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 3b94_1_B DATA FIRST_RESID 57 DATA SEQUENCE PcMAKFGPLP SKWQMASSEP PcVNKVSDWK LEILQNGLYL IYGQVAPNXX DATA SEQUENCE XXDVAPFEVR LYKNKDMIQT LTNKSKIQNV GGTYELHVGD TIDLIFNSEX DATA SEQUENCE XVLKNNTYWG IILLANPQF 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 57 P HA 0.000 nan 4.420 nan 0.000 0.216 57 P C 0.000 177.323 177.300 0.038 0.000 1.155 57 P CA 0.000 63.111 63.100 0.019 0.000 0.800 57 P CB 0.000 31.712 31.700 0.021 0.000 0.726 58 c N 4.160 122.783 118.600 0.039 0.000 2.651 58 c HA 0.672 5.242 4.570 -0.001 0.000 0.410 58 c C 0.395 174.553 174.090 0.113 0.000 1.372 58 c CA 0.032 56.399 56.329 0.064 0.000 1.707 58 c CB -1.965 40.582 42.510 0.062 0.000 2.501 58 c HN 0.586 nan 8.230 nan 0.000 0.598 59 M N 5.629 125.302 119.600 0.121 0.000 2.578 59 M HA 0.827 5.306 4.480 -0.001 0.000 0.276 59 M C -0.967 175.431 176.300 0.164 0.000 1.245 59 M CA -0.588 54.819 55.300 0.178 0.000 0.871 59 M CB 1.770 34.501 32.600 0.217 0.000 1.722 59 M HN 0.607 nan 8.290 nan 0.000 0.473 60 A N 1.091 124.036 122.820 0.208 0.000 2.569 60 A HA 0.984 5.304 4.320 -0.001 0.000 0.290 60 A C -1.640 176.092 177.584 0.246 0.000 1.136 60 A CA -0.724 51.441 52.037 0.213 0.000 0.710 60 A CB 2.367 21.439 19.000 0.121 0.000 1.303 60 A HN 0.772 nan 8.150 nan 0.000 0.413 61 K N 0.468 121.025 120.400 0.262 0.000 2.550 61 K HA 0.461 4.781 4.320 -0.001 0.000 0.252 61 K C -2.409 173.929 176.600 -0.437 0.000 0.943 61 K CA -0.284 55.990 56.287 -0.022 0.000 0.806 61 K CB 1.795 34.332 32.500 0.062 0.000 1.289 61 K HN 0.634 nan 8.250 nan 0.000 0.435 62 F N 2.556 121.817 119.950 -1.148 0.000 2.444 62 F HA 0.521 5.048 4.527 -0.001 0.000 0.342 62 F C 0.556 175.885 175.800 -0.785 0.000 1.121 62 F CA 1.068 58.192 58.000 -1.459 0.000 0.997 62 F CB 1.372 38.962 39.000 -2.350 0.000 1.130 62 F HN 0.859 nan 8.300 nan 0.000 0.454 63 G N 5.435 113.494 108.800 -1.235 0.000 2.681 63 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.220 63 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.220 63 G C -3.082 171.631 174.900 -0.312 0.000 1.353 63 G CA -0.869 43.814 45.100 -0.695 0.000 0.872 63 G HN 0.563 nan 8.290 nan 0.000 0.557 64 P HA 0.455 nan 4.420 nan 0.000 0.274 64 P C 0.635 177.853 177.300 -0.136 0.000 1.231 64 P CA -0.442 62.657 63.100 -0.002 0.000 0.790 64 P CB 0.469 32.225 31.700 0.093 0.000 0.951 65 L N 3.824 125.005 121.223 -0.071 0.000 2.506 65 L HA -0.001 4.338 4.340 -0.001 0.000 0.281 65 L C -0.562 176.269 176.870 -0.065 0.000 1.228 65 L CA -0.917 53.865 54.840 -0.097 0.000 0.850 65 L CB -0.247 41.841 42.059 0.048 0.000 1.110 65 L HN 0.378 nan 8.230 nan 0.000 0.496 66 P HA -0.016 nan 4.420 nan 0.000 0.237 66 P C 0.335 177.515 177.300 -0.201 0.000 1.178 66 P CA 0.185 63.221 63.100 -0.107 0.000 0.766 66 P CB 0.272 31.929 31.700 -0.072 0.000 0.876 67 S N 0.035 115.575 115.700 -0.266 0.000 2.560 67 S HA 0.359 4.828 4.470 -0.001 0.000 0.284 67 S C 0.998 175.206 174.600 -0.652 0.000 1.327 67 S CA 0.394 58.372 58.200 -0.370 0.000 1.055 67 S CB 0.676 63.661 63.200 -0.359 0.000 0.868 67 S HN 0.332 nan 8.310 nan 0.000 0.506 68 K N 2.396 122.431 120.400 -0.608 0.000 4.324 68 K HA 0.415 4.734 4.320 -0.001 0.000 0.228 68 K C -0.393 175.604 176.600 -1.006 0.000 1.063 68 K CA -0.423 55.292 56.287 -0.952 0.000 1.901 68 K CB -0.360 31.925 32.500 -0.358 0.000 2.896 68 K HN 0.732 nan 8.250 nan 0.000 0.708 69 W N 1.674 122.759 121.300 -0.359 0.000 2.315 69 W HA 0.463 5.123 4.660 -0.001 0.000 0.316 69 W C 0.147 176.556 176.519 -0.183 0.000 1.211 69 W CA 0.137 57.362 57.345 -0.200 0.000 1.201 69 W CB 1.319 30.759 29.460 -0.034 0.000 1.184 69 W HN 0.559 nan 8.180 nan 0.000 0.544 70 Q N 2.563 122.485 119.800 0.204 0.000 2.397 70 Q HA 0.670 5.009 4.340 -0.001 0.000 0.275 70 Q C -1.081 