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 1rew_1_C DATA FIRST_RESID 32 DATA SEQUENCE TLPFLKcYcS GHcPDDAINN TcITNGHcFA IIEEDDQGET TLASGcMKYE DATA SEQUENCE GSDFQcKDSP KAQLRRTIEc cRTNLcNQYL QPTLPP 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 32 T HA 0.000 nan 4.350 nan 0.000 0.228 32 T C 0.000 174.738 174.700 0.064 0.000 1.109 32 T CA 0.000 62.122 62.100 0.037 0.000 1.349 32 T CB 0.000 68.874 68.868 0.010 0.000 0.612 33 L N 3.023 124.282 121.223 0.060 0.000 2.461 33 L HA 0.378 4.717 4.340 -0.000 0.000 0.272 33 L C -1.577 175.377 176.870 0.140 0.000 1.197 33 L CA -1.700 53.187 54.840 0.077 0.000 0.836 33 L CB 0.303 42.397 42.059 0.058 0.000 1.105 33 L HN 0.551 nan 8.230 nan 0.000 0.477 34 P HA -0.033 nan 4.420 nan 0.000 0.268 34 P C -0.388 176.975 177.300 0.105 0.000 1.204 34 P CA 0.214 63.343 63.100 0.048 0.000 0.768 34 P CB 0.391 32.085 31.700 -0.011 0.000 0.842 35 F N 0.991 120.914 119.950 -0.045 0.000 2.856 35 F HA 0.459 4.986 4.527 -0.000 0.000 0.338 35 F C -0.560 175.216 175.800 -0.040 0.000 1.100 35 F CA -0.701 57.272 58.000 -0.045 0.000 1.150 35 F CB 0.180 39.142 39.000 -0.062 0.000 1.101 35 F HN 0.021 nan 8.300 nan 0.000 0.548 36 L N 2.437 123.299 121.223 -0.602 0.000 2.365 36 L HA 0.558 4.897 4.340 -0.000 0.000 0.273 36 L C -0.682 176.039 176.870 -0.247 0.000 1.000 36 L CA -0.939 53.601 54.840 -0.500 0.000 0.819 36 L CB 1.788 43.370 42.059 -0.795 0.000 1.284 36 L HN 0.160 nan 8.230 nan 0.000 0.418 37 K N 4.070 124.383 120.400 -0.145 0.000 2.206 37 K HA 0.698 5.018 4.320 -0.000 0.000 0.264 37 K C -1.619 174.933 176.600 -0.079 0.000 0.967 37 K CA -0.465 55.768 56.287 -0.091 0.000 0.844 37 K CB 1.084 33.553 32.500 -0.052 0.000 1.099 37 K HN 0.754 nan 8.250 nan 0.000 0.441 38 c N 2.777 121.334 118.600 -0.071 0.000 2.802 38 c HA 0.347 4.917 4.570 -0.000 0.000 0.307 38 c C -0.876 173.198 174.090 -0.026 0.000 1.222 38 c CA -1.125 55.167 56.329 -0.062 0.000 1.580 38 c CB 0.695 43.145 42.510 -0.099 0.000 2.119 38 c HN 0.853 nan 8.230 nan 0.000 0.479 39 Y N 1.733 121.936 120.300 -0.162 0.000 2.397 39 Y HA 0.498 5.048 4.550 -0.000 0.000 0.335 39 Y C 0.471 176.262 175.900 -0.182 0.000 1.213 39 Y CA -0.451 57.548 58.100 -0.168 0.000 1.391 39 Y CB 0.512 38.849 38.460 -0.204 0.000 1.293 39 Y HN 0.957 nan 8.280 nan 0.000 0.557 40 c N 2.803 120.878 118.600 -0.875 0.000 2.888 40 c HA 0.854 5.424 4.570 -0.000 0.000 0.308 40 c C -0.669 172.933 174.090 -0.812 0.000 1.213 40 c CA -0.937 54.982 56.329 -0.683 0.000 1.461 40 c CB 1.026 43.331 42.510 -0.341 0.000 1.934 40 c HN 0.901 nan 8.230 nan 0.000 0.474 41 S N 0.814 116.237 115.700 -0.463 0.000 2.626 41 S HA 0.601 5.071 4.470 -0.000 0.000 0.275 41 S C 0.582 175.094 174.600 -0.146 0.000 1.175 41 S CA 0.974 59.001 58.200 -0.289 0.000 0.982 41 S CB 0.695 63.772 63.200 -0.206 0.000 1.093 41 S HN 3.006 nan 8.310 nan 0.000 0.472 42 G N 4.018 112.728 108.800 -0.151 0.000 2.347 42 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.247 