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 3nh7_1_A DATA FIRST_RESID 34 DATA SEQUENCE PFLKcYcSGH cPDDAINNTc ITNGHcFAII EEDDQGETTL ASGcMKYEGS DATA SEQUENCE DFQcKDSPKA QLRRTIEccR TNLcNQYLQP TLPPV 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 34 P HA 0.000 nan 4.420 nan 0.000 0.216 34 P C 0.000 177.354 177.300 0.091 0.000 1.155 34 P CA 0.000 63.043 63.100 -0.096 0.000 0.800 34 P CB 0.000 31.706 31.700 0.010 0.000 0.726 35 F N -0.337 119.596 119.950 -0.030 0.000 3.110 35 F HA 0.410 4.937 4.527 0.001 0.000 0.342 35 F C -1.201 174.583 175.800 -0.027 0.000 1.251 35 F CA -0.648 57.333 58.000 -0.031 0.000 0.987 35 F CB 0.603 39.576 39.000 -0.045 0.000 1.472 35 F HN 0.119 nan 8.300 nan 0.000 0.501 36 L N 3.034 124.408 121.223 0.251 0.000 2.346 36 L HA 0.574 4.914 4.340 0.001 0.000 0.276 36 L C -0.933 175.963 176.870 0.044 0.000 1.006 36 L CA -0.594 54.237 54.840 -0.015 0.000 0.817 36 L CB 2.352 44.383 42.059 -0.046 0.000 1.272 36 L HN 0.138 nan 8.230 nan 0.000 0.421 37 K N 3.152 123.558 120.400 0.010 0.000 2.235 37 K HA 0.512 4.833 4.320 0.001 0.000 0.266 37 K C -1.384 175.241 176.600 0.042 0.000 0.980 37 K CA -0.501 55.804 56.287 0.030 0.000 0.849 37 K CB 1.461 33.977 32.500 0.026 0.000 1.098 37 K HN 0.589 nan 8.250 nan 0.000 0.445 38 c N 2.508 121.136 118.600 0.047 0.000 2.614 38 c HA 0.364 4.934 4.570 0.001 0.000 0.320 38 c C -0.427 173.706 174.090 0.073 0.000 1.200 38 c CA -1.270 55.096 56.329 0.061 0.000 1.700 38 c CB 0.342 42.870 42.510 0.031 0.000 2.275 38 c HN 0.717 nan 8.230 nan 0.000 0.492 39 Y N 1.217 121.484 120.300 -0.054 0.000 2.379 39 Y HA 0.434 4.984 4.550 0.001 0.000 0.337 39 Y C 0.881 176.716 175.900 -0.108 0.000 1.238 39 Y CA 0.379 58.440 58.100 -0.065 0.000 1.405 39 Y CB 0.609 39.033 38.460 -0.059 0.000 1.310 39 Y HN 0.980 nan 8.280 nan 0.000 0.569 40 c N 1.656 120.196 118.600 -0.101 0.000 3.086 40 c HA 0.945 5.515 4.570 0.001 0.000 0.311 40 c C -0.775 173.277 174.090 -0.064 0.000 1.260 40 c CA -0.451 55.825 56.329 -0.089 0.000 1.426 40 c CB 1.013 43.460 42.510 -0.104 0.000 1.826 40 c HN 1.016 nan 8.230 nan 0.000 0.474 41 S N 0.448 116.137 115.700 -0.018 0.000 2.587 41 S HA 0.846 5.317 4.470 0.001 0.000 0.269 41 S C 0.336 174.973 174.600 0.061 0.000 1.154 41 S CA 0.320 58.531 58.200 0.018 0.000 0.824 41 S CB 0.826 64.051 63.200 0.042 0.000 1.118 41 S HN 3.060 nan 8.310 nan 0.000 0.462 42 G N 1.228 110.073 108.800 0.075 0.000 4.039 42 G HA2 -0.245 3.716 3.960 0.001 0.000 0.220 42 G HA3 -0.245 3.716 3.960 0.001 0.000 0.220 42 G C -0.044 174.970 174.900 0.189 0.000 1.391 42 G CA 0.771 45.938 45.100 0.112 0.000 0.920 42 G HN 1.665 nan 8.290 nan 0.000 0.599 43 H N 0.712 119.817 119.070 0.057 0.000 2.761 43 H HA 0.610 5.167 4.556 0.001 0.000 0.263 43 H C -0.403 174.956 175.328 0.052 0.000 1.292 43 H CA -0.501 55.582 56.048 0.058 0.000 1.540 43 H CB 0.160 29.970 29.762 0.081 0.000 1.569 43 H HN 0.548 nan 