175.003 176.000 0.140 0.000 1.090 70 Q CA -1.222 54.642 55.803 0.101 0.000 0.809 70 Q CB 2.837 31.572 28.738 -0.004 0.000 1.362 70 Q HN 0.357 nan 8.270 nan 0.000 0.431 71 M N 0.790 120.437 119.600 0.079 0.000 2.393 71 M HA 0.648 5.127 4.480 -0.001 0.000 0.299 71 M C -0.901 175.428 176.300 0.048 0.000 1.103 71 M CA -0.168 55.168 55.300 0.060 0.000 0.910 71 M CB 2.198 34.811 32.600 0.022 0.000 1.659 71 M HN 0.861 nan 8.290 nan 0.000 0.445 72 A N 0.741 123.595 122.820 0.055 0.000 3.152 72 A HA 0.461 4.780 4.320 -0.001 0.000 0.206 72 A C 0.315 177.919 177.584 0.033 0.000 2.224 72 A CA -0.058 52.007 52.037 0.046 0.000 1.378 72 A CB -0.330 18.706 19.000 0.060 0.000 1.222 72 A HN 0.614 nan 8.150 nan 0.000 0.419 73 S N 1.159 116.881 115.700 0.036 0.000 3.729 73 S HA 0.441 4.911 4.470 -0.001 0.000 0.235 73 S C 0.280 174.892 174.600 0.021 0.000 1.367 73 S CA -0.398 57.817 58.200 0.024 0.000 0.907 73 S CB -0.200 63.014 63.200 0.023 0.000 1.471 73 S HN 0.487 nan 8.310 nan 0.000 0.476 74 S N 2.064 117.773 115.700 0.014 0.000 2.298 74 S HA 0.541 5.010 4.470 -0.001 0.000 0.245 74 S C 0.763 175.367 174.600 0.007 0.000 1.230 74 S CA 0.112 58.318 58.200 0.010 0.000 1.009 74 S CB -0.059 63.143 63.200 0.003 0.000 1.019 74 S HN 0.884 nan 8.310 nan 0.000 0.459 75 E N 0.949 121.150 120.200 0.003 0.000 2.755 75 E HA -0.138 4.211 4.350 -0.001 0.000 0.164 75 E C -2.322 174.279 176.600 0.002 0.000 1.934 75 E CA 0.471 56.871 56.400 0.001 0.000 0.658 75 E CB -2.596 27.104 29.700 0.000 0.000 1.053 75 E HN 0.317 nan 8.360 nan 0.000 0.334 76 P HA 0.543 nan 4.420 nan 0.000 0.274 76 P C -2.659 174.646 177.300 0.008 0.000 1.231 76 P CA -1.655 61.447 63.100 0.003 0.000 0.790 76 P CB 0.880 32.582 31.700 0.003 0.000 0.951 77 P HA 0.113 nan 4.420 nan 0.000 0.285 77 P C 0.801 178.114 177.300 0.022 0.000 1.259 77 P CA -0.437 62.666 63.100 0.006 0.000 0.794 77 P CB 0.582 32.275 31.700 -0.011 0.000 0.940 78 c N 2.348 120.976 118.600 0.047 0.000 2.590 78 c HA 0.364 4.933 4.570 -0.001 0.000 0.272 78 c C 0.867 174.997 174.090 0.066 0.000 1.338 78 c CA 0.093 56.483 56.329 0.102 0.000 1.746 78 c CB -1.025 41.599 42.510 0.189 0.000 2.020 78 c HN 0.482 nan 8.230 nan 0.000 0.531 79 V N -1.317 118.593 119.914 -0.006 0.000 3.181 79 V HA 0.752 4.871 4.120 -0.001 0.000 0.308 79 V C -1.639 174.361 176.094 -0.156 0.000 1.214 79 V CA -0.595 61.649 62.300 -0.094 0.000 1.053 79 V CB 1.758 33.498 31.823 -0.139 0.000 1.069 79 V HN 0.316 nan 8.190 nan 0.000 0.441 80 N N 0.675 119.240 118.700 -0.224 0.000 2.308 80 N HA 0.423 5.162 4.740 -0.001 0.000 0.283 80 N C -1.120 174.166 175.510 -0.373 0.000 1.105 80 N CA -0.612 52.291 53.050 -0.246 0.000 0.840 80 N CB 2.721 41.121 38.487 -0.144 0.000 1.633 80 N HN 1.075 nan 8.380 nan 0.000 0.476 81 K N 0.488 120.610 120.400 -0.463 0.000 2.202 81 K HA 0.426 4.746 4.320 -0.001 0.000 0.264 81 K C -0.135 176.328 176.600 -0.228 0.000 1.010 81 K CA -0.612 55.322 56.287 -0.588 0.000 0.940 81 K CB 1.082 33.167 32.500 -0.691 0.000 0.983 81 K HN 0.171 nan 8.250 nan 0.000 0.475 82 V N 0.352 120.201 119.914 -0.108 0.000 2.627 82 V HA 0.001 4.121 4.120 -0.001 0.000 0.239 82 V C 0.654 176.791 176.094 0.071 0.000 1.077 82 V CA 1.254 63.552 62.300 -0.004 0.000 1.103 82 V CB 0.126 31.962 31.823 0.021 0.000 0.802 82 V HN 1.088 nan 8.190 nan 0.000 0.482 83 S N -1.834 113.963 115.700 0.162 0.000 2.930 83 S HA 0.323 4.793 4.470 -0.001 0.000 0.306 83 S C -1.867 172.863 174.600 0.216 0.000 1.238 83 S CA -0.782 57.525 58.200 0.177 0.000 1.000 83 S CB 1.082 64.353 63.200 0.118 0.000 1.342 83 S HN 0.143 nan 8.310 nan 0.000 0.575 84 D N 0.527 120.966 120.400 0.065 0.000 2.425 84 D HA 0.298 4.938 4.640 -0.001 0.000 0.247 84 D C -0.123 175.842 176.300 -0.559 0.000 1.147 84 D CA 0.895 54.644 54.000 -0.418 0.000 0.879 84 D