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 3lf4_1_B DATA FIRST_RESID 69 DATA SEQUENCE SRAYVKHPAD IPDYWKLSFP EGFKWERVMN FEDGGVVTVT QDSSLQDGEF DATA SEQUENCE IYKVKLRGTN FPSDGPVMQK KTMGWEAISE RMYPEDGALK GEIKQRLKLK DATA SEQUENCE DGGHYDAEVK TTYKAKKPVQ LPGAYNVNIK LDITSHNEDY TIVEQYERAE DATA SEQUENCE GRHSTGGMD 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 69 S HA 0.000 nan 4.470 nan 0.000 0.327 69 S C 0.000 174.591 174.600 -0.015 0.000 1.055 69 S CA 0.000 58.144 58.200 -0.093 0.000 1.107 69 S CB 0.000 63.234 63.200 0.056 0.000 0.593 70 R N 1.194 121.621 120.500 -0.122 0.000 2.307 70 R HA 0.206 4.502 4.340 -0.074 0.000 0.199 70 R C 2.043 178.165 176.300 -0.296 0.000 1.000 70 R CA 0.969 56.713 56.100 -0.593 0.000 1.023 70 R CB -0.838 28.537 30.300 -1.540 0.000 0.908 70 R HN 0.608 nan 8.270 nan 0.000 0.473 71 A N 0.170 123.019 122.820 0.049 0.000 2.172 71 A HA -0.107 4.169 4.320 -0.074 0.000 0.216 71 A C 0.466 177.954 177.584 -0.159 0.000 1.154 71 A CA 0.750 52.760 52.037 -0.045 0.000 0.701 71 A CB -0.310 18.285 19.000 -0.675 0.000 0.789 71 A HN 0.245 nan 8.150 nan 0.000 0.465 72 Y N -0.439 119.826 120.300 -0.059 0.000 2.833 72 Y HA 0.395 4.891 4.550 -0.090 0.000 0.339 72 Y C -0.109 175.769 175.900 -0.038 0.000 1.032 72 Y CA -0.610 57.483 58.100 -0.013 0.000 1.450 72 Y CB 0.179 38.625 38.460 -0.022 0.000 1.296 72 Y HN -0.041 nan 8.280 nan 0.000 0.535 73 V N 1.326 121.302 119.914 0.103 0.000 2.370 73 V HA 0.177 4.252 4.120 -0.074 0.000 0.279 73 V C 0.206 176.406 176.094 0.177 0.000 1.029 73 V CA -1.510 60.833 62.300 0.073 0.000 0.870 73 V CB 1.539 33.376 31.823 0.022 0.000 0.984 73 V HN 0.234 nan 8.190 nan 0.000 0.451 74 K N 3.896 124.334 120.400 0.063 0.000 2.412 74 K HA 0.180 4.456 4.320 -0.074 0.000 0.284 74 K C -0.767 175.825 176.600 -0.015 0.000 1.046 74 K CA 0.009 56.340 56.287 0.073 0.000 0.999 74 K CB 0.117 32.640 32.500 0.038 0.000 0.941 74 K HN 0.767 nan 8.250 nan 0.000 0.474 75 H N 3.447 122.553 119.070 0.060 0.000 2.524 75 H HA 0.340 4.851 4.556 -0.075 0.000 0.353 75 H C -2.117 173.217 175.328 0.010 0.000 1.136 75 H CA -1.653 54.411 56.048 0.026 0.000 1.193 75 H CB 1.337 31.097 29.762 -0.003 0.000 1.558 75 H HN 0.597 nan 8.280 nan 0.000 0.515 76 P HA 0.054 nan 4.420 nan 0.000 0.269 76 P C 0.279 177.629 177.300 0.083 0.000 1.217 76 P CA -0.134 63.021 63.100 0.091 0.000 0.783 76 P CB 0.712 32.488 31.700 0.127 0.000 0.898 77 A N 2.005 124.869 122.820 0.074 0.000 1.972 77 A HA -0.180 4.096 4.320 -0.074 0.000 0.219 77 A C 1.375 178.980 177.584 0.035 0.000 1.169 77 A CA 1.938 54.003 52.037 0.047 0.000 0.635 77 A CB -1.056 17.968 19.000 0.039 0.000 0.810 77 A HN 0.686 nan 8.150 nan 0.000 0.446 78 D N -0.971 119.471 120.400 0.070 0.000 2.328 78 D HA 0.171 4.767 4.640 -0.074 0.000 0.221 78 D C 0.152 176.462 176.300 0.016 0.000 1.072 78 D CA -0.047 53.992 54.000 0.064 0.000 0.850 78 D CB -0.339 40.525 40.800 0.106 0.000 0.922 78 D HN 0.432 nan 8.370 nan 0.000 0.516 79 I N 1.137 121.665 120.570 -0.071 0.000 2.389 79 I HA 0.277 4.402 4.170 -0.074 0.000 0.288 79 I C -2.455 173.528 176.117 -0.224 0.000 0.999 79 I CA -2.538 58.620 61.300 -0.236 0.000 1.129 79 I CB 1.981 39.687 38.000 -0.489 0.000 1.288 79 I HN -0.352 nan 8.210 nan 0.000 0.444 80 P HA -0.006 nan 4.420 nan 0.000 0.267 80 P C -0.638 176.429 177.300 -0.388 0.000 1.209 80 P CA -0.115 62.847 63.100 -0.229 0.000 0.763 80 P CB 0.458 32.059 31.700 -0.164 0.000 0.816 81 D N 2.748 122.887 120.400 -0.434 0.000 2.435 81 D HA -0.025 4.571 4.640 -0.074 0.000 0.230 81 D C 0.792 176.857 176.300 -0.391 0.000 1.215 81 D CA -0.336 53.249 54.000 -0.693 0.000 0.947 81 D CB -0.156 40.375 40.800 -0.450 0.000 1.048 81 D HN 0.313 nan 8.370 nan 0.000 0.512 82 Y N 4.196 124.096 120.300 -0.667 0.000 2.114 82 Y HA -0.225 4.282 4.550 -0.072 0.000 0.282 82 Y C 1.640 177.208 175.900 -0.554 0.000 1.165 82 Y CA 1.746 59.443 58.100 -0.672 0.000 1.148 82 Y CB -0.034 37.812 38.460 -1.024 0.000 0.972 82 Y HN 0.484 nan 8.280 nan 0.000 0.504 83 W N 0.372 121.520 121.300 -0.254 0.000 2.381 83 W HA -0.150 4.465 4.660 -0.075 0.000 0.301 83 W C 2.233 178.716 176.519 -0.061 0.000 1.205 83 W CA 1.507 58.624 57.345 -0.381 0.000 1.285 83 W CB -0.797 28.402 29.460 -0.436 0.000 1.133 83 W HN 0.132 nan 8.180 nan 0.000 0.521 84 K N 0.385 120.927 120.400 0.238 0.000 2.097 84 K HA -0.109 4.167 4.320 -0.074 0.000 0.205 84 K C 2.030 178.755 176.600 0.208 0.000 1.050 84 K CA 1.063 57.549 56.287 0.333 0.000 0.938 84 K CB -0.628 31.987 32.500 0.192 0.000 0.718 84 K HN 0.135 nan 8.250 nan 0.000 0.442 85 L N 1.260 122.473 121.223 -0.017 0.000 2.191 85 L HA -0.164 4.131 4.340 -0.074 0.000 0.212 85 L C 2.452 179.249 176.870 -0.122 0.000 1.103 85 L CA 1.143 55.937 54.840 -0.077 0.000 0.769 85 L CB -0.601 41.363 42.059 -0.158 0.000 0.908 85 L HN 0.246 nan 8.230 nan 0.000 0.438 86 S N -0.728 114.825 115.700 -0.246 0.000 2.474 86 S HA -0.059 4.367 4.470 -0.074 0.000 0.235 86 S C 0.695 175.150 174.600 -0.242 0.000 0.997 86 S CA 0.071 58.084 58.200 -0.312 0.000 0.949 86 S CB -0.597 62.370 63.200 -0.389 0.000 0.766 86 S HN 0.150 nan 8.310 nan 0.000 0.517 87 F N 2.561 122.572 119.950 0.102 0.000 2.410 87 F HA 0.361 4.858 4.527 -0.049 0.000 0.334 87 F C -1.125 174.712 175.800 0.061 0.000 1.134 87 F CA -2.173 55.900 58.000 0.122 0.000 1.227 87 F CB 0.584 39.704 39.000 0.201 0.000 1.194 87 F HN -0.030 nan 8.300 nan 0.000 0.571 88 P HA -0.003 nan 4.420 nan 0.000 0.240 88 P C 0.695 178.170 177.300 0.292 0.000 1.190 88 P CA 0.797 64.103 63.100 0.343 0.000 0.781 88 P CB 0.233 32.031 31.700 0.163 0.000 0.931 