8.280 nan 0.000 0.510 44 c N 5.933 124.470 118.600 -0.105 0.000 2.369 44 c HA 0.367 4.938 4.570 0.001 0.000 0.358 44 c C -1.781 172.179 174.090 -0.216 0.000 1.274 44 c CA -1.278 54.973 56.329 -0.130 0.000 1.935 44 c CB 0.652 43.111 42.510 -0.084 0.000 2.431 44 c HN 0.674 nan 8.230 nan 0.000 0.545 45 P HA 0.073 nan 4.420 nan 0.000 0.265 45 P C -0.204 177.041 177.300 -0.091 0.000 1.193 45 P CA 0.397 63.418 63.100 -0.132 0.000 0.765 45 P CB 0.542 32.205 31.700 -0.063 0.000 0.823 46 D N 0.576 120.930 120.400 -0.076 0.000 2.332 46 D HA -0.061 4.580 4.640 0.001 0.000 0.244 46 D C 0.546 176.825 176.300 -0.034 0.000 1.136 46 D CA 0.722 54.693 54.000 -0.050 0.000 0.884 46 D CB -0.429 40.350 40.800 -0.035 0.000 0.906 46 D HN 0.443 nan 8.370 nan 0.000 0.520 47 D N -0.293 120.087 120.400 -0.033 0.000 2.894 47 D HA 0.185 4.826 4.640 0.001 0.000 0.248 47 D C -0.187 176.095 176.300 -0.029 0.000 1.291 47 D CA -0.606 53.379 54.000 -0.024 0.000 0.840 47 D CB -0.114 40.678 40.800 -0.013 0.000 1.044 47 D HN -0.064 nan 8.370 nan 0.000 0.484 48 A N 1.315 124.111 122.820 -0.040 0.000 2.260 48 A HA 0.400 4.720 4.320 0.001 0.000 0.308 48 A C 0.207 177.763 177.584 -0.046 0.000 1.254 48 A CA -0.826 51.181 52.037 -0.049 0.000 0.874 48 A CB 0.722 19.683 19.000 -0.065 0.000 1.153 48 A HN 0.477 nan 8.150 nan 0.000 0.527 49 I N 4.091 124.634 120.570 -0.046 0.000 2.471 49 I HA 0.043 4.213 4.170 0.001 0.000 0.286 49 I C 0.421 176.492 176.117 -0.076 0.000 1.079 49 I CA -0.198 61.072 61.300 -0.049 0.000 1.398 49 I CB 0.009 37.986 38.000 -0.039 0.000 1.403 49 I HN 0.918 nan 8.210 nan 0.000 0.530 50 N N 7.556 126.206 118.700 -0.082 0.000 2.412 50 N HA -0.062 4.678 4.740 0.001 0.000 0.258 50 N C -0.207 175.194 175.510 -0.181 0.000 1.236 50 N CA -0.130 52.855 53.050 -0.108 0.000 0.882 50 N CB 0.134 38.569 38.487 -0.087 0.000 1.066 50 N HN 0.676 nan 8.380 nan 0.000 0.465 51 N N -0.306 118.271 118.700 -0.204 0.000 2.776 51 N HA -0.138 4.603 4.740 0.001 0.000 0.249 51 N C -1.193 174.107 175.510 -0.350 0.000 1.111 51 N CA 1.262 54.108 53.050 -0.341 0.000 0.711 51 N CB -1.669 36.487 38.487 -0.551 0.000 1.065 51 N HN 0.860 nan 8.380 nan 0.000 0.556 52 T N -1.002 113.439 114.554 -0.188 0.000 3.172 52 T HA 0.568 4.918 4.350 0.001 0.000 0.320 52 T C 0.141 174.802 174.700 -0.065 0.000 1.085 52 T CA -0.745 61.285 62.100 -0.117 0.000 1.052 52 T CB 1.904 70.718 68.868 -0.090 0.000 1.107 52 T HN 0.363 nan 8.240 nan 0.000 0.458 53 c N 2.217 120.796 118.600 -0.034 0.000 2.561 53 c HA 0.910 5.480 4.570 0.001 0.000 0.319 53 c C 0.207 174.311 174.090 0.023 0.000 1.198 53 c CA -1.468 54.857 56.329 -0.006 0.000 1.665 53 c CB -0.095 42.415 42.510 0.001 0.000 2.258 53 c HN 1.098 nan 8.230 nan 0.000 0.493 54 I N 0.728 121.320 120.570 0.036 0.000 2.428 54 I HA 0.748 4.918 4.170 0.001 0.000 0.296 54 I C 0.090 176.261 176.117 0.090 0.000 0.985 54 I CA 0.137 61.474 61.300 0.063 0.000 1.260 54 I