CB -0.202 40.504 40.800 -0.157 0.000 1.179 84 D HN 0.738 nan 8.370 nan 0.000 0.456 85 W N -0.127 120.321 121.300 -1.420 0.000 1.281 85 W HA -0.261 4.398 4.660 -0.001 0.000 0.233 85 W C 0.764 177.460 176.519 0.294 0.000 0.961 85 W CA 0.345 57.401 57.345 -0.481 0.000 0.387 85 W CB -1.112 28.248 29.460 -0.166 0.000 1.962 85 W HN 0.238 nan 8.180 nan 0.000 1.278 86 K N 1.211 121.898 120.400 0.478 0.000 2.292 86 K HA 0.542 4.861 4.320 -0.001 0.000 0.257 86 K C -0.459 176.356 176.600 0.360 0.000 0.940 86 K CA -0.761 55.802 56.287 0.460 0.000 0.811 86 K CB 1.409 34.044 32.500 0.225 0.000 1.120 86 K HN -0.039 nan 8.250 nan 0.000 0.428 87 L N 0.201 121.579 121.223 0.258 0.000 2.327 87 L HA 0.632 4.972 4.340 -0.001 0.000 0.258 87 L C -0.639 176.187 176.870 -0.074 0.000 1.024 87 L CA -0.542 54.214 54.840 -0.140 0.000 0.825 87 L CB 1.489 43.233 42.059 -0.526 0.000 1.386 87 L HN 0.523 nan 8.230 nan 0.000 0.417 88 E N 1.310 121.410 120.200 -0.167 0.000 2.221 88 E HA 0.517 4.866 4.350 -0.001 0.000 0.268 88 E C -1.137 175.386 176.600 -0.128 0.000 0.933 88 E CA -0.922 55.410 56.400 -0.112 0.000 0.809 88 E CB 2.315 31.960 29.700 -0.092 0.000 1.190 88 E HN 0.508 nan 8.360 nan 0.000 0.406 89 I N 3.859 124.365 120.570 -0.105 0.000 2.321 89 I HA 0.129 4.298 4.170 -0.001 0.000 0.291 89 I C 1.029 177.121 176.117 -0.042 0.000 0.998 89 I CA -0.028 61.200 61.300 -0.120 0.000 1.227 89 I CB 1.024 38.913 38.000 -0.185 0.000 1.368 89 I HN 0.523 nan 8.210 nan 0.000 0.466 90 L N 5.454 126.671 121.223 -0.009 0.000 2.616 90 L HA 0.165 4.505 4.340 -0.001 0.000 0.229 90 L C 0.282 177.183 176.870 0.050 0.000 1.110 90 L CA 0.136 54.984 54.840 0.014 0.000 0.884 90 L CB 0.029 42.090 42.059 0.003 0.000 1.115 90 L HN 0.663 nan 8.230 nan 0.000 0.481 91 Q N -1.463 118.397 119.800 0.101 0.000 2.391 91 Q HA 0.357 4.697 4.340 -0.001 0.000 0.279 91 Q C -1.171 174.945 176.000 0.194 0.000 1.028 91 Q CA -1.007 54.871 55.803 0.125 0.000 0.836 91 Q CB 0.906 29.700 28.738 0.094 0.000 1.414 91 Q HN -0.137 nan 8.270 nan 0.000 0.397 92 N N 0.394 119.166 118.700 0.121 0.000 2.292 92 N HA 0.425 5.165 4.740 -0.001 0.000 0.258 92 N C -0.163 175.374 175.510 0.046 0.000 1.261 92 N CA 1.537 54.631 53.050 0.073 0.000 0.845 92 N CB 0.836 39.366 38.487 0.071 0.000 1.064 92 N HN 0.849 nan 8.380 nan 0.000 0.471 93 G N -0.189 108.630 108.800 0.031 0.000 2.328 93 G HA2 0.337 4.297 3.960 -0.001 0.000 0.295 93 G HA3 0.337 4.297 3.960 -0.001 0.000 0.295 93 G C -1.874 172.976 174.900 -0.083 0.000 1.413 93 G CA -0.894 44.119 45.100 -0.144 0.000 0.817 93 G HN 0.478 nan 8.290 nan 0.000 0.546 94 L N 0.683 121.796 121.223 -0.184 0.000 2.257 94 L HA 0.798 5.137 4.340 -0.001 0.000 0.290 94 L C -1.274 175.514 176.870 -0.137 0.000 1.044 94 L CA -0.709 54.102 54.840 -0.049 0.000 0.810 94 L CB 0.200 42.246 42.059 -0.020 0.000 1.193 94 L HN 0.497 nan 8.230 nan 0.000 0.425 95 Y N 4.857 125.214 120.300 0.095 0.000 2.509 95 Y HA 0.568 5.118 4.550 -0.001 0.000 0.341 95 Y C -0.515 175.497 175.900 0.186 0.000 1.038 95 Y CA -0.930 57.253 58.100 0.138 0.000 1.089 95 Y CB 1.954 40.506 38.460 0.154 0.000 1.241 95 Y HN 0.383 nan 8.280 nan 0.000 0.468 96 L N 5.098 126.549 121.223 0.380 0.000 2.298 96 L HA 0.560 4.900 4.340 -0.001 0.000 0.284 96 L C -1.098 176.044 176.870 0.453 0.000 1.013 96 L CA -0.543 54.501 54.840 0.339 0.000 0.824 96 L CB 0.309 42.507 42.059 0.231 0.000 1.221 96 L HN 0.623 nan 8.230 nan 0.000 0.418 97 I N 6.441 127.277 120.570 0.443 0.000 2.428 97 I HA 0.426 4.595 4.170 -0.001 0.000 0.296 97 I C -0.663 175.723 176.117 0.448 0.000 0.985 97 I CA -0.613 60.945 61.300 0.430 0.000 1.260 97 I CB 1.586 39.758 38.000 0.286 0.000 1.389 97 I HN 0.679 nan 8.210 nan 0.000 0.484 98 Y N 3.257 123.743 120.300 0.308 0.000 2.655 98 Y HA 0.935 5.485 4.550 -0.001 0.000 