89 E N 0.375 120.652 120.200 0.128 0.000 2.031 89 E HA 0.134 4.440 4.350 -0.074 0.000 0.193 89 E C 1.453 178.053 176.600 -0.000 0.000 0.994 89 E CA 1.674 58.105 56.400 0.051 0.000 0.800 89 E CB -0.851 28.850 29.700 0.001 0.000 0.752 89 E HN 0.300 nan 8.360 nan 0.000 0.447 90 G N -0.849 107.829 108.800 -0.204 0.000 2.472 90 G HA2 -0.004 3.912 3.960 -0.074 0.000 0.205 90 G HA3 -0.004 3.912 3.960 -0.074 0.000 0.205 90 G C -0.671 174.090 174.900 -0.233 0.000 1.270 90 G CA -0.482 44.290 45.100 -0.547 0.000 0.974 90 G HN 0.412 nan 8.290 nan 0.000 0.542 91 F N -1.776 118.075 119.950 -0.166 0.000 2.711 91 F HA 0.928 5.411 4.527 -0.074 0.000 0.313 91 F C -0.601 175.263 175.800 0.107 0.000 1.141 91 F CA -1.380 56.617 58.000 -0.006 0.000 0.941 91 F CB 1.314 40.355 39.000 0.068 0.000 1.349 91 F HN 0.658 nan 8.300 nan 0.000 0.464 92 K N 1.054 121.684 120.400 0.383 0.000 2.395 92 K HA 0.579 4.854 4.320 -0.074 0.000 0.247 92 K C -1.724 175.170 176.600 0.490 0.000 0.973 92 K CA -0.776 55.647 56.287 0.226 0.000 0.828 92 K CB 2.679 35.236 32.500 0.094 0.000 1.272 92 K HN 0.826 nan 8.250 nan 0.000 0.439 93 W N 0.466 121.889 121.300 0.204 0.000 3.118 93 W HA 0.545 5.158 4.660 -0.078 0.000 0.328 93 W C -1.368 175.133 176.519 -0.030 0.000 1.239 93 W CA -0.639 56.746 57.345 0.067 0.000 1.176 93 W CB 1.030 30.505 29.460 0.024 0.000 1.433 93 W HN 0.480 nan 8.180 nan 0.000 0.562 94 E N 1.877 122.243 120.200 0.276 0.000 2.275 94 E HA 0.458 4.764 4.350 -0.074 0.000 0.270 94 E C -1.304 175.397 176.600 0.168 0.000 0.882 94 E CA -1.004 55.500 56.400 0.172 0.000 0.758 94 E CB 3.701 33.436 29.700 0.059 0.000 1.195 94 E HN 0.395 nan 8.360 nan 0.000 0.419 95 R N 2.027 122.651 120.500 0.208 0.000 2.686 95 R HA 0.591 4.886 4.340 -0.074 0.000 0.286 95 R C -1.659 174.676 176.300 0.057 0.000 0.969 95 R CA -0.579 55.580 56.100 0.100 0.000 0.898 95 R CB 1.659 32.068 30.300 0.180 0.000 1.183 95 R HN 0.302 nan 8.270 nan 0.000 0.456 96 V N 5.477 125.387 119.914 -0.005 0.000 2.540 96 V HA 0.477 4.553 4.120 -0.074 0.000 0.302 96 V C -0.340 175.722 176.094 -0.053 0.000 1.035 96 V CA -0.682 61.614 62.300 -0.006 0.000 0.873 96 V CB 1.897 33.709 31.823 -0.017 0.000 0.992 96 V HN 0.783 nan 8.190 nan 0.000 0.428 97 M N 4.627 124.198 119.600 -0.047 0.000 2.181 97 M HA 0.509 4.945 4.480 -0.074 0.000 0.323 97 M C -0.748 175.427 176.300 -0.208 0.000 1.004 97 M CA -0.399 54.791 55.300 -0.183 0.000 0.941 97 M CB 1.614 34.112 32.600 -0.170 0.000 1.579 97 M HN 0.467 nan 8.290 nan 0.000 0.427 98 N N 3.085 121.615 118.700 -0.283 0.000 2.444 98 N HA 0.488 5.184 4.740 -0.074 0.000 0.262 98 N C -1.539 173.790 175.510 -0.302 0.000 0.974 98 N CA -0.055 52.881 53.050 -0.191 0.000 0.933 98 N CB 1.169 39.588 38.487 -0.113 0.000 1.137 98 N HN 0.425 nan 8.380 nan 0.000 0.498 99 F N 0.585 120.493 119.950 -0.069 0.000 2.399 99 F HA 0.175 4.657 4.527 -0.075 0.000 0.328 99 F C 2.078 177.822 175.800 -0.093 0.000 1.084 99 F CA -0.710 57.202 58.000 -0.147 0.000 1.053 99 F CB 1.238 40.176 39.000 -0.104 0.000 1.209 99 F HN 0.487 nan 8.300 nan 0.000 0.502 100 E N -0.080 120.163 120.200 0.073 0.000 2.333 100 E HA -0.210 4.096 4.350 -0.074 0.000 0.198 100 E C 0.456 177.154 176.600 0.163 0.000 1.007 100 E CA 1.481 57.942 56.400 0.102 0.000 0.845 100 E CB -0.382 29.381 29.700 0.105 0.000 0.766 100 E HN 0.681 nan 8.360 nan 0.000 0.507 101 D N -0.507 120.054 120.400 0.268 0.000 2.358 101 D HA 0.134 4.730 4.640 -0.074 0.000 0.224 101 D C 1.237 177.608 176.300 0.119 0.000 1.123 101 D CA 0.309 54.434 54.000 0.209 0.000 0.833 101 D CB 0.479 41.435 40.800 0.259 0.000 0.946 101 D HN 0.326 nan 8.370 nan 0.000 0.505 102 G N -0.714 108.136 108.800 0.082 0.000 2.195 102 G HA2 -0.170 3.746 3.960 -0.074 0.000 0.246 102 G HA3 -0.170 3.746 3.960 -0.074 0.000 0.246 102 G C 0.687 175.529 174.900 -0.097 0.000 0.984 102 G CA -0.130 44.973 45.100 0.004 0.000 0.633 102 G HN 0.780 nan 8.290 nan 0.000 0.525 103 G N -0.429 108.277 108.800 -0.158 0.000 2.398 103 G HA2 0.579 4.495 3.960 -0.074 0.000 0.246 103 G HA3 0.579 4.495 3.960 -0.074 0.000 0.246 103 G C -0.245 174.445 174.900 -0.349 0.000 1.289 103 G CA 0.546 45.186 45.100 -0.767 0.000 0.869 103 G HN 1.081 nan 8.290 nan 0.000 0.543 104 V N 2.259 121.908 119.914 -0.442 0.000 2.656 104 V HA 0.488 4.564 4.120 -0.074 0.000 0.307 104 V C -0.342 175.818 176.094 0.110 0.000 1.051 104 V CA -0.698 61.572 62.300 -0.050 0.000 0.893 104 V CB 2.055 33.847 31.823 -0.052 0.000 0.999 104 V HN 0.564 nan 8.190 nan 0.000 0.426 105 V N 3.355 123.422 119.914 0.255 0.000 2.487 105 V HA 0.653 4.729 4.120 -0.074 0.000 0.298 105 V C 0.075 176.266 176.094 0.162 0.000 1.028 105 V CA -0.411 62.060 62.300 0.285 0.000 0.860 105 V CB 2.241 34.321 31.823 0.429 0.000 0.991 105 V HN 1.040 nan 8.190 nan 0.000 0.427 106 T N 2.044 116.675 114.554 0.129 0.000 2.829 106 T HA 0.867 5.173 4.350 -0.074 0.000 0.280 106 T C -0.855 173.904 174.700 0.098 0.000 0.999 106 T CA -0.695 61.461 62.100 0.093 0.000 0.983 106 T CB 1.765 70.668 68.868 0.058 0.000 0.968 106 T HN 0.362 nan 8.240 nan 0.000 0.446 107 V N 2.721 122.699 119.914 0.106 0.000 2.841 107 V HA 0.799 4.875 4.120 -0.074 0.000 0.310 107 V C 0.117 176.208 176.094 -0.006 0.000 1.090 107 V CA -0.873 61.476 62.300 0.081 0.000 0.930 107 V CB 2.169 34.119 31.823 0.211 0.000 1.014 107 V HN 1.300 nan 8.190 nan 0.000 0.425 108 T N 0.839 115.304 114.554 -0.149 0.000 2.907 108 T HA 0.795 5.101 4.350 -0.074 0.000 0.292 108 T C -1.022 173.359 174.700 -0.531 0.000 1.043 108 T CA -0.693 61.244 62.100 -0.272 0.000 1.003 108 T CB 2.530 71.312 68.868 -0.144 