CB 1.439 39.474 38.000 0.058 0.000 1.389 54 I HN 0.838 nan 8.210 nan 0.000 0.484 55 T N 2.368 117.002 114.554 0.133 0.000 2.816 55 T HA 0.318 4.669 4.350 0.001 0.000 0.299 55 T C 0.159 175.007 174.700 0.248 0.000 1.230 55 T CA -0.650 61.549 62.100 0.166 0.000 1.007 55 T CB 1.561 70.539 68.868 0.183 0.000 1.289 55 T HN 0.856 nan 8.240 nan 0.000 0.508 56 N N 0.254 119.077 118.700 0.205 0.000 2.236 56 N HA 0.246 4.986 4.740 0.001 0.000 0.196 56 N C 1.067 176.757 175.510 0.300 0.000 1.114 56 N CA 0.345 53.494 53.050 0.166 0.000 0.859 56 N CB 0.176 38.559 38.487 -0.173 0.000 0.982 56 N HN 0.562 nan 8.380 nan 0.000 0.493 57 G N -0.407 108.594 108.800 0.336 0.000 2.992 57 G HA2 0.281 4.241 3.960 0.001 0.000 0.195 57 G HA3 0.281 4.241 3.960 0.001 0.000 0.195 57 G C -0.744 174.330 174.900 0.291 0.000 2.032 57 G CA 0.026 45.392 45.100 0.444 0.000 0.831 57 G HN 0.340 nan 8.290 nan 0.000 0.647 58 H N -2.717 116.541 119.070 0.314 0.000 2.949 58 H HA 0.563 5.120 4.556 0.001 0.000 0.356 58 H C -0.788 174.689 175.328 0.249 0.000 1.212 58 H CA -0.699 55.512 56.048 0.272 0.000 1.136 58 H CB 1.586 31.562 29.762 0.356 0.000 1.869 58 H HN 0.495 nan 8.280 nan 0.000 0.556 59 c N 1.951 120.743 118.600 0.319 0.000 2.364 59 c HA 0.665 5.235 4.570 0.001 0.000 0.356 59 c C -0.608 173.659 174.090 0.295 0.000 1.201 59 c CA -0.584 55.873 56.329 0.213 0.000 2.227 59 c CB -0.953 41.622 42.510 0.108 0.000 2.387 59 c HN 0.644 nan 8.230 nan 0.000 0.546 60 F N 0.103 120.138 119.950 0.141 0.000 2.626 60 F HA 0.863 5.390 4.527 0.000 0.000 0.311 60 F C -0.527 175.330 175.800 0.094 0.000 1.088 60 F CA -1.122 56.944 58.000 0.111 0.000 0.949 60 F CB 0.893 39.946 39.000 0.089 0.000 1.322 60 F HN 0.726 nan 8.300 nan 0.000 0.461 61 A N 3.290 126.271 122.820 0.267 0.000 2.435 61 A HA 0.869 5.190 4.320 0.001 0.000 0.304 61 A C -1.780 176.006 177.584 0.337 0.000 1.064 61 A CA -0.870 51.286 52.037 0.198 0.000 0.727 61 A CB 1.560 20.613 19.000 0.088 0.000 1.284 61 A HN 1.136 nan 8.150 nan 0.000 0.415 62 I N 1.505 122.250 120.570 0.292 0.000 2.802 62 I HA 0.663 4.833 4.170 0.001 0.000 0.298 62 I C -1.735 174.457 176.117 0.125 0.000 1.176 62 I CA -1.069 60.353 61.300 0.203 0.000 1.025 62 I CB 1.819 39.945 38.000 0.209 0.000 1.243 62 I HN 0.755 nan 8.210 nan 0.000 0.424 63 I N 6.442 127.059 120.570 0.078 0.000 2.545 63 I HA 0.473 4.644 4.170 0.001 0.000 0.292 63 I C -1.388 174.751 176.117 0.036 0.000 1.040 63 I CA -0.041 61.291 61.300 0.054 0.000 1.068 63 I CB 1.638 39.663 38.000 0.043 0.000 1.251 63 I HN 0.679 nan 8.210 nan 0.000 0.424 64 E N 5.678 125.896 120.200 0.029 0.000 2.366 64 E HA 0.410 4.760 4.350 0.001 0.000 0.278 64 E C -1.809 174.799 176.600 0.012 0.000 0.923 64 E CA -0.951 55.458 56.400 0.016 0.000 0.761 64 E CB 2.091 31.796 29.700 0.009 0.000 1.231 64 E HN 0.594 nan 8.360 nan 0.000 0.443 65 E N 2.086 122.290 120.200 0.007 0.000 2.187 65 E HA 0.292 4.642 4.350 0.001 