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 1raq_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVDQGG ANKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDANIK KNVLWDENNM SEYLTNPXKY IPGTKMAFGG LKKEKDRNDL DATA SEQUENCE ITYLKKACE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 -5 T C 0.000 174.751 174.700 0.085 0.000 1.109 -5 T CA 0.000 62.152 62.100 0.086 0.000 1.349 -5 T CB 0.000 68.952 68.868 0.139 0.000 0.612 -4 E N -0.867 119.402 120.200 0.114 0.000 1.570 -4 E HA 0.217 4.586 4.350 0.033 0.000 0.194 -4 E C -1.208 175.470 176.600 0.130 0.000 0.858 -4 E CA -0.235 56.224 56.400 0.099 0.000 1.097 -4 E CB 0.530 30.284 29.700 0.089 0.000 3.858 -4 E HN 0.439 nan 8.360 nan 0.000 0.680 -3 F N 2.783 122.737 119.950 0.006 0.000 2.399 -3 F HA 0.512 5.056 4.527 0.028 0.000 0.334 -3 F C -0.582 175.212 175.800 -0.009 0.000 1.097 -3 F CA -0.080 57.921 58.000 0.001 0.000 1.076 -3 F CB 0.762 39.762 39.000 -0.000 0.000 1.162 -3 F HN -0.423 nan 8.300 nan 0.000 0.495 -2 K N 5.199 125.018 120.400 -0.969 0.000 2.397 -2 K HA 0.595 4.934 4.320 0.033 0.000 0.253 -2 K C -0.339 175.590 176.600 -1.118 0.000 0.932 -2 K CA -0.824 54.980 56.287 -0.806 0.000 0.795 -2 K CB 1.915 34.194 32.500 -0.369 0.000 1.159 -2 K HN 0.863 nan 8.250 nan 0.000 0.424 2 S N 0.112 115.832 115.700 0.033 0.000 2.452 2 S HA 0.565 5.055 4.470 0.033 0.000 0.284 2 S C 1.321 175.968 174.600 0.078 0.000 1.171 2 S CA 0.706 58.931 58.200 0.042 0.000 1.064 2 S CB 1.114 64.331 63.200 0.029 0.000 0.967 2 S HN 1.625 nan 8.310 nan 0.000 0.484 3 A N 5.777 128.652 122.820 0.091 0.000 2.016 3 A HA 0.070 4.410 4.320 0.033 0.000 0.217 3 A C 2.048 179.715 177.584 0.139 0.000 1.162 3 A CA 0.775 52.910 52.037 0.163 0.000 0.662 3 A CB -0.274 18.818 19.000 0.153 0.000 0.812 3 A HN 0.893 nan 8.150 nan 0.000 0.450 4 K N -0.046 120.397 120.400 0.071 0.000 2.002 4 K HA -0.179 4.160 4.320 0.033 0.000 0.209 4 K C 2.133 178.726 176.600 -0.012 0.000 1.048 4 K CA 1.652 57.956 56.287 0.029 0.000 0.930 4 K CB -0.176 32.336 32.500 0.021 0.000 0.714 4 K HN 0.321 nan 8.250 nan 0.000 0.438 5 K N 0.896 121.301 120.400 0.008 0.000 2.044 5 K HA -0.147 4.192 4.320 0.033 0.000 0.210 5 K C 2.111 178.702 176.600 -0.014 0.000 1.049 5 K CA 1.876 58.164 56.287 0.002 0.000 0.927 5 K CB -0.778 31.735 32.500 0.022 0.000 0.713 5 K HN 0.258 nan 8.250 nan 0.000 0.443 6 G N -0.339 108.474 108.800 0.021 0.000 2.432 6 G HA2 -0.240 3.740 3.960 0.033 0.000 0.219 6 G HA3 -0.240 3.740 3.960 0.033 0.000 0.219 6 G C 1.590 176.327 174.900 -0.272 0.000 1.135 6 G CA 0.969 46.089 45.100 0.033 0.000 0.767 6 G HN 0.456 nan 8.290 nan 0.000 0.550 7 A N 0.855 123.338 122.820 -0.562 0.000 1.902 7 A HA -0.060 4.280 4.320 0.033 0.000 0.217 7 A C 2.648 179.974 177.584 -0.430 0.000 1.181 7 A CA 2.755 54.156 52.037 -1.060 0.000 0.623 7 A CB -1.009 17.666 19.000 -0.541 0.000 0.818 7 A HN 0.546 nan 8.150 nan 0.000 0.443 8 T N -3.123 111.305 114.554 -0.210 0.000 3.023 8 T HA 0.045 4.414 4.350 0.033 0.000 0.266 8 T C 1.639 176.301 174.700 -0.063 0.000 1.093 8 T CA 1.007 63.048 62.100 -0.099 0.000 1.129 8 T CB -0.200 68.634 68.868 -0.057 0.000 0.899 8 T HN 0.056 nan 8.240 nan 0.000 0.491 9 L N 0.336 121.526 121.223 -0.055 0.000 2.056 9 L HA 0.255 4.615 4.340 0.033 0.000 0.207 9 L C 2.149 179.004 176.870 -0.025 0.000 1.078 9 L CA 1.044 55.875 54.840 -0.014 0.000 0.749 9 L CB -1.529 40.544 42.059 0.024 0.000 0.901 9 L HN 0.313 nan 8.230 nan 0.000 0.433 10 F N 0.787 120.637 119.950 -0.166 0.000 2.046 10 F HA -0.294 4.252 4.527 0.031 0.000 0.297 10 F C 2.415 178.149 