0.000 1.084 108 T HN 0.671 nan 8.240 nan 0.000 0.483 109 Q N 0.907 120.247 119.800 -0.768 0.000 2.379 109 Q HA 0.324 4.620 4.340 -0.074 0.000 0.278 109 Q C -2.191 173.495 176.000 -0.524 0.000 1.068 109 Q CA -0.526 54.778 55.803 -0.831 0.000 0.816 109 Q CB 2.840 30.591 28.738 -1.646 0.000 1.387 109 Q HN 0.938 nan 8.270 nan 0.000 0.413 110 D N 1.187 121.397 120.400 -0.315 0.000 2.502 110 D HA 0.434 5.030 4.640 -0.074 0.000 0.249 110 D C -1.392 174.814 176.300 -0.156 0.000 1.092 110 D CA -0.136 53.746 54.000 -0.197 0.000 0.839 110 D CB 1.725 42.462 40.800 -0.106 0.000 1.264 110 D HN 0.378 nan 8.370 nan 0.000 0.511 111 S N 1.533 117.063 115.700 -0.284 0.000 2.473 111 S HA 0.635 5.060 4.470 -0.074 0.000 0.307 111 S C -0.403 174.184 174.600 -0.022 0.000 1.094 111 S CA -0.659 57.441 58.200 -0.166 0.000 1.070 111 S CB 1.517 64.265 63.200 -0.752 0.000 1.019 111 S HN 0.592 nan 8.310 nan 0.000 0.480 112 S N 2.070 117.919 115.700 0.248 0.000 2.720 112 S HA 0.815 5.240 4.470 -0.074 0.000 0.287 112 S C -1.555 173.296 174.600 0.419 0.000 1.168 112 S CA -0.899 57.494 58.200 0.322 0.000 0.832 112 S CB 1.194 64.477 63.200 0.138 0.000 1.166 112 S HN 0.478 nan 8.310 nan 0.000 0.493 113 L N 1.281 122.696 121.223 0.319 0.000 2.342 113 L HA 0.605 4.901 4.340 -0.074 0.000 0.276 113 L C -1.265 175.611 176.870 0.010 0.000 0.997 113 L CA -0.033 54.856 54.840 0.081 0.000 0.838 113 L CB 1.072 43.138 42.059 0.013 0.000 1.224 113 L HN 0.878 nan 8.230 nan 0.000 0.416 114 Q N 3.417 123.187 119.800 -0.050 0.000 2.347 114 Q HA 0.432 4.727 4.340 -0.074 0.000 0.271 114 Q C -0.746 175.206 176.000 -0.079 0.000 1.064 114 Q CA -0.837 54.939 55.803 -0.045 0.000 0.800 114 Q CB 2.013 30.741 28.738 -0.017 0.000 1.304 114 Q HN 0.595 nan 8.270 nan 0.000 0.438 115 D N 1.025 121.385 120.400 -0.068 0.000 2.772 115 D HA -0.179 4.416 4.640 -0.074 0.000 0.233 115 D C 0.760 176.997 176.300 -0.105 0.000 1.143 115 D CA 1.912 55.870 54.000 -0.070 0.000 0.700 115 D CB -1.027 39.740 40.800 -0.056 0.000 1.076 115 D HN 1.067 nan 8.370 nan 0.000 0.430 116 G N -0.584 108.132 108.800 -0.139 0.000 2.175 116 G HA2 -0.341 3.575 3.960 -0.074 0.000 0.265 116 G HA3 -0.341 3.575 3.960 -0.074 0.000 0.265 116 G C 0.196 174.919 174.900 -0.295 0.000 0.979 116 G CA 0.945 45.926 45.100 -0.198 0.000 0.663 116 G HN 0.570 nan 8.290 nan 0.000 0.533 117 E N -1.257 118.768 120.200 -0.292 0.000 2.336 117 E HA 0.627 4.933 4.350 -0.074 0.000 0.267 117 E C -0.533 175.827 176.600 -0.400 0.000 0.906 117 E CA -1.122 55.066 56.400 -0.353 0.000 0.781 117 E CB 1.218 30.809 29.700 -0.181 0.000 1.261 117 E HN 0.123 nan 8.360 nan 0.000 0.436 118 F N 1.421 121.243 119.950 -0.214 0.000 2.429 118 F HA 0.246 4.760 4.527 -0.021 0.000 0.348 118 F C 0.417 175.988 175.800 -0.382 0.000 1.109 118 F CA -0.484 57.340 58.000 -0.293 0.000 1.232 118 F CB 0.603 39.408 39.000 -0.326 0.000 1.157 118 F HN 0.084 nan 8.300 nan 0.000 0.564 119 I N 3.969 124.494 120.570 -0.076 0.000 2.418 119 I HA 0.244 4.370 4.170 -0.074 0.000 0.287 119 I C -1.000 175.124 176.117 0.012 0.000 1.008 119 I CA -0.985 60.255 61.300 -0.101 0.000 1.104 119 I CB 1.256 39.249 38.000 -0.012 0.000 1.264 119 I HN 0.408 nan 8.210 nan 0.000 0.438 120 Y N 4.701 125.040 120.300 0.065 0.000 2.364 120 Y HA 0.531 5.051 4.550 -0.051 0.000 0.340 120 Y C 0.044 175.933 175.900 -0.018 0.000 0.975 120 Y CA -1.619 56.491 58.100 0.016 0.000 1.089 120 Y CB 1.514 40.005 38.460 0.051 0.000 1.192 120 Y HN 0.334 nan 8.280 nan 0.000 0.454 121 K N 2.258 122.712 120.400 0.090 0.000 2.358 121 K HA 0.728 5.004 4.320 -0.074 0.000 0.260 121 K C -1.349 175.208 176.600 -0.072 0.000 0.956 121 K CA -0.481 55.812 56.287 0.011 0.000 0.834 121 K CB 1.792 34.285 32.500 -0.013 0.000 1.102 121 K HN 0.393 nan 8.250 nan 0.000 0.431 122 V N 2.966 122.843 119.914 -0.061 0.000 2.604 122 V HA 0.526 4.602 4.120 -0.074 0.000 0.305 122 V C -0.699 175.349 176.094 -0.077 0.000 1.043 122 V CA -1.065 61.160 62.300 -0.126 0.000 0.888 122 V CB 1.929 33.702 31.823 -0.083 0.000 0.995 122 V HN 0.586 nan 8.190 nan 0.000 0.429 123 K N 4.175 124.517 120.400 -0.097 0.000 2.324 123 K HA 0.816 5.092 4.320 -0.074 0.000 0.253 123 K C -1.284 175.304 176.600 -0.020 0.000 0.932 123 K CA -0.548 55.713 56.287 -0.043 0.000 0.799 123 K CB 2.785 35.261 32.500 -0.041 0.000 1.154 123 K HN 0.585 nan 8.250 nan 0.000 0.425 124 L N 2.069 123.303 121.223 0.019 0.000 2.436 124 L HA 0.536 4.832 4.340 -0.074 0.000 0.268 124 L C -1.407 175.504 176.870 0.070 0.000 0.974 124 L CA -0.615 54.259 54.840 0.057 0.000 0.826 124 L CB 1.700 43.806 42.059 0.079 0.000 1.291 124 L HN 0.651 nan 8.230 nan 0.000 0.406 125 R N 3.545 124.099 120.500 0.089 0.000 2.483 125 R HA 0.648 4.944 4.340 -0.074 0.000 0.303 125 R C -1.029 175.357 176.300 0.143 0.000 0.987 125 R CA -0.486 55.671 56.100 0.095 0.000 0.881 125 R CB 1.797 32.137 30.300 0.067 0.000 1.177 125 R HN 0.818 nan 8.270 nan 0.000 0.451 126 G N 1.917 110.829 108.800 0.186 0.000 2.470 126 G HA2 0.533 4.449 3.960 -0.074 0.000 0.320 126 G HA3 0.533 4.449 3.960 -0.074 0.000 0.320 126 G C -0.756 174.297 174.900 0.255 0.000 1.245 126 G CA -0.389 44.902 45.100 0.318 0.000 0.935 126 G HN 0.568 nan 8.290 nan 0.000 0.476 127 T N -0.834 113.800 114.554 0.133 0.000 2.883 127 T HA 0.502 4.808 4.350 -0.074 0.000 0.301 127 T C 0.251 174.867 174.700 -0.139 0.000 1.158 127 T CA -0.650 61.475 62.100 0.041 0.000 1.007 127 T CB 1.834 70.711 68.868 0.015 0.000 1.186 127 T HN 0.817 nan 8.240 nan 0.000 0.499 128 N N -0.852 117.814 118.700 -0.057 0.000 2.800 128 N HA -0.160 4.536 4.740 -0.074 0.000 0.250 128 N