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 1im3_1_P DATA FIRST_RESID 43 DATA SEQUENCE PWFQIEDNRc YIDNGKLFAR GSIVGNMSRF VFDPKADYGG VGENLYVHAD DATA SEQUENCE DVEFVPGESL KWNVRNLDVM PIFETLALRL VLQGDVIWLR cVPEL 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 43 P HA 0.000 nan 4.420 nan 0.000 0.216 43 P C 0.000 177.456 177.300 0.260 0.000 1.155 43 P CA 0.000 63.215 63.100 0.192 0.000 0.800 43 P CB 0.000 31.794 31.700 0.157 0.000 0.726 44 W N 2.895 124.259 121.300 0.108 0.000 3.029 44 W HA 0.835 5.495 4.660 -0.001 0.000 0.339 44 W C -2.231 174.375 176.519 0.146 0.000 1.198 44 W CA -1.204 56.147 57.345 0.010 0.000 1.148 44 W CB 1.174 30.623 29.460 -0.020 0.000 1.451 44 W HN 0.339 nan 8.180 nan 0.000 0.564 45 F N 0.116 120.184 119.950 0.197 0.000 2.765 45 F HA 0.519 5.045 4.527 -0.001 0.000 0.313 45 F C -1.832 174.091 175.800 0.205 0.000 1.136 45 F CA -1.144 56.817 58.000 -0.064 0.000 0.952 45 F CB 1.183 40.107 39.000 -0.126 0.000 1.268 45 F HN 0.467 nan 8.300 nan 0.000 0.441 46 Q N 2.379 122.436 119.800 0.429 0.000 2.315 46 Q HA 0.672 5.012 4.340 -0.001 0.000 0.273 46 Q C -2.014 174.178 176.000 0.320 0.000 1.053 46 Q CA -0.573 55.438 55.803 0.345 0.000 0.817 46 Q CB 2.240 31.160 28.738 0.304 0.000 1.326 46 Q HN 0.821 nan 8.270 nan 0.000 0.423 47 I N 4.430 125.174 120.570 0.289 0.000 2.379 47 I HA 0.125 4.295 4.170 -0.001 0.000 0.290 47 I C 0.729 176.936 176.117 0.150 0.000 1.063 47 I CA 0.080 61.519 61.300 0.231 0.000 1.351 47 I CB 0.999 39.145 38.000 0.242 0.000 1.410 47 I HN 0.830 nan 8.210 nan 0.000 0.505 48 E N 3.169 123.428 120.200 0.097 0.000 2.079 48 E HA -0.002 4.347 4.350 -0.001 0.000 0.191 48 E C -0.163 176.446 176.600 0.015 0.000 0.961 48 E CA 0.610 57.039 56.400 0.048 0.000 0.823 48 E CB 0.353 30.061 29.700 0.013 0.000 0.789 48 E HN 0.572 nan 8.360 nan 0.000 0.459 49 D N -0.633 119.743 120.400 -0.040 0.000 2.645 49 D HA 0.298 4.937 4.640 -0.001 0.000 0.228 49 D C -1.647 174.615 176.300 -0.063 0.000 1.148 49 D CA -0.716 53.242 54.000 -0.069 0.000 0.860 49 D CB 1.390 42.101 40.800 -0.148 0.000 1.548 49 D HN -0.085 nan 8.370 nan 0.000 0.460 50 N N 1.589 120.307 118.700 0.030 0.000 3.321 50 N HA 0.259 4.998 4.740 -0.001 0.000 0.217 50 N C -1.880 173.734 175.510 0.173 0.000 1.405 50 N CA -0.360 52.796 53.050 0.176 0.000 0.799 50 N CB 0.381 39.043 38.487 0.291 0.000 1.619 50 N HN 0.291 nan 8.380 nan 0.000 0.648 51 R N 0.649 121.245 120.500 0.161 0.000 2.867 51 R HA 0.873 5.212 4.340 -0.001 0.000 0.268 51 R C -0.843 175.584 176.300 0.211 0.000 1.014 51 R CA -0.491 55.712 56.100 0.171 0.000 0.946 51 R CB 1.293 31.676 30.300 0.139 0.000 1.208 51 R HN 0.656 nan 8.270 nan 0.000 0.477 52 c N -0.713 118.017 118.600 0.217 0.000 3.307 52 c HA 0.875 5.445 4.570 -0.001 0.000 0.333 52 c C -1.776 172.458 174.090 0.241 0.000 1.291 52 c CA -1.301 55.137 56.329 0.181 0.000 1.273 52 c CB 0.755 43.377 42.510 0.186 0.000 1.580 52 c HN 0.912 nan 8.230 nan 0.000 0.481 53 Y N -1.015 119.375 120.300 0.151 0.000 2.624 53 Y HA 0.852 5.402 4.550 -0.001 0.000 0.334 53 Y C -1.594 174.378 175.900 0.120 0.000 1.155 53 Y CA -1.922 56.243 58.100 0.109 0.000 1.046 53 Y CB 0.606 39.102 38.460 0.061 0.000 1.316 53 Y HN 0.810 nan 8.280 nan 0.000 0.457 54 I N 2.274 123.019 120.570 0.292 0.000 2.441 54 I HA 0.407 4.577 4.170 -0.001 0.000 