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 2gpz_1_C DATA FIRST_RESID 5 DATA SEQUENCE MILSVHILDQ QTGKPAPGVE VVLEQKKDXG WTQLNTGHTD QDGRIKALWP DATA SEQUENCE EKAAAPGDYR VIFKTGQYFE SKKLDTFFPE IPVEFHISKT NEHYHVPLLL DATA SEQUENCE SQYGYSTYRG S 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 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.497 176.300 0.329 0.000 1.140 5 M CA 0.000 55.462 55.300 0.270 0.000 0.988 5 M CB 0.000 32.751 32.600 0.252 0.000 1.302 6 I N 3.356 124.021 120.570 0.158 0.000 2.465 6 I HA 0.630 4.801 4.170 0.002 0.000 0.291 6 I C -0.803 175.312 176.117 -0.003 0.000 1.014 6 I CA -0.990 60.296 61.300 -0.022 0.000 1.093 6 I CB 2.192 39.850 38.000 -0.571 0.000 1.267 6 I HN 0.460 nan 8.210 nan 0.000 0.431 7 L N 5.033 126.295 121.223 0.066 0.000 2.349 7 L HA 0.681 5.023 4.340 0.002 0.000 0.278 7 L C -0.420 176.442 176.870 -0.014 0.000 0.996 7 L CA -0.013 54.841 54.840 0.023 0.000 0.825 7 L CB 1.376 43.458 42.059 0.037 0.000 1.243 7 L HN 0.802 nan 8.230 nan 0.000 0.412 8 S N 2.501 118.176 115.700 -0.042 0.000 2.536 8 S HA 0.882 5.354 4.470 0.002 0.000 0.298 8 S C -0.528 174.102 174.600 0.049 0.000 1.083 8 S CA -0.534 57.672 58.200 0.011 0.000 0.995 8 S CB 1.960 65.169 63.200 0.014 0.000 1.058 8 S HN 1.206 nan 8.310 nan 0.000 0.488 9 V N 0.099 120.076 119.914 0.106 0.000 2.962 9 V HA 0.829 4.950 4.120 0.002 0.000 0.313 9 V C -1.084 175.139 176.094 0.215 0.000 1.099 9 V CA -0.759 61.626 62.300 0.141 0.000 0.971 9 V CB 1.971 33.900 31.823 0.177 0.000 1.028 9 V HN 1.109 nan 8.190 nan 0.000 0.430 10 H N 2.327 121.443 119.070 0.077 0.000 2.954 10 H HA 0.672 5.229 4.556 0.002 0.000 0.361 10 H C -2.015 173.275 175.328 -0.063 0.000 1.122 10 H CA -1.057 55.006 56.048 0.024 0.000 1.217 10 H CB 2.030 31.808 29.762 0.027 0.000 1.776 10 H HN 0.749 nan 8.280 nan 0.000 0.533 11 I N 3.485 124.031 120.570 -0.040 0.000 2.404 11 I HA 0.278 4.450 4.170 0.002 0.000 0.293 11 I C -0.487 175.586 176.117 -0.073 0.000 0.992 11 I CA -0.851 60.332 61.300 -0.195 0.000 1.149 11 I CB 2.216 40.044 38.000 -0.287 0.000 1.315 11 I HN 0.373 nan 8.210 nan 0.000 0.446 12 L N 5.717 126.896 121.223 -0.073 0.000 2.319 12 L HA 0.405 4.746 4.340 0.002 0.000 0.281 12 L C -0.471 176.406 176.870 0.012 0.000 1.005 12 L CA -0.454 54.395 54.840 0.015 0.000 0.828 12 L CB 1.140 43.242 42.059 0.073 0.000 1.227 12 L HN 0.525 nan 8.230 nan 0.000 0.415 13 D N 3.093 123.516 120.400 0.040 0.000 2.339 13 D HA 0.004 4.645 4.640 0.002 0.000 0.256 13 D C 0.474 176.852 176.300 0.130 0.000 1.214 13 D CA 0.250 54.319 54.000 0.115 0.000 0.877 13 D CB 1.838 42.739 40.800 0.169 0.000 1.111 13 D HN 0.588 nan 8.370 nan 0.000 0.478 14 Q N 2.224 122.115 119.800 0.152 0.000 2.389 14 Q HA -0.051 4.290 4.340 0.002 0.000 0.204 14 Q C 1.483 177.559 176.000 0.127 0.000 0.944 14 Q CA 0.824 56.703 55.803 0.126 0.000 0.908 14 Q CB 0.328 29.143 28.738 0.128 0.000 1.002 14 Q HN 0.440 nan 8.270 nan 0.000 0.493 15 Q N -1.448 118.450 119.800 0.162 0.000 2.172 15 Q HA -0.067 4.275 4.340 0.002 0.000 0.200 15 Q C 1.749 177.818 176.000 0.115 0.000 0.964 15 Q CA 1.833 57.721 55.803 0.141 0.000 0.855 15 Q CB 0.232 29.076 28.738 0.178 0.000 0.918 15 Q HN 0.531 nan 8.270 nan 0.000 0.444 16 T N -5.856 108.772 114.554 0.122 0.000 2.990 16 T HA 0.317 4.669 4.350 0.002 0.000 0.249 16 T C 1.458 176.205 174.700 0.078 0.000 1.039 16 T CA 0.396 62.555 62.100 0.097 0.000 1.036 16 T CB 0.488 69.421 68.868 0.108 0.000 0.994 16 T HN 0.305 nan 8.240 nan 0.000 0.489 17 G N 2.052 110.901 108.800 0.081 0.000 2.143 17 G HA2 -0.200 3.761 3.960 0.002 0.000 0.248 17 G HA3 -0.200 3.761 3.960 0.002 0.000 0.248 17 G C -0.093 174.843 174.900 0.059 0.000 0.991 17 