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 2wiu_1_D DATA FIRST_RESID 5 DATA SEQUENCE QKIYSPTQLA NAMKLVRQQN GWTQSELAKK IGIKQATISN FENNPDNTTL DATA SEQUENCE TTFFKILQSL ELSMTLCDXX XXXXXXXXXL EW 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.978 176.000 -0.037 0.000 1.003 5 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 5 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 6 K N 1.429 121.802 120.400 -0.044 0.000 2.205 6 K HA 0.526 4.846 4.320 0.001 0.000 0.279 6 K C -0.577 175.874 176.600 -0.248 0.000 1.027 6 K CA 0.143 56.334 56.287 -0.160 0.000 0.932 6 K CB 1.167 33.586 32.500 -0.136 0.000 1.032 6 K HN 0.083 nan 8.250 nan 0.000 0.466 7 I N 2.585 122.895 120.570 -0.433 0.000 2.608 7 I HA 0.213 4.383 4.170 0.001 0.000 0.295 7 I C -0.667 175.170 176.117 -0.467 0.000 1.049 7 I CA -0.616 60.506 61.300 -0.297 0.000 1.063 7 I CB 1.590 39.505 38.000 -0.141 0.000 1.248 7 I HN 0.721 nan 8.210 nan 0.000 0.424 8 Y N 2.147 122.434 120.300 -0.022 0.000 2.666 8 Y HA 0.183 4.733 4.550 0.000 0.000 0.260 8 Y C 0.575 176.455 175.900 -0.034 0.000 1.089 8 Y CA -0.334 57.752 58.100 -0.024 0.000 1.246 8 Y CB 0.859 39.309 38.460 -0.015 0.000 1.353 8 Y HN 0.557 nan 8.280 nan 0.000 0.558 9 S N -2.182 113.563 115.700 0.075 0.000 2.638 9 S HA 0.460 4.930 4.470 0.001 0.000 0.274 9 S C -2.606 171.970 174.600 -0.039 0.000 1.157 9 S CA -1.383 56.828 58.200 0.018 0.000 0.826 9 S CB 2.222 65.438 63.200 0.025 0.000 1.139 9 S HN -0.301 nan 8.310 nan 0.000 0.474 10 P HA 0.011 nan 4.420 nan 0.000 0.217 10 P C 1.289 178.528 177.300 -0.101 0.000 1.150 10 P CA 1.362 64.410 63.100 -0.087 0.000 0.832 10 P CB -0.190 31.468 31.700 -0.070 0.000 0.787 11 T N -0.936 113.571 114.554 -0.079 0.000 2.812 11 T HA -0.158 4.192 4.350 0.001 0.000 0.264 11 T C 1.883 176.542 174.700 -0.069 0.000 1.042 11 T CA 1.058 63.105 62.100 -0.089 0.000 1.140 11 T CB -0.560 68.272 68.868 -0.059 0.000 0.870 11 T HN 0.222 nan 8.240 nan 0.000 0.445 12 Q N 0.006 119.787 119.800 -0.033 0.000 2.170 12 Q HA -0.107 4.233 4.340 0.001 0.000 0.203 12 Q C 2.184 178.176 176.000 -0.013 0.000 0.976 12 Q CA 1.039 56.836 55.803 -0.009 0.000 0.858 12 Q CB -0.126 28.626 28.738 0.024 0.000 0.907 12 Q HN 0.384 nan 8.270 nan 0.000 0.433 13 L N 0.116 121.322 121.223 -0.028 0.000 2.034 13 L HA 0.059 4.400 4.340 0.001 0.000 0.203 13 L C 2.228 179.127 176.870 0.048 0.000 1.074 13 L CA 2.018 56.862 54.840 0.007 0.000 0.748 13 L CB -1.044 40.990 42.059 -0.041 0.000 0.905 13 L HN 0.158 nan 8.230 nan 0.000 0.439 14 A N 0.321 123.095 122.820 -0.078 0.000 1.909 14 A HA -0.356 3.964 4.320 0.001 0.000 0.221 14 A C 2.095 179.609 177.584 -0.116 0.000 1.223 14 A CA 2.512 54.374 52.037 -0.292 0.000 0.658 14 A CB -1.246 