0.295 54 I C -1.346 174.942 176.117 0.284 0.000 0.994 54 I CA -0.480 60.926 61.300 0.178 0.000 1.144 54 I CB 1.935 39.964 38.000 0.047 0.000 1.314 54 I HN 0.748 nan 8.210 nan 0.000 0.445 55 D N 5.400 125.970 120.400 0.283 0.000 2.402 55 D HA 0.239 4.879 4.640 -0.001 0.000 0.252 55 D C -0.332 176.074 176.300 0.175 0.000 1.294 55 D CA -0.277 53.859 54.000 0.227 0.000 0.948 55 D CB 0.570 41.509 40.800 0.233 0.000 1.202 55 D HN 0.523 nan 8.370 nan 0.000 0.561 56 N N 3.587 122.354 118.700 0.111 0.000 2.726 56 N HA -0.165 4.574 4.740 -0.001 0.000 0.253 56 N C 0.801 176.357 175.510 0.076 0.000 1.059 56 N CA 1.361 54.462 53.050 0.084 0.000 0.701 56 N CB -0.909 37.628 38.487 0.083 0.000 0.899 56 N HN 0.908 nan 8.380 nan 0.000 0.548 57 G N -0.449 108.387 108.800 0.061 0.000 2.179 57 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.257 57 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.257 57 G C -0.134 174.771 174.900 0.008 0.000 1.010 57 G CA 0.971 46.092 45.100 0.034 0.000 0.736 57 G HN 0.614 nan 8.290 nan 0.000 0.513 58 K N -0.922 119.493 120.400 0.024 0.000 2.422 58 K HA 0.668 4.987 4.320 -0.001 0.000 0.251 58 K C -0.791 175.761 176.600 -0.080 0.000 0.933 58 K CA -1.111 55.155 56.287 -0.035 0.000 0.798 58 K CB 2.447 34.969 32.500 0.036 0.000 1.238 58 K HN 0.127 nan 8.250 nan 0.000 0.428 59 L N 2.454 123.511 121.223 -0.277 0.000 2.325 59 L HA 0.573 4.913 4.340 -0.001 0.000 0.279 59 L C -1.588 175.001 176.870 -0.468 0.000 1.054 59 L CA 0.051 54.695 54.840 -0.327 0.000 0.804 59 L CB 0.479 42.288 42.059 -0.417 0.000 1.200 59 L HN 0.493 nan 8.230 nan 0.000 0.436 60 F N 4.284 123.973 119.950 -0.435 0.000 2.536 60 F HA 0.772 5.299 4.527 -0.001 0.000 0.322 60 F C -0.018 175.586 175.800 -0.328 0.000 1.144 60 F CA -0.401 57.317 58.000 -0.469 0.000 0.924 60 F CB 2.061 40.472 39.000 -0.982 0.000 1.181 60 F HN 0.662 nan 8.300 nan 0.000 0.438 61 A N 4.280 127.131 122.820 0.052 0.000 2.427 61 A HA 0.848 5.168 4.320 -0.001 0.000 0.298 61 A C -1.265 176.485 177.584 0.277 0.000 1.036 61 A CA -0.757 51.403 52.037 0.205 0.000 0.701 61 A CB 1.779 20.956 19.000 0.296 0.000 1.250 61 A HN 0.816 nan 8.150 nan 0.000 0.412 62 R N 1.537 122.121 120.500 0.140 0.000 2.686 62 R HA 0.735 5.074 4.340 -0.001 0.000 0.286 62 R C -0.181 175.786 176.300 -0.554 0.000 0.969 62 R CA 0.060 56.053 56.100 -0.178 0.000 0.898 62 R CB 2.162 32.408 30.300 -0.090 0.000 1.183 62 R HN 1.301 nan 8.270 nan 0.000 0.456 63 G N 0.222 108.137 108.800 -1.476 0.000 2.608 63 G HA2 0.459 4.418 3.960 -0.001 0.000 0.291 63 G HA3 0.459 4.418 3.960 -0.001 0.000 0.291 63 G C -1.786 172.127 174.900 -1.644 0.000 1.425 63 G CA -0.394 43.671 45.100 -1.726 0.000 0.787 63 G HN 0.528 nan 8.290 nan 0.000 0.484 64 S N -1.104 114.008 115.700 -0.981 0.000 2.537 64 S HA 0.789 5.258 4.470 -0.001 0.000 0.270 64 S C -1.536 172.994 174.600 -0.117 0.000 1.142 64 S CA -0.665 57.266 58.200 -0.448 0.000 0.870 64 S CB 1.273 64.315 63.200 -0.264 0.000 1.112 64 S HN 0.703 nan 8.310 nan 0.000 0.466 65 I N 3.226 123.813 120.570 0.028 0.000 2.656 65 I HA 0.477 4.647 4.170 -0.001 0.000 0.292 65 I C -0.755 175.396 176.117 0.056 0.000 1.144 65 I CA -1.088 60.282 61.300 0.116 0.000 1.038 65 I CB 2.272 40.384 38.000 0.187 0.000 1.244 65 I HN 0.579 nan 8.210 nan 0.000 0.420 66 V N 1.965 121.922 119.914 0.071 