0.000 0.268 65 E C -0.974 175.627 176.600 0.001 0.000 0.896 65 E CA -0.793 55.610 56.400 0.005 0.000 0.766 65 E CB 1.276 30.979 29.700 0.005 0.000 1.142 65 E HN 0.542 nan 8.360 nan 0.000 0.408 66 D N 2.376 122.776 120.400 0.001 0.000 2.453 66 D HA 0.055 4.696 4.640 0.001 0.000 0.282 66 D C 0.246 176.545 176.300 -0.003 0.000 1.222 66 D CA -0.334 53.664 54.000 -0.003 0.000 1.079 66 D CB 0.272 41.071 40.800 -0.003 0.000 1.128 66 D HN 0.359 nan 8.370 nan 0.000 0.568 67 D N -1.187 119.211 120.400 -0.004 0.000 2.347 67 D HA -0.046 4.594 4.640 0.001 0.000 0.215 67 D C 0.398 176.696 176.300 -0.003 0.000 0.976 67 D CA 0.708 54.706 54.000 -0.004 0.000 0.884 67 D CB 0.085 40.882 40.800 -0.005 0.000 0.915 67 D HN 0.401 nan 8.370 nan 0.000 0.526 68 Q N -0.661 119.138 119.800 -0.002 0.000 2.195 68 Q HA 0.458 4.798 4.340 0.001 0.000 0.250 68 Q C 1.262 177.262 176.000 0.001 0.000 0.988 68 Q CA -0.724 55.079 55.803 -0.001 0.000 0.911 68 Q CB 0.130 28.868 28.738 -0.000 0.000 1.258 68 Q HN -0.088 nan 8.270 nan 0.000 0.475 69 G N 0.208 109.009 108.800 0.001 0.000 2.687 69 G HA2 -0.178 3.783 3.960 0.001 0.000 0.209 69 G HA3 -0.178 3.783 3.960 0.001 0.000 0.209 69 G C 0.298 175.201 174.900 0.004 0.000 1.146 69 G CA 0.220 45.322 45.100 0.002 0.000 0.787 69 G HN 0.470 nan 8.290 nan 0.000 0.532 70 E N 1.420 121.622 120.200 0.004 0.000 2.324 70 E HA 0.331 4.681 4.350 0.001 0.000 0.271 70 E C 0.463 177.068 176.600 0.007 0.000 1.028 70 E CA -0.063 56.340 56.400 0.005 0.000 0.890 70 E CB 0.500 30.203 29.700 0.004 0.000 1.004 70 E HN 0.186 nan 8.360 nan 0.000 0.431 71 T N 1.117 115.677 114.554 0.010 0.000 2.797 71 T HA 0.666 5.016 4.350 0.001 0.000 0.279 71 T C -0.255 174.455 174.700 0.018 0.000 0.991 71 T CA -0.911 61.197 62.100 0.013 0.000 0.979 71 T CB 1.226 70.103 68.868 0.014 0.000 0.943 71 T HN 0.346 nan 8.240 nan 0.000 0.444 72 T N 2.250 116.817 114.554 0.022 0.000 2.841 72 T HA 0.665 5.015 4.350 0.001 0.000 0.283 72 T C -0.484 174.241 174.700 0.042 0.000 1.000 72 T CA -1.097 61.021 62.100 0.029 0.000 0.977 72 T CB 1.034 69.918 68.868 0.027 0.000 0.979 72 T HN 0.412 nan 8.240 nan 0.000 0.446 73 L N 1.758 123.010 121.223 0.048 0.000 2.360 73 L HA 0.922 5.263 4.340 0.001 0.000 0.271 73 L C 0.400 177.321 176.870 0.085 0.000 1.057 73 L CA -0.846 54.032 54.840 0.064 0.000 0.803 73 L CB 0.855 42.946 42.059 0.053 0.000 1.207 73 L HN 1.161 nan 8.230 nan 0.000 0.445 74 A N 1.030 123.921 122.820 0.119 0.000 2.594 74 A HA 0.856 5.177 4.320 0.001 0.000 0.295 74 A C -0.854 176.809 177.584 0.131 0.000 1.071 74 A CA -0.311 51.815 52.037 0.147 0.000 0.685 74 A CB 1.769 20.897 19.000 0.213 0.000 1.285 74 A HN 0.758 nan 8.150 nan 0.000 0.405 75 S N -0.300 115.390 115.700 -0.016 0.000 2.607 75 S HA 1.006 5.476 4.470 0.001 0.000 0.273 75 S C -0.028 174.240 174.600 -0.554 0.000 1.148 75 S CA -0.175 57.803 58.200 -0.371 0.000 0.833 75 S CB 1.492 64.583 63.200 -0.182 0.000 