42 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.247 42 G C 0.385 175.073 174.900 -0.355 0.000 1.037 42 G CA 0.636 45.600 45.100 -0.227 0.000 0.622 42 G HN 0.813 nan 8.290 nan 0.000 0.521 43 H N -0.225 118.826 119.070 -0.031 0.000 2.567 43 H HA 0.349 4.905 4.556 -0.000 0.000 0.267 43 H C 0.726 176.035 175.328 -0.031 0.000 1.148 43 H CA -0.083 55.977 56.048 0.021 0.000 1.031 43 H CB -0.119 29.735 29.762 0.153 0.000 1.691 43 H HN 0.401 nan 8.280 nan 0.000 0.588 44 c N 4.385 122.978 118.600 -0.011 0.000 2.662 44 c HA 0.133 4.703 4.570 -0.000 0.000 0.420 44 c C -1.154 172.931 174.090 -0.008 0.000 1.314 44 c CA -0.832 55.470 56.329 -0.046 0.000 1.963 44 c CB 0.638 43.092 42.510 -0.094 0.000 2.686 44 c HN 0.399 nan 8.230 nan 0.000 0.609 45 P HA 0.105 nan 4.420 nan 0.000 0.272 45 P C 0.113 177.407 177.300 -0.009 0.000 1.223 45 P CA 0.180 63.281 63.100 0.002 0.000 0.784 45 P CB 0.578 32.279 31.700 0.001 0.000 0.923 46 D N 0.077 120.475 120.400 -0.003 0.000 2.228 46 D HA -0.182 4.458 4.640 -0.000 0.000 0.203 46 D C 0.476 176.770 176.300 -0.010 0.000 0.988 46 D CA 1.436 55.432 54.000 -0.007 0.000 0.864 46 D CB -0.097 40.702 40.800 -0.002 0.000 0.928 46 D HN 0.491 nan 8.370 nan 0.000 0.469 47 D N -0.908 119.486 120.400 -0.009 0.000 2.892 47 D HA 0.287 4.927 4.640 -0.000 0.000 0.291 47 D C -0.258 176.032 176.300 -0.016 0.000 1.341 47 D CA -0.520 53.474 54.000 -0.010 0.000 0.844 47 D CB -0.301 40.495 40.800 -0.006 0.000 1.093 47 D HN 0.055 nan 8.370 nan 0.000 0.480 48 A N 0.631 123.437 122.820 -0.024 0.000 2.425 48 A HA 0.467 4.786 4.320 -0.000 0.000 0.242 48 A C 0.059 177.626 177.584 -0.027 0.000 1.077 48 A CA -0.212 51.804 52.037 -0.034 0.000 0.781 48 A CB 0.355 19.321 19.000 -0.056 0.000 1.020 48 A HN 0.415 nan 8.150 nan 0.000 0.494 49 I N 1.728 122.283 120.570 -0.025 0.000 2.436 49 I HA 0.191 4.361 4.170 -0.000 0.000 0.289 49 I C 0.584 176.695 176.117 -0.010 0.000 1.010 49 I CA -0.126 61.165 61.300 -0.015 0.000 1.098 49 I CB 0.990 38.985 38.000 -0.009 0.000 1.266 49 I HN 1.031 nan 8.210 nan 0.000 0.434 50 N N 5.539 124.237 118.700 -0.002 0.000 2.710 50 N HA -0.270 4.470 4.740 -0.000 0.000 0.249 50 N C -0.097 175.428 175.510 0.024 0.000 1.059 50 N CA 1.014 54.072 53.050 0.013 0.000 0.720 50 N CB -0.680 37.819 38.487 0.019 0.000 0.983 50 N HN 0.766 nan 8.380 nan 0.000 0.544 51 N N -2.075 116.615 118.700 -0.017 0.000 2.780 51 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 51 N C -0.612 174.837 175.510 -0.101 0.000 1.102 51 N CA 1.616 54.617 53.050 -0.081 0.000 0.697 51 N CB -2.031 36.436 38.487 -0.034 0.000 1.028 51 N HN 0.852 nan 8.380 nan 0.000 0.554 52 T N -2.908 111.610 114.554 -0.060 0.000 2.916 52 T HA 0.835 5.184 4.350 -0.000 0.000 0.292 52 T C 0.409 175.066 174.700 -0.071 0.000 1.064 52 T CA -0.334 61.731 62.100 -0.058 0.000 1.011 52 T CB 2.877 71.740 68.868 -0.009 0.000 1.152 52 T HN 0.461 nan 8.240 nan 0.000 0.510 53 c N 0.720 119.275 118.600 -0.075 0.000 