175.800 -0.110 0.000 1.123 10 F CA 1.866 59.781 58.000 -0.142 0.000 1.199 10 F CB -0.096 38.818 39.000 -0.143 0.000 0.972 10 F HN 0.004 nan 8.300 nan 0.000 0.474 11 K N -0.708 119.706 120.400 0.024 0.000 2.063 11 K HA -0.194 4.146 4.320 0.033 0.000 0.208 11 K C 1.931 178.468 176.600 -0.105 0.000 1.048 11 K CA 2.134 58.404 56.287 -0.028 0.000 0.928 11 K CB -0.783 31.720 32.500 0.004 0.000 0.713 11 K HN 0.477 nan 8.250 nan 0.000 0.442 12 T N -1.685 112.816 114.554 -0.088 0.000 3.081 12 T HA 0.117 4.487 4.350 0.033 0.000 0.255 12 T C 1.594 176.240 174.700 -0.089 0.000 1.113 12 T CA 0.096 62.153 62.100 -0.072 0.000 1.082 12 T CB 0.229 69.076 68.868 -0.034 0.000 0.939 12 T HN 0.061 nan 8.240 nan 0.000 0.506 13 R N -0.949 119.453 120.500 -0.163 0.000 2.507 13 R HA 0.356 4.715 4.340 0.033 0.000 0.230 13 R C 1.277 177.350 176.300 -0.379 0.000 0.897 13 R CA 0.456 56.449 56.100 -0.177 0.000 1.006 13 R CB 0.122 30.348 30.300 -0.124 0.000 1.341 13 R HN 0.414 nan 8.270 nan 0.000 0.604 14 C N -0.065 118.887 119.300 -0.580 0.000 2.937 14 C HA 0.205 4.685 4.460 0.033 0.000 0.426 14 C C 2.166 176.712 174.990 -0.740 0.000 1.321 14 C CA -0.389 58.169 59.018 -0.768 0.000 2.082 14 C CB -0.519 26.438 27.740 -1.306 0.000 2.834 14 C HN 0.231 nan 8.230 nan 0.000 0.593 15 L N 1.985 122.745 121.223 -0.772 0.000 2.127 15 L HA -0.183 4.176 4.340 0.033 0.000 0.211 15 L C 2.664 179.431 176.870 -0.171 0.000 1.089 15 L CA 1.859 56.476 54.840 -0.372 0.000 0.757 15 L CB -0.793 41.163 42.059 -0.172 0.000 0.899 15 L HN 0.467 nan 8.230 nan 0.000 0.434 16 Q N -1.382 118.314 119.800 -0.174 0.000 2.152 16 Q HA -0.255 4.105 4.340 0.033 0.000 0.206 16 Q C 1.530 177.461 176.000 -0.115 0.000 0.985 16 Q CA 2.333 58.072 55.803 -0.108 0.000 0.863 16 Q CB -0.090 28.594 28.738 -0.090 0.000 0.904 16 Q HN 0.668 nan 8.270 nan 0.000 0.422 17 C N -0.301 118.897 119.300 -0.170 0.000 3.491 17 C HA 0.410 4.889 4.460 0.033 0.000 0.298 17 C C 0.003 174.781 174.990 -0.354 0.000 1.424 17 C CA -0.714 58.154 59.018 -0.250 0.000 1.772 17 C CB -0.348 27.191 27.740 -0.336 0.000 2.447 17 C HN 0.414 nan 8.230 nan 0.000 0.670 18 H N 0.325 119.338 119.070 -0.094 0.000 2.895 18 H HA 0.469 5.045 4.556 0.033 0.000 0.373 18 H C -0.443 174.972 175.328 0.145 0.000 1.174 18 H CA 0.199 56.246 56.048 -0.001 0.000 1.144 18 H CB 2.070 31.850 29.762 0.030 0.000 1.793 18 H HN 0.222 nan 8.280 nan 0.000 0.551 19 T N -1.734 112.998 114.554 0.297 0.000 2.950 19 T HA 0.462 4.832 4.350 0.033 0.000 0.288 19 T C 0.914 175.734 174.700 0.199 0.000 1.035 19 T CA -0.457 61.793 62.100 0.250 0.000 1.028 19 T CB 1.420 70.367 68.868 0.130 0.000 1.109 19 T HN 0.386 nan 8.240 nan 0.000 0.514 20 V N -2.372 117.602 119.914 0.099 0.000 3.497 20 V HA 0.288 4.427 4.120 0.033 0.000 0.272 20 V C 0.028 176.206 176.094 0.141 0.000 1.474 20 V CA -0.245 62.048 62.300 -0.013 0.000 1.025 20 V CB -0.721 30.922 31.823 -0.300 0.000 0.820 20 V HN 0.905 nan 8.190 nan 0.000 0.437 21 D N 2.035 122.495 120.400 0.100 0.000 2.399 21 D HA 0.290 4.950 4.640 0.033 0.000 0.241 21 D C 0.292 176.475 176.300 -0.194 0.000 1.133 21 D CA -0.031 53.982 54.000 0.022 0.000 0.890 21 D CB 0.569 41.367 40.800 -0.005 0.000 1.201 21 D HN 0.475 nan 8.370 nan 0.000 0.432 22 Q N 0.824 120.233 119.800 -0.652 0.000 2.289 22 Q HA 0.367 4.726 4.340 0.033 0.000 0.273 22 Q C 1.034 176.865 176.000 -0.280 0.000 1.029 22 Q CA 0.374 55.713 55.803 -0.772 0.000 0.896 22 Q CB 0.441 28.570 28.738 -1.015 0.000 1.182 22 Q HN 0.953 nan 8.270 nan 0.000 0.385 23 G N 2.308 111.015 108.800 -0.156 0.000 2.143 23 