0.336 98 Y C -0.262 175.783 175.900 0.241 0.000 1.154 98 Y CA -0.698 57.541 58.100 0.231 0.000 1.055 98 Y CB 1.524 40.121 38.460 0.230 0.000 1.295 98 Y HN 0.770 nan 8.280 nan 0.000 0.465 99 G N 0.652 109.592 108.800 0.234 0.000 2.350 99 G HA2 0.416 4.375 3.960 -0.001 0.000 0.282 99 G HA3 0.416 4.375 3.960 -0.001 0.000 0.282 99 G C -2.257 172.474 174.900 -0.282 0.000 1.314 99 G CA -0.450 44.498 45.100 -0.252 0.000 0.915 99 G HN 1.323 nan 8.290 nan 0.000 0.499 100 Q N -1.173 118.349 119.800 -0.463 0.000 2.352 100 Q HA 0.598 4.938 4.340 -0.001 0.000 0.270 100 Q C -1.874 174.123 176.000 -0.006 0.000 1.006 100 Q CA -0.938 54.777 55.803 -0.147 0.000 0.880 100 Q CB 2.214 30.927 28.738 -0.042 0.000 1.392 100 Q HN 0.862 nan 8.270 nan 0.000 0.401 101 V N 2.016 121.972 119.914 0.070 0.000 2.407 101 V HA 0.713 4.832 4.120 -0.001 0.000 0.278 101 V C -0.127 176.056 176.094 0.148 0.000 1.037 101 V CA -0.179 62.204 62.300 0.139 0.000 0.900 101 V CB 1.129 33.043 31.823 0.151 0.000 0.983 101 V HN 0.814 nan 8.190 nan 0.000 0.459 102 A N 6.818 129.732 122.820 0.157 0.000 2.322 102 A HA 0.645 4.965 4.320 -0.001 0.000 0.327 102 A C -1.519 176.142 177.584 0.127 0.000 1.394 102 A CA -1.479 50.633 52.037 0.126 0.000 0.921 102 A CB 0.706 19.779 19.000 0.122 0.000 1.153 102 A HN 0.649 nan 8.150 nan 0.000 0.523 103 P HA -0.299 nan 4.420 nan 0.000 0.219 103 P C 0.715 178.065 177.300 0.084 0.000 1.159 103 P CA 2.250 65.407 63.100 0.096 0.000 0.944 103 P CB -0.051 31.595 31.700 -0.089 0.000 0.792 110 V N -0.015 119.921 119.914 0.036 0.000 2.287 110 V HA 0.384 4.504 4.120 -0.001 0.000 0.248 110 V C 2.108 178.218 176.094 0.026 0.000 1.053 110 V CA 2.484 64.799 62.300 0.026 0.000 1.027 110 V CB -0.632 31.203 31.823 0.019 0.000 0.646 110 V HN 1.292 nan 8.190 nan 0.000 0.447 111 A N 0.063 122.899 122.820 0.027 0.000 2.287 111 A HA 0.622 4.942 4.320 -0.001 0.000 0.273 111 A C -1.994 175.613 177.584 0.040 0.000 1.091 111 A CA -0.962 51.088 52.037 0.021 0.000 0.817 111 A CB -0.386 18.617 19.000 0.006 0.000 1.069 111 A HN 0.435 nan 8.150 nan 0.000 0.492 112 P HA 0.286 nan 4.420 nan 0.000 0.274 112 P C -0.862 176.476 177.300 0.064 0.000 1.237 112 P CA -0.137 62.996 63.100 0.055 0.000 0.793 112 P CB 0.253 31.971 31.700 0.029 0.000 0.977 113 F N 1.691 121.640 119.950 -0.002 0.000 2.404 113 F HA 0.416 4.942 4.527 -0.001 0.000 0.358 113 F C 0.181 175.979 175.800 -0.003 0.000 1.120 113 F CA 0.080 58.081 58.000 0.001 0.000 1.144 113 F CB 0.443 39.443 39.000 0.001 0.000 1.133 113 F HN 0.279 nan 8.300 nan 0.000 0.495 114 E N 4.395 124.108 120.200 -0.811 0.000 2.380 114 E HA 0.529 4.878 4.350 -0.001 0.000 0.281 114 E C -1.904 174.362 176.600 -0.556 0.000 0.999 114 E CA -0.933 55.127 56.400 -0.567 0.000 0.800 114 E CB 2.306 31.864 29.700 -0.237 0.000 1.228 114 E HN 0.527 nan 8.360 nan 0.000 0.436 115 V N 1.718 121.388 119.914 -0.408 0.000 2.709 115 V HA 0.806 4.925 4.120 -0.001 0.000 0.308 115 V C -1.330 174.580 176.094 -0.307 0.000 1.062 115 V CA -0.423 61.664 62.300 -0.355 0.000 0.901 115 V CB 1.749 33.378 31.823 -0.323 0.000 1.003 115 V HN 0.706 nan 8.190 nan 0.000 0.425 116 R N 4.321 124.621 120.500 -0.333 0.000 2.888 116 R HA 0.709 5.048 4.340 -0.001 0.000 0.266 116 R C -1.405 174.662 176.300 -0.388 0.000 1.020 116 R CA -0.851 55.042 56.100 -0.346 0.000 0.963 116 R CB 2.200 32.273 30.300 -0.379 0.000 1.197 116 R HN 0.743 nan 8.270 nan 0.000 0.481 117 L N 2.161 123.105 121.223 -0.465 0.000 2.333 117 L HA 0.519 4.858 4.340 -0.001 0.000 0.280 117 L C -1.533 175.023 176.870 -0.524 0.000 1.004 117 L CA -0.635 53.934 54.840 -0.453 0.000 0.820 117 L CB 1.234 43.031 42.059 -0.438 0.000 1.247 117 L HN 0.643 nan 8.230 nan 0.000 0.416 118 Y N 3.514 123.620 120.300 -0.323 0.000 2.429 118 Y HA 0.348 4.898 4.550 -0.001 0.000 