3.236 53 c HA 0.931 5.501 4.570 -0.000 0.000 0.312 53 c C -0.471 173.582 174.090 -0.062 0.000 1.374 53 c CA -1.346 54.945 56.329 -0.063 0.000 1.455 53 c CB 0.318 42.788 42.510 -0.067 0.000 1.834 53 c HN 1.295 nan 8.230 nan 0.000 0.460 54 I N -0.423 120.114 120.570 -0.054 0.000 2.740 54 I HA 0.900 5.070 4.170 -0.000 0.000 0.303 54 I C -0.423 175.650 176.117 -0.073 0.000 1.044 54 I CA -0.229 61.028 61.300 -0.072 0.000 1.064 54 I CB 2.165 40.132 38.000 -0.054 0.000 1.249 54 I HN 0.966 nan 8.210 nan 0.000 0.433 55 T N 1.460 115.936 114.554 -0.130 0.000 2.786 55 T HA 0.275 4.625 4.350 -0.000 0.000 0.316 55 T C -0.381 174.180 174.700 -0.232 0.000 1.503 55 T CA -0.494 61.537 62.100 -0.115 0.000 1.019 55 T CB 1.490 70.317 68.868 -0.070 0.000 1.415 55 T HN 0.924 nan 8.240 nan 0.000 0.496 56 N N 0.658 119.292 118.700 -0.110 0.000 2.280 56 N HA 0.264 5.004 4.740 -0.000 0.000 0.192 56 N C 0.999 176.471 175.510 -0.064 0.000 1.109 56 N CA 0.594 53.607 53.050 -0.062 0.000 0.855 56 N CB 0.343 38.901 38.487 0.117 0.000 0.974 56 N HN 0.608 nan 8.380 nan 0.000 0.482 57 G N -0.545 108.209 108.800 -0.076 0.000 2.754 57 G HA2 0.257 4.217 3.960 -0.000 0.000 0.210 57 G HA3 0.257 4.217 3.960 -0.000 0.000 0.210 57 G C -0.392 174.330 174.900 -0.296 0.000 2.092 57 G CA -0.238 44.871 45.100 0.015 0.000 0.766 57 G HN 0.344 nan 8.290 nan 0.000 0.745 58 H N -1.623 117.496 119.070 0.081 0.000 2.980 58 H HA 0.372 4.928 4.556 -0.000 0.000 0.367 58 H C -0.997 174.371 175.328 0.067 0.000 1.206 58 H CA -0.841 55.249 56.048 0.071 0.000 1.126 58 H CB 1.609 31.445 29.762 0.123 0.000 1.838 58 H HN 0.369 nan 8.280 nan 0.000 0.552 59 c N 2.425 121.122 118.600 0.161 0.000 2.466 59 c HA 0.467 5.037 4.570 -0.000 0.000 0.379 59 c C 0.160 174.353 174.090 0.173 0.000 1.251 59 c CA -0.514 55.859 56.329 0.073 0.000 2.263 59 c CB -1.262 41.247 42.510 -0.001 0.000 2.511 59 c HN 0.616 nan 8.230 nan 0.000 0.573 60 F N 0.277 120.243 119.950 0.027 0.000 2.613 60 F HA 0.882 5.409 4.527 -0.000 0.000 0.314 60 F C -0.365 175.451 175.800 0.026 0.000 1.075 60 F CA -1.101 56.906 58.000 0.010 0.000 0.945 60 F CB 1.065 40.046 39.000 -0.032 0.000 1.310 60 F HN 0.688 nan 8.300 nan 0.000 0.467 61 A N 2.647 125.598 122.820 0.217 0.000 2.435 61 A HA 0.845 5.165 4.320 -0.000 0.000 0.304 61 A C -1.784 175.968 177.584 0.280 0.000 1.064 61 A CA -0.836 51.304 52.037 0.171 0.000 0.727 61 A CB 1.592 20.651 19.000 0.097 0.000 1.284 61 A HN 1.176 nan 8.150 nan 0.000 0.415 62 I N 1.975 122.706 120.570 0.268 0.000 2.656 62 I HA 0.623 4.792 4.170 -0.000 0.000 0.292 62 I C -1.640 174.567 176.117 0.150 0.000 1.144 62 I CA -0.953 60.468 61.300 0.201 0.000 1.038 62 I CB 1.451 39.577 38.000 0.211 0.000 1.244 62 I HN 0.761 nan 8.210 nan 0.000 0.420 63 I N 7.658 128.290 120.570 0.104 0.000 2.412 63 I HA 0.458 4.628 4.170 -0.000 0.000 0.296 63 I C -0.987 175.170 176.117 0.067 0.000 0.987 63 I CA -0.031 61.318 61.300 0.081 0.000 1.180 63 I CB 1.086 39.125 38.000 0.064 