C -1.020 174.402 175.510 -0.148 0.000 1.078 128 N CA 0.459 53.452 53.050 -0.095 0.000 0.804 128 N CB -1.929 36.490 38.487 -0.113 0.000 1.135 128 N HN 0.678 nan 8.380 nan 0.000 0.565 129 F N 0.938 120.903 119.950 0.026 0.000 2.504 129 F HA 0.263 4.745 4.527 -0.074 0.000 0.369 129 F C -1.209 174.582 175.800 -0.015 0.000 1.082 129 F CA -1.388 56.613 58.000 0.001 0.000 1.216 129 F CB 0.307 39.282 39.000 -0.041 0.000 1.108 129 F HN -0.018 nan 8.300 nan 0.000 0.554 130 P HA -0.046 nan 4.420 nan 0.000 0.263 130 P C 0.562 177.891 177.300 0.048 0.000 1.195 130 P CA 0.199 63.337 63.100 0.064 0.000 0.762 130 P CB 0.732 32.456 31.700 0.040 0.000 0.799 131 S N 1.358 117.075 115.700 0.029 0.000 2.537 131 S HA -0.205 4.221 4.470 -0.074 0.000 0.240 131 S C 1.293 175.882 174.600 -0.019 0.000 0.981 131 S CA 1.415 59.620 58.200 0.007 0.000 0.948 131 S CB -0.738 62.465 63.200 0.005 0.000 0.759 131 S HN 0.571 nan 8.310 nan 0.000 0.531 132 D N 0.579 120.967 120.400 -0.020 0.000 2.367 132 D HA 0.245 4.841 4.640 -0.074 0.000 0.207 132 D C 1.022 177.281 176.300 -0.069 0.000 1.034 132 D CA 0.441 54.417 54.000 -0.039 0.000 0.861 132 D CB -0.121 40.663 40.800 -0.027 0.000 0.943 132 D HN 0.433 nan 8.370 nan 0.000 0.515 133 G N 0.099 108.852 108.800 -0.078 0.000 2.537 133 G HA2 0.353 4.269 3.960 -0.074 0.000 0.297 133 G HA3 0.353 4.269 3.960 -0.074 0.000 0.297 133 G C -1.688 173.068 174.900 -0.240 0.000 1.310 133 G CA -1.058 43.955 45.100 -0.145 0.000 1.027 133 G HN -0.079 nan 8.290 nan 0.000 0.505 134 P HA -0.016 nan 4.420 nan 0.000 0.226 134 P C 1.688 178.739 177.300 -0.415 0.000 1.153 134 P CA 0.277 63.123 63.100 -0.423 0.000 0.777 134 P CB 0.203 31.541 31.700 -0.604 0.000 0.794 135 V N -0.877 118.763 119.914 -0.456 0.000 2.379 135 V HA -0.097 3.978 4.120 -0.074 0.000 0.243 135 V C 2.300 178.166 176.094 -0.380 0.000 1.035 135 V CA 1.440 63.453 62.300 -0.480 0.000 1.035 135 V CB -0.912 30.460 31.823 -0.752 0.000 0.673 135 V HN 0.027 nan 8.190 nan 0.000 0.457 136 M N -0.541 118.889 119.600 -0.284 0.000 2.394 136 M HA 0.012 4.448 4.480 -0.074 0.000 0.264 136 M C 1.734 177.938 176.300 -0.160 0.000 1.073 136 M CA 1.181 56.366 55.300 -0.191 0.000 1.111 136 M CB -0.808 31.732 32.600 -0.099 0.000 1.401 136 M HN 0.295 nan 8.290 nan 0.000 0.448 137 Q N 0.306 120.002 119.800 -0.173 0.000 2.247 137 Q HA 0.134 4.429 4.340 -0.074 0.000 0.204 137 Q C -0.131 175.775 176.000 -0.157 0.000 0.872 137 Q CA -0.001 55.718 55.803 -0.141 0.000 0.951 137 Q CB 0.314 28.974 28.738 -0.129 0.000 1.099 137 Q HN 0.430 nan 8.270 nan 0.000 0.501 138 K N 0.757 121.035 120.400 -0.203 0.000 3.150 138 K HA -0.193 4.083 4.320 -0.074 0.000 0.267 138 K C 0.026 176.504 176.600 -0.203 0.000 1.028 138 K CA 0.529 56.682 56.287 -0.224 0.000 0.753 138 K CB -0.887 31.497 32.500 -0.195 0.000 1.288 138 K HN 0.180 nan 8.250 nan 0.000 0.473 139 K N 0.251 120.519 120.400 -0.219 0.000 2.440 139 K HA 0.020 4.296 4.320 -0.074 0.000 0.206 139 K C 0.605 177.087 176.600 -0.197 0.000 1.025 139 K CA 0.306 56.480 56.287 -0.188 0.000 1.135 139 K CB 0.696 33.090 32.500 -0.177 0.000 0.856 139 K HN 0.409 nan 8.250 nan 0.000 0.502 140 T N -1.662 112.754 114.554 -0.229 0.000 2.918 140 T HA 0.453 4.759 4.350 -0.074 0.000 0.283 140 T C 0.493 175.085 174.700 -0.180 0.000 1.001 140 T CA -0.746 61.222 62.100 -0.220 0.000 1.041 140 T CB 1.263 69.965 68.868 -0.277 0.000 1.028 140 T HN -0.017 nan 8.240 nan 0.000 0.511 141 M N 1.617 121.124 119.600 -0.154 0.000 3.189 141 M HA 0.423 4.859 4.480 -0.074 0.000 0.365 141 M C 0.562 176.806 176.300 -0.093 0.000 1.447 141 M CA -0.387 54.856 55.300 -0.096 0.000 0.739 141 M CB 0.604 33.174 32.600 -0.050 0.000 1.411 141 M HN 1.272 nan 8.290 nan 0.000 0.494 142 G N 0.284 108.982 108.800 -0.171 0.000 2.699 142 G HA2 -0.169 3.746 3.960 -0.074 0.000 0.686 142 G HA3 -0.169 3.746 3.960 -0.074 0.000 0.686 142 G C -1.523 173.260 174.900 -0.196 0.000 1.301 142 G CA -1.126 43.897 45.100 -0.127 0.000 0.816 142 G HN 0.500 nan 8.290 nan 0.000 0.595 143 W N 1.563 122.900 121.300 0.063 0.000 2.365 143 W HA 0.551 5.167 4.660 -0.073 0.000 0.316 143 W C 1.173 177.722 176.519 0.049 0.000 1.164 143 W CA -0.608 56.772 57.345 0.060 0.000 1.204 143 W CB 0.760 30.249 29.460 0.047 0.000 1.213 143 W HN 0.704 nan 8.180 nan 0.000 0.539 144 E N 1.665 122.033 120.200 0.281 0.000 2.451 144 E HA 0.261 4.567 4.350 -0.074 0.000 0.256 144 E C 0.205 176.908 176.600 0.172 0.000 1.294 144 E CA -0.337 56.172 56.400 0.182 0.000 1.005 144 E CB 0.213 29.996 29.700 0.139 0.000 0.990 144 E HN 0.511 nan 8.360 nan 0.000 0.505 145 A N 1.068 123.952 122.820 0.106 0.000 2.511 145 A HA 0.214 4.489 4.320 -0.074 0.000 0.242 145 A C -0.058 177.555 177.584 0.048 0.000 1.069 145 A CA 0.222 52.300 52.037 0.068 0.000 0.763 145 A CB -0.244 18.784 19.000 0.047 0.000 1.001 145 A HN 0.418 nan 8.150 nan 0.000 0.498 146 I N 1.434 122.008 120.570 0.006 0.000 2.474 146 I HA 0.394 4.520 4.170 -0.074 0.000 0.294 146 I C 0.343 176.426 176.117 -0.057 0.000 1.005 146 I CA -0.184 61.095 61.300 -0.035 0.000 1.113 146 I CB 2.195 40.133 38.000 -0.102 0.000 1.289 146 I HN 0.544 nan 8.210 nan 0.000 0.436 147 S N 5.157 120.822 115.700 -0.058 0.000 2.596 147 S HA 0.305 4.730 4.470 -0.074 0.000 0.318 147 S C -0.769 173.779 174.600 -0.088 0.000 1.097 147 S CA -0.568 57.592 58.200 -0.068 0.000 1.080 147 S CB 0.778 63.952 63.200 -0.043 0.000 0.991 147 S HN 0.650 nan 8.310 nan 0.000 0.471 148 E N 4.175 124.304 120.200 -0.118 0.000 2.109 148 E HA 0.298 4.603 4.350 -0.074 0.000 0.278 148 E C -0.521 175.997 176.600 -0.136 0.000 0.954 148 E CA -0.638 