G HA2 -0.201 3.778 3.960 0.033 0.000 0.249 23 G HA3 -0.201 3.778 3.960 0.033 0.000 0.249 23 G C 0.343 175.216 174.900 -0.044 0.000 0.981 23 G CA -0.096 44.958 45.100 -0.076 0.000 0.665 23 G HN 1.130 nan 8.290 nan 0.000 0.528 24 G N -0.284 108.493 108.800 -0.039 0.000 2.507 24 G HA2 0.751 4.731 3.960 0.033 0.000 0.271 24 G HA3 0.751 4.731 3.960 0.033 0.000 0.271 24 G C 0.366 175.276 174.900 0.018 0.000 1.189 24 G CA 0.561 45.662 45.100 0.002 0.000 0.859 24 G HN 1.482 nan 8.290 nan 0.000 0.542 25 A N 1.408 124.245 122.820 0.028 0.000 2.293 25 A HA 0.574 4.913 4.320 0.033 0.000 0.302 25 A C 0.423 178.030 177.584 0.038 0.000 1.119 25 A CA -0.811 51.245 52.037 0.031 0.000 0.823 25 A CB 0.521 19.537 19.000 0.026 0.000 1.097 25 A HN 0.656 nan 8.150 nan 0.000 0.491 26 N N 1.260 119.988 118.700 0.047 0.000 2.508 26 N HA 0.254 5.014 4.740 0.033 0.000 0.264 26 N C 0.161 175.701 175.510 0.050 0.000 1.216 26 N CA 0.204 53.288 53.050 0.056 0.000 0.943 26 N CB 1.126 39.698 38.487 0.142 0.000 1.113 26 N HN 0.638 nan 8.380 nan 0.000 0.447 27 K N 0.355 120.767 120.400 0.019 0.000 2.328 27 K HA 0.302 4.642 4.320 0.033 0.000 0.305 27 K C 1.419 178.029 176.600 0.017 0.000 0.963 27 K CA -0.605 55.683 56.287 0.003 0.000 0.930 27 K CB -0.368 32.112 32.500 -0.033 0.000 3.478 27 K HN -0.014 nan 8.250 nan 0.000 1.191 28 V N 1.627 121.514 119.914 -0.045 0.000 2.287 28 V HA -0.137 4.003 4.120 0.033 0.000 0.248 28 V C 1.260 177.351 176.094 -0.004 0.000 1.053 28 V CA 2.019 64.305 62.300 -0.024 0.000 1.027 28 V CB -0.514 31.266 31.823 -0.072 0.000 0.646 28 V HN 0.690 nan 8.190 nan 0.000 0.447 29 G N -0.072 108.532 108.800 -0.326 0.000 2.461 29 G HA2 0.571 4.550 3.960 0.033 0.000 0.329 29 G HA3 0.571 4.550 3.960 0.033 0.000 0.329 29 G C -2.866 171.668 174.900 -0.609 0.000 1.170 29 G CA -1.208 43.500 45.100 -0.653 0.000 0.935 29 G HN 0.193 nan 8.290 nan 0.000 0.492 30 P HA 0.052 nan 4.420 nan 0.000 0.274 30 P C -0.258 177.009 177.300 -0.055 0.000 1.237 30 P CA -0.657 62.092 63.100 -0.585 0.000 0.793 30 P CB 0.891 32.134 31.700 -0.760 0.000 0.977 31 N N 2.011 120.695 118.700 -0.027 0.000 2.492 31 N HA 0.002 4.761 4.740 0.033 0.000 0.262 31 N C 0.558 176.071 175.510 0.004 0.000 1.202 31 N CA 0.054 53.129 53.050 0.043 0.000 0.926 31 N CB 0.334 38.848 38.487 0.046 0.000 1.078 31 N HN 0.334 nan 8.380 nan 0.000 0.454 32 L N 1.953 123.158 121.223 -0.030 0.000 2.592 32 L HA 0.086 4.446 4.340 0.033 0.000 0.227 32 L C 0.635 177.417 176.870 -0.146 0.000 1.127 32 L CA -0.280 54.462 54.840 -0.165 0.000 0.884 32 L CB -0.630 41.259 42.059 -0.283 0.000 1.065 32 L HN 0.614 nan 8.230 nan 0.000 0.457 33 H N 0.893 119.893 119.070 -0.118 0.000 3.125 33 H HA 0.162 4.738 4.556 0.034 0.000 0.310 33 H C 1.230 176.509 175.328 -0.081 0.000 0.980 33 H CA 1.093 57.083 56.048 -0.097 0.000 1.422 33 H CB 0.454 30.179 29.762 -0.061 0.000 1.432 33 H HN 0.288 nan 8.280 nan 0.000 0.577 34 G N 4.341 113.011 108.800 -0.217 0.000 2.176 34 G HA2 -0.329 3.651 3.960 0.033 0.000 0.252 34 G HA3 -0.329 3.651 3.960 0.033 0.000 0.252 34 G C 1.098 175.929 174.900 -0.115 0.000 1.024 34 G CA 0.456 45.488 45.100 -0.114 0.000 0.755 34 G HN 0.635 nan 8.290 nan 0.000 0.507 35 I N -0.251 120.169 120.570 -0.251 0.000 2.394 35 I HA 0.233 4.422 4.170 0.033 0.000 0.251 35 I C 1.183 177.120 176.117 -0.300 0.000 1.136 35 I CA -0.420 60.673 61.300 -0.346 0.000 1.425 35 I CB -0.384 37.244 38.000 -0.619 0.000 1.079 35 I HN 0.176 nan 8.210 nan 0.000 0.425 36 F N 1.468 121.361 119.950 -0.095 0.000 2.543 36 F HA 0.426 4.970 4.527 0.029 0.000 0.375 