1.130 75 S HN 2.658 nan 8.310 nan 0.000 0.470 76 G N -0.712 107.449 108.800 -1.064 0.000 2.367 76 G HA2 0.393 4.354 3.960 0.001 0.000 0.272 76 G HA3 0.393 4.354 3.960 0.001 0.000 0.272 76 G C -1.621 173.007 174.900 -0.455 0.000 1.271 76 G CA -0.231 44.524 45.100 -0.576 0.000 0.893 76 G HN 1.068 nan 8.290 nan 0.000 0.485 77 c N 0.720 119.351 118.600 0.052 0.000 2.319 77 c HA 0.776 5.346 4.570 0.001 0.000 0.335 77 c C 0.588 174.960 174.090 0.470 0.000 1.274 77 c CA -0.217 56.252 56.329 0.234 0.000 1.806 77 c CB 0.248 42.853 42.510 0.158 0.000 2.329 77 c HN 0.727 nan 8.230 nan 0.000 0.524 78 M N 5.202 125.092 119.600 0.484 0.000 2.101 78 M HA 0.326 4.806 4.480 0.001 0.000 0.340 78 M C 0.108 176.586 176.300 0.296 0.000 1.057 78 M CA -0.301 55.210 55.300 0.351 0.000 0.984 78 M CB 0.434 33.225 32.600 0.319 0.000 1.560 78 M HN 0.822 nan 8.290 nan 0.000 0.435 79 K N 3.868 124.399 120.400 0.217 0.000 2.355 79 K HA 0.018 4.338 4.320 0.001 0.000 0.270 79 K C -0.940 175.822 176.600 0.270 0.000 1.003 79 K CA -0.412 56.007 56.287 0.220 0.000 0.957 79 K CB 0.418 33.009 32.500 0.151 0.000 0.939 79 K HN 0.629 nan 8.250 nan 0.000 0.482 80 Y N 1.837 122.238 120.300 0.170 0.000 2.632 80 Y HA -0.057 4.494 4.550 0.001 0.000 0.329 80 Y C -0.030 175.952 175.900 0.136 0.000 1.174 80 Y CA 0.447 58.657 58.100 0.182 0.000 1.469 80 Y CB 0.704 39.240 38.460 0.126 0.000 1.242 80 Y HN 0.813 nan 8.280 nan 0.000 0.540 81 E N 4.751 124.723 120.200 -0.380 0.000 2.499 81 E HA 0.255 4.606 4.350 0.001 0.000 0.199 81 E C 1.117 177.443 176.600 -0.456 0.000 1.016 81 E CA 0.289 56.510 56.400 -0.298 0.000 0.933 81 E CB 0.030 29.657 29.700 -0.121 0.000 1.050 81 E HN 1.116 nan 8.360 nan 0.000 0.462 82 G N 1.648 109.825 108.800 -1.039 0.000 2.531 82 G HA2 -0.447 3.513 3.960 0.001 0.000 0.274 82 G HA3 -0.447 3.513 3.960 0.001 0.000 0.274 82 G C 1.138 175.852 174.900 -0.311 0.000 1.159 82 G CA 0.439 45.184 45.100 -0.592 0.000 0.969 82 G HN 0.393 nan 8.290 nan 0.000 0.554 83 S N 0.688 116.323 115.700 -0.107 0.000 2.383 83 S HA 0.075 4.545 4.470 0.001 0.000 0.227 83 S C 0.800 175.395 174.600 -0.009 0.000 1.026 83 S CA 1.857 60.044 58.200 -0.023 0.000 0.981 83 S CB -0.265 62.934 63.200 -0.001 0.000 0.818 83 S HN 0.672 nan 8.310 nan 0.000 0.472 84 D N 0.745 121.122 120.400 -0.037 0.000 2.382 84 D HA 0.576 5.216 4.640 0.001 0.000 0.245 84 D C -0.851 175.496 176.300 0.078 0.000 1.120 84 D CA 0.288 54.289 54.000 0.001 0.000 0.890 84 D CB 0.605 41.381 40.800 -0.040 0.000 1.201 84 D HN 0.384 nan 8.370 nan 0.000 0.433 85 F N 1.039 120.946 119.950 -0.073 0.000 2.688 85 F HA 0.313 4.841 4.527 0.001 0.000 0.308 85 F C -1.909 173.847 175.800 -0.073 0.000 1.117 85 F CA -0.534 57.420 58.000 -0.076 0.000 0.976 85 F CB 1.503 40.468 39.000 -0.059 0.000 1.291 85 F HN 0.225 nan 8.300 nan 0.000 0.439 86 Q N 5.574 124.735 119.800 -1.066 0.000 2.380 86 Q HA 0.395 4.735 4.340 0.001 0.000 0.245 86 Q