G CA 0.339 45.477 45.100 0.065 0.000 0.689 17 G HN 0.688 nan 8.290 nan 0.000 0.522 18 K N -0.142 120.299 120.400 0.068 0.000 2.281 18 K HA 0.575 4.896 4.320 0.002 0.000 0.242 18 K C -2.776 173.860 176.600 0.060 0.000 0.971 18 K CA -2.217 54.105 56.287 0.059 0.000 0.834 18 K CB 1.714 34.251 32.500 0.061 0.000 1.181 18 K HN -0.059 nan 8.250 nan 0.000 0.435 19 P HA 0.020 nan 4.420 nan 0.000 0.269 19 P C -0.996 176.315 177.300 0.018 0.000 1.215 19 P CA -0.100 63.021 63.100 0.035 0.000 0.780 19 P CB 0.415 32.135 31.700 0.033 0.000 0.898 20 A N 3.843 126.629 122.820 -0.057 0.000 2.294 20 A HA 0.537 4.858 4.320 0.002 0.000 0.316 20 A C -2.263 175.232 177.584 -0.148 0.000 1.359 20 A CA -1.492 50.443 52.037 -0.171 0.000 0.956 20 A CB -0.182 18.483 19.000 -0.558 0.000 1.155 20 A HN 0.343 nan 8.150 nan 0.000 0.544 21 P HA 0.416 nan 4.420 nan 0.000 0.282 21 P C 0.721 178.061 177.300 0.068 0.000 1.259 21 P CA 0.670 63.790 63.100 0.033 0.000 0.826 21 P CB 1.223 32.963 31.700 0.067 0.000 1.064 22 G N 0.202 109.049 108.800 0.078 0.000 2.225 22 G HA2 -0.181 3.781 3.960 0.002 0.000 0.267 22 G HA3 -0.181 3.781 3.960 0.002 0.000 0.267 22 G C -0.138 174.866 174.900 0.173 0.000 1.024 22 G CA 0.033 45.212 45.100 0.132 0.000 0.784 22 G HN 0.494 nan 8.290 nan 0.000 0.507 23 V N 0.383 120.332 119.914 0.060 0.000 2.406 23 V HA 0.384 4.505 4.120 0.002 0.000 0.272 23 V C 0.805 176.860 176.094 -0.064 0.000 1.043 23 V CA -0.715 61.575 62.300 -0.017 0.000 0.915 23 V CB 1.728 33.429 31.823 -0.203 0.000 0.988 23 V HN 0.462 nan 8.190 nan 0.000 0.466 24 E N 3.708 123.813 120.200 -0.158 0.000 2.344 24 E HA 0.376 4.728 4.350 0.002 0.000 0.270 24 E C -1.284 175.133 176.600 -0.305 0.000 1.021 24 E CA -0.222 55.871 56.400 -0.511 0.000 0.887 24 E CB 1.174 30.607 29.700 -0.446 0.000 0.997 24 E HN 0.528 nan 8.360 nan 0.000 0.429 25 V N 4.971 124.681 119.914 -0.339 0.000 2.577 25 V HA 0.275 4.396 4.120 0.002 0.000 0.303 25 V C -0.468 175.460 176.094 -0.275 0.000 1.042 25 V CA -0.910 61.194 62.300 -0.327 0.000 0.872 25 V CB 1.888 33.496 31.823 -0.358 0.000 0.998 25 V HN 0.461 nan 8.190 nan 0.000 0.423 26 V N 5.644 125.397 119.914 -0.269 0.000 2.398 26 V HA 0.477 4.598 4.120 0.002 0.000 0.286 26 V C -0.358 175.633 176.094 -0.172 0.000 1.026 26 V CA -0.562 61.630 62.300 -0.180 0.000 0.868 26 V CB 1.642 33.376 31.823 -0.149 0.000 0.982 26 V HN 0.686 nan 8.190 nan 0.000 0.443 27 L N 5.421 126.592 121.223 -0.087 0.000 2.282 27 L HA 0.641 4.983 4.340 0.002 0.000 0.288 27 L C -0.153 176.720 176.870 0.006 0.000 1.033 27 L CA 0.566 55.386 54.840 -0.034 0.000 0.807 27 L CB 1.114 43.197 42.059 0.040 0.000 1.209 27 L HN 0.728 nan 8.230 nan 0.000 0.423 28 E N 3.170 123.370 120.200 0.000 0.000 2.369 28 E HA 0.423 4.775 4.350 0.002 0.000 0.270 28 E C -1.592 175.080 176.600 0.121 0.000 0.909 28 E CA -0.838 55.601 56.400 0.065 0.000 0.775 28 E CB 2.279 32.011 29.700 0.054 0.000 1.270 28 E HN 0.599 nan 8.360 nan 0.000 0.445 29 Q N 1.682 121.527 119.800 0.074 0.000 2.353 29 Q HA 0.267 4.608 4.340 0.002 0.000 0.268 29 Q C -1.236 174.654 176.000 -0.182 0.000 1.045 29 Q CA -0.765 54.916 55.803 -0.203 0.000 0.811 29 Q CB 1.707 30.248 28.738 -0.328 0.000 1.305 29 Q HN 0.292 nan 8.270 nan 0.000 0.447 30 K N 2.255 122.366 120.400 -0.482 0.000 2.349 30 K HA 0.298 4.619 4.320 0.002 0.000 0.289 30 K C -0.650 175.628 176.600 -0.537 0.000 1.064 30 K CA 0.180 55.953 56.287 -0.856 0.000 0.947 30 K CB 0.432 32.230 32.500 -1.169 0.000 1.007 30 K HN 0.571 nan 8.250 nan 0.000 0.478 31 K N 2.088 122.225 120.400 -0.438 0.000 2.316 31 K HA 0.423 4.745 4.320 0.002 0.000 0.234 31 K C -0.060 176.379 176.600 -0.268 0.000 1.054 31 K CA 0.076 56.191 56.287 -0.286 