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 1td3_1_A DATA FIRST_RESID 12 DATA SEQUENCE VRIFAGNDPA HTATGSSGIS SPTPALTPLM LDEATGKLVV WDGQKAGSAV DATA SEQUENCE GILVLPLEGT ETALTYYKSG TFATEAIHWP ESVDEHKKAN AFAGSALSHA DATA SEQUENCE ALP 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.085 176.094 -0.014 0.000 1.182 12 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 12 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 13 R N 0.752 121.234 120.500 -0.030 0.000 2.762 13 R HA 0.649 4.989 4.340 0.000 0.000 0.271 13 R C -0.639 175.591 176.300 -0.117 0.000 1.038 13 R CA -0.657 55.410 56.100 -0.054 0.000 0.906 13 R CB 1.716 31.994 30.300 -0.036 0.000 1.259 13 R HN 0.545 nan 8.270 nan 0.000 0.457 14 I N -0.382 120.058 120.570 -0.216 0.000 4.676 14 I HA 0.192 4.362 4.170 0.000 0.000 0.306 14 I C -0.634 175.100 176.117 -0.638 0.000 1.178 14 I CA 0.554 61.595 61.300 -0.433 0.000 1.335 14 I CB 0.737 38.347 38.000 -0.650 0.000 1.541 14 I HN 0.402 nan 8.210 nan 0.000 0.469 15 F N 2.379 122.157 119.950 -0.287 0.000 2.344 15 F HA 0.466 4.994 4.527 0.000 0.000 0.344 15 F C 1.213 176.857 175.800 -0.261 0.000 1.140 15 F CA -0.591 57.142 58.000 -0.445 0.000 1.256 15 F CB 0.503 39.222 39.000 -0.467 0.000 1.573 15 F HN -0.033 nan 8.300 nan 0.000 0.547 16 A N 1.937 124.722 122.820 -0.058 0.000 2.190 16 A HA 0.506 4.826 4.320 0.000 0.000 0.226 16 A C 1.007 178.578 177.584 -0.021 0.000 1.402 16 A CA 0.663 52.691 52.037 -0.015 0.000 1.288 16 A CB -1.122 17.889 19.000 0.018 0.000 0.833 16 A HN 0.694 nan 8.150 nan 0.000 0.564 17 G N -0.797 107.976 108.800 -0.044 0.000 2.673 17 G HA2 0.380 4.341 3.960 0.000 0.000 0.292 17 G HA3 0.380 4.341 3.960 0.000 0.000 0.292 17 G C 0.204 175.040 174.900 -0.106 0.000 1.450 17 G CA 0.018 45.078 45.100 -0.067 0.000 0.837 17 G HN 0.205 nan 8.290 nan 0.000 0.505 18 N N -0.101 118.540 118.700 -0.098 0.000 2.409 18 N HA -0.045 4.695 4.740 0.000 0.000 0.174 18 N C 0.101 175.524 175.510 -0.146 0.000 1.037 18 N CA 0.420 53.400 53.050 -0.116 0.000 0.898 18 N CB -0.049 38.391 38.487 -0.078 0.000 1.010 18 N HN 0.654 nan 8.380 nan 0.000 0.445 19 D N 2.604 122.929 120.400 -0.125 0.000 2.472 19 D HA 0.078 4.718 4.640 0.000 0.000 0.248 19 D C -2.242 173.924 176.300 -0.224 0.000 1.174 19 D CA -1.179 52.744 54.000 -0.128 0.000 0.883 19 D CB 0.119 40.872 40.800 -0.079 0.000 1.149 19 D HN 0.096 nan 8.370 nan 0.000 0.488 20 P HA 0.087 nan 4.420 nan 0.000 0.259 20 P C -0.604 176.328 177.300 -0.614 0.000 1.163 20 P CA 0.143 62.979 63.100 -0.441 0.000 0.760 20 P CB 0.428 31.900 31.700 -0.380 0.000 0.762 21 A N 3.925 126.356 122.820 -0.648 0.000 2.276 21 A HA 0.395 4.715 4.320 0.000 0.000 0.300 21 A C -0.436 176.925 177.584 -0.371 0.000 1.235 21 A CA -0.187 51.570 52.037 -0.466 0.000 0.867 21 A CB -0.178 18.427 19.000 -0.659 0.000 1.137 21 A HN 0.645 nan 8.150 nan 0.000 0.527 22 H N 0.352 119.469 119.070 0.078 0.000 2.670 22 H HA 0.678 5.234 4.556 0.000 0.000 0.361 22 H C 0.560 175.943 175.328 0.092 0.000 1.169 22 H CA -0.065 56.015 56.048 0.053 0.000 1.198 22 H CB 1.994 31.758 29.762 0.004 0.000 1.700 22 H HN 0.732 nan 8.280 nan 0.000 0.542 23 T N -0.786 113.837 114.554 0.115 0.000 2.927 23 T HA 0.902 5.252 4.350 0.000 0.000 0.286 23 T C -0.402 174.170 174.700 -0.213 0.000 1.040 23 T CA -0.722 61.324 62.100 -0.089 0.000 1.010 23 T CB 1.932 70.708 68.868 -0.153 0.000 1.177 23 T HN 0.784 nan 8.240 nan 0.000 0.546 24 A N 0.718 123.264 122.820 -0.456 0.000 2.599 24 A HA 0.843 5.163 4.320 0.000 0.000 0.290 