55.686 56.400 -0.127 0.000 0.779 148 E CB 0.618 30.224 29.700 -0.156 0.000 1.093 148 E HN 0.567 nan 8.360 nan 0.000 0.401 149 R N 4.392 124.841 120.500 -0.085 0.000 2.216 149 R HA 0.256 4.552 4.340 -0.074 0.000 0.332 149 R C -0.178 176.102 176.300 -0.034 0.000 1.056 149 R CA -0.424 55.638 56.100 -0.063 0.000 0.901 149 R CB 0.665 30.961 30.300 -0.007 0.000 1.039 149 R HN 0.392 nan 8.270 nan 0.000 0.456 150 M N 4.153 123.655 119.600 -0.164 0.000 2.318 150 M HA 0.336 4.771 4.480 -0.074 0.000 0.347 150 M C -0.530 175.784 176.300 0.024 0.000 1.175 150 M CA -0.861 54.315 55.300 -0.206 0.000 1.075 150 M CB 0.823 33.058 32.600 -0.607 0.000 1.614 150 M HN 0.516 nan 8.290 nan 0.000 0.456 151 Y N 0.168 120.407 120.300 -0.101 0.000 2.558 151 Y HA 0.767 5.273 4.550 -0.072 0.000 0.333 151 Y C -3.207 172.642 175.900 -0.085 0.000 1.125 151 Y CA -2.457 55.604 58.100 -0.065 0.000 1.039 151 Y CB 0.679 39.109 38.460 -0.050 0.000 1.331 151 Y HN 0.471 nan 8.280 nan 0.000 0.456 152 P HA 0.293 nan 4.420 nan 0.000 0.278 152 P C -1.187 176.112 177.300 -0.003 0.000 1.238 152 P CA 0.019 63.055 63.100 -0.107 0.000 0.794 152 P CB 2.322 33.982 31.700 -0.067 0.000 0.955 153 E N 1.565 121.726 120.200 -0.066 0.000 2.481 153 E HA 0.128 4.433 4.350 -0.074 0.000 0.301 153 E C -1.088 175.500 176.600 -0.020 0.000 0.948 153 E CA -0.350 56.056 56.400 0.010 0.000 0.804 153 E CB 0.750 30.503 29.700 0.088 0.000 1.265 153 E HN 0.362 nan 8.360 nan 0.000 0.406 154 D N 3.221 123.622 120.400 0.002 0.000 2.837 154 D HA -0.202 4.394 4.640 -0.074 0.000 0.230 154 D C 0.583 176.880 176.300 -0.005 0.000 1.152 154 D CA 2.643 56.644 54.000 0.001 0.000 0.736 154 D CB -1.191 39.612 40.800 0.005 0.000 1.084 154 D HN 1.029 nan 8.370 nan 0.000 0.429 155 G N -2.560 106.232 108.800 -0.013 0.000 2.157 155 G HA2 0.108 4.024 3.960 -0.074 0.000 0.248 155 G HA3 0.108 4.024 3.960 -0.074 0.000 0.248 155 G C 0.391 175.286 174.900 -0.008 0.000 0.979 155 G CA 0.840 45.938 45.100 -0.003 0.000 0.650 155 G HN 1.435 nan 8.290 nan 0.000 0.529 156 A N -1.135 121.649 122.820 -0.060 0.000 2.485 156 A HA 0.918 5.193 4.320 -0.074 0.000 0.292 156 A C -0.932 176.492 177.584 -0.266 0.000 1.147 156 A CA -0.541 51.437 52.037 -0.098 0.000 0.750 156 A CB 1.723 20.701 19.000 -0.037 0.000 1.331 156 A HN 1.427 nan 8.150 nan 0.000 0.419 157 L N 0.918 121.910 121.223 -0.385 0.000 2.287 157 L HA 0.533 4.829 4.340 -0.074 0.000 0.287 157 L C -0.447 176.283 176.870 -0.232 0.000 1.022 157 L CA -0.162 54.394 54.840 -0.473 0.000 0.814 157 L CB 0.858 42.379 42.059 -0.897 0.000 1.217 157 L HN 0.600 nan 8.230 nan 0.000 0.420 158 K N 3.797 123.941 120.400 -0.426 0.000 2.156 158 K HA 0.815 5.090 4.320 -0.074 0.000 0.250 158 K C -0.378 176.010 176.600 -0.353 0.000 0.955 158 K CA -0.760 55.260 56.287 -0.445 0.000 0.855 158 K CB 2.024 34.041 32.500 -0.805 0.000 1.101 158 K HN 0.786 nan 8.250 nan 0.000 0.434 159 G N 1.155 109.876 108.800 -0.132 0.000 2.617 159 G HA2 0.473 4.389 3.960 -0.074 0.000 0.306 159 G HA3 0.473 4.389 3.960 -0.074 0.000 0.306 159 G C -1.179 173.696 174.900 -0.043 0.000 1.360 159 G CA -0.433 44.646 45.100 -0.035 0.000 0.983 159 G HN 0.471 nan 8.290 nan 0.000 0.496 160 E N 0.836 121.038 120.200 0.003 0.000 2.222 160 E HA 0.577 4.883 4.350 -0.074 0.000 0.267 160 E C -0.867 175.707 176.600 -0.044 0.000 0.884 160 E CA -0.543 55.858 56.400 0.001 0.000 0.764 160 E CB 2.760 32.507 29.700 0.078 0.000 1.169 160 E HN 0.385 nan 8.360 nan 0.000 0.413 161 I N 2.204 122.729 120.570 -0.075 0.000 2.686 161 I HA 0.372 4.497 4.170 -0.074 0.000 0.295 161 I C -0.765 175.305 176.117 -0.078 0.000 1.114 161 I CA -1.075 60.172 61.300 -0.089 0.000 1.038 161 I CB 1.775 39.691 38.000 -0.139 0.000 1.238 161 I HN 0.098 nan 8.210 nan 0.000 0.420 162 K N 4.753 125.120 120.400 -0.055 0.000 2.450 162 K HA 0.653 4.929 4.320 -0.074 0.000 0.257 162 K C -1.076 175.518 176.600 -0.009 0.000 0.953 162 K CA -0.674 55.589 56.287 -0.040 0.000 0.844 162 K CB 2.019 34.499 32.500 -0.033 0.000 1.103 162 K HN 0.452 nan 8.250 nan 0.000 0.429 163 Q N 1.884 121.701 119.800 0.029 0.000 2.391 163 Q HA 0.369 4.665 4.340 -0.074 0.000 0.279 163 Q C -1.559 174.598 176.000 0.261 0.000 1.028 163 Q CA -0.668 55.214 55.803 0.130 0.000 0.836 163 Q CB 1.913 30.720 28.738 0.115 0.000 1.414 163 Q HN 0.635 nan 8.270 nan 0.000 0.397 164 R N 1.547 122.217 120.500 0.284 0.000 2.832 164 R HA 0.790 5.085 4.340 -0.074 0.000 0.271 164 R C -1.109 175.249 176.300 0.097 0.000 0.996 164 R CA -1.043 55.184 56.100 0.211 0.000 0.977 164 R CB 1.073 31.463 30.300 0.150 0.000 1.168 164 R HN 0.411 nan 8.270 nan 0.000 0.482 165 L N 1.872 123.038 121.223 -0.095 0.000 2.309 165 L HA 0.417 4.713 4.340 -0.074 0.000 0.282 165 L C -0.396 176.410 176.870 -0.106 0.000 1.036 165 L CA -0.825 53.787 54.840 -0.380 0.000 0.806 165 L CB 1.506 43.329 42.059 -0.393 0.000 1.220 165 L HN 0.639 nan 8.230 nan 0.000 0.429 166 K N 4.599 124.923 120.400 -0.127 0.000 2.237 166 K HA 0.479 4.755 4.320 -0.074 0.000 0.270 166 K C -0.915 175.643 176.600 -0.069 0.000 1.015 166 K CA -0.239 56.024 56.287 -0.041 0.000 0.949 166 K CB 0.809 33.294 32.500 -0.026 0.000 0.976 166 K HN 0.491 nan 8.250 nan 0.000 0.472 167 L N 2.799 123.997 121.223 -0.043 0.000 2.334 167 L HA 0.278 4.574 4.340 -0.074 0.000 0.273 167 L C 1.081 177.913 176.870 -0.063 0.000 1.013 167 L CA -0.694 54.099 54.840 -0.078 0.000 0.816 167 L CB 1.673 43.679 42.059 -0.087 0.000 1.278 167 L HN 0.599 nan 8.230 nan 0.000 0.431 168 K N 0.631 120.986 120.400 -0.076 0.000 2.281 168 K HA -0.169 4.107 4.320 -0.074 0.000 0.203 168 K C 0.746 177.321 