0.000 1.340 63 I HN 0.684 nan 8.210 nan 0.000 0.455 64 E N 6.117 126.354 120.200 0.062 0.000 2.292 64 E HA 0.362 4.712 4.350 -0.000 0.000 0.272 64 E C -1.589 175.033 176.600 0.037 0.000 0.881 64 E CA -0.907 55.522 56.400 0.048 0.000 0.754 64 E CB 2.109 31.841 29.700 0.053 0.000 1.201 64 E HN 0.570 nan 8.360 nan 0.000 0.425 65 E N 2.901 123.117 120.200 0.028 0.000 2.151 65 E HA 0.128 4.478 4.350 -0.000 0.000 0.275 65 E C -0.889 175.721 176.600 0.018 0.000 0.936 65 E CA -0.633 55.780 56.400 0.022 0.000 0.777 65 E CB 1.008 30.719 29.700 0.019 0.000 1.108 65 E HN 0.594 nan 8.360 nan 0.000 0.401 66 D N 2.488 122.897 120.400 0.016 0.000 2.440 66 D HA 0.025 4.665 4.640 -0.000 0.000 0.269 66 D C 0.232 176.538 176.300 0.010 0.000 1.249 66 D CA -0.225 53.783 54.000 0.012 0.000 1.055 66 D CB 0.447 41.254 40.800 0.011 0.000 1.104 66 D HN 0.314 nan 8.370 nan 0.000 0.561 67 D N -1.633 118.772 120.400 0.007 0.000 2.310 67 D HA -0.086 4.554 4.640 -0.000 0.000 0.212 67 D C 1.331 177.634 176.300 0.006 0.000 0.965 67 D CA 0.848 54.852 54.000 0.006 0.000 0.879 67 D CB 0.148 40.950 40.800 0.004 0.000 0.921 67 D HN 0.228 nan 8.370 nan 0.000 0.510 68 Q N -1.109 118.695 119.800 0.007 0.000 2.408 68 Q HA 0.241 4.581 4.340 -0.000 0.000 0.205 68 Q C 1.560 177.565 176.000 0.007 0.000 0.919 68 Q CA 0.766 56.572 55.803 0.006 0.000 0.932 68 Q CB 1.022 29.764 28.738 0.006 0.000 1.058 68 Q HN 0.294 nan 8.270 nan 0.000 0.517 69 G N 0.334 109.140 108.800 0.009 0.000 2.179 69 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.220 69 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.220 69 G C -0.050 174.857 174.900 0.012 0.000 0.990 69 G CA -0.296 44.810 45.100 0.010 0.000 0.646 69 G HN 0.150 nan 8.290 nan 0.000 0.517 70 E N 1.706 121.914 120.200 0.012 0.000 2.331 70 E HA 0.534 4.884 4.350 -0.000 0.000 0.272 70 E C 0.764 177.374 176.600 0.017 0.000 1.036 70 E CA 0.623 57.031 56.400 0.014 0.000 0.864 70 E CB 1.295 31.002 29.700 0.012 0.000 1.035 70 E HN 0.559 nan 8.360 nan 0.000 0.408 71 T N -0.788 113.778 114.554 0.021 0.000 2.918 71 T HA 0.736 5.085 4.350 -0.000 0.000 0.286 71 T C 0.003 174.721 174.700 0.030 0.000 1.026 71 T CA -0.858 61.258 62.100 0.027 0.000 1.031 71 T CB 1.565 70.451 68.868 0.029 0.000 1.046 71 T HN 0.368 nan 8.240 nan 0.000 0.479 72 T N 0.221 114.798 114.554 0.038 0.000 2.906 72 T HA 0.689 5.039 4.350 -0.000 0.000 0.295 72 T C -1.102 173.634 174.700 0.060 0.000 1.061 72 T CA -0.982 61.143 62.100 0.042 0.000 1.000 72 T CB 1.634 70.522 68.868 0.034 0.000 1.103 72 T HN 0.694 nan 8.240 nan 0.000 0.486 73 L N 1.438 122.701 121.223 0.066 0.000 2.346 73 L HA 0.933 5.273 4.340 -0.000 0.000 0.276 73 L C -0.559 176.371 176.870 0.100 0.000 1.006 73 L CA -0.655 54.239 54.840 0.089 0.000 0.817 73 L CB 1.072 43.182 42.059 0.086 0.000 1.272 73 L HN 1.241 nan 8.230 nan 0.000 0.421 74 A N 2.593 125.501 122.820 0.147 0.000 2.594 74 A HA 0.964 5.284 4.320 -0.000 0.000 0.291 74 A C -1.150 176.538 177.584 