24 A C -0.133 177.158 177.584 -0.489 0.000 1.101 24 A CA -0.723 51.026 52.037 -0.480 0.000 0.674 24 A CB 1.077 19.720 19.000 -0.595 0.000 1.277 24 A HN 1.416 nan 8.150 nan 0.000 0.419 25 T N -1.471 112.966 114.554 -0.195 0.000 2.942 25 T HA 0.919 5.269 4.350 0.000 0.000 0.289 25 T C 0.110 174.920 174.700 0.183 0.000 1.044 25 T CA -0.294 61.810 62.100 0.007 0.000 1.023 25 T CB 1.884 70.754 68.868 0.003 0.000 1.123 25 T HN 2.256 nan 8.240 nan 0.000 0.512 26 G N 0.199 109.135 108.800 0.227 0.000 2.547 26 G HA2 0.507 4.467 3.960 0.000 0.000 0.291 26 G HA3 0.507 4.467 3.960 0.000 0.000 0.291 26 G C -0.695 174.266 174.900 0.101 0.000 1.471 26 G CA -0.604 44.611 45.100 0.192 0.000 0.798 26 G HN 1.150 nan 8.290 nan 0.000 0.504 27 S N -0.215 115.522 115.700 0.062 0.000 2.533 27 S HA 0.516 4.986 4.470 0.000 0.000 0.282 27 S C 0.520 175.133 174.600 0.021 0.000 1.304 27 S CA 0.183 58.405 58.200 0.036 0.000 1.063 27 S CB 1.407 64.623 63.200 0.026 0.000 0.881 27 S HN 1.226 nan 8.310 nan 0.000 0.493 28 S N 2.074 117.785 115.700 0.018 0.000 2.541 28 S HA 0.645 5.115 4.470 0.000 0.000 0.283 28 S C 0.850 175.452 174.600 0.003 0.000 1.196 28 S CA -0.266 57.938 58.200 0.007 0.000 1.062 28 S CB 0.801 64.008 63.200 0.012 0.000 1.009 28 S HN 1.046 nan 8.310 nan 0.000 0.502 29 G N 3.534 112.332 108.800 -0.002 0.000 3.596 29 G HA2 0.284 4.244 3.960 0.000 0.000 0.274 29 G HA3 0.284 4.244 3.960 0.000 0.000 0.274 29 G C 0.013 174.912 174.900 -0.002 0.000 1.007 29 G CA -0.297 44.802 45.100 -0.002 0.000 0.825 29 G HN 0.674 nan 8.290 nan 0.000 0.508 30 I N 2.331 122.900 120.570 -0.002 0.000 2.416 30 I HA 0.107 4.277 4.170 0.000 0.000 0.288 30 I C 1.568 177.684 176.117 -0.002 0.000 1.051 30 I CA -0.188 61.111 61.300 -0.002 0.000 1.375 30 I CB 1.807 39.806 38.000 -0.001 0.000 1.407 30 I HN 0.183 nan 8.210 nan 0.000 0.516 31 S N 2.742 118.440 115.700 -0.003 0.000 2.502 31 S HA 0.058 4.528 4.470 0.000 0.000 0.228 31 S C 0.835 175.433 174.600 -0.005 0.000 1.061 31 S CA -0.096 58.101 58.200 -0.004 0.000 0.935 31 S CB 0.033 63.230 63.200 -0.004 0.000 0.809 31 S HN 0.675 nan 8.310 nan 0.000 0.510 32 S N 2.049 117.745 115.700 -0.007 0.000 2.730 32 S HA 0.671 5.141 4.470 0.000 0.000 0.284 32 S C -3.201 171.393 174.600 -0.010 0.000 1.153 32 S CA -1.578 56.616 58.200 -0.009 0.000 0.995 32 S CB 0.316 63.509 63.200 -0.012 0.000 1.058 32 S HN 0.071 nan 8.310 nan 0.000 0.552 33 P HA 0.339 nan 4.420 nan 0.000 0.276 33 P C -0.770 176.518 177.300 -0.020 0.000 1.230 33 P CA 0.030 63.122 63.100 -0.014 0.000 0.776 33 P CB 0.869 32.559 31.700 -0.016 0.000 0.888 34 T N 3.389 117.934 114.554 -0.015 0.000 2.921 34 T HA 0.509 4.860 4.350 0.000 0.000 0.297 34 T C -2.886 171.810 174.700 -0.007 0.000 1.013 34 T CA -2.632 59.458 62.100 -0.017 0.000 0.990 34 T CB 1.018 69.884 68.868 -0.003 0.000 1.023 34 T HN 0.132 nan 8.240 nan 0.000 0.447 35 P HA 0.427 nan 4.420 nan 0.000 0.274 35 P C -0.394 176.972 177.300 0.110 0.000 1.246 35 P CA -0.438 62.676 63.100 0.023 0.000 0.795 35 P CB 0.584 32.237 31.700 -0.079 0.000 1.006 36 A N 1.862 124.753 122.820 0.118 0.000 2.429 36 A HA 0.257 4.577 4.320 0.000 0.000 0.242 36 A C 1.046 178.691 177.584 0.102 0.000 1.088 36 A CA -0.145 51.951 52.037 0.098 0.000 0.784 36 A CB -1.018 18.031 19.000 0.081 0.000 1.038 36 A HN 0.729 nan 8.150 nan 0.000 0.501 37 L N -0.912 120.327 121.223 0.026 0.000 4.089 37 L HA -0.164 4.176 4.340 0.000 0.000 0.408 37 L C 0.169 176.929 176.870 -0.184 0.000 1.184 37 L CA 0.490 55.255 54.840 -0.125 0.000 