17.360 19.000 -0.657 0.000 0.831 14 A HN 0.682 nan 8.150 nan 0.000 0.462 15 N N 0.123 118.776 118.700 -0.079 0.000 2.104 15 N HA -0.110 4.630 4.740 0.001 0.000 0.190 15 N C 1.817 177.335 175.510 0.014 0.000 1.024 15 N CA 1.771 54.803 53.050 -0.030 0.000 0.853 15 N CB -0.693 37.781 38.487 -0.021 0.000 1.008 15 N HN 0.546 nan 8.380 nan 0.000 0.424 16 A N 0.583 123.422 122.820 0.031 0.000 1.969 16 A HA 0.003 4.323 4.320 0.001 0.000 0.218 16 A C 2.275 179.905 177.584 0.076 0.000 1.169 16 A CA 0.986 53.051 52.037 0.047 0.000 0.635 16 A CB -0.340 18.687 19.000 0.044 0.000 0.810 16 A HN 0.177 nan 8.150 nan 0.000 0.445 17 M N -1.056 118.619 119.600 0.125 0.000 2.193 17 M HA -0.074 4.406 4.480 0.001 0.000 0.265 17 M C 2.280 178.683 176.300 0.172 0.000 1.071 17 M CA 1.306 56.715 55.300 0.181 0.000 1.140 17 M CB -0.183 32.609 32.600 0.320 0.000 1.369 17 M HN 0.336 nan 8.290 nan 0.000 0.423 18 K N 0.856 121.342 120.400 0.143 0.000 2.020 18 K HA -0.232 4.089 4.320 0.001 0.000 0.212 18 K C 1.934 178.577 176.600 0.071 0.000 1.050 18 K CA 1.636 57.985 56.287 0.103 0.000 0.929 18 K CB -0.534 31.995 32.500 0.049 0.000 0.714 18 K HN 0.196 nan 8.250 nan 0.000 0.443 19 L N 1.106 122.358 121.223 0.047 0.000 2.127 19 L HA -0.149 4.191 4.340 0.001 0.000 0.211 19 L C 2.111 178.989 176.870 0.014 0.000 1.089 19 L CA 1.290 56.144 54.840 0.023 0.000 0.757 19 L CB -0.276 41.792 42.059 0.015 0.000 0.899 19 L HN -0.028 nan 8.230 nan 0.000 0.434 20 V N -0.555 119.384 119.914 0.041 0.000 2.346 20 V HA -0.220 3.900 4.120 0.001 0.000 0.244 20 V C 2.671 178.766 176.094 0.002 0.000 1.037 20 V CA 1.703 64.014 62.300 0.019 0.000 1.029 20 V CB -0.572 31.290 31.823 0.066 0.000 0.663 20 V HN 0.513 nan 8.190 nan 0.000 0.454 21 R N 0.078 120.645 120.500 0.113 0.000 2.162 21 R HA -0.316 4.024 4.340 0.001 0.000 0.245 21 R C 2.383 178.685 176.300 0.003 0.000 1.129 21 R CA 2.718 58.921 56.100 0.171 0.000 0.940 21 R CB -0.371 30.058 30.300 0.214 0.000 0.875 21 R HN 0.607 nan 8.270 nan 0.000 0.437 22 Q N -0.637 119.159 119.800 -0.006 0.000 2.050 22 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 22 Q C 2.175 178.100 176.000 -0.124 0.000 0.980 22 Q CA 1.365 57.141 55.803 -0.045 0.000 0.840 22 Q CB -0.062 28.667 28.738 -0.015 0.000 0.898 22 Q HN 0.489 nan 8.270 nan 0.000 0.424 23 Q N 0.486 120.204 119.800 -0.138 0.000 2.364 23 Q HA -0.065 4.275 4.340 0.001 0.000 0.209 23 Q C 0.205 176.030 176.000 -0.292 0.000 0.977 23 Q CA 0.696 56.398 55.803 -0.169 0.000 0.885 23 Q CB -0.054 28.607 28.738 -0.129 0.000 0.941 23 Q HN 0.324 nan 8.270 nan 0.000 0.464 24 N N 0.530 118.925 118.700 -0.509 0.000 2.839 24 N HA 0.124 4.864 4.740 0.001 0.000 0.314 24 N C -0.123 174.893 175.510 -0.823 0.000 