176.600 -0.043 0.000 1.046 168 K CA 1.455 57.710 56.287 -0.053 0.000 0.938 168 K CB -0.074 32.392 32.500 -0.057 0.000 0.737 168 K HN 0.656 nan 8.250 nan 0.000 0.458 169 D N -0.222 120.147 120.400 -0.053 0.000 2.325 169 D HA 0.038 4.633 4.640 -0.074 0.000 0.234 169 D C 0.387 176.669 176.300 -0.030 0.000 1.122 169 D CA 0.128 54.102 54.000 -0.043 0.000 0.850 169 D CB -0.168 40.599 40.800 -0.056 0.000 0.921 169 D HN 0.150 nan 8.370 nan 0.000 0.513 170 G N -0.972 107.817 108.800 -0.019 0.000 2.462 170 G HA2 0.261 4.177 3.960 -0.074 0.000 0.283 170 G HA3 0.261 4.177 3.960 -0.074 0.000 0.283 170 G C 0.293 175.194 174.900 0.001 0.000 1.043 170 G CA -0.070 45.030 45.100 0.000 0.000 1.300 170 G HN 1.022 nan 8.290 nan 0.000 0.518 171 G N 1.237 110.041 108.800 0.006 0.000 2.441 171 G HA2 0.872 4.788 3.960 -0.074 0.000 0.294 171 G HA3 0.872 4.788 3.960 -0.074 0.000 0.294 171 G C -0.950 173.971 174.900 0.035 0.000 1.393 171 G CA 0.023 45.111 45.100 -0.020 0.000 0.796 171 G HN 1.748 nan 8.290 nan 0.000 0.494 172 H N -1.816 117.281 119.070 0.044 0.000 2.895 172 H HA 0.706 5.218 4.556 -0.074 0.000 0.373 172 H C -2.331 173.093 175.328 0.160 0.000 1.174 172 H CA -1.033 55.060 56.048 0.075 0.000 1.144 172 H CB 2.626 32.425 29.762 0.063 0.000 1.793 172 H HN 0.668 nan 8.280 nan 0.000 0.551 173 Y N 2.099 122.475 120.300 0.127 0.000 2.317 173 Y HA 0.269 4.774 4.550 -0.074 0.000 0.325 173 Y C -1.569 174.464 175.900 0.222 0.000 1.066 173 Y CA -1.001 57.169 58.100 0.116 0.000 1.203 173 Y CB 1.185 39.660 38.460 0.026 0.000 1.127 173 Y HN 0.679 nan 8.280 nan 0.000 0.451 174 D N 4.022 124.466 120.400 0.073 0.000 2.253 174 D HA 0.728 5.324 4.640 -0.074 0.000 0.249 174 D C -0.837 175.398 176.300 -0.108 0.000 1.049 174 D CA 0.095 54.113 54.000 0.031 0.000 0.929 174 D CB 1.942 42.790 40.800 0.080 0.000 1.176 174 D HN 0.664 nan 8.370 nan 0.000 0.437 175 A N 1.543 124.303 122.820 -0.099 0.000 2.475 175 A HA 0.557 4.832 4.320 -0.074 0.000 0.301 175 A C -0.776 176.687 177.584 -0.201 0.000 1.059 175 A CA -0.721 51.129 52.037 -0.312 0.000 0.710 175 A CB 1.404 20.127 19.000 -0.461 0.000 1.288 175 A HN 0.469 nan 8.150 nan 0.000 0.408 176 E N 0.487 120.545 120.200 -0.236 0.000 2.171 176 E HA 0.584 4.889 4.350 -0.074 0.000 0.271 176 E C -1.264 175.219 176.600 -0.195 0.000 0.916 176 E CA -0.733 55.571 56.400 -0.160 0.000 0.774 176 E CB 2.382 32.012 29.700 -0.115 0.000 1.128 176 E HN 0.354 nan 8.360 nan 0.000 0.403 177 V N 2.902 122.719 119.914 -0.161 0.000 2.709 177 V HA 0.423 4.499 4.120 -0.074 0.000 0.308 177 V C -0.523 175.498 176.094 -0.121 0.000 1.062 177 V CA -0.849 61.353 62.300 -0.164 0.000 0.901 177 V CB 1.955 33.656 31.823 -0.204 0.000 1.003 177 V HN 0.555 nan 8.190 nan 0.000 0.425 178 K N 2.166 122.501 120.400 -0.108 0.000 2.427 178 K HA 0.776 5.052 4.320 -0.074 0.000 0.252 178 K C -1.121 175.396 176.600 -0.139 0.000 0.931 178 K CA -0.301 55.928 56.287 -0.097 0.000 0.793 178 K CB 2.152 34.619 32.500 -0.054 0.000 1.211 178 K HN 0.788 nan 8.250 nan 0.000 0.426 179 T N 1.851 116.279 114.554 -0.210 0.000 2.876 179 T HA 0.363 4.669 4.350 -0.074 0.000 0.289 179 T C -1.060 173.387 174.700 -0.421 0.000 1.014 179 T CA -0.626 61.250 62.100 -0.373 0.000 0.986 179 T CB 1.793 70.257 68.868 -0.674 0.000 1.021 179 T HN 0.489 nan 8.240 nan 0.000 0.458 180 T N 2.948 117.286 114.554 -0.360 0.000 2.779 180 T HA 0.523 4.828 4.350 -0.074 0.000 0.280 180 T C -1.182 173.392 174.700 -0.210 0.000 0.987 180 T CA -0.468 61.490 62.100 -0.237 0.000 0.966 180 T CB 0.277 69.090 68.868 -0.090 0.000 0.933 180 T HN 0.428 nan 8.240 nan 0.000 0.442 181 Y N 2.066 122.428 120.300 0.103 0.000 2.335 181 Y HA 0.654 5.159 4.550 -0.074 0.000 0.338 181 Y C 0.272 176.309 175.900 0.228 0.000 0.977 181 Y CA -1.095 57.165 58.100 0.267 0.000 1.114 181 Y CB 1.531 40.154 38.460 0.271 0.000 1.182 181 Y HN 0.333 nan 8.280 nan 0.000 0.463 182 K N 2.253 122.922 120.400 0.449 0.000 2.471 182 K HA 0.803 5.079 4.320 -0.074 0.000 0.252 182 K C -1.053 175.746 176.600 0.333 0.000 0.938 182 K CA -0.533 55.964 56.287 0.349 0.000 0.796 182 K CB 1.380 34.000 32.500 0.201 0.000 1.161 182 K HN 0.692 nan 8.250 nan 0.000 0.425 183 A N 3.530 126.478 122.820 0.215 0.000 2.371 183 A HA 0.274 4.549 4.320 -0.074 0.000 0.257 183 A C 0.126 177.728 177.584 0.030 0.000 1.089 183 A CA -0.131 51.905 52.037 -0.002 0.000 0.794 183 A CB 0.322 19.118 19.000 -0.340 0.000 1.029 183 A HN 0.879 nan 8.150 nan 0.000 0.488 184 K N 0.193 120.594 120.400 0.001 0.000 2.366 184 K HA -0.016 4.259 4.320 -0.074 0.000 0.198 184 K C 0.517 177.111 176.600 -0.010 0.000 1.044 184 K CA 1.195 57.484 56.287 0.004 0.000 0.973 184 K CB -0.043 32.454 32.500 -0.005 0.000 0.767 184 K HN 0.769 nan 8.250 nan 0.000 0.475 185 K N 0.159 120.537 120.400 -0.035 0.000 2.395 185 K HA 0.425 4.701 4.320 -0.074 0.000 0.245 185 K C -3.053 173.521 176.600 -0.042 0.000 1.017 185 K CA -2.423 53.845 56.287 -0.031 0.000 0.852 185 K CB 1.139 33.618 32.500 -0.035 0.000 1.311 185 K HN -0.377 nan 8.250 nan 0.000 0.452 186 P HA 0.072 nan 4.420 nan 0.000 0.267 186 P C -1.103 176.169 177.300 -0.047 0.000 1.209 186 P CA -0.315 62.773 63.100 -0.018 0.000 0.763 186 P CB 0.724 32.419 31.700 -0.008 0.000 0.816 187 V N 3.493 123.378 119.914 -0.048 0.000 2.925 187 V HA 0.270 4.346 4.120 -0.074 0.000 0.311 187 V C 0.077 176.177 176.094 0.011 0.000 1.104 187 V CA -0.893 61.352 62.300 -0.093 0.000 0.954 187 V CB 2.153 33.777 31.823 -0.331 0.000 1.022 187 V HN 0.475 nan 8.190 nan 0.000 0.427 188 Q N 2.804 122.599 119.800 -0.008 0.000 2.300 188 Q HA 0.310 4.606 4.340 -0.074 