0.947 37 L CB -2.722 39.175 42.059 -0.270 0.000 2.066 37 L HN 0.745 nan 8.230 nan 0.000 0.851 38 T N 0.636 115.165 114.554 -0.042 0.000 2.767 38 T HA 0.469 4.819 4.350 0.000 0.000 0.288 38 T C -2.169 172.485 174.700 -0.076 0.000 0.963 38 T CA -1.171 60.907 62.100 -0.036 0.000 1.019 38 T CB 1.641 70.538 68.868 0.049 0.000 0.923 38 T HN -0.103 nan 8.240 nan 0.000 0.468 39 P HA 0.251 nan 4.420 nan 0.000 0.268 39 P C -0.742 176.587 177.300 0.049 0.000 1.205 39 P CA -0.191 62.872 63.100 -0.062 0.000 0.771 39 P CB 0.520 32.108 31.700 -0.186 0.000 0.858 40 L N 2.897 124.136 121.223 0.025 0.000 2.341 40 L HA 0.704 5.044 4.340 0.000 0.000 0.267 40 L C 0.303 177.193 176.870 0.033 0.000 1.009 40 L CA -0.925 53.924 54.840 0.015 0.000 0.819 40 L CB 1.678 43.673 42.059 -0.108 0.000 1.323 40 L HN 0.408 nan 8.230 nan 0.000 0.425 41 M N 0.842 120.485 119.600 0.070 0.000 2.618 41 M HA 0.599 5.079 4.480 0.000 0.000 0.281 41 M C -1.876 174.442 176.300 0.030 0.000 1.267 41 M CA -0.827 54.534 55.300 0.102 0.000 0.845 41 M CB 2.331 35.090 32.600 0.266 0.000 1.732 41 M HN 0.325 nan 8.290 nan 0.000 0.461 42 L N 1.369 122.611 121.223 0.032 0.000 2.357 42 L HA 0.387 4.727 4.340 0.000 0.000 0.273 42 L C -0.346 176.537 176.870 0.022 0.000 1.080 42 L CA -0.469 54.378 54.840 0.011 0.000 0.803 42 L CB 0.985 43.052 42.059 0.013 0.000 1.174 42 L HN 0.694 nan 8.230 nan 0.000 0.443 43 D N 2.438 122.845 120.400 0.011 0.000 2.359 43 D HA 0.013 4.653 4.640 0.000 0.000 0.230 43 D C 0.843 177.149 176.300 0.011 0.000 1.118 43 D CA -0.163 53.843 54.000 0.010 0.000 0.844 43 D CB 1.323 42.125 40.800 0.004 0.000 1.059 43 D HN 0.464 nan 8.370 nan 0.000 0.493 44 E N 3.046 123.254 120.200 0.013 0.000 2.070 44 E HA -0.232 4.118 4.350 0.000 0.000 0.197 44 E C 1.616 178.222 176.600 0.010 0.000 1.004 44 E CA 1.228 57.636 56.400 0.013 0.000 0.805 44 E CB -0.011 29.697 29.700 0.013 0.000 0.744 44 E HN 0.678 nan 8.360 nan 0.000 0.451 45 A N 0.318 123.142 122.820 0.006 0.000 1.883 45 A HA -0.187 4.133 4.320 0.000 0.000 0.217 45 A C 2.387 179.974 177.584 0.005 0.000 1.186 45 A CA 2.941 54.981 52.037 0.005 0.000 0.624 45 A CB -0.732 18.269 19.000 0.002 0.000 0.822 45 A HN 0.446 nan 8.150 nan 0.000 0.444 46 T N -5.642 108.915 114.554 0.005 0.000 3.023 46 T HA 0.419 4.769 4.350 0.000 0.000 0.249 46 T C 1.489 176.194 174.700 0.008 0.000 1.050 46 T CA 1.145 63.248 62.100 0.006 0.000 1.088 46 T CB 0.226 69.097 68.868 0.004 0.000 0.946 46 T HN 1.785 nan 8.240 nan 0.000 0.480 47 G N 1.555 110.360 108.800 0.009 0.000 2.157 47 G HA2 -0.214 3.746 3.960 0.000 0.000 0.248 47 G HA3 -0.214 3.746 3.960 0.000 0.000 0.248 47 G C -0.049 174.855 174.900 0.007 0.000 0.979 47 G CA 0.183 45.290 45.100 0.011 0.000 0.650 47 G HN 0.685 nan 8.290 nan 0.000 0.529 48 K N -0.425 119.977 120.400 0.003 0.000 2.090 48 K HA 0.698 5.018 4.320 0.000 0.000 0.249 48 K C 0.457 177.047 176.600 -0.015 0.000 0.995 48 K CA -0.760 55.525 56.287 -0.002 0.000 0.914 48 K CB 1.215 33.715 32.500 -0.000 0.000 1.057 48 K HN 0.132 nan 8.250 nan 0.000 0.462 49 L N 2.169 123.372 121.223 -0.033 0.000 2.326 49 L HA 0.355 4.695 4.340 0.000 0.000 0.278 49 L C -0.078 176.771 176.870 -0.036 0.000 1.092 49 L CA -0.495 54.307 54.840 -0.063 0.000 0.810 49 L CB 1.111 43.086 42.059 -0.140 0.000 1.153 49 L HN 0.436 nan 8.230 nan 0.000 0.439 50 V N 0.678 120.580 119.914 -0.021 0.000 3.165 50 V HA 0.535 4.655 4.120 0.000 0.000 0.309 50 V C -0.175 175.933 176.094 0.022 0.000 1.267 50 V CA -1.032 61.268 62.300 -0.001 0.000 1.067 