0.342 118 Y C 0.044 175.781 175.900 -0.272 0.000 1.004 118 Y CA -0.546 57.403 58.100 -0.250 0.000 1.075 118 Y CB 1.923 40.271 38.460 -0.187 0.000 1.214 118 Y HN 0.403 nan 8.280 nan 0.000 0.455 119 K N 4.100 124.437 120.400 -0.104 0.000 2.240 119 K HA 0.293 4.612 4.320 -0.001 0.000 0.271 119 K C -0.149 176.456 176.600 0.008 0.000 1.018 119 K CA -0.181 56.052 56.287 -0.090 0.000 0.874 119 K CB 0.275 32.667 32.500 -0.180 0.000 1.098 119 K HN 0.934 nan 8.250 nan 0.000 0.458 120 N N 2.124 120.825 118.700 0.002 0.000 1.347 120 N HA -0.346 4.393 4.740 -0.001 0.000 0.141 120 N C 0.922 176.438 175.510 0.009 0.000 0.677 120 N CA 2.547 55.596 53.050 -0.002 0.000 1.016 120 N CB -1.076 37.411 38.487 -0.000 0.000 1.268 120 N HN 0.686 nan 8.380 nan 0.000 0.487 121 K N 1.158 121.572 120.400 0.022 0.000 2.404 121 K HA 0.109 4.429 4.320 -0.001 0.000 0.194 121 K C -0.050 176.683 176.600 0.223 0.000 1.023 121 K CA 1.078 57.390 56.287 0.041 0.000 1.094 121 K CB -0.157 32.339 32.500 -0.006 0.000 0.841 121 K HN 0.471 nan 8.250 nan 0.000 0.523 122 D N 1.425 121.940 120.400 0.193 0.000 2.313 122 D HA 0.104 4.743 4.640 -0.001 0.000 0.239 122 D C 0.124 176.404 176.300 -0.033 0.000 1.142 122 D CA -0.374 53.680 54.000 0.091 0.000 0.847 122 D CB 1.130 41.933 40.800 0.005 0.000 1.082 122 D HN 0.180 nan 8.370 nan 0.000 0.480 123 M N 3.481 122.894 119.600 -0.312 0.000 2.284 123 M HA 0.002 4.481 4.480 -0.001 0.000 0.351 123 M C 0.464 176.518 176.300 -0.411 0.000 1.443 123 M CA 0.539 55.346 55.300 -0.822 0.000 1.031 123 M CB 0.126 32.348 32.600 -0.631 0.000 1.893 123 M HN 0.506 nan 8.290 nan 0.000 0.456 124 I N 1.355 121.685 120.570 -0.400 0.000 4.403 124 I HA 0.339 4.509 4.170 -0.001 0.000 0.331 124 I C 0.191 176.220 176.117 -0.147 0.000 1.327 124 I CA -0.212 60.958 61.300 -0.217 0.000 1.175 124 I CB 0.318 38.163 38.000 -0.259 0.000 1.165 124 I HN 0.694 nan 8.210 nan 0.000 0.413 125 Q N 1.591 121.254 119.800 -0.229 0.000 2.263 125 Q HA 0.358 4.698 4.340 -0.001 0.000 0.262 125 Q C -1.287 174.585 176.000 -0.214 0.000 0.984 125 Q CA -0.313 55.394 55.803 -0.161 0.000 0.813 125 Q CB 2.580 31.245 28.738 -0.122 0.000 1.299 125 Q HN 0.202 nan 8.270 nan 0.000 0.428 126 T N 3.811 118.274 114.554 -0.153 0.000 2.797 126 T HA 0.533 4.882 4.350 -0.001 0.000 0.279 126 T C -1.139 173.514 174.700 -0.078 0.000 0.991 126 T CA -0.496 61.519 62.100 -0.141 0.000 0.979 126 T CB 0.570 69.364 68.868 -0.124 0.000 0.943 126 T HN 0.444 nan 8.240 nan 0.000 0.444 127 L N 5.605 126.787 121.223 -0.068 0.000 2.445 127 L HA 0.333 4.672 4.340 -0.001 0.000 0.252 127 L C 1.348 178.269 176.870 0.086 0.000 1.105 127 L CA -0.049 54.797 54.840 0.010 0.000 0.943 127 L CB 0.481 42.550 42.059 0.016 0.000 1.277 127 L HN 0.794 nan 8.230 nan 0.000 0.465 128 T N 1.616 116.227 114.554 0.094 0.000 3.434 128 T HA 0.262 4.612 4.350 -0.001 0.000 0.249 128 T C 0.854 175.709 174.700 0.259 0.000 1.050 128 T CA 1.158 63.356 62.100 0.163 0.000 0.952 128 T CB -1.005 67.910 68.868 0.078 0.000 1.046 128 T HN 0.904 nan 8.240 nan 0.000 0.590 129 N N 0.138 119.018 118.700 0.301 0.000 4.817 129 N HA -0.107 4.632 4.740 -0.001 0.000 0.356 129 N C -0.218 175.275 175.510 -0.027 0.000 1.853 129 N CA 0.359 53.476 53.050 0.112 0.000 2.785 129 N CB -1.127 37.344 38.487 -0.028 0.000 0.443 129 N HN 0.315 nan 8.380 nan 0.000 0.727 130 K N 0.209 120.529 120.400 -0.133 0.000 2.817 130 K HA 0.471 4.790 4.320 -0.001 0.000 0.183 130 K C 0.637 177.130 176.600 -0.177 0.000 1.145 130 K CA 0.440 56.661 56.287 -0.109 0.000 1.114 130 K CB 0.162 32.633 32.500 -0.049 0.000 0.767 130 K HN 1.152 nan 8.250 nan 0.000 0.453 131 S N 1.036 116.521 115.700 -0.358 0.000 3.297 131 S HA -0.267 4.202 4.470 -0.001 0.000 0.217 131 S C 0.445 174.937 174.600 -0.181 0.000 0.523 131 S CA 1.419 59.378 58.200 -0.401 