C -1.624 173.869 176.000 -0.844 0.000 0.893 86 Q CA -0.482 54.934 55.803 -0.645 0.000 0.922 86 Q CB 1.806 30.342 28.738 -0.337 0.000 1.432 86 Q HN 1.043 nan 8.270 nan 0.000 0.434 87 c N 3.794 122.073 118.600 -0.534 0.000 2.756 87 c HA 0.348 4.919 4.570 0.001 0.000 0.318 87 c C 1.695 175.707 174.090 -0.130 0.000 1.888 87 c CA 0.214 56.353 56.329 -0.316 0.000 2.168 87 c CB 0.148 42.583 42.510 -0.125 0.000 1.758 87 c HN 0.986 nan 8.230 nan 0.000 0.722 88 K N 0.356 120.730 120.400 -0.042 0.000 2.155 88 K HA -0.003 4.317 4.320 0.001 0.000 0.203 88 K C -0.427 176.153 176.600 -0.033 0.000 1.052 88 K CA 0.976 57.252 56.287 -0.019 0.000 0.948 88 K CB -0.070 32.440 32.500 0.018 0.000 0.728 88 K HN 0.511 nan 8.250 nan 0.000 0.448 89 D N 0.914 121.290 120.400 -0.040 0.000 2.564 89 D HA 0.096 4.737 4.640 0.001 0.000 0.226 89 D C -0.983 175.284 176.300 -0.055 0.000 1.149 89 D CA 0.211 54.191 54.000 -0.032 0.000 0.994 89 D CB 1.065 41.859 40.800 -0.010 0.000 1.029 89 D HN -0.183 nan 8.370 nan 0.000 0.517 90 S N 1.734 117.399 115.700 -0.059 0.000 2.060 90 S HA 0.213 4.684 4.470 0.001 0.000 0.156 90 S C -1.690 172.882 174.600 -0.047 0.000 1.690 90 S CA -0.960 57.200 58.200 -0.066 0.000 1.238 90 S CB 1.477 64.623 63.200 -0.090 0.000 1.150 90 S HN 0.164 nan 8.310 nan 0.000 0.437 91 P HA -0.051 nan 4.420 nan 0.000 0.223 91 P C 0.808 178.091 177.300 -0.028 0.000 1.144 91 P CA 0.980 64.064 63.100 -0.027 0.000 0.783 91 P CB 0.165 31.852 31.700 -0.022 0.000 0.771 92 K N -0.979 119.400 120.400 -0.035 0.000 2.356 92 K HA 0.238 4.558 4.320 0.001 0.000 0.195 92 K C 0.994 177.573 176.600 -0.036 0.000 1.037 92 K CA -0.121 56.146 56.287 -0.033 0.000 1.014 92 K CB 0.055 32.534 32.500 -0.035 0.000 0.815 92 K HN 0.059 nan 8.250 nan 0.000 0.507 93 A N 2.177 124.972 122.820 -0.042 0.000 2.445 93 A HA 0.032 4.353 4.320 0.001 0.000 0.242 93 A C -0.153 177.411 177.584 -0.033 0.000 1.075 93 A CA -0.324 51.687 52.037 -0.044 0.000 0.777 93 A CB 0.080 19.047 19.000 -0.054 0.000 1.013 93 A HN 0.262 nan 8.150 nan 0.000 0.493 94 Q N 0.788 120.569 119.800 -0.031 0.000 2.414 94 Q HA 0.137 4.477 4.340 0.001 0.000 0.288 94 Q C 0.243 176.232 176.000 -0.020 0.000 1.086 94 Q CA -0.375 55.414 55.803 -0.023 0.000 0.943 94 Q CB -0.013 28.712 28.738 -0.022 0.000 1.282 94 Q HN 0.506 nan 8.270 nan 0.000 0.438 95 L N 0.680 121.894 121.223 -0.015 0.000 2.072 95 L HA -0.058 4.283 4.340 0.001 0.000 0.205 95 L C 1.267 178.132 176.870 -0.008 0.000 1.079 95 L CA 1.527 56.360 54.840 -0.011 0.000 0.752 95 L CB -0.551 41.502 42.059 -0.008 0.000 0.906 95 L HN 0.612 nan 8.230 nan 0.000 0.436 96 R N 1.231 121.726 120.500 -0.007 0.000 4.556 96 R HA 0.179 4.520 4.340 0.001 0.000 0.197 96 R C -0.142 176.156 176.300 -0.003 0.000 1.791 96 R CA 0.037 56.135 56.100 -0.003 0.000 1.526 96 R CB -0.538 29.761 30.300 -0.003 0.000 1.410 96 R HN 0.236 nan 8.270 nan 0.000 0.826 97 R N -0.187 120.311 120.500 -0.004 