0.000 0.879 31 K CB -0.136 nan 32.500 nan 0.000 1.252 31 K HN 0.781 nan 8.250 nan 0.000 0.471 35 W N 1.530 122.782 121.300 -0.081 0.000 2.512 35 W HA 0.636 5.297 4.660 0.003 0.000 0.335 35 W C 0.171 176.641 176.519 -0.082 0.000 1.088 35 W CA 0.065 57.350 57.345 -0.099 0.000 1.236 35 W CB 2.057 31.459 29.460 -0.097 0.000 1.307 35 W HN 0.600 nan 8.180 nan 0.000 0.567 36 T N -0.871 113.767 114.554 0.141 0.000 2.886 36 T HA 0.402 4.753 4.350 0.002 0.000 0.292 36 T C -0.715 174.028 174.700 0.072 0.000 1.012 36 T CA -1.119 61.022 62.100 0.069 0.000 0.982 36 T CB 1.461 70.336 68.868 0.012 0.000 1.018 36 T HN 0.459 nan 8.240 nan 0.000 0.451 37 Q N 2.086 121.920 119.800 0.056 0.000 2.297 37 Q HA 0.311 4.652 4.340 0.002 0.000 0.267 37 Q C 0.598 176.642 176.000 0.073 0.000 1.006 37 Q CA -0.274 55.559 55.803 0.051 0.000 0.896 37 Q CB 1.061 29.818 28.738 0.032 0.000 1.186 37 Q HN 0.663 nan 8.270 nan 0.000 0.392 38 L N 2.007 123.291 121.223 0.103 0.000 2.286 38 L HA 0.178 4.519 4.340 0.002 0.000 0.203 38 L C 0.534 177.501 176.870 0.162 0.000 1.068 38 L CA 0.338 55.282 54.840 0.174 0.000 0.811 38 L CB 0.274 42.487 42.059 0.258 0.000 0.989 38 L HN 0.581 nan 8.230 nan 0.000 0.467 39 N N -1.894 116.877 118.700 0.119 0.000 2.859 39 N HA 0.292 5.033 4.740 0.002 0.000 0.250 39 N C -1.502 174.024 175.510 0.027 0.000 1.341 39 N CA -0.298 52.799 53.050 0.079 0.000 0.881 39 N CB 2.027 40.578 38.487 0.106 0.000 1.516 39 N HN -0.279 nan 8.380 nan 0.000 0.503 40 T N 0.388 114.947 114.554 0.009 0.000 2.879 40 T HA 0.797 5.148 4.350 0.002 0.000 0.290 40 T C -0.219 174.470 174.700 -0.020 0.000 0.993 40 T CA -0.625 61.456 62.100 -0.033 0.000 0.975 40 T CB 1.373 70.225 68.868 -0.027 0.000 0.981 40 T HN 0.579 nan 8.240 nan 0.000 0.439 41 G N 1.019 109.773 108.800 -0.077 0.000 2.730 41 G HA2 0.687 4.648 3.960 0.002 0.000 0.289 41 G HA3 0.687 4.648 3.960 0.002 0.000 0.289 41 G C -1.650 173.159 174.900 -0.151 0.000 1.341 41 G CA -0.615 44.471 45.100 -0.023 0.000 0.932 41 G HN 0.706 nan 8.290 nan 0.000 0.481 42 H N -0.000 119.066 119.070 -0.007 0.000 2.589 42 H HA 0.343 4.900 4.556 0.002 0.000 0.351 42 H C -0.101 175.229 175.328 0.003 0.000 1.074 42 H CA -0.384 55.662 56.048 -0.003 0.000 1.203 42 H CB 1.978 31.741 29.762 0.001 0.000 1.558 42 H HN 0.716 nan 8.280 nan 0.000 0.522 43 T N 0.630 115.239 114.554 0.091 0.000 2.928 43 T HA 0.025 4.376 4.350 0.002 0.000 0.305 43 T C 0.524 175.265 174.700 0.067 0.000 1.035 43 T CA -0.844 61.293 62.100 0.062 0.000 1.145 43 T CB 0.560 69.442 68.868 0.023 0.000 0.963 43 T HN 0.573 nan 8.240 nan 0.000 0.545 44 D N 2.401 122.834 120.400 0.055 0.000 2.425 44 D HA 0.108 4.750 4.640 0.002 0.000 0.274 44 D C 1.380 177.701 176.300 0.036 0.000 1.242 44 D CA -0.539 53.487 54.000 0.044 0.000 1.060 44 D CB 0.109 40.931 40.800 0.037 0.000 1.112 44 D HN 0.539 nan 8.370 nan 0.000 0.561 45 Q N -0.913 118.905 119.800 0.030 0.000 2.181 45 Q HA -0.077 4.264 4.340 0.002 0.000 0.205 45 Q C 0.471 176.486 176.000 0.025 0.000 0.980 45 Q CA 1.674 57.494 55.803 0.027 0.000 0.862 45 Q CB -0.201 28.549 28.738 0.021 0.000 0.905 45 Q HN 0.438 nan 8.270 nan 0.000 0.429 46 D N -1.113 119.300 120.400 0.021 0.000 2.358 46 D HA 0.181 4.822 4.640 0.002 0.000 0.224 46 D C 0.531 176.846 176.300 0.024 0.000 1.123 46 D CA 0.636 54.645 54.000 0.015 0.000 0.833 46 D CB 0.312 41.112 40.800 0.001 0.000 0.946 46 D HN 0.347 nan 8.370 nan 0.000 0.505 47 G N 1.525 110.344 108.800 0.031 0.000 2.179 47 G HA2 -0.346 3.615 3.960 0.002 0.000 0.257 47 G HA3 -0.346 3.615 3.960 0.002 0.000 0.257 47 G C 0.269 175.217 174.900 0.080 0.000 1.010 47 G CA -0.047 45.073 45.100 0.034 0.000 0.736 47 G HN 0.320 nan 8.290 nan 0.000 0.513 48 