0.000 1.359 131 S CB -1.586 61.331 63.200 -0.471 0.000 0.749 131 S HN 0.536 nan 8.310 nan 0.000 0.320 132 K N -0.246 120.084 120.400 -0.116 0.000 2.354 132 K HA 0.906 5.225 4.320 -0.001 0.000 0.238 132 K C 0.047 176.643 176.600 -0.008 0.000 1.068 132 K CA -0.181 56.079 56.287 -0.046 0.000 0.925 132 K CB 0.448 32.933 32.500 -0.026 0.000 1.286 132 K HN 0.963 nan 8.250 nan 0.000 0.500 133 I N 2.183 122.767 120.570 0.023 0.000 2.371 133 I HA 0.535 4.704 4.170 -0.001 0.000 0.290 133 I C 0.347 176.498 176.117 0.057 0.000 1.028 133 I CA -0.706 60.627 61.300 0.055 0.000 1.345 133 I CB -0.063 37.978 38.000 0.068 0.000 1.407 133 I HN 0.693 nan 8.210 nan 0.000 0.501 134 Q N 3.812 123.653 119.800 0.067 0.000 2.413 134 Q HA 0.507 4.846 4.340 -0.001 0.000 0.276 134 Q C -0.825 175.207 176.000 0.053 0.000 1.099 134 Q CA -0.993 54.844 55.803 0.057 0.000 0.814 134 Q CB 1.792 30.563 28.738 0.055 0.000 1.379 134 Q HN 0.750 nan 8.270 nan 0.000 0.436 135 N N 0.734 119.465 118.700 0.052 0.000 2.513 135 N HA 0.195 4.935 4.740 -0.001 0.000 0.268 135 N C -0.958 174.577 175.510 0.041 0.000 1.180 135 N CA -0.257 52.828 53.050 0.058 0.000 0.948 135 N CB 1.409 39.940 38.487 0.073 0.000 1.083 135 N HN 0.541 nan 8.380 nan 0.000 0.455 136 V N 2.797 122.732 119.914 0.034 0.000 2.539 136 V HA 0.901 5.021 4.120 -0.001 0.000 0.292 136 V C 0.816 176.953 176.094 0.073 0.000 1.045 136 V CA 0.829 63.134 62.300 0.010 0.000 0.945 136 V CB 0.266 32.048 31.823 -0.067 0.000 0.993 136 V HN 1.012 nan 8.190 nan 0.000 0.464 137 G N 3.445 112.284 108.800 0.065 0.000 2.460 137 G HA2 0.494 4.453 3.960 -0.001 0.000 0.207 137 G HA3 0.494 4.453 3.960 -0.001 0.000 0.207 137 G C 0.549 175.592 174.900 0.238 0.000 1.170 137 G CA -0.092 45.107 45.100 0.165 0.000 1.151 137 G HN 2.827 nan 8.290 nan 0.000 0.575 138 G N -2.864 106.085 108.800 0.248 0.000 2.361 138 G HA2 0.540 4.499 3.960 -0.001 0.000 0.331 138 G HA3 0.540 4.499 3.960 -0.001 0.000 0.331 138 G C -0.624 174.244 174.900 -0.052 0.000 1.324 138 G CA 0.620 45.757 45.100 0.060 0.000 0.984 138 G HN 1.648 nan 8.290 nan 0.000 0.586 139 T N 0.510 114.838 114.554 -0.377 0.000 2.837 139 T HA 0.725 5.075 4.350 -0.001 0.000 0.285 139 T C -1.210 173.113 174.700 -0.628 0.000 0.984 139 T CA 0.255 62.188 62.100 -0.277 0.000 1.049 139 T CB 0.749 69.536 68.868 -0.135 0.000 0.947 139 T HN 0.499 nan 8.240 nan 0.000 0.472 140 Y N 0.359 120.724 120.300 0.109 0.000 2.480 140 Y HA 0.271 4.820 4.550 -0.001 0.000 0.329 140 Y C 0.103 176.079 175.900 0.126 0.000 1.127 140 Y CA -1.134 57.025 58.100 0.097 0.000 1.037 140 Y CB 1.498 40.002 38.460 0.074 0.000 1.320 140 Y HN 0.537 nan 8.280 nan 0.000 0.446 141 E N 3.799 124.149 120.200 0.251 0.000 2.257 141 E HA 0.403 4.753 4.350 -0.001 0.000 0.278 141 E C -1.093 175.550 176.600 0.071 0.000 1.049 141 E CA -0.095 56.389 56.400 0.140 0.000 0.876 141 E CB 0.727 30.498 29.700 0.118 0.000 1.035 141 E HN 0.396 nan 8.360 nan 0.000 0.419 142 L N 2.969 124.205 121.223 0.023 0.000 2.341 142 L HA 0.495 4.835 4.340 -0.001 0.000 0.267 142 L C -0.427 176.219 176.870 -0.373 0.000 1.009 142 L CA -0.987 53.773 54.840 -0.133 0.000 0.819 142 L CB 1.508 43.468 42.059 -0.166 0.000 1.323 142 L HN 0.545 nan 8.230 nan 0.000 0.425 143 H N -0.727 118.381 119.070 0.064 0.000 2.573 143 H HA 0.392 4.948 4.556 -0.001 0.000 0.351 143 H C -0.620 174.724 175.328 0.027 0.000 1.163 143 H CA -0.820 55.262 56.048 0.056 0.000 1.205 143 H CB 1.847 31.636 29.762 0.044 0.000 1.605 143 H HN 0.209 nan 8.280 nan 0.000 0.525 144 V N 2.109 122.114 119.914 0.151 0.000 2.625 144 V HA 0.055 4.175 4.120 -0.001 0.000 0.305 144 V C 1.482 177.617 176.094 0.068 0.000 1.055 144 V CA 1.847 64.195 62.300 0.081 0.000 1.209 144 V CB -0.111 31.756 31.823 0.073 0.000 0.877 144 V HN 1.209 nan 8.190 nan 0.000 0.489 