1.449 24 N CA -0.000 52.515 53.050 -0.891 0.000 1.050 24 N CB 0.422 37.675 38.487 -2.057 0.000 1.364 24 N HN 0.094 nan 8.380 nan 0.000 0.512 25 G N 0.803 109.372 108.800 -0.384 0.000 2.415 25 G HA2 -0.188 3.772 3.960 0.001 0.000 0.295 25 G HA3 -0.188 3.772 3.960 0.001 0.000 0.295 25 G C 0.071 174.892 174.900 -0.131 0.000 0.616 25 G CA -0.060 44.920 45.100 -0.199 0.000 1.931 25 G HN 0.306 nan 8.290 nan 0.000 0.448 26 W N 0.290 121.596 121.300 0.010 0.000 2.213 26 W HA 0.563 5.223 4.660 0.001 0.000 0.356 26 W C 0.952 177.479 176.519 0.013 0.000 1.273 26 W CA -0.518 56.833 57.345 0.010 0.000 1.391 26 W CB 0.462 29.927 29.460 0.009 0.000 1.187 26 W HN 0.452 nan 8.180 nan 0.000 0.649 27 T N -2.458 112.262 114.554 0.278 0.000 2.930 27 T HA 0.265 4.616 4.350 0.001 0.000 0.290 27 T C 0.618 175.396 174.700 0.129 0.000 1.052 27 T CA -0.669 61.524 62.100 0.154 0.000 1.017 27 T CB 2.115 71.047 68.868 0.105 0.000 1.137 27 T HN 0.405 nan 8.240 nan 0.000 0.511 28 Q N 0.424 120.281 119.800 0.095 0.000 2.135 28 Q HA -0.120 4.220 4.340 0.001 0.000 0.204 28 Q C 2.457 178.484 176.000 0.046 0.000 0.981 28 Q CA 1.992 57.841 55.803 0.077 0.000 0.856 28 Q CB -0.240 28.540 28.738 0.071 0.000 0.902 28 Q HN 0.898 nan 8.270 nan 0.000 0.425 29 S N 0.209 115.931 115.700 0.037 0.000 2.395 29 S HA -0.087 4.383 4.470 0.001 0.000 0.225 29 S C 1.602 176.196 174.600 -0.010 0.000 1.027 29 S CA 0.493 58.700 58.200 0.012 0.000 0.965 29 S CB -0.153 63.056 63.200 0.014 0.000 0.812 29 S HN 0.297 nan 8.310 nan 0.000 0.482 30 E N 1.695 121.896 120.200 0.002 0.000 2.065 30 E HA -0.164 4.187 4.350 0.001 0.000 0.201 30 E C 2.041 178.561 176.600 -0.134 0.000 1.016 30 E CA 1.598 57.969 56.400 -0.049 0.000 0.818 30 E CB -0.486 29.208 29.700 -0.010 0.000 0.749 30 E HN 0.435 nan 8.360 nan 0.000 0.453 31 L N 0.367 121.520 121.223 -0.118 0.000 1.955 31 L HA -0.256 4.084 4.340 0.001 0.000 0.213 31 L C 2.662 179.462 176.870 -0.117 0.000 1.072 31 L CA 1.455 56.203 54.840 -0.154 0.000 0.755 31 L CB -0.728 41.299 42.059 -0.055 0.000 0.888 31 L HN 0.200 nan 8.230 nan 0.000 0.432 32 A N -0.468 122.315 122.820 -0.062 0.000 1.986 32 A HA -0.255 4.065 4.320 0.001 0.000 0.220 32 A C 2.260 179.807 177.584 -0.062 0.000 1.171 32 A CA 1.879 53.886 52.037 -0.051 0.000 0.640 32 A CB -0.409 18.578 19.000 -0.022 0.000 0.811 32 A HN 0.384 nan 8.150 nan 0.000 0.451 33 K N -0.881 119.478 120.400 -0.068 0.000 2.228 33 K HA -0.008 4.312 4.320 0.001 0.000 0.202 33 K C 1.923 178.471 176.600 -0.087 0.000 1.051 33 K CA 0.982 57.230 56.287 -0.065 0.000 0.960 33 K CB -0.048 32.419 32.500 -0.055 0.000 0.743 33 K HN 0.405 nan 8.250 nan 0.000 0.458 34 K N 0.771 121.096 120.400 -0.125 0.000 2.217 34 K HA -0.069 4.251 4.320 