50 V CB 1.747 33.572 31.823 0.004 0.000 1.082 50 V HN 0.295 nan 8.190 nan 0.000 0.451 51 V N 0.766 120.700 119.914 0.032 0.000 2.763 51 V HA 0.042 4.162 4.120 0.000 0.000 0.306 51 V C 0.060 176.231 176.094 0.128 0.000 1.059 51 V CA 0.337 62.679 62.300 0.070 0.000 1.138 51 V CB 0.544 32.394 31.823 0.045 0.000 0.940 51 V HN 0.981 nan 8.190 nan 0.000 0.489 52 W N 5.520 126.801 121.300 -0.032 0.000 2.308 52 W HA 0.234 4.894 4.660 0.000 0.000 0.324 52 W C 1.040 177.557 176.519 -0.002 0.000 1.387 52 W CA -0.697 56.634 57.345 -0.024 0.000 1.250 52 W CB 0.463 29.903 29.460 -0.033 0.000 1.257 52 W HN 0.839 nan 8.180 nan 0.000 0.554 53 D N 2.598 122.749 120.400 -0.415 0.000 2.349 53 D HA 0.096 4.736 4.640 0.000 0.000 0.215 53 D C 1.749 177.583 176.300 -0.777 0.000 1.016 53 D CA 0.678 54.412 54.000 -0.443 0.000 0.870 53 D CB -0.216 40.420 40.800 -0.274 0.000 0.917 53 D HN 0.722 nan 8.370 nan 0.000 0.524 54 G N 0.030 107.773 108.800 -1.763 0.000 2.184 54 G HA2 -0.358 3.602 3.960 0.000 0.000 0.264 54 G HA3 -0.358 3.602 3.960 0.000 0.000 0.264 54 G C 1.183 175.584 174.900 -0.831 0.000 0.975 54 G CA 0.470 44.457 45.100 -1.855 0.000 0.642 54 G HN 0.277 nan 8.290 nan 0.000 0.536 55 Q N -0.160 119.298 119.800 -0.570 0.000 2.230 55 Q HA 0.134 4.474 4.340 0.000 0.000 0.202 55 Q C 1.158 177.097 176.000 -0.102 0.000 0.963 55 Q CA 1.227 56.880 55.803 -0.250 0.000 0.866 55 Q CB 0.185 28.816 28.738 -0.178 0.000 0.931 55 Q HN 0.663 nan 8.270 nan 0.000 0.452 56 K N -0.303 120.089 120.400 -0.013 0.000 2.443 56 K HA 0.592 4.912 4.320 0.000 0.000 0.252 56 K C -1.235 175.568 176.600 0.338 0.000 0.933 56 K CA -0.475 55.896 56.287 0.140 0.000 0.792 56 K CB 2.374 34.947 32.500 0.121 0.000 1.185 56 K HN -0.044 nan 8.250 nan 0.000 0.425 57 A N 0.853 123.817 122.820 0.240 0.000 2.425 57 A HA 0.520 4.840 4.320 0.000 0.000 0.249 57 A C 1.093 178.760 177.584 0.139 0.000 1.084 57 A CA 0.934 53.101 52.037 0.216 0.000 0.781 57 A CB -0.211 18.870 19.000 0.136 0.000 1.019 57 A HN 0.973 nan 8.150 nan 0.000 0.490 58 G N 0.759 109.591 108.800 0.053 0.000 2.176 58 G HA2 -0.279 3.681 3.960 0.000 0.000 0.253 58 G HA3 -0.279 3.681 3.960 0.000 0.000 0.253 58 G C 1.257 176.183 174.900 0.043 0.000 0.979 58 G CA 1.172 46.291 45.100 0.032 0.000 0.641 58 G HN 1.615 nan 8.290 nan 0.000 0.530 59 S N -0.196 115.567 115.700 0.106 0.000 2.439 59 S HA 0.529 4.999 4.470 0.000 0.000 0.224 59 S C 1.711 176.329 174.600 0.030 0.000 1.029 59 S CA 1.454 59.759 58.200 0.175 0.000 0.946 59 S CB -0.208 63.240 63.200 0.414 0.000 0.797 59 S HN 1.782 nan 8.310 nan 0.000 0.504 60 A N 1.828 124.402 122.820 -0.411 0.000 2.476 60 A HA 0.394 4.714 4.320 0.000 0.000 0.275 60 A C 0.895 178.416 177.584 -0.103 0.000 1.133 60 A CA 0.092 51.788 52.037 -0.569 0.000 0.797 60 A CB 0.031 18.154 19.000 -1.463 0.000 1.081 60 A HN 0.936 nan 8.150 nan 0.000 0.510 61 V N 0.960 120.878 119.914 0.007 0.000 3.483 61 V HA 0.633 4.753 4.120 0.000 0.000 0.301 61 V C 0.623 176.786 176.094 0.114 0.000 1.389 61 V CA 0.472 62.821 62.300 0.082 0.000 1.101 61 V CB -0.731 31.110 31.823 0.030 0.000 0.971 61 V HN 1.428 nan 8.190 nan 0.000 0.434 62 G N -0.156 108.709 108.800 0.108 0.000 2.466 62 G HA2 0.616 4.576 3.960 0.000 0.000 0.291 62 G HA3 0.616 4.576 3.960 0.000 0.000 0.291 62 G C -1.823 173.127 174.900 0.084 0.000 1.460 62 G CA -0.775 44.413 45.100 0.146 0.000 0.791 62 G HN 0.173 nan 8.290 nan 0.000 0.505 63 I N 0.702 121.322 120.570 0.082 0.000 2.466 63 I HA 0.304 4.475 4.170 0.000 0.000 0.289 63 I C -0.283 