R N -0.904 119.643 120.500 0.078 0.000 2.664 48 R HA 0.734 5.075 4.340 0.002 0.000 0.286 48 R C -0.149 176.204 176.300 0.088 0.000 0.967 48 R CA -0.927 55.239 56.100 0.110 0.000 0.933 48 R CB 1.515 31.864 30.300 0.083 0.000 1.146 48 R HN 0.198 nan 8.270 nan 0.000 0.468 49 I N 2.663 123.292 120.570 0.099 0.000 2.495 49 I HA 0.183 4.354 4.170 0.002 0.000 0.277 49 I C 0.779 176.940 176.117 0.072 0.000 1.045 49 I CA -0.385 60.956 61.300 0.068 0.000 1.135 49 I CB 1.573 39.599 38.000 0.044 0.000 1.241 49 I HN 0.513 nan 8.210 nan 0.000 0.469 50 K N 3.691 124.130 120.400 0.065 0.000 2.057 50 K HA 0.061 4.382 4.320 0.002 0.000 0.206 50 K C 0.825 177.437 176.600 0.020 0.000 1.050 50 K CA 1.014 57.343 56.287 0.070 0.000 0.935 50 K CB 0.164 32.702 32.500 0.064 0.000 0.715 50 K HN 0.625 nan 8.250 nan 0.000 0.439 51 A N 1.057 123.876 122.820 -0.002 0.000 2.409 51 A HA 0.256 4.577 4.320 0.002 0.000 0.300 51 A C 0.210 177.791 177.584 -0.004 0.000 1.273 51 A CA -0.485 51.530 52.037 -0.037 0.000 0.774 51 A CB 0.838 19.795 19.000 -0.073 0.000 1.144 51 A HN 0.100 nan 8.150 nan 0.000 0.472 52 L N 2.578 123.834 121.223 0.054 0.000 2.095 52 L HA 0.161 4.502 4.340 0.002 0.000 0.204 52 L C 0.976 177.931 176.870 0.141 0.000 1.080 52 L CA 1.177 56.073 54.840 0.092 0.000 0.759 52 L CB -0.516 41.594 42.059 0.086 0.000 0.914 52 L HN 0.841 nan 8.230 nan 0.000 0.439 53 W N 1.765 123.037 121.300 -0.046 0.000 5.566 53 W HA -0.185 4.476 4.660 0.002 0.000 0.432 53 W C -2.084 174.383 176.519 -0.086 0.000 1.749 53 W CA -0.192 57.115 57.345 -0.064 0.000 0.922 53 W CB -1.043 28.369 29.460 -0.080 0.000 2.934 53 W HN 0.160 nan 8.180 nan 0.000 1.206 54 P HA 0.020 nan 4.420 nan 0.000 0.274 54 P C -0.197 176.820 177.300 -0.472 0.000 1.256 54 P CA 0.204 63.088 63.100 -0.361 0.000 0.795 54 P CB 0.468 31.984 31.700 -0.306 0.000 1.038 55 E N 1.240 121.286 120.200 -0.257 0.000 2.311 55 E HA -0.023 4.328 4.350 0.002 0.000 0.247 55 E C -0.523 175.971 176.600 -0.176 0.000 1.215 55 E CA 0.630 56.934 56.400 -0.160 0.000 0.957 55 E CB -0.409 29.231 29.700 -0.100 0.000 1.020 55 E HN 0.207 nan 8.360 nan 0.000 0.461 56 K N 1.768 122.086 120.400 -0.137 0.000 2.556 56 K HA 0.473 4.794 4.320 0.002 0.000 0.274 56 K C -1.145 175.572 176.600 0.196 0.000 0.966 56 K CA -0.909 55.333 56.287 -0.074 0.000 0.865 56 K CB 1.745 34.052 32.500 -0.322 0.000 1.444 56 K HN 0.433 nan 8.250 nan 0.000 0.433 57 A N 1.062 123.979 122.820 0.162 0.000 2.498 57 A HA 0.545 4.867 4.320 0.002 0.000 0.239 57 A C -0.474 177.307 177.584 0.328 0.000 1.068 57 A CA 0.398 52.555 52.037 0.200 0.000 0.766 57 A CB 0.102 19.174 19.000 0.120 0.000 1.003 57 A HN 0.669 nan 8.150 nan 0.000 0.497 58 A N 1.016 123.980 122.820 0.239 0.000 2.498 58 A HA 0.795 5.116 4.320 0.002 0.000 0.298 58 A C 0.014 177.647 177.584 0.080 0.000 1.075 58 A CA -0.061 52.075 52.037 0.164 0.000 0.714 58 A CB 1.064 20.028 19.000 -0.059 0.000 1.299 58 A HN 2.296 nan 8.150 nan 0.000 0.407 59 A N 2.367 125.227 122.820 0.067 0.000 2.363 59 A HA 0.709 5.030 4.320 0.002 0.000 0.270 59 A C -2.176 175.427 177.584 0.030 0.000 1.121 59 A CA -1.345 50.712 52.037 0.032 0.000 0.800 59 A CB -0.415 18.584 19.000 -0.001 0.000 1.052 59 A HN 0.610 nan 8.150 nan 0.000 0.493 60 P HA 0.493 nan 4.420 nan 0.000 0.272 60 P C 0.404 177.634 177.300 -0.118 0.000 1.230 60 P CA 0.751 63.822 63.100 -0.049 0.000 0.788 60 P CB 1.052 32.733 31.700 -0.032 0.000 0.949 61 G N 0.684 109.322 108.800 -0.271 0.000 2.340 61 G HA2 0.027 3.988 3.960 0.002 0.000 0.282 61 G HA3 0.027 3.988 3.960 0.002 0.000 0.282 61 G C -1.874 172.837 174.900 -0.315 0.000 1.312 61 G CA -0.729 44.214 45.100 -0.263 0.000 0.942 61 G HN 0.438 nan 8.290 nan 0.000 