0.000 2.581 66 V HA 1.103 5.223 4.120 -0.001 0.000 0.303 66 V C 0.010 175.930 176.094 -0.290 0.000 1.041 66 V CA -0.174 62.121 62.300 -0.009 0.000 0.907 66 V CB 1.104 33.014 31.823 0.145 0.000 0.994 66 V HN 1.034 nan 8.190 nan 0.000 0.442 67 G N 3.087 111.504 108.800 -0.639 0.000 2.313 67 G HA2 0.274 4.233 3.960 -0.001 0.000 0.296 67 G HA3 0.274 4.233 3.960 -0.001 0.000 0.296 67 G C -0.756 173.628 174.900 -0.859 0.000 1.356 67 G CA -0.223 44.018 45.100 -1.431 0.000 0.833 67 G HN 1.251 nan 8.290 nan 0.000 0.552 68 N N -0.578 117.593 118.700 -0.882 0.000 2.376 68 N HA 0.259 4.999 4.740 -0.001 0.000 0.249 68 N C 0.345 175.790 175.510 -0.108 0.000 1.140 68 N CA -0.326 52.555 53.050 -0.281 0.000 0.870 68 N CB -0.089 38.377 38.487 -0.034 0.000 1.124 68 N HN 0.410 nan 8.380 nan 0.000 0.505 69 M N 0.614 120.171 119.600 -0.070 0.000 2.248 69 M HA 0.060 4.539 4.480 -0.001 0.000 0.345 69 M C 1.381 177.820 176.300 0.231 0.000 1.243 69 M CA 0.034 55.395 55.300 0.101 0.000 1.090 69 M CB 0.636 33.341 32.600 0.175 0.000 1.683 69 M HN 0.291 nan 8.290 nan 0.000 0.450 70 S N 2.230 118.064 115.700 0.224 0.000 2.503 70 S HA 0.220 4.689 4.470 -0.001 0.000 0.215 70 S C 0.453 175.296 174.600 0.405 0.000 1.003 70 S CA -0.353 58.005 58.200 0.264 0.000 0.910 70 S CB -0.008 63.276 63.200 0.139 0.000 0.790 70 S HN 0.784 nan 8.310 nan 0.000 0.514 71 R N -0.284 120.382 120.500 0.277 0.000 2.764 71 R HA 0.736 5.076 4.340 -0.001 0.000 0.270 71 R C -1.451 174.764 176.300 -0.141 0.000 1.014 71 R CA -1.026 55.088 56.100 0.022 0.000 0.904 71 R CB 0.902 31.178 30.300 -0.040 0.000 1.236 71 R HN 0.284 nan 8.270 nan 0.000 0.466 72 F N -1.602 118.015 119.950 -0.554 0.000 2.741 72 F HA 0.764 5.291 4.527 -0.001 0.000 0.313 72 F C -2.056 173.541 175.800 -0.338 0.000 1.153 72 F CA -1.213 56.507 58.000 -0.467 0.000 0.931 72 F CB 1.400 40.008 39.000 -0.652 0.000 1.335 72 F HN 0.246 nan 8.300 nan 0.000 0.460 73 V N 2.184 121.857 119.914 -0.401 0.000 2.623 73 V HA 0.403 4.523 4.120 -0.001 0.000 0.304 73 V C -1.588 174.474 176.094 -0.054 0.000 1.054 73 V CA -0.550 61.511 62.300 -0.399 0.000 0.882 73 V CB 1.715 33.352 31.823 -0.310 0.000 1.002 73 V HN 0.766 nan 8.190 nan 0.000 0.424 74 F N 4.164 124.038 119.950 -0.126 0.000 2.361 74 F HA 0.648 5.175 4.527 -0.000 0.000 0.364 74 F C -0.082 175.572 175.800 -0.242 0.000 1.120 74 F CA -0.517 57.411 58.000 -0.119 0.000 1.102 74 F CB 1.131 40.144 39.000 0.022 0.000 1.183 74 F HN 0.550 nan 8.300 nan 0.000 0.476 75 D N 8.791 128.775 120.400 -0.693 0.000 2.441 75 D HA 0.283 4.923 4.640 -0.001 0.000 0.287 75 D C -2.923 172.934 176.300 -0.738 0.000 1.198 75 D CA -2.221 51.412 54.000 -0.611 0.000 0.894 75 D CB 1.058 41.557 40.800 -0.501 0.000 1.070 75 D HN 0.164 nan 8.370 nan 0.000 0.499 76 P HA 0.303 nan 4.420 nan 0.000 0.280 76 P C -0.745 176.317 177.300 -0.396 0.000 1.244 76 P CA -0.543 62.182 63.100 -0.626 0.000 0.784 76 P CB 1.547 32.895 31.700 -0.586 0.000 0.913 77 K N 1.501 121.729 120.400 -0.286 0.000 2.375 77 K HA 0.698 5.018 4.320 -0.001 0.000 0.249 77 K C -0.570 175.906 176.600 -0.206 0.000 0.942 77 K CA -0.718 55.439 56.287 -0.218 0.000 0.806 77 K CB 2.082 34.493 32.500 -0.148 0.000 1.227 77 K HN 0.429 nan 8.250 nan 0.000 0.430 78 A N 1.584 124.235 122.820 -0.283 0.000 2.301 78 A HA 0.353 4.672 4.320 -0.001 0.000 0.298 