0.000 0.280 188 Q C -1.145 174.890 176.000 0.059 0.000 1.033 188 Q CA -0.035 55.774 55.803 0.010 0.000 0.903 188 Q CB 0.588 29.311 28.738 -0.024 0.000 1.195 188 Q HN 0.603 nan 8.270 nan 0.000 0.386 189 L N 7.125 128.360 121.223 0.020 0.000 2.350 189 L HA 0.453 4.749 4.340 -0.074 0.000 0.275 189 L C -1.712 175.099 176.870 -0.098 0.000 1.099 189 L CA -1.888 52.909 54.840 -0.073 0.000 0.808 189 L CB 0.829 42.807 42.059 -0.134 0.000 1.149 189 L HN 0.699 nan 8.230 nan 0.000 0.442 190 P HA 0.203 nan 4.420 nan 0.000 0.277 190 P C -0.191 177.080 177.300 -0.048 0.000 1.271 190 P CA -0.367 62.656 63.100 -0.129 0.000 0.795 190 P CB 0.843 32.421 31.700 -0.203 0.000 1.101 191 G N -0.759 108.035 108.800 -0.011 0.000 2.509 191 G HA2 0.490 4.406 3.960 -0.074 0.000 0.269 191 G HA3 0.490 4.406 3.960 -0.074 0.000 0.269 191 G C -0.525 174.462 174.900 0.145 0.000 1.416 191 G CA -0.416 44.713 45.100 0.049 0.000 1.052 191 G HN 0.675 nan 8.290 nan 0.000 0.542 192 A N -0.862 122.046 122.820 0.146 0.000 2.440 192 A HA 0.648 4.924 4.320 -0.074 0.000 0.251 192 A C -0.524 177.209 177.584 0.248 0.000 1.089 192 A CA 0.119 52.262 52.037 0.177 0.000 0.779 192 A CB -0.429 18.637 19.000 0.110 0.000 1.022 192 A HN 1.512 nan 8.150 nan 0.000 0.492 193 Y N -0.006 120.292 120.300 -0.004 0.000 2.779 193 Y HA 0.626 5.131 4.550 -0.075 0.000 0.340 193 Y C -1.173 174.717 175.900 -0.017 0.000 1.252 193 Y CA -1.571 56.510 58.100 -0.032 0.000 1.072 193 Y CB 0.839 39.234 38.460 -0.108 0.000 1.343 193 Y HN 0.472 nan 8.280 nan 0.000 0.450 194 N N 0.313 118.945 118.700 -0.113 0.000 2.370 194 N HA 0.597 5.293 4.740 -0.074 0.000 0.303 194 N C -1.648 173.725 175.510 -0.229 0.000 1.103 194 N CA -0.715 52.208 53.050 -0.212 0.000 0.848 194 N CB 2.564 41.009 38.487 -0.069 0.000 1.235 194 N HN 0.552 nan 8.380 nan 0.000 0.496 195 V N 2.433 122.193 119.914 -0.257 0.000 2.357 195 V HA 0.331 4.407 4.120 -0.074 0.000 0.284 195 V C -0.315 175.699 176.094 -0.133 0.000 1.018 195 V CA -0.895 61.301 62.300 -0.174 0.000 0.841 195 V CB 0.921 32.627 31.823 -0.194 0.000 0.991 195 V HN 0.495 nan 8.190 nan 0.000 0.437 196 N N 5.607 124.250 118.700 -0.094 0.000 2.434 196 N HA 0.593 5.289 4.740 -0.074 0.000 0.272 196 N C -0.764 174.697 175.510 -0.082 0.000 1.040 196 N CA -0.159 52.847 53.050 -0.072 0.000 0.956 196 N CB 2.146 40.611 38.487 -0.037 0.000 1.108 196 N HN 0.536 nan 8.380 nan 0.000 0.481 197 I N 1.292 121.811 120.570 -0.085 0.000 2.498 197 I HA 0.261 4.387 4.170 -0.074 0.000 0.290 197 I C -0.160 175.927 176.117 -0.050 0.000 1.032 197 I CA -0.855 60.386 61.300 -0.098 0.000 1.073 197 I CB 1.960 39.867 38.000 -0.155 0.000 1.251 197 I HN 0.070 nan 8.210 nan 0.000 0.426 198 K N 5.678 126.059 120.400 -0.031 0.000 2.307 198 K HA 0.618 4.894 4.320 -0.074 0.000 0.263 198 K C -1.576 175.036 176.600 0.021 0.000 0.973 198 K CA -0.475 55.830 56.287 0.031 0.000 0.846 198 K CB 1.315 33.867 32.500 0.088 0.000 1.100 198 K HN 0.423 nan 8.250 nan 0.000 0.438 199 L N 4.065 125.326 121.223 0.064 0.000 2.343 199 L HA 0.581 4.877 4.340 -0.074 0.000 0.278 199 L C -1.584 175.390 176.870 0.174 0.000 0.996 199 L CA -0.088 54.796 54.840 0.073 0.000 0.831 199 L CB 1.486 43.559 42.059 0.023 0.000 1.232 199 L HN 0.593 nan 8.230 nan 0.000 0.413 200 D N 5.821 126.339 120.400 0.197 0.000 2.646 200 D HA 0.411 5.007 4.640 -0.074 0.000 0.245 200 D C -0.404 176.015 176.300 0.199 0.000 1.099 200 D CA -0.184 53.942 54.000 0.211 0.000 0.849 200 D CB 2.635 43.572 40.800 0.229 0.000 1.448 200 D HN 0.325 nan 8.370 nan 0.000 0.489 201 I N 2.324 123.006 120.570 0.186 0.000 2.337 201 I HA 0.028 4.154 4.170 -0.074 0.000 0.291 201 I C 1.896 178.114 176.117 0.168 0.000 1.046 201 I CA 0.084 61.497 61.300 0.188 0.000 1.324 201 I CB 0.632 38.758 38.000 0.212 0.000 1.409 201 I HN 0.429 nan 8.210 nan 0.000 0.494 202 T N 1.527 116.168 114.554 0.145 0.000 3.009 202 T HA 0.071 4.377 4.350 -0.074 0.000 0.258 202 T C 0.715 175.454 174.700 0.066 0.000 1.063 202 T CA 0.430 62.586 62.100 0.095 0.000 1.139 202 T CB 0.196 69.110 68.868 0.077 0.000 0.890 202 T HN 0.636 nan 8.240 nan 0.000 0.471 203 S N 0.476 116.222 115.700 0.078 0.000 2.587 203 S HA 0.597 5.023 4.470 -0.074 0.000 0.269 203 S C -1.522 173.090 174.600 0.020 0.000 1.154 203 S CA -1.029 57.168 58.200 -0.005 0.000 0.824 203 S CB 1.559 64.722 63.200 -0.062 0.000 1.118 203 S HN 0.970 nan 8.310 nan 0.000 0.462 204 H N -0.837 118.134 119.070 -0.166 0.000 3.064 204 H HA 0.704 5.216 4.556 -0.075 0.000 0.352 204 H C -0.619 174.547 175.328 -0.270 0.000 1.260 204 H CA -0.950 54.929 56.048 -0.281 0.000 1.160 204 H CB 0.175 29.549 29.762 -0.647 0.000 1.879 204 H HN 0.741 nan 8.280 nan 0.000 0.544 205 N N 0.315 118.925 118.700 -0.150 0.000 2.354 205 N HA -0.046 4.650 4.740 -0.074 0.000 0.246 205 N C 1.069 176.536 175.510 -0.072 0.000 1.285 205 N CA 0.074 53.051 53.050 -0.122 0.000 0.925 205 N CB 0.587 39.043 38.487 -0.052 0.000 1.174 205 N HN 1.003 nan 8.380 nan 0.000 0.478 206 E N -0.727 119.453 120.200 -0.033 0.000 2.114 206 E HA -0.299 4.006 4.350 -0.074 0.000 0.199 206 E C -0.007 176.661 176.600 0.114 0.000 1.008 206 E CA 1.951 58.372 56.400 0.035 0.000 0.810 206 E CB -0.170 29.545 29.700 0.025 0.000 0.739 206 E HN 0.798 nan 8.360 nan 0.000 0.456 207 D N -1.819 118.644 120.400 0.105 0.000 2.402 207 D HA -0.077 4.519 4.640 -0.074 0.000 0.216 207 D C -0.457 176.009 176.300 0.276 0.000 1.128 207 D CA -0.500 53.607 54.000 0.179 0.000 0.833 207 D CB -0.571 40.290 40.800 0.101 0.000 0.971 207 D HN 0.309 nan 8.370 nan 0.000 0.503 208 Y N 0.238 120.578 120.300 0.067 0.000 3.589 208 Y