175.905 176.117 0.117 0.000 1.026 63 I CA -0.877 60.412 61.300 -0.020 0.000 1.078 63 I CB 2.011 39.799 38.000 -0.354 0.000 1.249 63 I HN 0.442 nan 8.210 nan 0.000 0.429 64 L N 7.440 128.696 121.223 0.054 0.000 2.559 64 L HA 0.033 4.373 4.340 0.000 0.000 0.274 64 L C 0.730 177.616 176.870 0.027 0.000 1.205 64 L CA 0.794 55.663 54.840 0.049 0.000 0.907 64 L CB 1.040 43.119 42.059 0.033 0.000 1.153 64 L HN 0.505 nan 8.230 nan 0.000 0.490 65 V N 5.331 125.185 119.914 -0.100 0.000 2.273 65 V HA -0.050 4.070 4.120 0.000 0.000 0.242 65 V C 0.942 177.021 176.094 -0.025 0.000 1.035 65 V CA 1.010 63.187 62.300 -0.206 0.000 1.013 65 V CB -0.492 31.085 31.823 -0.409 0.000 0.652 65 V HN 0.610 nan 8.190 nan 0.000 0.452 66 L N 1.390 122.599 121.223 -0.023 0.000 2.330 66 L HA 0.465 4.805 4.340 0.000 0.000 0.271 66 L C -2.439 174.443 176.870 0.019 0.000 1.013 66 L CA -1.995 52.850 54.840 0.009 0.000 0.816 66 L CB 1.516 43.575 42.059 -0.000 0.000 1.287 66 L HN 0.074 nan 8.230 nan 0.000 0.435 67 P HA 0.187 nan 4.420 nan 0.000 0.272 67 P C -1.177 176.132 177.300 0.014 0.000 1.223 67 P CA -0.108 63.007 63.100 0.024 0.000 0.784 67 P CB 1.079 32.794 31.700 0.024 0.000 0.923 68 L N 1.889 123.118 121.223 0.011 0.000 2.342 68 L HA 0.294 4.634 4.340 0.000 0.000 0.271 68 L C 1.690 178.561 176.870 0.003 0.000 1.008 68 L CA -0.752 54.092 54.840 0.007 0.000 0.818 68 L CB 1.664 43.728 42.059 0.008 0.000 1.296 68 L HN 0.268 nan 8.230 nan 0.000 0.427 69 E N 1.641 121.842 120.200 0.002 0.000 2.076 69 E HA 0.027 4.377 4.350 0.000 0.000 0.190 69 E C 1.313 177.912 176.600 -0.002 0.000 0.979 69 E CA 1.134 57.533 56.400 -0.000 0.000 0.807 69 E CB 0.256 29.956 29.700 0.001 0.000 0.761 69 E HN 0.968 nan 8.360 nan 0.000 0.454 70 G N 0.402 109.201 108.800 -0.000 0.000 2.183 70 G HA2 -0.206 3.754 3.960 0.000 0.000 0.168 70 G HA3 -0.206 3.754 3.960 0.000 0.000 0.168 70 G C 0.907 175.807 174.900 0.000 0.000 1.008 70 G CA 0.734 45.834 45.100 -0.001 0.000 0.677 70 G HN 0.325 nan 8.290 nan 0.000 0.498 71 T N -1.747 112.808 114.554 0.001 0.000 3.043 71 T HA 0.454 4.804 4.350 0.000 0.000 0.272 71 T C 0.429 175.132 174.700 0.004 0.000 0.990 71 T CA 0.567 62.668 62.100 0.002 0.000 0.897 71 T CB 0.843 69.712 68.868 0.001 0.000 1.111 71 T HN 0.220 nan 8.240 nan 0.000 0.529 72 E N 2.376 122.579 120.200 0.005 0.000 2.383 72 E HA 0.334 4.684 4.350 0.000 0.000 0.264 72 E C 1.388 177.993 176.600 0.009 0.000 1.050 72 E CA 0.371 56.776 56.400 0.008 0.000 0.896 72 E CB 1.070 30.776 29.700 0.010 0.000 0.982 72 E HN 0.405 nan 8.360 nan 0.000 0.424 73 T N -1.315 113.245 114.554 0.011 0.000 3.051 73 T HA 0.408 4.759 4.350 0.000 0.000 0.255 73 T C 0.662 175.373 174.700 0.018 0.000 1.085 73 T CA 0.147 62.255 62.100 0.012 0.000 1.109 73 T CB 0.337 69.212 68.868 0.011 0.000 0.921 73 T HN 0.396 nan 8.240 nan 0.000 0.488 74 A N 1.150 123.982 122.820 0.021 0.000 2.423 74 A HA 0.835 5.155 4.320 0.000 0.000 0.304 74 A C -1.148 176.459 177.584 0.037 0.000 1.104 74 A CA -1.124 50.932 52.037 0.032 0.000 0.757 74 A CB 1.398 20.416 19.000 0.030 0.000 1.313 74 A HN 0.671 nan 8.150 nan 0.000 0.423 75 L N -2.299 118.960 121.223 0.061 0.000 2.479 75 L HA 0.930 5.270 4.340 0.000 0.000 0.255 75 L C -0.570 176.369 176.870 0.115 0.000 1.026 75 L CA -0.422 54.461 54.840 0.071 0.000 0.842 75 L CB 1.558 43.656 42.059 0.065 0.000 1.444 75 L HN 0.421 nan 8.230 nan 0.000 0.409 76 T N 1.371 115.975 114.554 0.083 0.000 2.807 76 T HA 0.773 5.123 4.350 0.000 0.000 0.279 76 T C -1.319 173.419 174.700 