78 A C -0.934 176.175 177.584 -0.791 0.000 1.185 78 A CA -0.255 51.467 52.037 -0.525 0.000 0.830 78 A CB 0.364 19.131 19.000 -0.388 0.000 1.112 78 A HN 0.629 nan 8.150 nan 0.000 0.508 79 D N 1.698 121.606 120.400 -0.819 0.000 2.344 79 D HA 0.375 5.014 4.640 -0.001 0.000 0.239 79 D C -0.865 175.126 176.300 -0.513 0.000 1.064 79 D CA -0.177 53.476 54.000 -0.578 0.000 0.829 79 D CB 0.661 41.264 40.800 -0.329 0.000 1.129 79 D HN 0.415 nan 8.370 nan 0.000 0.506 80 Y N 1.520 121.701 120.300 -0.198 0.000 2.583 80 Y HA 0.360 4.910 4.550 -0.001 0.000 0.294 80 Y C 1.362 177.208 175.900 -0.090 0.000 1.170 80 Y CA -0.700 57.318 58.100 -0.136 0.000 1.265 80 Y CB 0.105 38.519 38.460 -0.078 0.000 1.119 80 Y HN 0.604 nan 8.280 nan 0.000 0.522 81 G N -0.032 108.770 108.800 0.004 0.000 2.828 81 G HA2 0.208 4.167 3.960 -0.001 0.000 0.262 81 G HA3 0.208 4.167 3.960 -0.001 0.000 0.262 81 G C 0.805 175.701 174.900 -0.006 0.000 1.033 81 G CA 0.057 45.154 45.100 -0.005 0.000 1.248 81 G HN 1.113 nan 8.290 nan 0.000 0.551 82 G N -1.224 107.551 108.800 -0.041 0.000 2.659 82 G HA2 0.059 4.019 3.960 -0.001 0.000 0.212 82 G HA3 0.059 4.019 3.960 -0.001 0.000 0.212 82 G C 0.884 175.758 174.900 -0.043 0.000 1.226 82 G CA 1.148 46.224 45.100 -0.040 0.000 0.739 82 G HN 2.234 nan 8.290 nan 0.000 0.528 83 V N 1.250 121.157 119.914 -0.013 0.000 2.864 83 V HA 0.937 5.057 4.120 -0.001 0.000 0.314 83 V C 0.566 176.631 176.094 -0.048 0.000 1.073 83 V CA 1.042 63.338 62.300 -0.007 0.000 0.956 83 V CB 1.685 33.536 31.823 0.047 0.000 1.023 83 V HN 1.742 nan 8.190 nan 0.000 0.435 84 G N 3.944 112.674 108.800 -0.116 0.000 2.871 84 G HA2 0.770 4.729 3.960 -0.001 0.000 0.282 84 G HA3 0.770 4.729 3.960 -0.001 0.000 0.282 84 G C -1.244 173.545 174.900 -0.184 0.000 1.212 84 G CA 0.016 44.904 45.100 -0.353 0.000 0.812 84 G HN 1.088 nan 8.290 nan 0.000 0.547 85 E N -0.883 119.170 120.200 -0.245 0.000 2.396 85 E HA 0.332 4.682 4.350 -0.001 0.000 0.280 85 E C -1.603 174.927 176.600 -0.118 0.000 1.065 85 E CA -1.057 55.293 56.400 -0.084 0.000 0.831 85 E CB 0.803 30.531 29.700 0.046 0.000 1.272 85 E HN 0.216 nan 8.360 nan 0.000 0.443 86 N N 0.812 119.460 118.700 -0.087 0.000 2.518 86 N HA 0.286 5.025 4.740 -0.001 0.000 0.266 86 N C -0.701 174.638 175.510 -0.284 0.000 1.196 86 N CA 0.041 52.951 53.050 -0.233 0.000 0.947 86 N CB 0.511 38.823 38.487 -0.292 0.000 1.098 86 N HN 0.380 nan 8.380 nan 0.000 0.450 87 L N 2.013 122.992 121.223 -0.407 0.000 2.331 87 L HA 0.421 4.761 4.340 -0.001 0.000 0.275 87 L C -0.823 175.708 176.870 -0.565 0.000 1.022 87 L CA -0.807 53.867 54.840 -0.278 0.000 0.812 87 L CB 0.837 42.828 42.059 -0.115 0.000 1.257 87 L HN 0.424 nan 8.230 nan 0.000 0.435 88 Y N 1.723 122.033 120.300 0.016 0.000 2.326 88 Y HA 0.471 5.021 4.550 -0.001 0.000 0.331 88 Y C 0.016 175.944 175.900 0.048 0.000 0.962 88 Y CA -0.941 57.173 58.100 0.023 0.000 1.167 88 Y CB 1.927 40.393 38.460 0.009 0.000 1.148 88 Y HN 0.255 nan 8.280 nan 0.000 0.463 89 V N 0.442 120.455 119.914 0.164 0.000 2.630 89 V HA 0.494 4.613 4.120 -0.001 0.000 0.305 89 V C -0.015 176.165 176.094 0.143 0.000 1.046 89 V CA -0.778 61.612 62.300 0.151 0.000 0.934 89 V CB 1.597 33.520 31.823 0.167 0.000 1.003 89 V HN 0.818 nan 8.190 nan 0.000 0.451 90 H N 2.881 121.979 119.070 0.046 0.000 2.790 90 H HA 0.325 4.881 