HA -0.289 4.217 4.550 -0.075 0.000 0.218 208 Y C 1.567 177.488 175.900 0.035 0.000 1.234 208 Y CA 0.961 59.087 58.100 0.043 0.000 1.576 208 Y CB -2.678 35.764 38.460 -0.031 0.000 1.487 208 Y HN 0.326 nan 8.280 nan 0.000 0.616 209 T N -3.188 111.444 114.554 0.130 0.000 3.081 209 T HA 0.351 4.656 4.350 -0.074 0.000 0.250 209 T C 0.456 175.200 174.700 0.072 0.000 1.100 209 T CA 0.327 62.481 62.100 0.091 0.000 1.038 209 T CB 0.610 69.516 68.868 0.063 0.000 0.962 209 T HN 0.199 nan 8.240 nan 0.000 0.516 210 I N 1.622 122.230 120.570 0.063 0.000 2.571 210 I HA 0.578 4.704 4.170 -0.074 0.000 0.289 210 I C -1.211 174.936 176.117 0.051 0.000 1.115 210 I CA -1.136 60.194 61.300 0.049 0.000 1.045 210 I CB 2.035 40.048 38.000 0.021 0.000 1.238 210 I HN -0.074 nan 8.210 nan 0.000 0.424 211 V N 5.122 125.083 119.914 0.078 0.000 2.932 211 V HA 0.457 4.532 4.120 -0.074 0.000 0.307 211 V C -0.511 175.641 176.094 0.097 0.000 1.147 211 V CA -0.678 61.686 62.300 0.106 0.000 0.951 211 V CB 3.073 35.000 31.823 0.174 0.000 1.031 211 V HN 0.686 nan 8.190 nan 0.000 0.426 212 E N 2.486 122.745 120.200 0.099 0.000 2.222 212 E HA 0.644 4.949 4.350 -0.074 0.000 0.267 212 E C -1.290 175.381 176.600 0.120 0.000 0.884 212 E CA -0.721 55.735 56.400 0.093 0.000 0.764 212 E CB 2.561 32.302 29.700 0.068 0.000 1.169 212 E HN 0.660 nan 8.360 nan 0.000 0.413 213 Q N 1.612 121.483 119.800 0.118 0.000 2.413 213 Q HA 0.436 4.732 4.340 -0.074 0.000 0.276 213 Q C -1.502 174.594 176.000 0.159 0.000 1.099 213 Q CA -1.021 54.864 55.803 0.136 0.000 0.814 213 Q CB 2.644 31.446 28.738 0.106 0.000 1.379 213 Q HN 0.528 nan 8.270 nan 0.000 0.436 214 Y N 0.562 120.883 120.300 0.036 0.000 2.425 214 Y HA 0.436 4.941 4.550 -0.075 0.000 0.344 214 Y C -1.283 174.621 175.900 0.008 0.000 0.969 214 Y CA -0.592 57.517 58.100 0.015 0.000 1.052 214 Y CB 1.855 40.328 38.460 0.022 0.000 1.215 214 Y HN 0.726 nan 8.280 nan 0.000 0.451 215 E N 6.145 125.887 120.200 -0.763 0.000 2.272 215 E HA 0.442 4.748 4.350 -0.074 0.000 0.269 215 E C -1.731 174.408 176.600 -0.769 0.000 0.877 215 E CA -1.111 54.936 56.400 -0.588 0.000 0.755 215 E CB 1.614 31.133 29.700 -0.302 0.000 1.192 215 E HN 0.797 nan 8.360 nan 0.000 0.422 216 R N 2.816 123.050 120.500 -0.444 0.000 2.480 216 R HA 0.745 5.040 4.340 -0.074 0.000 0.306 216 R C -1.855 174.368 176.300 -0.129 0.000 0.958 216 R CA -0.415 55.549 56.100 -0.226 0.000 0.861 216 R CB 1.712 31.994 30.300 -0.030 0.000 1.171 216 R HN 0.461 nan 8.270 nan 0.000 0.445 217 A N 3.708 126.464 122.820 -0.107 0.000 2.398 217 A HA 0.466 4.742 4.320 -0.074 0.000 0.301 217 A C -1.422 176.112 177.584 -0.083 0.000 1.041 217 A CA -0.631 51.339 52.037 -0.111 0.000 0.711 217 A CB 1.762 20.664 19.000 -0.164 0.000 1.240 217 A HN 0.813 nan 8.150 nan 0.000 0.420 218 E N 1.861 122.008 120.200 -0.089 0.000 2.291 218 E HA 0.515 4.821 4.350 -0.074 0.000 0.276 218 E C -0.002 176.536 176.600 -0.103 0.000 0.896 218 E CA -0.563 55.785 56.400 -0.086 0.000 0.774 218 E CB 1.664 31.343 29.700 -0.034 0.000 1.227 218 E HN 0.973 nan 8.360 nan 0.000 0.413 219 G N 3.557 112.245 108.800 -0.186 0.000 2.432 219 G HA2 0.392 4.308 3.960 -0.074 0.000 0.257 219 G HA3 0.392 4.308 3.960 -0.074 0.000 0.257 219 G C -0.478 174.427 174.900 0.008 0.000 1.238 219 G CA -0.361 44.703 45.100 -0.060 0.000 0.838 219 G HN 0.312 nan 8.290 nan 0.000 0.547 220 R N 0.441 121.002 120.500 0.101 0.000 2.725 220 R HA 0.274 4.569 4.340 -0.074 0.000 0.277 220 R C -0.473 175.907 176.300 0.133 0.000 0.987 220 R CA -0.885 55.273 56.100 0.097 0.000 0.901 220 R CB 1.335 31.681 30.300 0.076 0.000 1.207 220 R HN 0.685 nan 8.270 nan 0.000 0.463 221 H N 0.622 119.750 119.070 0.097 0.000 2.790 221 H HA 0.032 4.544 4.556 -0.073 0.000 0.358 221 H C 0.806 176.186 175.328 0.087 0.000 1.103 221 H CA 0.846 56.953 56.048 0.098 0.000 1.426 221 H CB 1.133 30.924 29.762 0.047 0.000 1.424 221 H HN 0.650 nan 8.280 nan 0.000 0.599 222 S N 0.428 116.245 115.700 0.194 0.000 2.540 222 S HA 0.051 4.476 4.470 -0.074 0.000 0.222 222 S C 0.751 175.408 174.600 0.095 0.000 1.008 222 S CA -0.050 58.219 58.200 0.115 0.000 0.939 222 S CB 0.328 63.576 63.200 0.080 0.000 0.865 222 S HN 0.709 nan 8.310 nan 0.000 0.499 223 T N -3.255 111.371 114.554 0.120 0.000 2.887 223 T HA 0.732 5.038 4.350 -0.074 0.000 0.292 223 T C 0.736 175.479 174.700 0.071 0.000 1.087 223 T CA -0.120 62.028 62.100 0.080 0.000 1.009 223 T CB 1.326 70.234 68.868 0.068 0.000 1.203 223 T HN 1.012 nan 8.240 nan 0.000 0.518 224 G N -0.831 107.984 108.800 0.025 0.000 2.192 224 G HA2 0.365 4.281 3.960 -0.074 0.000 0.193 224 G HA3 0.365 4.281 3.960 -0.074 0.000 0.193 224 G C 1.137 176.015 174.900 -0.038 0.000 0.999 224 G CA 0.510 45.599 45.100 -0.019 0.000 0.659 224 G HN 2.353 nan 8.290 nan 0.000 0.503 225 G N 0.074 108.865 108.800 -0.015 0.000 2.578 225 G HA2 -0.163 3.752 3.960 -0.074 0.000 0.275 225 G HA3 -0.163 3.752 3.960 -0.074 0.000 0.275 225 G C 1.145 176.030 174.900 -0.026 0.000 1.271 225 G CA 0.865 45.956 45.100 -0.016 0.000 0.941 225 G HN 0.829 nan 8.290 nan 0.000 0.564 226 M N 0.642 120.229 119.600 -0.022 0.000 2.374 226 M HA 0.046 4.482 4.480 -0.074 0.000 0.264 226 M C 1.198 177.474 176.300 -0.040 0.000 1.067 226 M CA 0.875 56.161 55.300 -0.023 0.000 1.103 226 M CB -1.484 31.107 32.600 -0.015 0.000 1.402 226 M HN 0.536 nan 8.290 nan 0.000 0.444 227 D N 0.000 120.369 120.400 -0.051 0.000 6.856 227 D HA 0.000 4.596 4.640 -0.074 0.000 0.175 227 D CA 0.000 53.959 54.000 -0.069 0.000 0.868 227 D CB 0.000 40.758 40.800 -0.070 0.000 0.688 227 D HN 0.000 nan 8.370 nan 0.000 0.683