36 F C 1.679 177.457 175.800 -0.037 0.000 1.075 36 F CA 0.446 58.411 58.000 -0.057 0.000 1.225 36 F CB -0.021 38.913 39.000 -0.110 0.000 1.099 36 F HN 0.226 nan 8.300 nan 0.000 0.561 37 G N 2.206 111.108 108.800 0.170 0.000 2.179 37 G HA2 -0.297 3.683 3.960 0.033 0.000 0.260 37 G HA3 -0.297 3.683 3.960 0.033 0.000 0.260 37 G C 0.405 175.283 174.900 -0.036 0.000 0.977 37 G CA -0.033 45.091 45.100 0.041 0.000 0.641 37 G HN 0.678 nan 8.290 nan 0.000 0.533 38 R N -0.133 120.370 120.500 0.004 0.000 2.643 38 R HA 0.642 5.002 4.340 0.033 0.000 0.272 38 R C 0.173 176.446 176.300 -0.046 0.000 0.995 38 R CA -0.667 55.436 56.100 0.005 0.000 1.032 38 R CB 0.629 30.970 30.300 0.069 0.000 1.126 38 R HN 0.409 nan 8.270 nan 0.000 0.505 39 H N -0.655 118.424 119.070 0.015 0.000 2.499 39 H HA 0.183 4.757 4.556 0.030 0.000 0.352 39 H C -0.022 175.282 175.328 -0.040 0.000 1.237 39 H CA -0.101 55.882 56.048 -0.109 0.000 1.343 39 H CB 1.206 30.883 29.762 -0.142 0.000 1.578 39 H HN 0.639 nan 8.280 nan 0.000 0.577 40 S N -0.089 115.585 115.700 -0.045 0.000 2.585 40 S HA 0.321 4.811 4.470 0.033 0.000 0.273 40 S C 1.166 175.653 174.600 -0.188 0.000 1.339 40 S CA -0.176 58.053 58.200 0.049 0.000 1.028 40 S CB 0.490 63.652 63.200 -0.063 0.000 0.906 40 S HN 1.210 nan 8.310 nan 0.000 0.528 41 G N 1.634 110.098 108.800 -0.561 0.000 2.221 41 G HA2 -0.200 3.779 3.960 0.033 0.000 0.265 41 G HA3 -0.200 3.779 3.960 0.033 0.000 0.265 41 G C 0.262 174.790 174.900 -0.619 0.000 1.041 41 G CA 0.377 44.626 45.100 -1.418 0.000 0.807 41 G HN 0.787 nan 8.290 nan 0.000 0.502 42 Q N -1.276 118.435 119.800 -0.149 0.000 2.149 42 Q HA 0.509 4.868 4.340 0.033 0.000 0.221 42 Q C 1.008 177.125 176.000 0.195 0.000 0.807 42 Q CA 0.372 56.210 55.803 0.058 0.000 1.000 42 Q CB 1.071 29.837 28.738 0.047 0.000 1.157 42 Q HN 1.044 nan 8.270 nan 0.000 0.487 43 A N 1.912 124.948 122.820 0.361 0.000 2.492 43 A HA 0.072 4.412 4.320 0.033 0.000 0.254 43 A C 0.450 178.207 177.584 0.288 0.000 1.091 43 A CA -0.001 52.212 52.037 0.292 0.000 0.768 43 A CB 0.267 19.416 19.000 0.248 0.000 1.028 43 A HN 0.037 nan 8.150 nan 0.000 0.498 44 E N 1.229 121.537 120.200 0.179 0.000 2.417 44 E HA 0.244 4.614 4.350 0.033 0.000 0.261 44 E C 1.327 178.012 176.600 0.142 0.000 1.000 44 E CA 1.524 58.008 56.400 0.140 0.000 0.919 44 E CB 0.608 30.364 29.700 0.094 0.000 0.955 44 E HN 1.353 nan 8.360 nan 0.000 0.455 45 G N 3.518 112.396 108.800 0.130 0.000 2.162 45 G HA2 -0.334 3.646 3.960 0.033 0.000 0.260 45 G HA3 -0.334 3.646 3.960 0.033 0.000 0.260 45 G C -0.144 174.824 174.900 0.114 0.000 0.976 45 G CA 0.704 45.864 45.100 0.100 0.000 0.655 45 G HN 0.543 nan 8.290 nan 0.000 0.533 46 Y N 0.920 121.233 120.300 0.021 0.000 2.360 46 Y HA 0.641 5.210 4.550 0.033 0.000 0.337 46 Y C 0.509 176.364 175.900 -0.076 0.000 1.039 46 Y CA -0.515 57.524 58.100 -0.101 0.000 1.109 46 Y CB 2.042 40.326 38.460 -0.294 0.000 1.201 46 Y HN 0.145 nan 8.280 nan 0.000 0.458 47 S N 6.478 121.647 115.700 -0.883 0.000 3.483 47 S HA 0.293 4.782 4.470 0.033 0.000 0.274 47 S C -0.921 173.407 174.600 -0.453 0.000 1.289 47 S CA -0.338 57.555 58.200 -0.511 0.000 0.938 47 S CB -1.076 61.891 63.200 -0.388 0.000 1.453 47 S HN 0.591 nan 8.310 nan 0.000 0.494 48 Y N 2.157 122.458 120.300 0.002 0.000 2.299 48 Y HA 0.244 4.814 4.550 0.033 0.000 0.335 48 Y C 1.752 177.704 175.900 0.087 0.000 1.287 48 Y CA -0.219 57.997 58.100 0.193 0.000 1.424 48 Y CB 0.423 39.029 38.460 0.244 0.000 1.326 48 Y HN 0.511 nan 8.280 nan 0.000 0.567 49 T N -2.623 112.114 114.554 0.306 0.000 2.849 49 