0.001 0.000 0.202 34 K C 1.760 178.287 176.600 -0.122 0.000 1.051 34 K CA 1.053 57.250 56.287 -0.151 0.000 0.952 34 K CB 0.174 32.531 32.500 -0.238 0.000 0.736 34 K HN 0.221 nan 8.250 nan 0.000 0.453 35 I N -6.075 114.432 120.570 -0.106 0.000 4.456 35 I HA 0.381 4.551 4.170 0.001 0.000 0.329 35 I C 0.738 176.816 176.117 -0.065 0.000 1.313 35 I CA -0.011 61.236 61.300 -0.089 0.000 1.205 35 I CB 1.449 39.391 38.000 -0.096 0.000 1.179 35 I HN 0.009 nan 8.210 nan 0.000 0.419 36 G N 2.879 111.644 108.800 -0.059 0.000 2.167 36 G HA2 -0.144 3.816 3.960 0.001 0.000 0.194 36 G HA3 -0.144 3.816 3.960 0.001 0.000 0.194 36 G C -0.150 174.730 174.900 -0.034 0.000 1.027 36 G CA 0.163 45.237 45.100 -0.043 0.000 0.717 36 G HN 0.640 nan 8.290 nan 0.000 0.501 37 I N -3.473 117.077 120.570 -0.034 0.000 3.002 37 I HA 0.803 4.974 4.170 0.001 0.000 0.310 37 I C 0.143 176.250 176.117 -0.016 0.000 1.087 37 I CA -1.764 59.522 61.300 -0.023 0.000 1.017 37 I CB 1.375 39.359 38.000 -0.026 0.000 1.226 37 I HN -0.076 nan 8.210 nan 0.000 0.443 38 K N 1.812 122.209 120.400 -0.006 0.000 2.237 38 K HA 0.106 4.426 4.320 0.001 0.000 0.270 38 K C 0.677 177.282 176.600 0.008 0.000 1.015 38 K CA -0.277 56.011 56.287 0.001 0.000 0.949 38 K CB 1.101 33.605 32.500 0.006 0.000 0.976 38 K HN 0.780 nan 8.250 nan 0.000 0.472 39 Q N 2.381 122.187 119.800 0.011 0.000 2.364 39 Q HA -0.198 4.143 4.340 0.001 0.000 0.209 39 Q C 1.407 177.427 176.000 0.033 0.000 0.977 39 Q CA 1.566 57.381 55.803 0.021 0.000 0.885 39 Q CB 0.005 28.756 28.738 0.021 0.000 0.941 39 Q HN 0.744 nan 8.270 nan 0.000 0.464 40 A N 0.849 123.687 122.820 0.030 0.000 1.858 40 A HA -0.182 4.138 4.320 0.001 0.000 0.216 40 A C 2.272 179.887 177.584 0.052 0.000 1.190 40 A CA 1.916 53.976 52.037 0.037 0.000 0.617 40 A CB -1.192 17.826 19.000 0.030 0.000 0.827 40 A HN 0.543 nan 8.150 nan 0.000 0.443 41 T N 0.821 115.403 114.554 0.047 0.000 2.721 41 T HA -0.167 4.183 4.350 0.001 0.000 0.268 41 T C 1.707 176.464 174.700 0.096 0.000 1.038 41 T CA 1.613 63.749 62.100 0.060 0.000 1.145 41 T CB -0.436 68.452 68.868 0.033 0.000 0.858 41 T HN 0.428 nan 8.240 nan 0.000 0.459 42 I N 0.688 121.309 120.570 0.087 0.000 2.546 42 I HA -0.066 4.104 4.170 0.001 0.000 0.255 42 I C 2.650 178.880 176.117 0.189 0.000 1.163 42 I CA 0.838 62.221 61.300 0.137 0.000 1.457 42 I CB -0.694 37.359 38.000 0.090 0.000 1.092 42 I HN 0.259 nan 8.210 nan 0.000 0.434 43 S N 1.329 117.101 115.700 0.121 0.000 2.362 43 S HA -0.081 4.390 4.470 0.001 0.000 0.221 43 S C 1.665 176.318 174.600 0.088 0.000 1.032 43 S CA 0.991 59.246 58.200 0.093 0.000 0.973 43 S CB -0.145 63.091 63.200 0.061 0.000 0.849 43 S HN 0.375 nan 8.310 nan 0.000 0.465 44 N N 0.721 119.478 