0.063 0.000 0.993 76 T CA -0.175 61.942 62.100 0.029 0.000 0.970 76 T CB 0.924 69.754 68.868 -0.065 0.000 0.950 76 T HN 0.745 nan 8.240 nan 0.000 0.441 77 Y N -0.110 120.116 120.300 -0.123 0.000 2.588 77 Y HA 0.707 5.257 4.550 0.000 0.000 0.343 77 Y C -1.486 174.344 175.900 -0.117 0.000 1.065 77 Y CA -2.128 55.887 58.100 -0.142 0.000 1.038 77 Y CB 0.664 39.100 38.460 -0.040 0.000 1.297 77 Y HN 0.549 nan 8.280 nan 0.000 0.467 78 Y N 2.244 122.627 120.300 0.139 0.000 2.402 78 Y HA 0.251 4.801 4.550 0.000 0.000 0.333 78 Y C 1.119 177.098 175.900 0.132 0.000 1.076 78 Y CA -0.212 57.964 58.100 0.127 0.000 1.299 78 Y CB 1.294 39.919 38.460 0.274 0.000 1.197 78 Y HN 0.732 nan 8.280 nan 0.000 0.517 79 K N 0.126 120.657 120.400 0.219 0.000 2.358 79 K HA 0.315 4.635 4.320 0.000 0.000 0.200 79 K C -0.197 176.522 176.600 0.198 0.000 1.030 79 K CA 0.135 56.542 56.287 0.200 0.000 1.097 79 K CB 0.459 33.008 32.500 0.081 0.000 0.862 79 K HN 0.511 nan 8.250 nan 0.000 0.534 80 S N -1.285 114.554 115.700 0.230 0.000 2.636 80 S HA 0.753 5.223 4.470 0.000 0.000 0.268 80 S C -0.298 174.417 174.600 0.191 0.000 1.159 80 S CA -0.365 57.940 58.200 0.175 0.000 0.815 80 S CB 1.425 64.723 63.200 0.163 0.000 1.130 80 S HN 0.635 nan 8.310 nan 0.000 0.471 81 G N -0.274 108.575 108.800 0.081 0.000 2.479 81 G HA2 0.303 4.263 3.960 0.000 0.000 0.686 81 G HA3 0.303 4.263 3.960 0.000 0.000 0.686 81 G C -0.891 174.032 174.900 0.039 0.000 1.295 81 G CA -0.362 44.714 45.100 -0.040 0.000 0.922 81 G HN 1.281 nan 8.290 nan 0.000 0.582 82 T N 1.403 115.890 114.554 -0.112 0.000 2.809 82 T HA 0.635 4.985 4.350 0.000 0.000 0.296 82 T C -0.544 174.107 174.700 -0.082 0.000 1.015 82 T CA -0.092 62.010 62.100 0.004 0.000 0.954 82 T CB 0.439 69.295 68.868 -0.020 0.000 0.950 82 T HN 0.466 nan 8.240 nan 0.000 0.450 83 F N 1.542 121.473 119.950 -0.032 0.000 2.450 83 F HA 0.686 5.213 4.527 -0.000 0.000 0.328 83 F C 0.788 176.597 175.800 0.015 0.000 1.068 83 F CA -1.525 56.425 58.000 -0.082 0.000 1.007 83 F CB 0.815 39.681 39.000 -0.223 0.000 1.251 83 F HN 0.520 nan 8.300 nan 0.000 0.492 84 A N 1.089 123.992 122.820 0.138 0.000 2.347 84 A HA 0.355 4.675 4.320 0.000 0.000 0.287 84 A C 1.032 178.728 177.584 0.186 0.000 1.199 84 A CA -0.280 51.832 52.037 0.125 0.000 0.851 84 A CB -0.256 18.763 19.000 0.031 0.000 1.118 84 A HN 0.903 nan 8.150 nan 0.000 0.525 85 T N 2.334 117.073 114.554 0.308 0.000 2.649 85 T HA -0.226 4.124 4.350 0.000 0.000 0.268 85 T C 1.407 176.311 174.700 0.340 0.000 1.036 85 T CA 2.524 64.868 62.100 0.406 0.000 1.157 85 T CB -0.249 68.885 68.868 0.443 0.000 0.861 85 T HN 0.827 nan 8.240 nan 0.000 0.445 86 E N 1.104 121.427 120.200 0.205 0.000 2.401 86 E HA 0.104 4.454 4.350 0.000 0.000 0.199 86 E C 2.078 178.709 176.600 0.052 0.000 1.023 86 E CA 0.785 57.271 56.400 0.143 0.000 0.859 86 E CB -0.307 29.450 29.700 0.094 0.000 0.780 86 E HN 0.588 nan 8.360 nan 0.000 0.523 87 A N 0.233 123.046 122.820 -0.012 0.000 2.147 87 A HA 0.168 4.489 4.320 0.000 0.000 0.211 87 A C 0.834 178.230 177.584 -0.313 0.000 1.160 87 A CA -0.097 51.860 52.037 -0.133 0.000 0.781 87 A CB 0.040 18.965 19.000 -0.126 0.000 0.842 87 A HN 0.100 nan 8.150 nan 0.000 0.475 88 I N 0.965 121.332 120.570 -0.339 0.000 2.472 88 I HA 0.160 4.330 4.170 0.000 0.000 0.290 88 I C -0.231 175.465 176.117 -0.702 0.000 1.016 88 I CA -0.675 60.231 61.300 -0.656 0.000 1.348 88 I CB 0.682 38.107 38.000 -0.957 0.000 1.417 88 I HN 0.187 nan 8.210 nan 0.000 0.521 89 H N 5.333 124.153 119.070 -0.417 0.000 3.008 89 H HA 0.111 4.667 4.556 0.000 0.000 0.268 89 H C -0.818 174.369 175.328 -0.235 0.000 1.323 89 H CA -0.530 55.382 56.048 -0.226 0.000 1.401 89 H CB -0.303 29.390 29.762 -0.115 0.000 1.556 89 H HN 0.445 nan 8.280 nan 0.000 0.502 90 W N 4.439 125.825 121.300 0.144 0.000 2.202 90 W HA 0.218 4.878 4.660 0.000 0.000 0.332 90 W C -1.446 175.138 176.519 0.109 0.000 1.263 90 W CA -1.675 55.752 57.345 0.137 0.000 1.223 90 W CB 0.113 29.636 29.460 0.106 0.000 1.128 90 W HN 0.416 nan 8.180 nan 0.000 0.573 91 P HA 0.034 nan 4.420 nan 0.000 0.271 91 P C -0.663 176.709 177.300 0.120 0.000 1.216 91 P CA -0.038 63.155 63.100 0.156 0.000 0.776 91 P CB 0.739 32.467 31.700 0.047 0.000 0.881 92 E N 1.026 121.266 120.200 0.066 0.000 2.452 92 E HA -0.004 4.346 4.350 0.000 0.000 0.261 92 E C 0.673 177.277 176.600 0.007 0.000 0.987 92 E CA 0.430 56.856 56.400 0.043 0.000 0.926 92 E CB -0.008 29.704 29.700 0.021 0.000 0.934 92 E HN 0.569 nan 8.360 nan 0.000 0.452 93 S N 1.395 117.098 115.700 0.004 0.000 3.127 93 S HA -0.192 4.279 4.470 0.000 0.000 0.281 93 S C 0.267 174.836 174.600 -0.053 0.000 1.293 93 S CA 0.554 58.738 58.200 -0.027 0.000 1.156 93 S CB -1.210 61.970 63.200 -0.034 0.000 1.389 93 S HN 0.468 nan 8.310 nan 0.000 0.672 94 V N 2.071 121.958 119.914 -0.046 0.000 2.953 94 V HA 0.185 4.305 4.120 0.000 0.000 0.304 94 V C 0.631 176.665 176.094 -0.099 0.000 1.138 94 V CA 0.921 63.170 62.300 -0.085 0.000 1.266 94 V CB 0.644 32.447 31.823 -0.033 0.000 0.923 94 V HN 0.620 nan 8.190 nan 0.000 0.505 95 D N 4.545 124.877 120.400 -0.113 0.000 2.425 95 D HA 0.060 4.700 4.640 0.000 0.000 0.247 95 D C 1.031 177.249 176.300 -0.138 0.000 1.147 95 D CA 0.122 54.041 54.000 -0.135 0.000 0.879 95 D CB 1.007 41.735 40.800 -0.121 0.000 1.179 95 D HN 0.630 nan 8.370 nan 0.000 0.456 96 E N 2.466 122.543 120.200 -0.205 0.000 2.110 96 E HA -0.207 4.143 4.350 0.000 0.000 0.193 96 E C 1.561 178.148 176.600 -0.022 0.000 0.988 96 E CA 1.276 57.586 56.400 -0.151 0.000 0.804 96 E CB -0.274 29.341 29.700 -0.141 0.000 0.745 96 E HN 0.724 nan 8.360 nan 0.000 0.458 97 H N 0.228 119.281 119.070 -0.028 0.000 2.395 97 H HA 0.068 4.624 4.556 0.000 0.000 0.299 97 H C 2.016 177.352 175.328 0.012 0.000 1.070 97 H CA 0.778 56.818 56.048 -0.013 0.000 1.356 97 H CB 0.205 29.963 29.762 -0.005 0.000 1.401 97 H HN 0.012 nan 8.280 nan 0.000 0.524 98 K N 0.910 121.395 120.400 0.142 0.000 2.217 98 K HA -0.091 4.229 4.320 0.000 0.000 0.202 98 K C 2.064 178.809 176.600 0.242 0.000 1.051 98 K CA 0.594 56.994 56.287 0.189 0.000 0.952 98 K CB 0.175 32.780 32.500 0.176 0.000 0.736 98 K HN 0.196 nan 8.250 nan 0.000 0.453 99 K N 1.358 121.817 120.400 0.097 0.000 2.007 99 K HA -0.085 4.235 4.320 0.000 0.000 0.206 99 K C 2.195 178.726 176.600 -0.116 0.000 1.047 99 K CA 1.199 57.398 56.287 -0.146 0.000 0.937 99 K CB -0.131 32.108 32.500 -0.434 0.000 0.718 99 K HN 0.061 nan 8.250 nan 0.000 0.438 100 A N 1.533 124.346 122.820 -0.011 0.000 1.940 100 A HA -0.141 4.179 4.320 0.000 0.000 0.219 100 A C 1.312 178.904 177.584 0.013 0.000 1.176 100 A CA 1.745 53.795 52.037 0.022 0.000 0.631 100 A CB -0.398 18.598 19.000 -0.008 0.000 0.814 100 A HN 0.443 nan 8.150 nan 0.000 0.446 101 N N -0.392 118.328 118.700 0.034 0.000 2.279 101 N HA 0.331 5.071 4.740 0.000 0.000 0.226 101 N C 1.251 176.744 175.510 -0.027 0.000 1.126 101 N CA 0.685 53.750 53.050 0.026 0.000 0.846 101 N CB 0.159 38.669 38.487 0.038 0.000 1.050 101 N HN 0.428 nan 8.380 nan 0.000 0.502 102 A N 0.339 123.063 