0.495 62 D N 0.381 120.656 120.400 -0.208 0.000 2.308 62 D HA 0.623 5.264 4.640 0.002 0.000 0.251 62 D C -0.557 175.522 176.300 -0.368 0.000 1.127 62 D CA 0.664 54.591 54.000 -0.123 0.000 0.876 62 D CB 0.989 41.770 40.800 -0.030 0.000 1.176 62 D HN 0.300 nan 8.370 nan 0.000 0.446 63 Y N 0.465 120.567 120.300 -0.330 0.000 2.633 63 Y HA 0.543 5.094 4.550 0.002 0.000 0.339 63 Y C 0.453 175.930 175.900 -0.706 0.000 1.045 63 Y CA -1.054 56.728 58.100 -0.529 0.000 1.098 63 Y CB 1.982 39.857 38.460 -0.976 0.000 1.296 63 Y HN 0.118 nan 8.280 nan 0.000 0.494 64 R N 0.949 121.187 120.500 -0.436 0.000 2.584 64 R HA 0.705 5.047 4.340 0.002 0.000 0.276 64 R C -2.223 173.938 176.300 -0.232 0.000 1.046 64 R CA -0.811 55.005 56.100 -0.474 0.000 0.906 64 R CB 1.772 31.548 30.300 -0.872 0.000 1.215 64 R HN 0.557 nan 8.270 nan 0.000 0.449 65 V N 2.075 121.931 119.914 -0.098 0.000 2.495 65 V HA 0.629 4.751 4.120 0.002 0.000 0.298 65 V C -0.196 175.661 176.094 -0.394 0.000 1.031 65 V CA -0.755 61.398 62.300 -0.245 0.000 0.871 65 V CB 1.635 33.273 31.823 -0.309 0.000 0.988 65 V HN 0.652 nan 8.190 nan 0.000 0.432 66 I N 4.946 125.259 120.570 -0.429 0.000 2.354 66 I HA 0.425 4.597 4.170 0.002 0.000 0.286 66 I C -0.840 175.039 176.117 -0.398 0.000 1.007 66 I CA -0.189 60.909 61.300 -0.337 0.000 1.167 66 I CB 1.200 39.060 38.000 -0.233 0.000 1.320 66 I HN 0.540 nan 8.210 nan 0.000 0.458 67 F N 5.368 125.209 119.950 -0.181 0.000 2.413 67 F HA 0.225 4.753 4.527 0.002 0.000 0.359 67 F C 0.971 176.673 175.800 -0.165 0.000 1.122 67 F CA -0.605 57.278 58.000 -0.194 0.000 1.160 67 F CB 0.452 39.302 39.000 -0.249 0.000 1.146 67 F HN 0.290 nan 8.300 nan 0.000 0.514 68 K N 1.836 122.231 120.400 -0.009 0.000 2.449 68 K HA 0.035 4.356 4.320 0.002 0.000 0.237 68 K C 1.282 177.902 176.600 0.032 0.000 1.265 68 K CA 0.025 56.310 56.287 -0.003 0.000 1.193 68 K CB -0.559 31.921 32.500 -0.033 0.000 1.515 68 K HN 0.663 nan 8.250 nan 0.000 0.259 69 T N -3.841 110.741 114.554 0.047 0.000 3.067 69 T HA 0.004 4.355 4.350 0.002 0.000 0.261 69 T C 1.929 176.742 174.700 0.187 0.000 1.110 69 T CA 0.583 62.713 62.100 0.051 0.000 1.113 69 T CB 0.228 69.108 68.868 0.020 0.000 0.917 69 T HN 0.317 nan 8.240 nan 0.000 0.499 70 G N 1.077 109.989 108.800 0.186 0.000 2.421 70 G HA2 -0.087 3.875 3.960 0.002 0.000 0.216 70 G HA3 -0.087 3.875 3.960 0.002 0.000 0.216 70 G C 1.910 176.907 174.900 0.162 0.000 1.171 70 G CA 1.131 46.352 45.100 0.203 0.000 0.775 70 G HN 0.724 nan 8.290 nan 0.000 0.543 71 Q N -0.187 119.682 119.800 0.115 0.000 2.224 71 Q HA -0.064 4.277 4.340 0.002 0.000 0.203 71 Q C 2.207 178.264 176.000 0.095 0.000 0.970 71 Q CA 1.553 57.412 55.803 0.093 0.000 0.865 71 Q CB -0.893 27.892 28.738 0.080 0.000 0.922 71 Q HN 0.724 nan 8.270 nan 0.000 0.445 72 Y N -0.318 119.948 120.300 -0.057 0.000 2.114 72 Y HA -0.104 4.449 4.550 0.003 0.000 0.284 72 Y C 1.949 177.760 175.900 -0.149 0.000 1.143 72 Y CA 1.950 59.953 58.100 -0.162 0.000 1.135 72 Y CB -0.327 37.932 38.460 -0.334 0.000 0.980 72 Y HN 0.330 nan 8.280 nan 0.000 0.499 73 F N -0.197 119.702 119.950 -0.085 0.000 2.325 73 F HA -0.104 4.424 4.527 0.001 0.000 0.299 73 F C 2.695 178.425 175.800 -0.117 0.000 1.090 73 F CA 1.115 59.011 58.000 -0.173 0.000 1.392 73 F CB -0.523 38.461 39.000 -0.027 0.000 1.053 73 F HN 0.031 nan 8.300 nan 0.000 0.521 74 E N 0.286 120.550 120.200 0.107 0.000 2.110 74 E HA -0.188 4.163 4.350 0.002 0.000 0.193 74 E C 2.268 178.877 176.600 0.014 0.000 0.988 74 E CA 1.275 57.712 56.400 0.061 0.000 0.804 74 E CB -0.491 29.246 29.700 0.061 0.000 0.745 74 E HN 0.539 nan 8.360 nan 0.000 0.458 75 S N -0.393 115.293 115.700 -0.024 0.000 2.453 75 S HA 0.021 4.492 