4.556 -0.001 0.000 0.358 90 H C 1.253 176.594 175.328 0.022 0.000 1.103 90 H CA 0.643 56.710 56.048 0.032 0.000 1.426 90 H CB 2.061 31.831 29.762 0.012 0.000 1.424 90 H HN 1.016 nan 8.280 nan 0.000 0.599 91 A N 4.019 126.694 122.820 -0.242 0.000 2.076 91 A HA -0.176 4.143 4.320 -0.001 0.000 0.220 91 A C 1.826 179.480 177.584 0.116 0.000 1.160 91 A CA 1.564 53.574 52.037 -0.045 0.000 0.653 91 A CB -0.138 18.797 19.000 -0.108 0.000 0.801 91 A HN 0.757 nan 8.150 nan 0.000 0.455 92 D N 0.277 120.905 120.400 0.380 0.000 2.264 92 D HA -0.070 4.569 4.640 -0.001 0.000 0.208 92 D C 0.457 176.814 176.300 0.094 0.000 0.966 92 D CA 0.955 55.081 54.000 0.210 0.000 0.864 92 D CB -0.246 40.645 40.800 0.153 0.000 0.933 92 D HN 0.377 nan 8.370 nan 0.000 0.499 93 D N -0.327 120.128 120.400 0.091 0.000 2.328 93 D HA 0.045 4.684 4.640 -0.001 0.000 0.226 93 D C -0.232 176.038 176.300 -0.051 0.000 1.066 93 D CA 0.167 54.181 54.000 0.023 0.000 0.861 93 D CB 0.765 41.586 40.800 0.035 0.000 0.912 93 D HN -0.011 nan 8.370 nan 0.000 0.521 94 V N 0.800 120.666 119.914 -0.080 0.000 2.623 94 V HA 0.308 4.427 4.120 -0.001 0.000 0.304 94 V C -0.377 175.654 176.094 -0.105 0.000 1.054 94 V CA -0.831 61.356 62.300 -0.189 0.000 0.882 94 V CB 2.648 34.286 31.823 -0.308 0.000 1.002 94 V HN -0.136 nan 8.190 nan 0.000 0.424 95 E N 4.083 124.213 120.200 -0.117 0.000 2.218 95 E HA 0.506 4.855 4.350 -0.001 0.000 0.263 95 E C -1.671 174.877 176.600 -0.087 0.000 0.879 95 E CA -0.558 55.799 56.400 -0.071 0.000 0.762 95 E CB 2.836 32.501 29.700 -0.057 0.000 1.166 95 E HN 0.506 nan 8.360 nan 0.000 0.415 96 F N 3.097 122.888 119.950 -0.265 0.000 2.482 96 F HA 0.418 4.944 4.527 -0.001 0.000 0.331 96 F C -1.216 174.498 175.800 -0.143 0.000 1.115 96 F CA -0.979 56.826 58.000 -0.326 0.000 0.955 96 F CB 1.237 39.933 39.000 -0.507 0.000 1.136 96 F HN 0.163 nan 8.300 nan 0.000 0.452 97 V N 7.849 127.305 119.914 -0.763 0.000 2.304 97 V HA 0.330 4.450 4.120 -0.001 0.000 0.278 97 V C -2.244 173.256 176.094 -0.991 0.000 1.018 97 V CA -2.071 59.852 62.300 -0.628 0.000 0.814 97 V CB 1.021 32.651 31.823 -0.322 0.000 1.021 97 V HN 0.642 nan 8.190 nan 0.000 0.440 98 P HA 0.084 nan 4.420 nan 0.000 0.261 98 P C 1.170 178.265 177.300 -0.342 0.000 1.165 98 P CA 1.695 64.397 63.100 -0.663 0.000 0.759 98 P CB 0.488 32.066 31.700 -0.202 0.000 0.772 99 G N 2.444 111.119 108.800 -0.209 0.000 2.212 99 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.266 99 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.266 99 G C 0.803 175.627 174.900 -0.126 0.000 0.978 99 G CA 0.659 45.695 45.100 -0.107 0.000 0.632 99 G HN 0.570 nan 8.290 nan 0.000 0.537 100 E N -0.975 119.099 120.200 -0.209 0.000 2.629 100 E HA 0.370 4.719 4.350 -0.001 0.000 0.197 100 E C 0.906 177.407 176.600 -0.165 0.000 0.955 100 E CA 0.721 57.032 56.400 -0.148 0.000 1.191 100 E CB 0.813 30.439 29.700 -0.125 0.000 1.175 100 E HN 0.790 nan 8.360 nan 0.000 0.501 101 S N -0.182 115.387 115.700 -0.218 0.000 2.611 101 S HA 0.504 4.974 4.470 -0.001 0.000 0.268 101 S C -1.795 172.760 174.600 -0.075 0.000 1.156 101 S CA -1.014 57.111 58.200 -0.125 0.000 0.817 101 S CB 1.823 64.968 63.200 -0.093 0.000 1.122 101 S HN 0.077 nan 8.310 nan 0.000 0.466 102 L N 1.197 122.429 121.223 0.015 0.000 2.441 102 L HA 0.654 4.994 4.340 -0.001 