145 G N 3.155 111.971 108.800 0.026 0.000 2.213 145 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.236 145 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.236 145 G C 0.011 174.914 174.900 0.006 0.000 0.991 145 G CA 0.084 45.191 45.100 0.013 0.000 0.629 145 G HN 0.677 nan 8.290 nan 0.000 0.517 146 D N 1.345 121.751 120.400 0.009 0.000 2.361 146 D HA 0.522 5.161 4.640 -0.001 0.000 0.239 146 D C 0.904 177.182 176.300 -0.037 0.000 1.200 146 D CA 1.393 55.386 54.000 -0.011 0.000 0.915 146 D CB 1.146 41.933 40.800 -0.022 0.000 1.170 146 D HN 0.554 nan 8.370 nan 0.000 0.444 147 T N -1.543 112.991 114.554 -0.034 0.000 2.886 147 T HA 0.580 4.929 4.350 -0.001 0.000 0.292 147 T C -0.392 174.295 174.700 -0.022 0.000 1.012 147 T CA -0.956 61.130 62.100 -0.022 0.000 0.982 147 T CB 1.043 69.903 68.868 -0.014 0.000 1.018 147 T HN 0.107 nan 8.240 nan 0.000 0.451 148 I N 4.155 124.737 120.570 0.020 0.000 2.378 148 I HA 0.551 4.721 4.170 -0.001 0.000 0.291 148 I C -0.433 175.701 176.117 0.029 0.000 0.992 148 I CA -0.403 60.869 61.300 -0.047 0.000 1.154 148 I CB 1.314 39.272 38.000 -0.071 0.000 1.315 148 I HN 0.952 nan 8.210 nan 0.000 0.448 149 D N 6.178 126.533 120.400 -0.075 0.000 2.570 149 D HA 0.379 5.019 4.640 -0.001 0.000 0.244 149 D C -1.659 174.517 176.300 -0.207 0.000 1.178 149 D CA -0.628 53.346 54.000 -0.042 0.000 0.881 149 D CB 2.586 43.468 40.800 0.136 0.000 1.453 149 D HN 0.207 nan 8.370 nan 0.000 0.447 150 L N 1.182 122.274 121.223 -0.218 0.000 2.298 150 L HA 0.534 4.874 4.340 -0.001 0.000 0.284 150 L C -1.199 175.294 176.870 -0.627 0.000 1.013 150 L CA -0.438 54.127 54.840 -0.460 0.000 0.824 150 L CB 0.758 42.519 42.059 -0.497 0.000 1.221 150 L HN 0.411 nan 8.230 nan 0.000 0.418 151 I N 5.222 125.421 120.570 -0.618 0.000 2.406 151 I HA 0.394 4.563 4.170 -0.001 0.000 0.290 151 I C -0.807 174.882 176.117 -0.713 0.000 0.999 151 I CA -0.089 60.855 61.300 -0.592 0.000 1.124 151 I CB 1.400 39.286 38.000 -0.190 0.000 1.289 151 I HN 0.328 nan 8.210 nan 0.000 0.441 152 F N 4.528 124.319 119.950 -0.265 0.000 2.404 152 F HA 0.328 4.854 4.527 -0.001 0.000 0.345 152 F C 1.548 177.223 175.800 -0.209 0.000 1.110 152 F CA -0.465 57.365 58.000 -0.283 0.000 1.130 152 F CB 0.555 39.368 39.000 -0.311 0.000 1.129 152 F HN 0.431 nan 8.300 nan 0.000 0.500 153 N N 0.638 119.283 118.700 -0.091 0.000 2.258 153 N HA -0.151 4.588 4.740 -0.001 0.000 0.187 153 N C 0.255 175.745 175.510 -0.034 0.000 1.012 153 N CA 1.023 54.023 53.050 -0.082 0.000 0.870 153 N CB 0.107 38.514 38.487 -0.132 0.000 0.977 153 N HN 0.590 nan 8.380 nan 0.000 0.434 154 S N -2.875 112.816 115.700 -0.014 0.000 2.595 154 S HA 0.632 5.101 4.470 -0.001 0.000 0.270 154 S C -1.017 173.560 174.600 -0.039 0.000 1.145 154 S CA -0.140 58.054 58.200 -0.010 0.000 0.825 154 S CB 0.817 64.009 63.200 -0.014 0.000 1.107 154 S HN 0.142 nan 8.310 nan 0.000 0.461 159 L N -0.601 120.619 121.223 -0.006 0.000 2.892 159 L HA 0.842 5.181 4.340 -0.001 0.000 0.269 159 L C -0.901 175.946 176.870 -0.039 0.000 1.058 159 L CA -0.713 54.148 54.840 0.035 0.000 0.923 159 L CB 1.966 44.058 42.059 0.054 0.000 1.518 159 L HN 0.886 nan 8.230 nan 0.000 0.402 160 K N 0.243 120.656 120.400 0.022 0.000 2.502 160 K HA 0.408 4.728 4.320 -0.001 0.000 0.252 160 K C -0.344 176.295 176.600 0.065 0.000 1.043 160 K CA -0.686 55.623 56.287 0.036 0.000 0.999 160 K CB 0.737 33.273 32.500 0.060 0.000 1.343 160 K HN 0.663 nan 8.250 nan 0.000 0.513 161 N N 0.408 119.158 118.700 0.083 0.000 2.644 161 N HA 0.088 4.827 4.740 -0.001 0.000 0.313 161 N C -1.302 174.287 175.510 0.131 0.000 1.863 161 N CA 0.085 53.210 53.050 0.126 0.000 0.918 161 N CB -0.153 38.414 38.487 0.133 0.000 1.320 161 N HN 0.622 nan 8.380 nan 0.000 0.490 162 N N -0.066 118.728 118.700 0.157 0.000 2.546 