118.700 0.094 0.000 2.417 44 N HA -0.073 4.667 4.740 0.001 0.000 0.187 44 N C 1.098 176.681 175.510 0.122 0.000 1.027 44 N CA 0.944 54.046 53.050 0.087 0.000 0.891 44 N CB -0.398 38.141 38.487 0.087 0.000 0.956 44 N HN 0.598 nan 8.380 nan 0.000 0.442 45 F N 1.027 120.994 119.950 0.028 0.000 2.317 45 F HA 0.193 4.720 4.527 0.000 0.000 0.290 45 F C 1.833 177.651 175.800 0.030 0.000 1.075 45 F CA 0.662 58.682 58.000 0.033 0.000 1.380 45 F CB -0.052 38.977 39.000 0.050 0.000 1.093 45 F HN -0.074 nan 8.300 nan 0.000 0.524 46 E N 0.120 120.227 120.200 -0.155 0.000 2.274 46 E HA -0.130 4.221 4.350 0.001 0.000 0.194 46 E C 1.157 177.638 176.600 -0.197 0.000 0.996 46 E CA 0.833 57.075 56.400 -0.264 0.000 0.840 46 E CB -0.080 29.610 29.700 -0.017 0.000 0.772 46 E HN 0.438 nan 8.360 nan 0.000 0.491 47 N N 0.175 118.808 118.700 -0.112 0.000 2.454 47 N HA -0.032 4.709 4.740 0.001 0.000 0.177 47 N C 0.316 175.779 175.510 -0.078 0.000 1.049 47 N CA 0.446 53.452 53.050 -0.072 0.000 0.887 47 N CB 0.433 38.905 38.487 -0.025 0.000 1.095 47 N HN -0.040 nan 8.380 nan 0.000 0.446 48 N N 0.914 119.570 118.700 -0.074 0.000 2.723 48 N HA 0.238 4.978 4.740 0.001 0.000 0.290 48 N C -2.223 173.256 175.510 -0.052 0.000 1.882 48 N CA -1.649 51.371 53.050 -0.051 0.000 0.851 48 N CB 0.911 39.390 38.487 -0.013 0.000 1.234 48 N HN -0.080 nan 8.380 nan 0.000 0.491 49 P HA -0.033 nan 4.420 nan 0.000 0.225 49 P C 0.413 177.706 177.300 -0.012 0.000 1.148 49 P CA 0.832 63.858 63.100 -0.123 0.000 0.779 49 P CB 0.609 32.137 31.700 -0.288 0.000 0.780 50 D N -0.148 120.239 120.400 -0.021 0.000 2.117 50 D HA -0.102 4.539 4.640 0.001 0.000 0.197 50 D C 1.380 177.688 176.300 0.014 0.000 0.987 50 D CA 1.072 55.066 54.000 -0.010 0.000 0.829 50 D CB -0.468 40.325 40.800 -0.012 0.000 0.961 50 D HN 0.126 nan 8.370 nan 0.000 0.460 51 N N -0.353 118.364 118.700 0.029 0.000 2.236 51 N HA 0.015 4.755 4.740 0.001 0.000 0.196 51 N C -0.363 175.185 175.510 0.063 0.000 1.114 51 N CA 0.133 53.206 53.050 0.038 0.000 0.859 51 N CB 0.489 38.994 38.487 0.031 0.000 0.982 51 N HN 0.000 nan 8.380 nan 0.000 0.493 52 T N 1.788 116.401 114.554 0.097 0.000 2.908 52 T HA 0.017 4.367 4.350 0.001 0.000 0.301 52 T C 1.065 175.826 174.700 0.101 0.000 1.019 52 T CA 0.293 62.473 62.100 0.134 0.000 1.152 52 T CB 0.455 69.477 68.868 0.257 0.000 0.966 52 T HN 0.296 nan 8.240 nan 0.000 0.540 53 T N 1.753 116.364 114.554 0.094 0.000 2.802 53 T HA 0.224 4.574 4.350 0.001 0.000 0.305 53 T C 1.616 176.401 174.700 0.141 0.000 1.053 53 T CA -0.785 61.372 62.100 0.095 0.000 1.058 53 T CB 0.415 69.331 68.868 0.080 0.000 0.988 53 T HN 0.443 nan 8.240 nan 0.000 0.539 54 L N 0.554 121.878 121.223 0.168 0.000 2.217 54 L HA -0.024 