0.000 0.270 102 L C -1.636 175.273 176.870 0.065 0.000 0.973 102 L CA -0.270 54.596 54.840 0.042 0.000 0.842 102 L CB 1.425 43.516 42.059 0.053 0.000 1.239 102 L HN 0.998 nan 8.230 nan 0.000 0.406 103 K N 4.809 125.209 120.400 -0.001 0.000 2.426 103 K HA 0.596 4.916 4.320 -0.001 0.000 0.251 103 K C -1.604 175.015 176.600 0.032 0.000 0.941 103 K CA -0.561 55.694 56.287 -0.053 0.000 0.808 103 K CB 2.517 34.933 32.500 -0.140 0.000 1.265 103 K HN 0.566 nan 8.250 nan 0.000 0.432 104 W N 0.577 121.775 121.300 -0.169 0.000 2.844 104 W HA 0.578 5.238 4.660 -0.000 0.000 0.340 104 W C -0.619 175.844 176.519 -0.094 0.000 1.093 104 W CA -0.748 56.458 57.345 -0.232 0.000 1.212 104 W CB 0.908 30.165 29.460 -0.339 0.000 1.422 104 W HN 0.444 nan 8.180 nan 0.000 0.515 105 N N 2.205 120.967 118.700 0.103 0.000 2.697 105 N HA 0.150 4.890 4.740 -0.001 0.000 0.253 105 N C -1.786 173.771 175.510 0.079 0.000 1.604 105 N CA -0.376 52.709 53.050 0.058 0.000 0.772 105 N CB 0.725 39.218 38.487 0.009 0.000 1.267 105 N HN 0.358 nan 8.380 nan 0.000 0.510 106 V N 2.282 122.278 119.914 0.136 0.000 2.540 106 V HA 0.236 4.355 4.120 -0.001 0.000 0.297 106 V C 0.623 176.639 176.094 -0.130 0.000 1.024 106 V CA 0.331 62.653 62.300 0.036 0.000 1.105 106 V CB 0.059 31.940 31.823 0.096 0.000 0.938 106 V HN 0.341 nan 8.190 nan 0.000 0.482 107 R N 3.890 124.243 120.500 -0.245 0.000 2.686 107 R HA 0.449 4.789 4.340 -0.001 0.000 0.283 107 R C 0.325 176.221 176.300 -0.673 0.000 0.978 107 R CA -0.923 54.845 56.100 -0.554 0.000 0.897 107 R CB 1.171 31.387 30.300 -0.140 0.000 1.192 107 R HN 0.709 nan 8.270 nan 0.000 0.457 108 N N 1.059 119.035 118.700 -1.206 0.000 2.710 108 N HA -0.217 4.523 4.740 -0.001 0.000 0.249 108 N C -0.926 174.381 175.510 -0.338 0.000 1.059 108 N CA 0.650 53.359 53.050 -0.567 0.000 0.720 108 N CB -0.538 37.830 38.487 -0.199 0.000 0.983 108 N HN 0.294 nan 8.380 nan 0.000 0.544 109 L N 1.882 122.873 121.223 -0.387 0.000 2.283 109 L HA 0.209 4.548 4.340 -0.001 0.000 0.287 109 L C 0.159 176.942 176.870 -0.145 0.000 1.073 109 L CA -0.237 54.486 54.840 -0.195 0.000 0.822 109 L CB 0.503 42.463 42.059 -0.165 0.000 1.186 109 L HN -0.004 nan 8.230 nan 0.000 0.436 110 D N 4.172 124.531 120.400 -0.068 0.000 2.488 110 D HA 0.288 4.928 4.640 -0.001 0.000 0.238 110 D C 0.016 176.313 176.300 -0.004 0.000 1.138 110 D CA 0.538 54.520 54.000 -0.029 0.000 0.873 110 D CB 1.180 41.983 40.800 0.006 0.000 1.183 110 D HN 0.408 nan 8.370 nan 0.000 0.458 111 V N -1.444 118.471 119.914 0.002 0.000 3.182 111 V HA 0.553 4.673 4.120 -0.001 0.000 0.308 111 V C -0.251 175.919 176.094 0.126 0.000 1.240 111 V CA -1.238 61.110 62.300 0.081 0.000 1.063 111 V CB 1.818 33.596 31.823 -0.076 0.000 1.076 111 V HN 0.352 nan 8.190 nan 0.000 0.446 112 M N 0.917 120.662 119.600 0.241 0.000 2.359 112 M HA 0.428 4.908 4.480 -0.001 0.000 0.322 112 M C -1.842 174.547 176.300 0.148 0.000 1.166 112 M CA -1.503 53.874 55.300 0.128 0.000 1.067 112 M CB 1.781 34.379 32.600 -0.004 0.000 1.523 112 M HN 0.451 nan 8.290 nan 0.000 0.467 113 P HA -0.097 nan 4.420 nan 0.000 0.218 113 P C 0.956 178.310 177.300 0.089 0.000 1.148 113 P CA 1.392 64.536 63.100 0.073 0.000 0.822 113 P CB -0.062 31.654 31.700 0.027 0.000 0.784 114 I N -2.742 117.818 120.570 -0.017 0.000 3.010 114 I HA -0.135 4.035 4.170 -0.001 