122.820 -0.161 0.000 1.917 102 A HA -0.135 4.185 4.320 0.000 0.000 0.219 102 A C 1.238 178.405 177.584 -0.695 0.000 1.182 102 A CA 1.323 52.965 52.037 -0.658 0.000 0.633 102 A CB -0.629 17.583 19.000 -1.313 0.000 0.819 102 A HN 0.278 nan 8.150 nan 0.000 0.448 103 F N -0.197 119.717 119.950 -0.061 0.000 2.727 103 F HA 0.482 5.009 4.527 0.000 0.000 0.302 103 F C 1.344 177.146 175.800 0.004 0.000 1.097 103 F CA -0.309 57.665 58.000 -0.044 0.000 1.330 103 F CB -0.255 38.751 39.000 0.009 0.000 1.084 103 F HN 0.168 nan 8.300 nan 0.000 0.578 104 A N 0.941 123.839 122.820 0.130 0.000 2.573 104 A HA 0.369 4.689 4.320 0.000 0.000 0.250 104 A C 1.478 179.115 177.584 0.088 0.000 1.049 104 A CA 1.143 53.239 52.037 0.099 0.000 0.767 104 A CB -0.852 18.184 19.000 0.060 0.000 0.965 104 A HN 0.922 nan 8.150 nan 0.000 0.514 105 G N 1.383 110.236 108.800 0.089 0.000 2.352 105 G HA2 -0.131 3.829 3.960 0.000 0.000 0.204 105 G HA3 -0.131 3.829 3.960 0.000 0.000 0.204 105 G C 0.776 175.730 174.900 0.090 0.000 1.004 105 G CA 0.662 45.808 45.100 0.078 0.000 0.648 105 G HN 2.047 nan 8.290 nan 0.000 0.491 106 S N 0.130 115.902 115.700 0.120 0.000 2.647 106 S HA 0.788 5.258 4.470 0.000 0.000 0.284 106 S C 1.499 176.169 174.600 0.116 0.000 1.134 106 S CA 0.577 58.853 58.200 0.127 0.000 1.027 106 S CB 1.562 64.862 63.200 0.166 0.000 1.180 106 S HN 1.625 nan 8.310 nan 0.000 0.521 107 A N -0.589 122.300 122.820 0.115 0.000 2.275 107 A HA 0.447 4.767 4.320 0.000 0.000 0.212 107 A C 0.617 178.256 177.584 0.093 0.000 1.201 107 A CA -0.272 51.825 52.037 0.100 0.000 0.843 107 A CB -0.737 18.328 19.000 0.108 0.000 0.873 107 A HN 0.639 nan 8.150 nan 0.000 0.492 108 L N 0.398 121.669 121.223 0.081 0.000 2.439 108 L HA 0.576 4.916 4.340 0.000 0.000 0.259 108 L C 0.530 177.422 176.870 0.036 0.000 1.129 108 L CA -0.100 54.729 54.840 -0.018 0.000 0.803 108 L CB 1.538 43.397 42.059 -0.334 0.000 1.161 108 L HN 0.368 nan 8.230 nan 0.000 0.462 109 S N -1.015 114.694 115.700 0.015 0.000 2.627 109 S HA 0.636 5.106 4.470 0.000 0.000 0.268 109 S C -1.327 173.414 174.600 0.235 0.000 1.130 109 S CA -1.047 57.246 58.200 0.154 0.000 0.819 109 S CB 1.771 65.029 63.200 0.096 0.000 1.100 109 S HN 0.880 nan 8.310 nan 0.000 0.465 110 H N -0.891 118.304 119.070 0.209 0.000 3.008 110 H HA 0.965 5.521 4.556 0.000 0.000 0.354 110 H C -0.710 174.722 175.328 0.174 0.000 1.252 110 H CA -0.652 55.532 56.048 0.225 0.000 1.117 110 H CB 1.123 31.103 29.762 0.363 0.000 1.857 110 H HN 1.445 nan 8.280 nan 0.000 0.547 111 A N 0.681 123.649 122.820 0.247 0.000 2.511 111 A HA 0.751 5.072 4.320 0.000 0.000 0.293 111 A C -1.002 176.678 177.584 0.160 0.000 1.098 111 A CA -0.721 51.397 52.037 0.134 0.000 0.643 111 A CB 0.296 19.327 19.000 0.051 0.000 1.302 111 A HN 1.430 nan 8.150 nan 0.000 0.446 112 A N -0.079 122.804 122.820 0.105 0.000 2.531 112 A HA 0.439 4.759 4.320 0.000 0.000 0.236 112 A C 1.342 178.966 177.584 0.067 0.000 1.062 112 A CA 0.494 52.584 52.037 0.088 0.000 0.760 112 A CB -0.341 18.694 19.000 0.059 0.000 0.995 112 A HN 2.038 nan 8.150 nan 0.000 0.501 113 L N 2.776 124.034 121.223 0.059 0.000 2.114 113 L HA -0.180 4.160 4.340 0.000 0.000 0.245 113 L C -1.305 175.579 176.870 0.023 0.000 1.114 113 L CA 3.064 57.925 54.840 0.035 0.000 0.843 113 L CB -1.404 40.671 42.059 0.026 0.000 0.945 113 L HN 0.640 nan 8.230 nan 0.000 0.446 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P CA 0.000 63.112 63.100 0.021 0.000 0.800 114 P CB 0.000 31.710 31.700 0.017 0.000 0.726