162 N HA 0.172 4.912 4.740 -0.001 0.000 0.286 162 N C -0.466 175.238 175.510 0.323 0.000 1.259 162 N CA -0.161 53.009 53.050 0.201 0.000 0.939 162 N CB 0.480 39.056 38.487 0.150 0.000 1.243 162 N HN 0.035 nan 8.380 nan 0.000 0.511 163 T N 0.916 115.688 114.554 0.364 0.000 2.841 163 T HA 0.662 5.011 4.350 -0.001 0.000 0.285 163 T C -1.380 173.702 174.700 0.637 0.000 0.991 163 T CA -0.268 62.083 62.100 0.419 0.000 0.966 163 T CB 0.395 69.462 68.868 0.332 0.000 0.962 163 T HN 0.552 nan 8.240 nan 0.000 0.438 164 Y N 0.331 120.890 120.300 0.431 0.000 2.689 164 Y HA 0.835 5.384 4.550 -0.001 0.000 0.333 164 Y C -2.047 174.136 175.900 0.472 0.000 1.208 164 Y CA -2.259 56.095 58.100 0.424 0.000 1.055 164 Y CB 0.913 39.445 38.460 0.121 0.000 1.304 164 Y HN 0.762 nan 8.280 nan 0.000 0.455 165 W N 0.674 122.068 121.300 0.157 0.000 3.213 165 W HA 0.849 5.508 4.660 -0.001 0.000 0.318 165 W C -1.308 175.107 176.519 -0.174 0.000 1.248 165 W CA -1.358 55.913 57.345 -0.123 0.000 1.187 165 W CB 1.506 30.935 29.460 -0.052 0.000 1.403 165 W HN 1.200 nan 8.180 nan 0.000 0.556 166 G N 1.009 109.617 108.800 -0.321 0.000 2.649 166 G HA2 0.712 4.671 3.960 -0.001 0.000 0.290 166 G HA3 0.712 4.671 3.960 -0.001 0.000 0.290 166 G C -2.521 172.123 174.900 -0.427 0.000 1.426 166 G CA -1.001 43.701 45.100 -0.664 0.000 0.794 166 G HN 0.800 nan 8.290 nan 0.000 0.483 167 I N -0.124 120.491 120.570 0.074 0.000 2.692 167 I HA 0.740 4.909 4.170 -0.001 0.000 0.293 167 I C -1.681 174.733 176.117 0.496 0.000 1.200 167 I CA -1.113 60.441 61.300 0.422 0.000 1.036 167 I CB 2.100 40.333 38.000 0.388 0.000 1.258 167 I HN 0.578 nan 8.210 nan 0.000 0.421 168 I N 7.341 128.222 120.570 0.518 0.000 2.619 168 I HA 0.400 4.569 4.170 -0.001 0.000 0.292 168 I C -1.824 174.459 176.117 0.276 0.000 1.100 168 I CA -0.885 60.638 61.300 0.372 0.000 1.043 168 I CB 2.030 40.194 38.000 0.272 0.000 1.239 168 I HN 0.545 nan 8.210 nan 0.000 0.420 169 L N 7.912 129.195 121.223 0.099 0.000 2.261 169 L HA 0.405 4.745 4.340 -0.001 0.000 0.289 169 L C -0.028 176.739 176.870 -0.172 0.000 1.059 169 L CA 0.172 54.855 54.840 -0.263 0.000 0.816 169 L CB 0.968 42.836 42.059 -0.317 0.000 1.191 169 L HN 0.731 nan 8.230 nan 0.000 0.431 170 L N 4.856 125.982 121.223 -0.161 0.000 2.156 170 L HA 0.319 4.659 4.340 -0.001 0.000 0.208 170 L C 0.777 177.587 176.870 -0.101 0.000 1.095 170 L CA 0.793 55.584 54.840 -0.081 0.000 0.770 170 L CB -0.373 41.664 42.059 -0.036 0.000 0.914 170 L HN 0.841 nan 8.230 nan 0.000 0.439 171 A N 0.500 123.223 122.820 -0.163 0.000 2.580 171 A HA 0.440 4.760 4.320 -0.001 0.000 0.301 171 A C -1.515 175.953 177.584 -0.192 0.000 1.054 171 A CA -0.778 51.177 52.037 -0.137 0.000 0.751 171 A CB 0.519 19.469 19.000 -0.084 0.000 1.275 171 A HN 0.198 nan 8.150 nan 0.000 0.403 172 N N 2.420 121.014 118.700 -0.176 0.000 2.841 172 N HA 0.463 5.202 4.740 -0.001 0.000 0.257 172 N C -2.724 172.646 175.510 -0.234 0.000 1.396 172 N CA -1.013 51.920 53.050 -0.195 0.000 0.823 172 N CB 0.880 39.279 38.487 -0.146 0.000 1.162 172 N HN 0.534 nan 8.380 nan 0.000 0.503 173 P HA 0.278 nan 4.420 nan 0.000 0.286 173 P C 1.060 177.955 177.300 -0.675 0.000 1.261 173 P CA -0.223 62.548 63.100 -0.548 0.000 0.821 173 P CB 1.260 32.459 31.700 -0.835 0.000 1.013 174 Q N 2.904 122.478 119.800 -0.377 0.000 2.165 174 Q HA -0.190 4.149 4.340 -0.001 0.000 0.215 174 Q C 1.138 177.072 176.000 -0.111 0.000 1.010 174 Q CA 2.271 57.974 55.803 -0.168 0.000 0.896 174 Q CB -1.904 26.818 28.738 -0.027 0.000 0.956 174 Q HN 0.706 nan 8.270 nan 0.000 0.413 175 F N 0.000 119.971 119.950 0.035 0.000 2.286 175 F HA 0.000 4.527 4.527 0.000 0.000 0.279 175 F CA 0.000 58.027 58.000 0.045 0.000 1.383 175 F CB 0.000 39.022 39.000 0.036 0.000 1.145 175 F HN 0.000 nan 8.300 nan 0.000 0.574