0.000 2.536 97 R HA 0.238 4.578 4.340 0.001 0.000 0.269 97 R C -1.661 174.638 176.300 -0.002 0.000 1.113 97 R CA -0.276 55.821 56.100 -0.005 0.000 0.948 97 R CB 1.888 32.178 30.300 -0.018 0.000 1.237 97 R HN 0.034 nan 8.270 nan 0.000 0.441 98 T N 5.482 120.042 114.554 0.009 0.000 2.928 98 T HA 0.451 4.801 4.350 0.001 0.000 0.296 98 T C -1.006 173.711 174.700 0.028 0.000 1.000 98 T CA -0.532 61.577 62.100 0.014 0.000 0.989 98 T CB 1.099 69.979 68.868 0.021 0.000 1.005 98 T HN 0.551 nan 8.240 nan 0.000 0.442 99 I N 2.210 122.793 120.570 0.021 0.000 2.608 99 I HA 0.620 4.790 4.170 0.001 0.000 0.295 99 I C -1.014 175.142 176.117 0.065 0.000 1.049 99 I CA -0.694 60.634 61.300 0.047 0.000 1.063 99 I CB 1.926 39.915 38.000 -0.019 0.000 1.248 99 I HN 0.583 nan 8.210 nan 0.000 0.424 100 E N 5.349 125.621 120.200 0.120 0.000 2.288 100 E HA 0.540 4.890 4.350 0.001 0.000 0.268 100 E C -1.628 175.078 176.600 0.177 0.000 0.885 100 E CA -0.693 55.779 56.400 0.119 0.000 0.767 100 E CB 2.331 32.092 29.700 0.101 0.000 1.220 100 E HN 0.558 nan 8.360 nan 0.000 0.427 101 c N 1.209 119.915 118.600 0.177 0.000 2.779 101 c HA 0.839 5.409 4.570 0.001 0.000 0.314 101 c C -0.459 173.775 174.090 0.240 0.000 1.231 101 c CA -0.757 55.720 56.329 0.247 0.000 1.652 101 c CB 0.111 42.777 42.510 0.261 0.000 2.198 101 c HN 0.972 nan 8.230 nan 0.000 0.483 102 c N 0.494 119.269 118.600 0.291 0.000 3.292 102 c HA 0.732 5.302 4.570 0.001 0.000 0.338 102 c C -0.446 173.760 174.090 0.193 0.000 1.323 102 c CA -0.715 55.745 56.329 0.218 0.000 1.232 102 c CB 1.403 43.980 42.510 0.112 0.000 1.517 102 c HN 1.039 nan 8.230 nan 0.000 0.470 103 R N 0.158 120.692 120.500 0.057 0.000 2.690 103 R HA 0.405 4.746 4.340 0.001 0.000 0.419 103 R C -0.399 175.817 176.300 -0.140 0.000 1.090 103 R CA 0.117 56.153 56.100 -0.108 0.000 1.064 103 R CB 0.688 30.822 30.300 -0.275 0.000 1.391 103 R HN 0.924 nan 8.270 nan 0.000 0.586 104 T N -0.139 114.366 114.554 -0.083 0.000 2.885 104 T HA 0.232 4.582 4.350 0.001 0.000 0.285 104 T C -0.207 174.451 174.700 -0.070 0.000 1.019 104 T CA -0.577 61.463 62.100 -0.100 0.000 1.010 104 T CB 1.646 70.463 68.868 -0.084 0.000 1.022 104 T HN 0.203 nan 8.240 nan 0.000 0.466 105 N N 2.220 120.870 118.700 -0.082 0.000 2.236 105 N HA -0.074 4.666 4.740 0.001 0.000 0.274 105 N C 0.051 175.571 175.510 0.016 0.000 1.339 105 N CA 0.115 53.142 53.050 -0.037 0.000 0.845 105 N CB 0.011 38.475 38.487 -0.038 0.000 1.091 105 N HN 0.525 nan 8.380 nan 0.000 0.489 106 L N 2.437 123.690 121.223 0.051 0.000 4.429 106 L HA -0.313 4.028 4.340 0.001 0.000 0.422 106 L C 1.988 178.921 176.870 0.104 0.000 1.149 106 L CA 0.685 55.588 54.840 0.106 0.000 0.972 106 L CB -2.395 39.747 42.059 0.138 0.000 2.059 106 L HN 0.807 nan 8.230 nan 0.000 0.870 107 c N -1.410 117.230 118.600 0.068 0.000 2.422 107 c HA -0.019 4.551 4.570 0.001 0.000 0.286 107 c C 2.233 176.388 174.090 0.109 0.000 