0.173 0.000 1.105 74 A CA 0.092 52.231 52.037 0.170 0.000 0.694 74 A CB 1.705 20.849 19.000 0.241 0.000 1.291 74 A HN 1.095 nan 8.150 nan 0.000 0.410 75 S N -1.038 114.684 115.700 0.037 0.000 2.588 75 S HA 0.963 5.433 4.470 -0.000 0.000 0.269 75 S C -0.178 174.025 174.600 -0.663 0.000 1.157 75 S CA 0.019 57.997 58.200 -0.370 0.000 0.824 75 S CB 1.195 64.289 63.200 -0.177 0.000 1.126 75 S HN 2.657 nan 8.310 nan 0.000 0.464 76 G N -0.650 107.368 108.800 -1.303 0.000 2.356 76 G HA2 0.458 4.418 3.960 -0.000 0.000 0.281 76 G HA3 0.458 4.418 3.960 -0.000 0.000 0.281 76 G C -1.576 172.935 174.900 -0.648 0.000 1.246 76 G CA -0.100 44.526 45.100 -0.791 0.000 0.889 76 G HN 1.120 nan 8.290 nan 0.000 0.486 77 c N 0.442 118.971 118.600 -0.119 0.000 2.376 77 c HA 0.864 5.434 4.570 -0.000 0.000 0.335 77 c C 0.296 174.567 174.090 0.301 0.000 1.229 77 c CA -0.275 56.101 56.329 0.077 0.000 1.867 77 c CB 0.601 43.120 42.510 0.015 0.000 2.319 77 c HN 0.769 nan 8.230 nan 0.000 0.515 78 M N 4.137 123.911 119.600 0.291 0.000 2.259 78 M HA 0.382 4.862 4.480 -0.000 0.000 0.304 78 M C -0.246 176.163 176.300 0.182 0.000 1.019 78 M CA -0.367 55.067 55.300 0.223 0.000 0.922 78 M CB 1.174 33.903 32.600 0.214 0.000 1.600 78 M HN 0.882 nan 8.290 nan 0.000 0.433 79 K N 2.775 123.256 120.400 0.134 0.000 2.276 79 K HA 0.001 4.321 4.320 -0.000 0.000 0.259 79 K C -0.051 176.679 176.600 0.217 0.000 1.001 79 K CA -0.259 56.114 56.287 0.144 0.000 0.927 79 K CB 0.614 33.178 32.500 0.107 0.000 0.969 79 K HN 0.707 nan 8.250 nan 0.000 0.490 80 Y N 1.035 121.381 120.300 0.076 0.000 2.145 80 Y HA -0.131 4.419 4.550 -0.000 0.000 0.286 80 Y C 0.581 176.534 175.900 0.089 0.000 1.145 80 Y CA 1.470 59.626 58.100 0.093 0.000 1.148 80 Y CB -0.190 38.307 38.460 0.063 0.000 0.981 80 Y HN 0.841 nan 8.280 nan 0.000 0.507 81 E N -0.186 120.064 120.200 0.083 0.000 2.480 81 E HA 0.202 4.552 4.350 -0.000 0.000 0.258 81 E C 1.051 177.649 176.600 -0.004 0.000 0.984 81 E CA 0.884 57.281 56.400 -0.006 0.000 0.930 81 E CB -0.272 29.461 29.700 0.056 0.000 0.936 81 E HN 0.646 nan 8.360 nan 0.000 0.466 82 G N 3.099 111.877 108.800 -0.038 0.000 2.179 82 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.260 82 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.260 82 G C 0.948 175.846 174.900 -0.003 0.000 0.977 82 G CA 0.845 45.998 45.100 0.088 0.000 0.641 82 G HN 0.772 nan 8.290 nan 0.000 0.533 83 S N 0.891 116.527 115.700 -0.107 0.000 2.447 83 S HA -0.069 4.401 4.470 -0.000 0.000 0.233 83 S C 1.922 176.395 174.600 -0.210 0.000 1.006 83 S CA 1.700 59.840 58.200 -0.099 0.000 0.957 83 S CB -0.249 62.991 63.200 0.066 0.000 0.773 83 S HN 0.656 nan 8.310 nan 0.000 0.507 84 D N 1.705 121.910 120.400 -0.325 0.000 2.117 84 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 84 D C 1.476 177.597 176.300 -0.298 0.000 0.982 84 D CA 0.872 54.658 54.000 -0.358 0.000 0.828 84 D CB -1.010 39.522 40.800 -0.445 0.000 0.967 84 D HN 0.469 nan 8.370 nan 0.000 