4.316 4.340 0.001 0.000 0.211 54 L C 3.217 180.298 176.870 0.352 0.000 1.107 54 L CA 1.382 56.401 54.840 0.298 0.000 0.783 54 L CB -0.856 41.396 42.059 0.321 0.000 0.919 54 L HN 0.987 nan 8.230 nan 0.000 0.442 55 T N -1.143 113.537 114.554 0.211 0.000 2.708 55 T HA -0.196 4.154 4.350 0.001 0.000 0.266 55 T C 1.869 176.637 174.700 0.113 0.000 1.037 55 T CA 2.254 64.449 62.100 0.158 0.000 1.146 55 T CB -0.081 68.837 68.868 0.083 0.000 0.865 55 T HN 0.294 nan 8.240 nan 0.000 0.435 56 T N 1.521 116.122 114.554 0.079 0.000 2.708 56 T HA -0.025 4.326 4.350 0.001 0.000 0.266 56 T C 1.423 176.086 174.700 -0.062 0.000 1.037 56 T CA 1.445 63.551 62.100 0.010 0.000 1.146 56 T CB -0.625 68.255 68.868 0.020 0.000 0.865 56 T HN 0.509 nan 8.240 nan 0.000 0.435 57 F N 1.329 121.176 119.950 -0.171 0.000 2.120 57 F HA -0.127 4.400 4.527 0.000 0.000 0.300 57 F C 1.630 177.231 175.800 -0.331 0.000 1.095 57 F CA 1.167 58.961 58.000 -0.343 0.000 1.249 57 F CB -0.637 38.180 39.000 -0.304 0.000 0.995 57 F HN 0.115 nan 8.300 nan 0.000 0.480 58 F N 0.786 120.475 119.950 -0.436 0.000 2.293 58 F HA -0.007 4.520 4.527 0.000 0.000 0.297 58 F C 2.275 177.861 175.800 -0.357 0.000 1.089 58 F CA 1.219 58.908 58.000 -0.518 0.000 1.377 58 F CB -0.671 38.190 39.000 -0.232 0.000 1.051 58 F HN -0.139 nan 8.300 nan 0.000 0.511 59 K N 0.506 120.852 120.400 -0.091 0.000 2.015 59 K HA -0.223 4.098 4.320 0.001 0.000 0.216 59 K C 1.993 178.476 176.600 -0.194 0.000 1.052 59 K CA 2.027 58.240 56.287 -0.123 0.000 0.937 59 K CB -0.562 31.885 32.500 -0.090 0.000 0.719 59 K HN 0.245 nan 8.250 nan 0.000 0.446 60 I N 0.781 121.185 120.570 -0.277 0.000 2.361 60 I HA -0.253 3.917 4.170 0.001 0.000 0.251 60 I C 2.384 178.332 176.117 -0.282 0.000 1.133 60 I CA 0.736 61.864 61.300 -0.287 0.000 1.413 60 I CB -0.249 37.485 38.000 -0.444 0.000 1.073 60 I HN 0.147 nan 8.210 nan 0.000 0.424 61 L N 0.563 121.531 121.223 -0.425 0.000 2.109 61 L HA -0.184 4.156 4.340 0.001 0.000 0.207 61 L C 2.619 179.378 176.870 -0.185 0.000 1.086 61 L CA 1.709 56.323 54.840 -0.376 0.000 0.760 61 L CB -0.602 41.029 42.059 -0.713 0.000 0.910 61 L HN 0.175 nan 8.230 nan 0.000 0.437 62 Q N -0.726 118.980 119.800 -0.156 0.000 2.096 62 Q HA -0.187 4.154 4.340 0.001 0.000 0.204 62 Q C 2.348 178.282 176.000 -0.111 0.000 0.982 62 Q CA 1.784 57.529 55.803 -0.097 0.000 0.850 62 Q CB -0.613 28.077 28.738 -0.080 0.000 0.901 62 Q HN 0.520 nan 8.270 nan 0.000 0.422 63 S N 0.884 116.496 115.700 -0.146 0.000 2.387 63 S HA -0.103 4.367 4.470 0.001 0.000 0.230 63 S C 1.856 176.327 174.600 -0.215 0.000 1.035 63 S CA 0.949 59.030 58.200 -0.199 0.000 1.014 63 S CB -0.099 62.985 63.200 -0.193 0.000 0.836 63 S HN 0.298 nan 8.310 nan 