T HA 0.097 4.467 4.350 0.033 0.000 0.284 49 T C 0.511 175.306 174.700 0.158 0.000 1.004 49 T CA -0.665 61.542 62.100 0.179 0.000 1.021 49 T CB 0.849 69.814 68.868 0.160 0.000 1.013 49 T HN 0.553 nan 8.240 nan 0.000 0.527 50 D N 1.048 121.505 120.400 0.096 0.000 2.123 50 D HA -0.043 4.617 4.640 0.033 0.000 0.196 50 D C 2.375 178.707 176.300 0.052 0.000 0.992 50 D CA 1.856 55.892 54.000 0.060 0.000 0.833 50 D CB -0.856 39.967 40.800 0.038 0.000 0.954 50 D HN 0.756 nan 8.370 nan 0.000 0.455 51 A N 1.288 124.149 122.820 0.068 0.000 1.869 51 A HA -0.326 4.014 4.320 0.033 0.000 0.218 51 A C 2.052 179.667 177.584 0.051 0.000 1.203 51 A CA 2.202 54.274 52.037 0.058 0.000 0.638 51 A CB -1.002 18.049 19.000 0.084 0.000 0.831 51 A HN 0.297 nan 8.150 nan 0.000 0.450 52 N N 0.263 119.030 118.700 0.112 0.000 2.007 52 N HA -0.181 4.579 4.740 0.033 0.000 0.197 52 N C 1.824 177.320 175.510 -0.023 0.000 1.050 52 N CA 2.230 55.344 53.050 0.106 0.000 0.856 52 N CB -0.421 38.222 38.487 0.261 0.000 1.050 52 N HN 0.529 nan 8.380 nan 0.000 0.423 53 I N 1.266 121.809 120.570 -0.045 0.000 2.143 53 I HA -0.316 3.873 4.170 0.033 0.000 0.245 53 I C 2.327 178.384 176.117 -0.101 0.000 1.068 53 I CA 1.490 62.721 61.300 -0.114 0.000 1.326 53 I CB -0.188 37.779 38.000 -0.057 0.000 1.028 53 I HN 0.254 nan 8.210 nan 0.000 0.412 54 K N 0.177 120.538 120.400 -0.065 0.000 2.217 54 K HA -0.191 4.149 4.320 0.033 0.000 0.202 54 K C 2.061 178.601 176.600 -0.100 0.000 1.051 54 K CA 0.783 57.026 56.287 -0.073 0.000 0.952 54 K CB -0.147 32.326 32.500 -0.045 0.000 0.736 54 K HN 0.055 nan 8.250 nan 0.000 0.453 55 K N 1.894 122.229 120.400 -0.109 0.000 2.152 55 K HA -0.166 4.173 4.320 0.033 0.000 0.206 55 K C 0.538 177.025 176.600 -0.190 0.000 1.048 55 K CA 0.877 57.068 56.287 -0.161 0.000 0.933 55 K CB -0.471 31.925 32.500 -0.173 0.000 0.721 55 K HN 0.193 nan 8.250 nan 0.000 0.447 56 N N 0.218 118.810 118.700 -0.180 0.000 2.708 56 N HA -0.179 4.581 4.740 0.033 0.000 0.251 56 N C -1.201 174.223 175.510 -0.143 0.000 1.017 56 N CA 0.344 53.288 53.050 -0.176 0.000 0.742 56 N CB -0.665 37.701 38.487 -0.202 0.000 0.943 56 N HN -0.007 nan 8.380 nan 0.000 0.539 57 V N 1.443 121.156 119.914 -0.335 0.000 2.655 57 V HA 0.080 4.220 4.120 0.033 0.000 0.300 57 V C 0.972 176.745 176.094 -0.535 0.000 1.044 57 V CA -0.032 61.952 62.300 -0.527 0.000 1.095 57 V CB 1.404 32.551 31.823 -1.126 0.000 0.952 57 V HN 0.247 nan 8.190 nan 0.000 0.485 58 L N 5.218 126.210 121.223 -0.385 0.000 2.264 58 L HA 0.429 4.788 4.340 0.033 0.000 0.289 58 L C -0.660 176.029 176.870 -0.301 0.000 1.044 58 L CA -0.146 54.407 54.840 -0.479 0.000 0.807 58 L CB 0.548 42.305 42.059 -0.503 0.000 1.192 58 L HN 0.684 nan 8.230 nan 0.000 0.425 59 W N 5.380 126.588 121.300 -0.153 0.000 2.481 59 W HA 0.298 4.980 4.660 0.036 0.000 0.320 59 W C -0.023 176.532 176.519 0.060 0.000 1.209 59 W CA -0.618 56.670 57.345 -0.096 0.000 1.400 59 W CB 0.365 29.689 29.460 -0.226 0.000 1.361 59 W HN 0.566 nan 8.180 nan 0.000 0.456 60 D N -0.216 120.408 120.400 0.375 0.000 2.585 60 D HA 0.310 4.969 4.640 0.033 0.000 0.254 60 D C 0.642 177.108 176.300 0.277 0.000 1.067 60 D CA -0.651 53.527 54.000 0.296 0.000 1.090 60 D CB 1.032 41.892 40.800 0.099 0.000 1.408 60 D HN 0.144 nan 8.370 nan 0.000 0.554 61 E N -0.191 119.969 120.200 -0.067 0.000 2.110 61 E HA -0.121 4.249 4.350 0.033 0.000 0.193 61 E C 1.176 177.643 176.600 -0.221 0.000 0.988 61 E CA 1.313 57.492 56.400 -0.369 0.000 0.804 61 E CB -0.391 28.748 29.700 -0.935 0.000 0.745 61 E HN 0.402 nan 8.360 nan 0.000 