0.464 85 F N 1.204 121.093 119.950 -0.103 0.000 2.095 85 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 85 F C 2.737 178.472 175.800 -0.109 0.000 1.104 85 F CA 1.222 59.167 58.000 -0.091 0.000 1.232 85 F CB -0.809 38.143 39.000 -0.080 0.000 0.987 85 F HN -0.007 nan 8.300 nan 0.000 0.475 86 Q N -1.111 118.717 119.800 0.046 0.000 2.137 86 Q HA -0.126 4.214 4.340 -0.000 0.000 0.198 86 Q C 2.416 178.341 176.000 -0.125 0.000 0.960 86 Q CA 1.583 57.348 55.803 -0.063 0.000 0.847 86 Q CB -0.610 28.052 28.738 -0.125 0.000 0.915 86 Q HN 0.415 nan 8.270 nan 0.000 0.448 87 c N 1.081 119.587 118.600 -0.157 0.000 2.435 87 c HA -0.045 4.525 4.570 -0.000 0.000 0.279 87 c C 2.464 176.494 174.090 -0.101 0.000 1.321 87 c CA 0.396 56.626 56.329 -0.165 0.000 1.752 87 c CB -0.505 41.849 42.510 -0.261 0.000 1.959 87 c HN 0.382 nan 8.230 nan 0.000 0.500 88 K N 0.098 120.450 120.400 -0.079 0.000 2.062 88 K HA 0.007 4.327 4.320 -0.000 0.000 0.205 88 K C 0.501 177.087 176.600 -0.023 0.000 1.051 88 K CA 1.058 57.319 56.287 -0.043 0.000 0.941 88 K CB -0.302 32.181 32.500 -0.029 0.000 0.719 88 K HN 0.518 nan 8.250 nan 0.000 0.440 89 D N -0.553 119.838 120.400 -0.015 0.000 10.579 89 D HA -0.177 4.463 4.640 -0.000 0.000 0.361 89 D C -0.909 175.392 176.300 0.002 0.000 3.052 89 D CA 0.701 54.692 54.000 -0.015 0.000 2.480 89 D CB -0.379 40.403 40.800 -0.029 0.000 1.162 89 D HN 0.090 nan 8.370 nan 0.000 0.997 90 S N 0.330 116.027 115.700 -0.005 0.000 2.442 90 S HA 0.650 5.120 4.470 -0.000 0.000 0.297 90 S C -1.510 173.088 174.600 -0.004 0.000 1.131 90 S CA -0.599 57.600 58.200 -0.002 0.000 1.092 90 S CB 1.635 64.830 63.200 -0.009 0.000 0.998 90 S HN 0.357 nan 8.310 nan 0.000 0.478 91 P HA 0.063 nan 4.420 nan 0.000 0.237 91 P C 0.267 177.566 177.300 -0.002 0.000 1.178 91 P CA 0.463 63.562 63.100 -0.001 0.000 0.766 91 P CB 0.155 31.855 31.700 0.001 0.000 0.876 92 K N -0.199 120.199 120.400 -0.004 0.000 2.417 92 K HA 0.268 4.588 4.320 -0.000 0.000 0.196 92 K C 1.013 177.609 176.600 -0.007 0.000 1.023 92 K CA -0.266 56.018 56.287 -0.005 0.000 1.122 92 K CB -0.006 32.490 32.500 -0.006 0.000 0.850 92 K HN 0.049 nan 8.250 nan 0.000 0.521 93 A N 1.675 124.490 122.820 -0.007 0.000 2.561 93 A HA -0.052 4.267 4.320 -0.000 0.000 0.234 93 A C 1.278 178.859 177.584 -0.005 0.000 1.055 93 A CA 0.096 52.128 52.037 -0.008 0.000 0.756 93 A CB 0.373 19.368 19.000 -0.009 0.000 0.986 93 A HN 0.147 nan 8.150 nan 0.000 0.505 94 Q N 0.601 120.398 119.800 -0.005 0.000 2.172 94 Q HA 0.036 4.376 4.340 -0.000 0.000 0.200 94 Q C 0.180 176.180 176.000 0.000 0.000 0.964 94 Q CA 1.017 56.818 55.803 -0.003 0.000 0.855 94 Q CB -0.143 28.593 28.738 -0.004 0.000 0.918 94 Q HN 0.724 nan 8.270 nan 0.000 0.444 95 L N 1.638 122.862 121.223 0.001 0.000 2.307 95 L HA 0.302 4.642 4.340 -0.000 0.000 0.282 95 L C 0.322 177.196 176.870 0.007 0.000 1.051 95 L CA -0.495 54.348 54.840 0.005 0.000 0.804 95 L CB 1.222 43.286 42.059 0.007 0.000 1.197 95 L