1.412 107 c CA 0.657 57.027 56.329 0.067 0.000 1.786 107 c CB -1.240 41.279 42.510 0.015 0.000 1.835 107 c HN 0.831 nan 8.230 nan 0.000 0.533 108 N N 1.064 119.809 118.700 0.077 0.000 2.412 108 N HA -0.100 4.641 4.740 0.001 0.000 0.184 108 N C 1.649 177.139 175.510 -0.033 0.000 1.101 108 N CA 0.950 54.027 53.050 0.044 0.000 0.881 108 N CB -0.877 37.623 38.487 0.022 0.000 0.969 108 N HN 0.818 nan 8.380 nan 0.000 0.459 109 Q N 0.340 120.059 119.800 -0.136 0.000 2.050 109 Q HA -0.154 4.187 4.340 0.001 0.000 0.202 109 Q C 0.079 175.924 176.000 -0.257 0.000 0.980 109 Q CA 1.121 56.672 55.803 -0.421 0.000 0.840 109 Q CB -0.274 28.051 28.738 -0.688 0.000 0.898 109 Q HN 0.485 nan 8.270 nan 0.000 0.424 110 Y N 0.807 121.017 120.300 -0.149 0.000 3.127 110 Y HA 0.210 4.760 4.550 0.000 0.000 0.387 110 Y C -0.569 175.297 175.900 -0.056 0.000 1.029 110 Y CA 0.001 58.048 58.100 -0.089 0.000 1.905 110 Y CB -0.127 38.296 38.460 -0.062 0.000 2.007 110 Y HN 0.086 nan 8.280 nan 0.000 0.435 111 L N 0.680 121.931 121.223 0.048 0.000 2.470 111 L HA 0.397 4.737 4.340 0.001 0.000 0.268 111 L C -0.531 176.356 176.870 0.029 0.000 0.964 111 L CA -0.785 54.087 54.840 0.053 0.000 0.839 111 L CB 2.268 44.366 42.059 0.065 0.000 1.276 111 L HN 0.144 nan 8.230 nan 0.000 0.403 112 Q N 4.214 124.038 119.800 0.039 0.000 2.632 112 Q HA 0.293 4.634 4.340 0.001 0.000 0.352 112 Q C -2.330 173.691 176.000 0.035 0.000 0.821 112 Q CA -1.296 54.524 55.803 0.028 0.000 1.060 112 Q CB 1.279 30.031 28.738 0.022 0.000 1.429 112 Q HN 0.433 nan 8.270 nan 0.000 0.391 113 P HA -0.020 nan 4.420 nan 0.000 0.265 113 P C -0.280 177.041 177.300 0.035 0.000 1.193 113 P CA 0.427 63.555 63.100 0.046 0.000 0.765 113 P CB 0.910 32.647 31.700 0.062 0.000 0.823 114 T N 0.923 115.495 114.554 0.029 0.000 2.823 114 T HA 0.468 4.818 4.350 0.001 0.000 0.279 114 T C 0.289 175.001 174.700 0.019 0.000 0.998 114 T CA -0.971 61.142 62.100 0.022 0.000 0.994 114 T CB 0.500 69.379 68.868 0.018 0.000 0.960 114 T HN 0.186 nan 8.240 nan 0.000 0.448 115 L N 4.753 125.986 121.223 0.016 0.000 2.514 115 L HA 0.273 4.614 4.340 0.001 0.000 0.280 115 L C -1.362 175.514 176.870 0.010 0.000 1.223 115 L CA -1.606 53.242 54.840 0.012 0.000 0.864 115 L CB 0.038 42.103 42.059 0.011 0.000 1.118 115 L HN 0.586 nan 8.230 nan 0.000 0.494 116 P HA 0.082 nan 4.420 nan 0.000 0.270 116 P C -2.231 175.072 177.300 0.005 0.000 1.227 116 P CA -1.027 62.077 63.100 0.006 0.000 0.788 116 P CB -0.127 31.576 31.700 0.004 0.000 0.926 117 P HA 0.032 nan 4.420 nan 0.000 0.230 117 P C -1.037 176.265 177.300 0.003 0.000 1.168 117 P CA -0.078 63.024 63.100 0.004 0.000 0.793 117 P CB 0.245 31.948 31.700 0.004 0.000 0.851 118 V N 0.000 119.915 119.914 0.002 0.000 2.409 118 V HA 0.000 4.120 4.120 0.001 0.000 0.244 118 V CA 0.000 62.301 62.300 0.001 0.000 1.235 118 V CB 0.000 31.824 31.823 0.001 0.000 1.184 118 V HN 0.000 nan 8.190 nan 0.000 0.556