0.000 0.271 114 I C 1.018 177.240 176.117 0.176 0.000 1.293 114 I CA 0.021 61.288 61.300 -0.056 0.000 1.452 114 I CB -0.967 36.796 38.000 -0.395 0.000 1.082 114 I HN -0.127 nan 8.210 nan 0.000 0.484 115 F N 2.899 122.961 119.950 0.187 0.000 2.569 115 F HA -0.105 4.422 4.527 -0.000 0.000 0.395 115 F C 1.387 177.306 175.800 0.198 0.000 1.028 115 F CA 0.797 58.990 58.000 0.322 0.000 1.158 115 F CB 0.317 39.450 39.000 0.220 0.000 1.023 115 F HN 0.048 nan 8.300 nan 0.000 0.547 116 E N 1.941 122.097 120.200 -0.073 0.000 2.121 116 E HA 0.074 4.424 4.350 -0.001 0.000 0.194 116 E C 0.381 176.965 176.600 -0.027 0.000 0.940 116 E CA 0.875 57.279 56.400 0.007 0.000 0.884 116 E CB 0.470 30.154 29.700 -0.026 0.000 0.874 116 E HN 0.673 nan 8.360 nan 0.000 0.471 117 T N -1.384 112.993 114.554 -0.296 0.000 2.838 117 T HA 0.520 4.869 4.350 -0.001 0.000 0.292 117 T C -1.169 173.371 174.700 -0.267 0.000 1.113 117 T CA -0.908 61.119 62.100 -0.122 0.000 1.008 117 T CB 1.488 70.328 68.868 -0.048 0.000 1.259 117 T HN 0.006 nan 8.240 nan 0.000 0.520 118 L N 1.622 122.871 121.223 0.043 0.000 2.280 118 L HA 0.795 5.135 4.340 -0.001 0.000 0.287 118 L C -0.209 176.662 176.870 0.002 0.000 1.023 118 L CA -0.674 54.212 54.840 0.076 0.000 0.819 118 L CB 0.486 42.673 42.059 0.214 0.000 1.212 118 L HN 1.024 nan 8.230 nan 0.000 0.420 119 A N 5.615 128.404 122.820 -0.051 0.000 2.253 119 A HA 0.602 4.921 4.320 -0.001 0.000 0.316 119 A C -1.080 176.475 177.584 -0.050 0.000 1.327 119 A CA -0.450 51.608 52.037 0.036 0.000 0.917 119 A CB 0.415 19.468 19.000 0.089 0.000 1.162 119 A HN 0.672 nan 8.150 nan 0.000 0.535 120 L N 3.321 124.489 121.223 -0.093 0.000 2.277 120 L HA 0.457 4.797 4.340 -0.001 0.000 0.284 120 L C 0.325 176.886 176.870 -0.515 0.000 1.028 120 L CA -0.221 54.392 54.840 -0.378 0.000 0.835 120 L CB 0.902 42.712 42.059 -0.415 0.000 1.215 120 L HN 0.741 nan 8.230 nan 0.000 0.425 121 R N 5.444 125.438 120.500 -0.843 0.000 2.254 121 R HA 0.687 5.026 4.340 -0.001 0.000 0.318 121 R C -1.604 174.219 176.300 -0.795 0.000 1.031 121 R CA -0.448 54.927 56.100 -1.209 0.000 0.905 121 R CB 0.623 29.917 30.300 -1.677 0.000 1.050 121 R HN 0.722 nan 8.270 nan 0.000 0.456 122 L N 4.741 125.589 121.223 -0.625 0.000 2.381 122 L HA 0.543 4.883 4.340 -0.001 0.000 0.268 122 L C -0.958 175.706 176.870 -0.344 0.000 0.997 122 L CA -1.258 53.332 54.840 -0.416 0.000 0.818 122 L CB 2.213 44.078 42.059 -0.324 0.000 1.310 122 L HN 0.459 nan 8.230 nan 0.000 0.416 123 V N 4.534 124.294 119.914 -0.257 0.000 2.409 123 V HA 0.552 4.671 4.120 -0.001 0.000 0.290 123 V C -1.051 174.945 176.094 -0.164 0.000 1.017 123 V CA -0.273 61.900 62.300 -0.211 0.000 0.841 123 V CB 1.573 33.280 31.823 -0.193 0.000 1.003 123 V HN 0.600 nan 8.190 nan 0.000 0.426 124 L N 6.385 127.501 121.223 -0.178 0.000 2.305 124 L HA 0.602 4.942 4.340 -0.001 0.000 0.284 124 L C 0.620 177.458 176.870 -0.053 0.000 1.013 124 L CA -0.601 54.160 54.840 -0.132 0.000 0.819 124 L CB 1.617 43.500 42.059 -0.293 0.000 1.227 124 L HN 0.715 nan 8.230 nan 0.000 0.417 125 Q N 2.660 122.454 119.800 -0.009 0.000 2.461 125 Q HA -0.278 4.061 4.340 -0.001 0.000 0.264 125 Q C 1.136 177.141 176.000 0.008 0.000 1.085 125 Q CA 1.173 56.989 55.803 0.021 0.000 1.006 125 Q CB -1.060 27.714 28.738 0.060 0.000 1.437 125 Q HN 1.239 nan 8.270 