0.458 62 N N 0.346 119.014 118.700 -0.054 0.000 2.135 62 N HA -0.080 4.680 4.740 0.033 0.000 0.186 62 N C 1.402 176.947 175.510 0.059 0.000 1.027 62 N CA 0.904 53.976 53.050 0.037 0.000 0.849 62 N CB -0.289 38.237 38.487 0.066 0.000 1.002 62 N HN 0.065 nan 8.380 nan 0.000 0.425 63 N N 0.404 119.159 118.700 0.091 0.000 2.069 63 N HA -0.154 4.606 4.740 0.033 0.000 0.191 63 N C 1.614 177.203 175.510 0.131 0.000 1.031 63 N CA 0.847 53.960 53.050 0.105 0.000 0.852 63 N CB -0.305 38.282 38.487 0.167 0.000 1.018 63 N HN 0.215 nan 8.380 nan 0.000 0.423 64 M N 0.243 119.995 119.600 0.253 0.000 2.213 64 M HA -0.052 4.447 4.480 0.033 0.000 0.263 64 M C 2.126 178.498 176.300 0.119 0.000 1.062 64 M CA 1.236 56.669 55.300 0.222 0.000 1.105 64 M CB -0.478 32.237 32.600 0.193 0.000 1.385 64 M HN 0.021 nan 8.290 nan 0.000 0.417 65 S N -0.587 115.150 115.700 0.062 0.000 2.371 65 S HA -0.131 4.359 4.470 0.033 0.000 0.224 65 S C 1.909 176.528 174.600 0.032 0.000 1.029 65 S CA 1.424 59.660 58.200 0.061 0.000 0.978 65 S CB -0.397 62.859 63.200 0.094 0.000 0.833 65 S HN 0.601 nan 8.310 nan 0.000 0.466 66 E N 0.726 120.910 120.200 -0.026 0.000 2.058 66 E HA -0.183 4.186 4.350 0.033 0.000 0.194 66 E C 1.762 178.248 176.600 -0.191 0.000 0.997 66 E CA 1.800 58.136 56.400 -0.107 0.000 0.801 66 E CB -0.939 28.657 29.700 -0.174 0.000 0.746 66 E HN 0.759 nan 8.360 nan 0.000 0.450 67 Y N 0.528 120.541 120.300 -0.478 0.000 2.128 67 Y HA -0.163 4.403 4.550 0.027 0.000 0.284 67 Y C 2.081 177.989 175.900 0.014 0.000 1.154 67 Y CA 1.802 59.736 58.100 -0.276 0.000 1.149 67 Y CB -0.119 38.332 38.460 -0.014 0.000 0.976 67 Y HN 0.039 nan 8.280 nan 0.000 0.505 68 L N -0.539 120.661 121.223 -0.038 0.000 2.265 68 L HA -0.205 4.154 4.340 0.033 0.000 0.215 68 L C 2.200 179.088 176.870 0.031 0.000 1.117 68 L CA 1.437 56.262 54.840 -0.025 0.000 0.782 68 L CB -0.795 41.292 42.059 0.047 0.000 0.914 68 L HN 0.273 nan 8.230 nan 0.000 0.441 69 T N -0.870 113.689 114.554 0.009 0.000 2.746 69 T HA -0.131 4.239 4.350 0.033 0.000 0.267 69 T C 0.988 175.680 174.700 -0.014 0.000 1.039 69 T CA 1.151 63.261 62.100 0.016 0.000 1.142 69 T CB -0.100 68.785 68.868 0.028 0.000 0.866 69 T HN 0.182 nan 8.240 nan 0.000 0.444 70 N N 0.745 119.430 118.700 -0.025 0.000 3.321 70 N HA 0.185 4.945 4.740 0.033 0.000 0.217 70 N C -3.292 172.224 175.510 0.010 0.000 1.405 70 N CA -0.871 52.162 53.050 -0.028 0.000 0.799 70 N CB 1.303 39.795 38.487 0.010 0.000 1.619 70 N HN -0.041 nan 8.380 nan 0.000 0.648 74 Y N 1.391 121.780 120.300 0.148 0.000 2.220 74 Y HA 0.377 4.936 4.550 0.016 0.000 0.291 74 Y C 0.275 176.293 175.900 0.198 0.000 1.129 74 Y CA 1.557 59.780 58.100 0.205 0.000 1.161 74 Y CB 0.535 39.204 38.460 0.349 0.000 0.997 74 Y HN 0.022 nan 8.280 nan 0.000 0.522 75 I N 2.162 122.897 120.570 0.275 0.000 2.750 75 I HA 0.276 4.466 4.170 0.033 0.000 0.279 75 I C -2.631 173.576 176.117 0.150 0.000 1.206 75 I CA -2.026 59.368 61.300 0.157 0.000 1.101 75 I CB 0.957 39.115 38.000 0.264 0.000 1.431 75 I HN -0.083 nan 8.210 nan 0.000 0.551 76 P HA 0.078 nan 4.420 nan 0.000 0.260 76 P C 1.060 178.404 177.300 0.074 0.000 1.185 76 P CA 0.945 64.089 63.100 0.073 0.000 0.763 76 P CB 0.661 32.385 31.700 0.040 0.000 0.776 77 G N 1.645 110.496 108.800 0.085 0.000 2.238 77 G HA2 -0.222 3.758 3.960 0.033 0.000 0.217 77 G HA3 -0.222 3.758 3.960 0.033 0.000 0.217 77 G C 0.542 175.512 174.900 0.116 0.000 0.996 77 G CA 0.068 45.218 45.100 0.084 0.000 0.632 77 G HN 0.739 nan 8.290 nan 0.000 0.503 78 T N 1.189 115.837 114.554 0.157 0.000 2.940 78 