4.470 0.002 0.000 0.231 75 S C 1.786 176.347 174.600 -0.064 0.000 1.005 75 S CA 0.866 59.042 58.200 -0.039 0.000 0.949 75 S CB -0.267 62.910 63.200 -0.038 0.000 0.774 75 S HN 0.407 nan 8.310 nan 0.000 0.510 76 K N 0.462 120.802 120.400 -0.100 0.000 2.404 76 K HA 0.244 4.566 4.320 0.002 0.000 0.194 76 K C -0.282 176.312 176.600 -0.010 0.000 1.023 76 K CA -0.171 56.071 56.287 -0.076 0.000 1.094 76 K CB 0.078 32.497 32.500 -0.135 0.000 0.841 76 K HN 0.067 nan 8.250 nan 0.000 0.523 77 K N 1.058 121.461 120.400 0.005 0.000 3.096 77 K HA -0.155 4.167 4.320 0.002 0.000 0.266 77 K C -1.166 175.452 176.600 0.030 0.000 1.043 77 K CA 0.533 56.831 56.287 0.020 0.000 0.758 77 K CB -1.511 30.997 32.500 0.013 0.000 1.260 77 K HN 0.174 nan 8.250 nan 0.000 0.481 78 L N -0.290 120.963 121.223 0.050 0.000 2.346 78 L HA 0.334 4.675 4.340 0.002 0.000 0.276 78 L C 0.226 177.085 176.870 -0.018 0.000 1.006 78 L CA -1.055 53.799 54.840 0.024 0.000 0.817 78 L CB 1.983 44.069 42.059 0.045 0.000 1.272 78 L HN -0.038 nan 8.230 nan 0.000 0.421 79 D N 0.081 120.451 120.400 -0.049 0.000 2.339 79 D HA 0.426 5.067 4.640 0.002 0.000 0.245 79 D C -0.012 176.081 176.300 -0.344 0.000 1.115 79 D CA 0.059 54.014 54.000 -0.076 0.000 0.917 79 D CB 2.099 42.934 40.800 0.058 0.000 1.192 79 D HN 0.639 nan 8.370 nan 0.000 0.428 80 T N -0.380 113.918 114.554 -0.426 0.000 2.889 80 T HA 0.257 4.608 4.350 0.002 0.000 0.315 80 T C -0.163 174.165 174.700 -0.619 0.000 1.291 80 T CA -0.611 61.035 62.100 -0.758 0.000 1.028 80 T CB 1.261 69.903 68.868 -0.377 0.000 1.235 80 T HN 0.258 nan 8.240 nan 0.000 0.491 81 F N 2.507 121.783 119.950 -1.124 0.000 2.367 81 F HA 0.443 4.971 4.527 0.002 0.000 0.298 81 F C -0.039 175.364 175.800 -0.662 0.000 1.094 81 F CA -0.285 57.202 58.000 -0.854 0.000 1.409 81 F CB -0.039 38.332 39.000 -1.049 0.000 1.064 81 F HN 0.475 nan 8.300 nan 0.000 0.528 82 F N 1.644 121.581 119.950 -0.023 0.000 2.427 82 F HA 0.363 4.891 4.527 0.002 0.000 0.346 82 F C -1.307 174.486 175.800 -0.012 0.000 1.120 82 F CA -2.350 55.621 58.000 -0.048 0.000 1.033 82 F CB 0.424 39.451 39.000 0.046 0.000 1.126 82 F HN -0.275 nan 8.300 nan 0.000 0.462 83 P HA -0.082 nan 4.420 nan 0.000 0.222 83 P C -0.482 176.875 177.300 0.094 0.000 1.153 83 P CA 1.197 64.344 63.100 0.078 0.000 0.798 83 P CB 0.436 32.153 31.700 0.028 0.000 0.796 84 E N -1.340 118.918 120.200 0.097 0.000 2.422 84 E HA 0.485 4.836 4.350 0.002 0.000 0.280 84 E C -1.448 175.152 176.600 -0.001 0.000 1.091 84 E CA -0.946 55.483 56.400 0.049 0.000 0.849 84 E CB 0.521 30.223 29.700 0.003 0.000 1.353 84 E HN -0.174 nan 8.360 nan 0.000 0.449 85 I N 1.651 122.175 120.570 -0.076 0.000 2.420 85 I HA 0.342 4.513 4.170 0.002 0.000 0.282 85 I C -2.430 173.644 176.117 -0.071 0.000 1.019 85 I CA -2.159 59.009 61.300 -0.221 0.000 1.130 85 I CB 1.875 39.498 38.000 -0.628 0.000 1.262 85 I HN 0.281 nan 8.210 nan 0.000 0.454 86 P HA 0.281 nan 4.420 nan 0.000 0.288 86 P C -0.810 176.480 177.300 -0.016 0.000 1.267 86 P CA -0.424 62.620 63.100 -0.094 0.000 0.815 86 P CB 2.024 33.635 31.700 -0.148 0.000 0.989 87 V N 3.290 123.212 119.914 0.012 0.000 2.409 87 V HA 0.256 4.377 4.120 0.002 0.000 0.290 87 V C 0.303 176.472 176.094 0.124 0.000 1.017 87 V CA -0.541 61.836 62.300 0.129 0.000 0.841 87 V CB 1.309 33.286 31.823 0.257 0.000 1.003 87 V HN 0.484 nan 8.190 nan 0.000 0.426 88 E N 4.753 124.997 120.200 0.073 0.000 2.259 88 E HA 0.619 4.970 4.350 0.002 0.000 0.281 88 E C -1.123 175.607 176.600 0.217 0.000 1.027 88 E CA -0.220 56.193 56.400 0.021 0.000 0.838 88 E CB 1.530 31.245 29.700 0.025 0.000 1.066 88 E HN 0.622 nan 8.360 nan 0.000 0.401 89 F N -0.197 119.809 119.950 0.094 0.000 2.613 