HN -0.102 nan 8.230 nan 0.000 0.431 96 R N 4.105 124.610 120.500 0.009 0.000 2.370 96 R HA 0.269 4.609 4.340 -0.000 0.000 0.309 96 R C -0.379 175.931 176.300 0.016 0.000 1.059 96 R CA 0.011 56.118 56.100 0.011 0.000 0.981 96 R CB 0.468 30.775 30.300 0.012 0.000 0.972 96 R HN 0.643 nan 8.270 nan 0.000 0.437 97 R N 0.271 120.780 120.500 0.015 0.000 2.664 97 R HA 0.377 4.717 4.340 -0.000 0.000 0.266 97 R C -1.687 174.624 176.300 0.019 0.000 1.046 97 R CA -0.867 55.246 56.100 0.022 0.000 0.885 97 R CB 1.699 32.012 30.300 0.021 0.000 1.254 97 R HN 0.343 nan 8.270 nan 0.000 0.465 98 T N 2.908 117.479 114.554 0.029 0.000 2.937 98 T HA 0.423 4.773 4.350 -0.000 0.000 0.297 98 T C -0.860 173.865 174.700 0.042 0.000 0.991 98 T CA -0.594 61.523 62.100 0.028 0.000 0.990 98 T CB 1.032 69.920 68.868 0.032 0.000 0.991 98 T HN 0.551 nan 8.240 nan 0.000 0.440 99 I N 2.373 122.957 120.570 0.023 0.000 2.562 99 I HA 0.592 4.762 4.170 -0.000 0.000 0.301 99 I C -0.760 175.380 176.117 0.038 0.000 1.003 99 I CA -0.537 60.784 61.300 0.036 0.000 1.127 99 I CB 1.271 39.245 38.000 -0.043 0.000 1.304 99 I HN 0.551 nan 8.210 nan 0.000 0.446 100 E N 5.976 126.227 120.200 0.085 0.000 2.292 100 E HA 0.416 4.766 4.350 -0.000 0.000 0.272 100 E C -1.698 174.964 176.600 0.103 0.000 0.881 100 E CA -0.704 55.737 56.400 0.070 0.000 0.754 100 E CB 2.235 31.979 29.700 0.073 0.000 1.201 100 E HN 0.540 nan 8.360 nan 0.000 0.425 101 c N 1.705 120.342 118.600 0.062 0.000 2.614 101 c HA 0.784 5.354 4.570 -0.000 0.000 0.320 101 c C 0.009 174.170 174.090 0.118 0.000 1.200 101 c CA -0.611 55.771 56.329 0.089 0.000 1.700 101 c CB 0.165 42.630 42.510 -0.075 0.000 2.275 101 c HN 0.958 nan 8.230 nan 0.000 0.492 102 c N 1.183 119.888 118.600 0.176 0.000 3.318 102 c HA 0.737 5.307 4.570 -0.000 0.000 0.322 102 c C -0.232 173.962 174.090 0.173 0.000 1.398 102 c CA -0.687 55.739 56.329 0.161 0.000 1.339 102 c CB 1.665 44.233 42.510 0.097 0.000 1.668 102 c HN 0.916 nan 8.230 nan 0.000 0.462 103 R N 0.577 121.151 120.500 0.123 0.000 2.642 103 R HA 0.267 4.607 4.340 -0.000 0.000 0.435 103 R C -0.065 176.271 176.300 0.061 0.000 1.046 103 R CA 0.269 56.414 56.100 0.075 0.000 1.103 103 R CB 0.835 31.195 30.300 0.099 0.000 1.425 103 R HN 1.012 nan 8.270 nan 0.000 0.586 104 T N -1.689 112.893 114.554 0.046 0.000 2.888 104 T HA 0.372 4.722 4.350 -0.000 0.000 0.284 104 T C 0.226 174.929 174.700 0.005 0.000 1.017 104 T CA -0.830 61.291 62.100 0.035 0.000 1.022 104 T CB 1.846 70.737 68.868 0.039 0.000 1.013 104 T HN -0.131 nan 8.240 nan 0.000 0.465 105 N N 2.337 121.037 118.700 0.001 0.000 2.374 105 N HA 0.050 4.790 4.740 -0.000 0.000 0.269 105 N C 1.083 176.580 175.510 -0.023 0.000 1.310 105 N CA 0.316 53.354 53.050 -0.021 0.000 0.877 105 N CB -0.246 38.236 38.487 -0.010 0.000 1.096 105 N HN 0.831 nan 8.380 nan 0.000 0.484 106 L N 0.151 121.351 121.223 -0.037 0.000 4.800 106 L HA -0.384 3.956 4.340 -0.000 0.000 0.400 106 L C 2.078 178.911 176.870 -0.062 0.000 0.857 106 L CA 0.773 55.581 54.840 -0.052 0.000 1.908 106 L CB -2.162 39.859 42.059 -0.063 0.000 1.598 106 L HN 0.739 nan 8.230 nan 0.000 0.593 107 c N 0.546 119.132 118.600 -0.023 0.000 2.397 107 c HA -0.218 4.352 4.570 -0.000 0.000 0.279 107 c C 2.308 176.390 174.090 -0.013 0.000 1.206 107 c CA 1.522 57.849 56.329 -0.003 0.000 1.818 107 c CB -1.461 41.063 42.510 0.024 0.000 2.087 107 c HN 0.881 nan 8.230 nan 0.000 0.488 108 N N 1.624 120.309 118.700 -0.025 0.000 2.461 108 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 108 N C 1.581 177.055 175.510 -0.061 0.000 1.134 108 N CA 1.322 54.360 53.050 -0.019 0.000 0.878 108 N CB -0.846 37.623 38.487 -0.030 0.000 0.972 108 N HN 0.867 nan 8.380 nan 0.000 0.456 109 Q N 0.181 119.858 119.800 -0.206 0.000 2.096 109 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 109 Q C 0.428 176.062 176.000 -0.611 0.000 0.982 109 Q CA 1.635 57.087 55.803 -0.585 0.000 0.850 109 Q CB -0.211 27.963 28.738 -0.941 0.000 0.901 109 Q HN 0.624 nan 8.270 nan 0.000 0.422 110 Y N -0.681 119.552 120.300 -0.111 0.000 2.584 110 Y HA 0.256 4.806 4.550 -0.000 0.000 0.254 110 Y C -0.394 175.489 175.900 -0.028 0.000 1.177 110 Y CA -1.245 56.806 58.100 -0.082 0.000 1.216 110 Y CB 0.903 39.316 38.460 -0.079 0.000 1.172 110 Y HN 0.107 nan 8.280 nan 0.000 0.529 111 L N 1.783 123.057 121.223 0.085 0.000 2.462 111 L HA 0.073 4.413 4.340 -0.000 0.000 0.272 111 L C -0.111 176.809 176.870 0.082 0.000 1.166 111 L CA 0.641 55.527 54.840 0.078 0.000 0.880 111 L CB 0.611 42.707 42.059 0.061 0.000 1.142 111 L HN 0.274 nan 8.230 nan 0.000 0.473 112 Q N 5.979 125.824 119.800 0.076 0.000 3.244 112 Q HA 0.362 4.702 4.340 -0.000 0.000 0.249 112 Q C -2.229 173.808 176.000 0.060 0.000 0.951 112 Q CA -1.491 54.354 55.803 0.070 0.000 0.740 112 Q CB 1.059 29.834 28.738 0.063 0.000 1.334 112 Q HN 0.509 nan 8.270 nan 0.000 0.448 113 P HA 0.045 nan 4.420 nan 0.000 0.271 113 P C -0.651 176.679 177.300 0.049 0.000 1.233 113 P CA -0.004 63.131 63.100 0.057 0.000 0.789 113 P CB 0.911 32.652 31.700 0.067 0.000 0.951 114 T N -0.911 113.667 114.554 0.040 0.000 2.887 114 T HA 0.521 4.871 4.350 -0.000 0.000 0.288 114 T C 0.418 175.136 174.700 0.030 0.000 1.021 114 T CA -0.997 61.123 62.100 0.033 0.000 1.000 114 T CB 0.789 69.673 68.868 0.027 0.000 1.034 114 T HN 0.176 nan 8.240 nan 0.000 0.467 115 L N 2.948 124.187 121.223 0.028 0.000 2.529 115 L HA 0.224 4.564 4.340 -0.000 0.000 0.287 115 L C -1.655 175.226 176.870 0.019 0.000 1.241 115 L CA -1.484 53.370 54.840 0.023 0.000 0.857 115 L CB -0.337 41.735 42.059 0.021 0.000 1.113 115 L HN 0.453 nan 8.230 nan 0.000 0.504 116 P HA 0.132 nan 4.420 nan 0.000 0.267 116 P C -2.305 175.001 177.300 0.011 0.000 1.205 116 P CA -0.862 62.246 63.100 0.012 0.000 0.765 116 P CB -0.105 31.601 31.700 0.010 0.000 0.828 117 P HA 0.000 nan 4.420 nan 0.000 0.216 117 P CA 0.000 63.105 63.100 0.009 0.000 0.800 117 P CB 0.000 31.705 31.700 0.009 0.000 0.726