T HA 0.404 4.773 4.350 0.033 0.000 0.309 78 T C 1.741 176.549 174.700 0.180 0.000 1.056 78 T CA 1.154 63.380 62.100 0.210 0.000 1.137 78 T CB 0.585 69.638 68.868 0.309 0.000 0.976 78 T HN 0.617 nan 8.240 nan 0.000 0.547 79 K N 4.282 124.793 120.400 0.185 0.000 2.404 79 K HA 0.146 4.486 4.320 0.033 0.000 0.194 79 K C 1.022 177.713 176.600 0.152 0.000 1.023 79 K CA -0.135 56.240 56.287 0.146 0.000 1.094 79 K CB -0.042 32.532 32.500 0.123 0.000 0.841 79 K HN 0.620 nan 8.250 nan 0.000 0.523 80 M N 2.239 121.961 119.600 0.202 0.000 2.356 80 M HA 0.076 4.576 4.480 0.033 0.000 0.348 80 M C -0.298 176.103 176.300 0.168 0.000 1.595 80 M CA 0.184 55.603 55.300 0.198 0.000 1.095 80 M CB 0.788 33.560 32.600 0.286 0.000 1.963 80 M HN 0.234 nan 8.290 nan 0.000 0.459 81 A N 6.818 129.720 122.820 0.137 0.000 3.168 81 A HA 0.339 4.678 4.320 0.033 0.000 0.260 81 A C -0.945 176.727 177.584 0.147 0.000 1.598 81 A CA -0.424 51.677 52.037 0.106 0.000 1.285 81 A CB -0.678 18.364 19.000 0.069 0.000 1.149 81 A HN 0.837 nan 8.150 nan 0.000 0.630 82 F N 0.364 120.310 119.950 -0.006 0.000 2.499 82 F HA 0.533 5.079 4.527 0.030 0.000 0.333 82 F C 1.073 176.846 175.800 -0.045 0.000 1.138 82 F CA -0.318 57.663 58.000 -0.031 0.000 0.945 82 F CB 1.523 40.499 39.000 -0.040 0.000 1.181 82 F HN 0.256 nan 8.300 nan 0.000 0.435 83 G N 3.036 111.395 108.800 -0.735 0.000 2.443 83 G HA2 0.334 4.313 3.960 0.033 0.000 0.219 83 G HA3 0.334 4.313 3.960 0.033 0.000 0.219 83 G C 0.601 175.115 174.900 -0.643 0.000 1.131 83 G CA 0.605 45.377 45.100 -0.547 0.000 0.775 83 G HN 1.453 nan 8.290 nan 0.000 0.547 84 G N -1.630 106.449 108.800 -1.201 0.000 2.428 84 G HA2 0.078 4.057 3.960 0.033 0.000 0.681 84 G HA3 0.078 4.057 3.960 0.033 0.000 0.681 84 G C -1.170 173.631 174.900 -0.164 0.000 1.340 84 G CA -0.788 44.095 45.100 -0.362 0.000 0.915 84 G HN 0.509 nan 8.290 nan 0.000 0.645 85 L N 1.070 122.355 121.223 0.103 0.000 2.295 85 L HA 0.397 4.757 4.340 0.033 0.000 0.281 85 L C 1.365 178.269 176.870 0.057 0.000 1.018 85 L CA -0.892 54.020 54.840 0.120 0.000 0.841 85 L CB 1.348 43.530 42.059 0.204 0.000 1.218 85 L HN 0.805 nan 8.230 nan 0.000 0.424 86 K N 1.736 122.151 120.400 0.024 0.000 2.155 86 K HA 0.004 4.343 4.320 0.033 0.000 0.203 86 K C 0.100 176.718 176.600 0.031 0.000 1.052 86 K CA 0.830 57.127 56.287 0.017 0.000 0.948 86 K CB -0.017 32.484 32.500 0.001 0.000 0.728 86 K HN 0.326 nan 8.250 nan 0.000 0.448 87 K N 1.916 122.338 120.400 0.037 0.000 2.297 87 K HA 0.030 4.370 4.320 0.033 0.000 0.286 87 K C 0.621 177.253 176.600 0.054 0.000 1.053 87 K CA -0.131 56.179 56.287 0.039 0.000 0.940 87 K CB 1.256 33.777 32.500 0.034 0.000 1.019 87 K HN 0.143 nan 8.250 nan 0.000 0.475 88 E N 4.202 124.433 120.200 0.052 0.000 2.153 88 E HA -0.263 4.107 4.350 0.033 0.000 0.194 88 E C 1.352 177.993 176.600 0.068 0.000 0.988 88 E CA 1.560 58.000 56.400 0.067 0.000 0.811 88 E CB 0.249 29.982 29.700 0.055 0.000 0.746 88 E HN 0.580 nan 8.360 nan 0.000 0.466 89 K N 0.244 120.672 120.400 0.048 0.000 2.057 89 K HA -0.168 4.172 4.320 0.033 0.000 0.207 89 K C 1.650 178.286 176.600 0.061 0.000 1.049 89 K CA 1.716 58.027 56.287 0.041 0.000 0.931 89 K CB -0.128 32.386 32.500 0.023 0.000 0.714 89 K HN -0.033 nan 8.250 nan 0.000 0.440 90 D N 1.150 121.588 120.400 0.065 0.000 2.117 90 D HA -0.105 4.555 4.640 0.033 0.000 0.197 90 D C 2.124 178.487 176.300 0.106 0.000 0.987 90 D CA 1.186 55.232 54.000 0.076 0.000 0.829 90 D CB -0.110 40.734 40.800 0.073 0.000 0.961 90 D HN 0.314 nan 8.370 nan 0.000 0.460 91 R N 0.513 121.083 120.500 