89 F HA 0.486 5.014 4.527 0.002 0.000 0.310 89 F C -0.925 174.967 175.800 0.154 0.000 1.085 89 F CA -1.320 56.740 58.000 0.100 0.000 0.945 89 F CB 1.086 40.103 39.000 0.028 0.000 1.298 89 F HN 0.350 nan 8.300 nan 0.000 0.455 90 H N 1.948 121.138 119.070 0.199 0.000 2.466 90 H HA 0.739 5.297 4.556 0.002 0.000 0.338 90 H C -1.496 173.891 175.328 0.097 0.000 1.091 90 H CA -0.747 55.367 56.048 0.109 0.000 1.207 90 H CB 1.489 31.296 29.762 0.075 0.000 1.466 90 H HN 0.739 nan 8.280 nan 0.000 0.493 91 I N 4.569 124.881 120.570 -0.430 0.000 2.382 91 I HA 0.139 4.310 4.170 0.002 0.000 0.286 91 I C 0.536 176.447 176.117 -0.344 0.000 1.002 91 I CA -0.128 60.960 61.300 -0.353 0.000 1.135 91 I CB 1.947 39.678 38.000 -0.449 0.000 1.288 91 I HN 0.761 nan 8.210 nan 0.000 0.448 92 S N 3.689 119.358 115.700 -0.050 0.000 2.545 92 S HA 0.205 4.677 4.470 0.002 0.000 0.232 92 S C 0.738 175.391 174.600 0.088 0.000 1.070 92 S CA -0.179 58.055 58.200 0.056 0.000 0.923 92 S CB 0.023 63.336 63.200 0.188 0.000 0.806 92 S HN 0.467 nan 8.310 nan 0.000 0.506 93 K N 3.225 123.717 120.400 0.153 0.000 2.231 93 K HA 0.266 4.587 4.320 0.002 0.000 0.275 93 K C 0.513 177.241 176.600 0.213 0.000 1.105 93 K CA 0.142 56.529 56.287 0.167 0.000 0.931 93 K CB 0.762 33.364 32.500 0.170 0.000 1.296 93 K HN 0.462 nan 8.250 nan 0.000 0.446 94 T N -1.364 113.268 114.554 0.131 0.000 3.148 94 T HA -0.094 4.257 4.350 0.002 0.000 0.253 94 T C 1.152 175.938 174.700 0.144 0.000 1.134 94 T CA 0.666 62.836 62.100 0.117 0.000 1.051 94 T CB -0.375 68.530 68.868 0.061 0.000 0.959 94 T HN 0.580 nan 8.240 nan 0.000 0.525 95 N N 0.641 119.419 118.700 0.129 0.000 2.457 95 N HA 0.002 4.743 4.740 0.002 0.000 0.180 95 N C 0.517 176.081 175.510 0.091 0.000 1.050 95 N CA 0.016 53.125 53.050 0.098 0.000 0.906 95 N CB -0.135 38.393 38.487 0.069 0.000 0.968 95 N HN 0.493 nan 8.380 nan 0.000 0.445 96 E N -0.099 120.161 120.200 0.100 0.000 2.318 96 E HA 0.040 4.391 4.350 0.002 0.000 0.265 96 E C -0.977 175.608 176.600 -0.025 0.000 1.069 96 E CA -0.619 55.751 56.400 -0.049 0.000 0.893 96 E CB 1.008 30.527 29.700 -0.302 0.000 1.076 96 E HN 0.343 nan 8.360 nan 0.000 0.414 97 H N 1.200 120.158 119.070 -0.187 0.000 2.668 97 H HA 0.150 4.707 4.556 0.002 0.000 0.303 97 H C -1.239 173.907 175.328 -0.304 0.000 1.074 97 H CA -0.487 55.476 56.048 -0.142 0.000 1.406 97 H CB 0.277 29.987 29.762 -0.087 0.000 1.442 97 H HN 0.367 nan 8.280 nan 0.000 0.482 98 Y N 4.199 124.599 120.300 0.166 0.000 2.328 98 Y HA 0.199 4.750 4.550 0.002 0.000 0.337 98 Y C 0.016 175.865 175.900 -0.086 0.000 0.966 98 Y CA -0.747 57.356 58.100 0.005 0.000 1.136 98 Y CB 0.838 39.221 38.460 -0.128 0.000 1.170 98 Y HN 0.644 nan 8.280 nan 0.000 0.470 99 H N 3.204 122.322 119.070 0.080 0.000 2.488 99 H HA 0.416 4.973 4.556 0.002 0.000 0.322 99 H C -0.877 174.363 175.328 -0.146 0.000 1.078 99 H CA -0.481 55.566 56.048 -0.002 0.000 1.260 99 H CB 1.807 31.555 29.762 -0.023 0.000 1.425 99 H HN 0.373 nan 8.280 nan 0.000 0.471 100 V N 6.467 126.316 119.914 -0.109 0.000 2.266 100 V HA 0.180 4.302 4.120 0.002 0.000 0.266 100 V C -2.285 173.662 176.094 -0.245 0.000 1.036 100 V CA -1.617 60.536 62.300 -0.245 0.000 0.828 100 V CB 0.586 32.215 31.823 -0.322 0.000 1.081 100 V HN 0.569 nan 8.190 nan 0.000 0.449 101 P HA 0.420 nan 4.420 nan 0.000 0.276 101 P C -0.845 176.068 177.300 -0.644 0.000 1.244 101 P CA -0.528 62.113 63.100 -0.765 0.000 0.801 101 P CB 1.219 32.298 31.700 -1.035 0.000 1.006 102 L N 2.327 123.167 121.223 -0.638 0.000 2.376 102 L HA 0.400 4.741 4.340 0.002 0.000 0.275 102 L C -1.299 175.377 176.870 -0.323 0.000 0.987 102 L CA -0.366 54.120 54.840 -0.591 0.000 0.828 102 L CB 0.892 42.251 