nan 0.000 0.514 126 G N -0.813 107.970 108.800 -0.029 0.000 2.241 126 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.244 126 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.244 126 G C -0.201 174.690 174.900 -0.015 0.000 0.998 126 G CA 0.140 45.224 45.100 -0.027 0.000 0.621 126 G HN 0.367 nan 8.290 nan 0.000 0.519 127 D N 0.990 121.392 120.400 0.002 0.000 2.277 127 D HA 0.483 5.123 4.640 -0.001 0.000 0.249 127 D C 0.492 176.769 176.300 -0.038 0.000 1.134 127 D CA -0.034 53.986 54.000 0.034 0.000 0.863 127 D CB 2.008 42.898 40.800 0.150 0.000 1.143 127 D HN 0.152 nan 8.370 nan 0.000 0.458 128 V N 4.053 123.959 119.914 -0.013 0.000 2.465 128 V HA 0.440 4.560 4.120 -0.001 0.000 0.279 128 V C 0.555 176.645 176.094 -0.006 0.000 1.045 128 V CA -0.565 61.697 62.300 -0.064 0.000 0.938 128 V CB 0.972 32.781 31.823 -0.022 0.000 0.986 128 V HN 0.386 nan 8.190 nan 0.000 0.467 129 I N 0.558 121.065 120.570 -0.106 0.000 2.722 129 I HA 0.634 4.804 4.170 -0.001 0.000 0.295 129 I C -1.759 174.314 176.117 -0.074 0.000 1.161 129 I CA -0.763 60.548 61.300 0.019 0.000 1.032 129 I CB 2.129 40.142 38.000 0.021 0.000 1.244 129 I HN 0.511 nan 8.210 nan 0.000 0.421 130 W N 5.444 126.721 121.300 -0.037 0.000 2.520 130 W HA 0.740 5.400 4.660 -0.000 0.000 0.323 130 W C -1.016 175.484 176.519 -0.031 0.000 1.062 130 W CA -0.519 56.787 57.345 -0.064 0.000 1.215 130 W CB 1.780 31.203 29.460 -0.062 0.000 1.340 130 W HN 0.271 nan 8.180 nan 0.000 0.516 131 L N 2.615 123.938 121.223 0.167 0.000 2.319 131 L HA 0.646 4.986 4.340 -0.001 0.000 0.267 131 L C -0.295 176.656 176.870 0.135 0.000 1.011 131 L CA -1.281 53.642 54.840 0.139 0.000 0.818 131 L CB 1.928 44.054 42.059 0.112 0.000 1.316 131 L HN 0.386 nan 8.230 nan 0.000 0.432 132 R N 0.724 121.300 120.500 0.126 0.000 2.628 132 R HA 0.732 5.072 4.340 -0.001 0.000 0.288 132 R C -1.787 174.583 176.300 0.118 0.000 0.980 132 R CA -0.351 55.810 56.100 0.101 0.000 0.891 132 R CB 1.629 31.973 30.300 0.074 0.000 1.188 132 R HN 0.725 nan 8.270 nan 0.000 0.450 133 c N 5.202 123.876 118.600 0.124 0.000 2.397 133 c HA 0.598 5.168 4.570 -0.001 0.000 0.325 133 c C -0.939 173.245 174.090 0.157 0.000 1.201 133 c CA -0.417 56.007 56.329 0.157 0.000 1.377 133 c CB 0.979 43.611 42.510 0.205 0.000 2.038 133 c HN 0.638 nan 8.230 nan 0.000 0.457 134 V N 8.427 128.427 119.914 0.144 0.000 2.383 134 V HA 0.358 4.478 4.120 -0.001 0.000 0.275 134 V C -1.946 174.253 176.094 0.175 0.000 1.036 134 V CA -1.233 61.154 62.300 0.146 0.000 0.889 134 V CB 1.325 33.214 31.823 0.109 0.000 0.985 134 V HN 0.785 nan 8.190 nan 0.000 0.459 135 P HA 0.110 nan 4.420 nan 0.000 0.265 135 P C 0.562 177.971 177.300 0.182 0.000 1.193 135 P CA 0.150 63.381 63.100 0.220 0.000 0.765 135 P CB 0.721 32.566 31.700 0.241 0.000 0.823 136 E N 2.418 122.733 120.200 0.192 0.000 2.216 136 E HA 0.145 4.495 4.350 -0.001 0.000 0.192 136 E C 0.431 177.098 176.600 0.111 0.000 0.973 136 E CA 0.203 56.682 56.400 0.131 0.000 0.851 136 E CB 0.064 29.831 29.700 0.111 0.000 0.804 136 E HN 0.298 nan 8.360 nan 0.000 0.477 137 L N 0.000 121.322 121.223 0.164 0.000 2.949 137 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 137 L CA 0.000 54.922 54.840 0.137 0.000 0.813 137 L CB 0.000 42.111 42.059 0.088 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502