0.117 0.000 2.081 91 R HA -0.065 4.294 4.340 0.033 0.000 0.235 91 R C 1.957 178.385 176.300 0.215 0.000 1.131 91 R CA 0.839 57.026 56.100 0.146 0.000 0.960 91 R CB -0.245 30.137 30.300 0.136 0.000 0.856 91 R HN 0.164 nan 8.270 nan 0.000 0.436 92 N N 0.932 119.770 118.700 0.230 0.000 2.084 92 N HA -0.145 4.615 4.740 0.033 0.000 0.190 92 N C 1.254 176.942 175.510 0.297 0.000 1.030 92 N CA 1.429 54.680 53.050 0.335 0.000 0.849 92 N CB -0.405 38.131 38.487 0.081 0.000 1.012 92 N HN 0.189 nan 8.380 nan 0.000 0.423 93 D N 0.845 121.344 120.400 0.166 0.000 2.087 93 D HA -0.134 4.525 4.640 0.033 0.000 0.192 93 D C 2.113 178.527 176.300 0.189 0.000 0.993 93 D CA 0.524 54.610 54.000 0.143 0.000 0.828 93 D CB -0.627 40.228 40.800 0.090 0.000 0.968 93 D HN 0.101 nan 8.370 nan 0.000 0.448 94 L N 0.984 122.313 121.223 0.177 0.000 1.990 94 L HA -0.152 4.208 4.340 0.033 0.000 0.213 94 L C 2.242 179.244 176.870 0.219 0.000 1.072 94 L CA 1.464 56.426 54.840 0.203 0.000 0.755 94 L CB -0.552 41.602 42.059 0.159 0.000 0.889 94 L HN 0.022 nan 8.230 nan 0.000 0.432 95 I N -1.186 119.491 120.570 0.179 0.000 2.454 95 I HA -0.293 3.897 4.170 0.033 0.000 0.254 95 I C 2.112 178.268 176.117 0.066 0.000 1.156 95 I CA 1.453 62.799 61.300 0.077 0.000 1.433 95 I CB -0.606 37.315 38.000 -0.131 0.000 1.082 95 I HN 0.320 nan 8.210 nan 0.000 0.432 96 T N -0.239 114.447 114.554 0.221 0.000 2.777 96 T HA -0.224 4.146 4.350 0.033 0.000 0.266 96 T C 1.755 176.500 174.700 0.074 0.000 1.040 96 T CA 1.358 63.571 62.100 0.187 0.000 1.141 96 T CB -0.363 68.623 68.868 0.195 0.000 0.868 96 T HN 0.376 nan 8.240 nan 0.000 0.444 97 Y N 1.745 122.061 120.300 0.025 0.000 2.145 97 Y HA -0.028 4.541 4.550 0.032 0.000 0.286 97 Y C 1.977 177.841 175.900 -0.061 0.000 1.145 97 Y CA 1.085 59.173 58.100 -0.020 0.000 1.148 97 Y CB -0.534 37.919 38.460 -0.012 0.000 0.981 97 Y HN 0.103 nan 8.280 nan 0.000 0.507 98 L N 0.534 121.656 121.223 -0.169 0.000 2.017 98 L HA -0.242 4.118 4.340 0.033 0.000 0.208 98 L C 2.723 179.554 176.870 -0.064 0.000 1.073 98 L CA 1.771 56.499 54.840 -0.186 0.000 0.745 98 L CB -0.738 41.351 42.059 0.051 0.000 0.894 98 L HN 0.169 nan 8.230 nan 0.000 0.432 99 K N 1.498 121.848 120.400 -0.085 0.000 2.059 99 K HA -0.302 4.038 4.320 0.033 0.000 0.212 99 K C 2.148 178.614 176.600 -0.223 0.000 1.050 99 K CA 2.566 58.658 56.287 -0.324 0.000 0.927 99 K CB -0.066 32.227 32.500 -0.345 0.000 0.714 99 K HN 0.295 nan 8.250 nan 0.000 0.447 100 K N -0.184 120.075 120.400 -0.235 0.000 2.007 100 K HA 0.007 4.347 4.320 0.033 0.000 0.206 100 K C 1.957 178.379 176.600 -0.297 0.000 1.047 100 K CA 1.502 57.652 56.287 -0.228 0.000 0.937 100 K CB -0.454 31.939 32.500 -0.179 0.000 0.718 100 K HN 0.105 nan 8.250 nan 0.000 0.438 101 A N 0.390 122.910 122.820 -0.500 0.000 1.970 101 A HA 0.008 4.348 4.320 0.033 0.000 0.216 101 A C 2.051 179.418 177.584 -0.362 0.000 1.170 101 A CA 1.076 52.832 52.037 -0.468 0.000 0.645 101 A CB -0.746 17.774 19.000 -0.800 0.000 0.816 101 A HN 0.558 nan 8.150 nan 0.000 0.447 102 C N 0.317 119.370 119.300 -0.412 0.000 2.539 102 C HA 0.215 4.694 4.460 0.033 0.000 0.271 102 C C 1.128 175.644 174.990 -0.790 0.000 1.412 102 C CA -0.060 58.610 59.018 -0.580 0.000 1.729 102 C CB -1.659 25.889 27.740 -0.321 0.000 1.739 102 C HN 0.616 nan 8.230 nan 0.000 0.570 103 E N 0.000 119.913 120.200 -0.478 0.000 2.725 103 E HA 0.000 4.370 4.350 0.033 0.000 0.291 103 E CA 0.000 56.241 56.400 -0.265 0.000 0.976 103 E CB 0.000 29.622 29.700 -0.131 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440