42.059 -1.167 0.000 1.249 102 L HN 0.167 nan 8.230 nan 0.000 0.409 103 L N 6.327 127.482 121.223 -0.113 0.000 2.268 103 L HA 0.391 4.732 4.340 0.002 0.000 0.289 103 L C -0.465 176.426 176.870 0.035 0.000 1.064 103 L CA -0.220 54.620 54.840 0.001 0.000 0.824 103 L CB 0.893 43.004 42.059 0.087 0.000 1.202 103 L HN 0.503 nan 8.230 nan 0.000 0.433 104 L N 3.182 124.422 121.223 0.029 0.000 2.265 104 L HA 0.476 4.817 4.340 0.002 0.000 0.289 104 L C -0.231 176.794 176.870 0.259 0.000 1.033 104 L CA 0.112 55.019 54.840 0.111 0.000 0.814 104 L CB 1.603 43.672 42.059 0.016 0.000 1.203 104 L HN 0.647 nan 8.230 nan 0.000 0.423 105 S N 2.314 118.204 115.700 0.317 0.000 2.689 105 S HA 0.322 4.793 4.470 0.002 0.000 0.306 105 S C 0.531 175.311 174.600 0.299 0.000 1.104 105 S CA -0.674 57.709 58.200 0.305 0.000 0.973 105 S CB 2.135 65.477 63.200 0.236 0.000 1.121 105 S HN 0.636 nan 8.310 nan 0.000 0.523 106 Q N -0.284 119.527 119.800 0.017 0.000 2.084 106 Q HA -0.102 4.240 4.340 0.002 0.000 0.202 106 Q C -0.033 175.777 176.000 -0.317 0.000 0.978 106 Q CA 1.707 57.247 55.803 -0.438 0.000 0.844 106 Q CB -0.103 28.345 28.738 -0.482 0.000 0.898 106 Q HN 0.692 nan 8.270 nan 0.000 0.426 107 Y N -1.183 119.167 120.300 0.083 0.000 2.715 107 Y HA 0.469 5.020 4.550 0.001 0.000 0.255 107 Y C 0.273 176.334 175.900 0.269 0.000 1.139 107 Y CA -0.368 57.746 58.100 0.023 0.000 1.151 107 Y CB 1.551 39.915 38.460 -0.160 0.000 1.201 107 Y HN -0.020 nan 8.280 nan 0.000 0.556 108 G N -0.110 109.097 108.800 0.678 0.000 2.579 108 G HA2 0.484 4.445 3.960 0.002 0.000 0.292 108 G HA3 0.484 4.445 3.960 0.002 0.000 0.292 108 G C -2.039 173.111 174.900 0.417 0.000 1.484 108 G CA -0.768 44.645 45.100 0.521 0.000 0.813 108 G HN 0.046 nan 8.290 nan 0.000 0.515 109 Y N -1.695 118.665 120.300 0.099 0.000 2.689 109 Y HA 0.847 5.398 4.550 0.002 0.000 0.333 109 Y C -0.619 175.268 175.900 -0.022 0.000 1.208 109 Y CA -1.435 56.648 58.100 -0.028 0.000 1.055 109 Y CB 1.154 39.489 38.460 -0.209 0.000 1.304 109 Y HN 0.641 nan 8.280 nan 0.000 0.455 110 S N 0.740 116.554 115.700 0.191 0.000 2.536 110 S HA 0.767 5.238 4.470 0.002 0.000 0.287 110 S C -1.135 173.590 174.600 0.208 0.000 1.101 110 S CA -0.689 57.602 58.200 0.150 0.000 0.950 110 S CB 1.998 65.268 63.200 0.116 0.000 1.056 110 S HN 0.880 nan 8.310 nan 0.000 0.481 111 T N 1.722 116.407 114.554 0.218 0.000 2.883 111 T HA 0.820 5.171 4.350 0.002 0.000 0.301 111 T C -2.056 172.787 174.700 0.238 0.000 1.158 111 T CA -0.505 61.668 62.100 0.122 0.000 1.007 111 T CB 1.004 69.894 68.868 0.036 0.000 1.186 111 T HN 0.698 nan 8.240 nan 0.000 0.499 112 Y N -0.315 119.987 120.300 0.003 0.000 2.779 112 Y HA 0.622 5.173 4.550 0.002 0.000 0.340 112 Y C -0.902 175.004 175.900 0.009 0.000 1.252 112 Y CA -1.459 56.649 58.100 0.014 0.000 1.072 112 Y CB 0.721 39.184 38.460 0.006 0.000 1.343 112 Y HN 0.618 nan 8.280 nan 0.000 0.450 113 R N 0.441 121.048 120.500 0.179 0.000 2.265 113 R HA 0.467 4.808 4.340 0.002 0.000 0.314 113 R C 0.555 176.988 176.300 0.223 0.000 1.053 113 R CA 0.435 56.605 56.100 0.116 0.000 0.931 113 R CB 0.927 31.319 30.300 0.152 0.000 1.024 113 R HN 1.108 nan 8.270 nan 0.000 0.457 114 G N 1.785 110.652 108.800 0.112 0.000 3.126 114 G HA2 0.008 3.970 3.960 0.002 0.000 0.224 114 G HA3 0.008 3.970 3.960 0.002 0.000 0.224 114 G C 0.016 174.944 174.900 0.047 0.000 1.142 114 G CA -0.099 45.101 45.100 0.166 0.000 0.759 114 G HN 0.520 nan 8.290 nan 0.000 0.550 115 S N 0.000 115.723 115.700 0.038 0.000 2.498 115 S HA 0.000 4.471 4.470 0.002 0.000 0.327 115 S CA 0.000 58.243 58.200 0.072 0.000 1.107 115 S CB 0.000 63.200 63.200 0.001 0.000 0.593 115 S HN 0.000 nan 8.310 nan 0.000 0.517