8.250 nan 0.000 0.443 104 K N 0.921 121.272 120.400 -0.082 0.000 2.032 104 K HA -0.195 4.125 4.320 -0.001 0.000 0.209 104 K C 2.128 178.643 176.600 -0.142 0.000 1.048 104 K CA 1.261 57.482 56.287 -0.109 0.000 0.927 104 K CB -0.145 32.283 32.500 -0.119 0.000 0.712 104 K HN 0.029 nan 8.250 nan 0.000 0.441 105 L N 1.630 122.724 121.223 -0.215 0.000 2.017 105 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 105 L C 2.049 178.853 176.870 -0.109 0.000 1.073 105 L CA 1.590 56.307 54.840 -0.205 0.000 0.745 105 L CB -0.352 41.547 42.059 -0.266 0.000 0.894 105 L HN 0.225 nan 8.230 nan 0.000 0.432 106 I N -0.445 120.075 120.570 -0.083 0.000 2.315 106 I HA -0.007 4.163 4.170 -0.001 0.000 0.248 106 I C 1.439 177.531 176.117 -0.041 0.000 1.117 106 I CA 0.677 61.947 61.300 -0.050 0.000 1.404 106 I CB -0.922 37.054 38.000 -0.039 0.000 1.071 106 I HN 0.536 nan 8.210 nan 0.000 0.419 107 G N 0.000 108.773 108.800 -0.045 0.000 5.446 107 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 107 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 107 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 107 G HN 0.000 nan 8.290 nan 0.000 0.925