0.000 0.466 64 L N 0.435 121.621 121.223 -0.061 0.000 2.607 64 L HA 0.220 4.561 4.340 0.001 0.000 0.228 64 L C 0.157 177.133 176.870 0.177 0.000 1.123 64 L CA 0.165 55.099 54.840 0.156 0.000 0.890 64 L CB -0.196 41.969 42.059 0.176 0.000 1.103 64 L HN 0.202 nan 8.230 nan 0.000 0.468 65 E N 0.545 120.772 120.200 0.045 0.000 2.358 65 E HA -0.178 4.173 4.350 0.001 0.000 0.246 65 E C -0.627 176.010 176.600 0.062 0.000 1.127 65 E CA 0.144 56.579 56.400 0.059 0.000 0.726 65 E CB -1.437 28.339 29.700 0.126 0.000 1.272 65 E HN 0.370 nan 8.360 nan 0.000 0.390 66 L N 0.021 121.263 121.223 0.031 0.000 2.333 66 L HA 0.619 4.959 4.340 0.001 0.000 0.263 66 L C 0.635 177.514 176.870 0.017 0.000 1.014 66 L CA -0.703 54.155 54.840 0.030 0.000 0.820 66 L CB 1.967 44.043 42.059 0.029 0.000 1.352 66 L HN 0.159 nan 8.230 nan 0.000 0.421 67 S N 0.862 116.584 115.700 0.037 0.000 2.801 67 S HA 0.892 5.362 4.470 0.001 0.000 0.312 67 S C -0.582 174.068 174.600 0.083 0.000 1.112 67 S CA -0.842 57.397 58.200 0.065 0.000 0.943 67 S CB 1.980 65.222 63.200 0.069 0.000 1.269 67 S HN 0.615 nan 8.310 nan 0.000 0.558 68 M N -0.511 119.172 119.600 0.139 0.000 2.572 68 M HA 0.775 5.255 4.480 0.001 0.000 0.299 68 M C -0.685 175.689 176.300 0.124 0.000 1.205 68 M CA -0.392 54.992 55.300 0.141 0.000 0.876 68 M CB 2.047 34.773 32.600 0.212 0.000 1.728 68 M HN 0.596 nan 8.290 nan 0.000 0.458 69 T N 1.333 115.936 114.554 0.081 0.000 2.916 69 T HA 0.757 5.108 4.350 0.001 0.000 0.292 69 T C -1.265 173.460 174.700 0.041 0.000 1.064 69 T CA -0.799 61.337 62.100 0.060 0.000 1.011 69 T CB 1.375 70.265 68.868 0.037 0.000 1.152 69 T HN 0.706 nan 8.240 nan 0.000 0.510 70 L N 1.995 123.237 121.223 0.033 0.000 2.322 70 L HA 0.610 4.950 4.340 0.001 0.000 0.279 70 L C -0.421 176.449 176.870 0.001 0.000 1.036 70 L CA -0.859 53.989 54.840 0.014 0.000 0.807 70 L CB 1.355 43.429 42.059 0.025 0.000 1.226 70 L HN 0.697 nan 8.230 nan 0.000 0.433 71 C N 0.114 119.404 119.300 -0.017 0.000 2.614 71 C HA 0.471 4.931 4.460 0.001 0.000 0.320 71 C C 0.006 174.997 174.990 0.000 0.000 1.200 71 C CA -1.246 57.764 59.018 -0.012 0.000 1.700 71 C CB 1.328 29.050 27.740 -0.030 0.000 2.275 71 C HN 0.695 nan 8.230 nan 0.000 0.492 85 E N 3.470 123.561 120.200 -0.183 0.000 2.479 85 E HA 0.141 4.491 4.350 0.001 0.000 0.193 85 E C -0.417 176.262 176.600 0.132 0.000 1.049 85 E CA 0.024 56.417 56.400 -0.010 0.000 0.870 85 E CB 0.541 30.299 29.700 0.096 0.000 0.944 85 E HN 0.534 nan 8.360 nan 0.000 0.492 86 W N 0.000 121.303 121.300 0.004 0.000 2.388 86 W HA 0.000 4.660 4.660 0.000 0.000 0.303 86 W CA 0.000 57.347 57.345 0.004 0.000 1.226 86 W CB 0.000 29.461 29.460 0.002 0.000 1.126 86 W HN 0.000 nan 8.180 nan 0.000 0.535