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 1upq_1_A DATA FIRST_RESID 47 DATA SEQUENCE LRRDPNLPVH IRGWLHKQDS SGLRLWKRRW FVLSGHCLFY YKDSREESVL DATA SEQUENCE GSVLLPSYNI RPDGPGAPRG RRFTFTAEHP GMRTYVLAAD TLEDLRGWLR DATA SEQUENCE ALGRASR 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 47 L HA 0.000 nan 4.340 nan 0.000 0.249 47 L C 0.000 177.019 176.870 0.248 0.000 1.165 47 L CA 0.000 54.926 54.840 0.144 0.000 0.813 47 L CB 0.000 42.126 42.059 0.112 0.000 0.961 48 R N 0.965 121.602 120.500 0.229 0.000 2.589 48 R HA 0.813 5.150 4.340 -0.005 0.000 0.293 48 R C -0.692 175.629 176.300 0.035 0.000 0.963 48 R CA -0.715 55.453 56.100 0.113 0.000 0.905 48 R CB 1.786 32.113 30.300 0.045 0.000 1.144 48 R HN 0.716 nan 8.270 nan 0.000 0.459 49 R N 1.275 121.574 120.500 -0.335 0.000 2.357 49 R HA 0.174 4.511 4.340 -0.005 0.000 0.296 49 R C -0.981 175.195 176.300 -0.206 0.000 1.052 49 R CA -0.516 55.249 56.100 -0.560 0.000 0.988 49 R CB 1.052 30.791 30.300 -0.934 0.000 1.025 49 R HN 0.795 nan 8.270 nan 0.000 0.469 50 D N 4.966 125.295 120.400 -0.119 0.000 2.339 50 D HA 0.134 4.771 4.640 -0.005 0.000 0.241 50 D C -1.741 174.512 176.300 -0.077 0.000 1.183 50 D CA -2.278 51.683 54.000 -0.065 0.000 0.859 50 D CB 1.764 42.549 40.800 -0.024 0.000 1.067 50 D HN 0.307 nan 8.370 nan 0.000 0.484 51 P HA -0.075 nan 4.420 nan 0.000 0.222 51 P C 1.031 178.299 177.300 -0.055 0.000 1.147 51 P CA 1.125 64.185 63.100 -0.067 0.000 0.790 51 P CB 0.090 31.756 31.700 -0.057 0.000 0.780 52 N N -0.526 118.146 118.700 -0.046 0.000 2.333 52 N HA -0.031 4.706 4.740 -0.005 0.000 0.178 52 N C 0.793 176.275 175.510 -0.046 0.000 1.018 52 N CA 0.142 53.168 53.050 -0.041 0.000 0.882 52 N CB -0.892 37.576 38.487 -0.032 0.000 0.984 52 N HN 0.010 nan 8.380 nan 0.000 0.434 53 L N 1.760 122.954 121.223 -0.048 0.000 2.490 53 L HA 0.273 4.610 4.340 -0.005 0.000 0.274 53 L C -1.947 174.874 176.870 -0.083 0.000 1.201 53 L CA -1.526 53.280 54.840 -0.057 0.000 0.869 53 L CB 0.572 42.608 42.059 -0.040 0.000 1.123 53 L HN 0.214 nan 8.230 nan 0.000 0.484 54 P HA 0.078 nan 4.420 nan 0.000 0.269 54 P C -1.138 176.023 177.300 -0.233 0.000 1.209 54 P CA -0.196 62.805 63.100 -0.165 0.000 0.776 54 P CB 0.507 32.090 31.700 -0.195 0.000 0.876 55 V N 3.761 123.562 119.914 -0.188 0.000 2.394 55 V HA 0.092 4.209 4.120 -0.005 0.000 0.282 55 V C 1.455 177.421 176.094 -0.213 0.000 1.031 55 V CA -0.222 61.986 62.300 -0.154 0.000 0.881 55 V CB 0.770 32.568 31.823 -0.042 0.000 0.982 55 V HN 0.652 nan 8.190 nan 0.000 0.451 56 H N 4.021 123.069 119.070 -0.037 0.000 2.403 56 H HA 0.345 4.899 4.556 -0.004 0.000 0.298 56 H C 0.372 175.594 175.328 -0.176 0.000 1.059 56 H CA 1.180 57.177 56.048 -0.085 0.000 1.363 56 H CB 0.957 30.681 29.762 -0.064 0.000 1.410 56 H HN 0.478 nan 8.280 nan 0.000 0.528 57 I N 0.166 120.662 120.570 -0.123 0.000 2.800 57 I HA 0.250 4.417 4.170 -0.005 0.000 0.294 57 I C -1.389 174.529 176.117 -0.332 0.000 1.538 57 I CA -0.824 60.252 61.300 -0.372 0.000 1.010 57 I CB 2.131 39.661 38.000 -0.783 0.000 1.381 57 I HN 0.059 nan 8.210 nan 0.000 0.462 58 R N 5.003 125.325 120.500 -0.297 0.000 2.764 58 R HA 0.949 5.286 4.340 -0.005 0.000 0.270 58 R C -1.001 175.109 176.300 -0.317 0.000 1.014 58 R CA -0.233 55.759 56.100 -0.180 0.000 0.904 58 R CB 2.028 32.279 30.300 -0.082 0.000 1.236 58 R HN 1.058 nan 8.270 nan 0.000 0.466 59 G N 0.057 108.416 108.800 -0.734 0.000 2.359 59 G HA2 0.159 4.116 3.960 -0.005 0.000 0.293 59 G HA3 0.159 4.116 3.960 -0.005 0.000 0.293 59 G C -2.001 172.482 174.900 -0.694 0.000 1.300 59 G CA -1.021 43.419 45.100 -1.099 0.000 0.888 59 G HN 0.468 nan 8.290 nan 0.000 0.541 60 W N -0.052 121.172 121.300 -0.126 0.000 2.190 60 W HA 0.648 5.306 4.660 -0.003 0.000 0.330 60 W C 0.546 177.097 176.519 0.055 0.000 1.299 60 W CA -0.287 57.125 57.345 0.111 0.000 1.215 60 W CB 0.771 30.341 29.460 0.185 0.000 1.147 60 W HN 0.351 nan 8.180 nan 0.000 0.563 61 L N 2.431 123.844 121.223 0.318 0.000 2.409 61 L HA 0.339 4.676 4.340 -0.005 0.000 0.262 61 L C -0.724 176.210 176.870 0.106 0.000 0.992 61 L CA -1.388 53.490 54.840 0.063 0.000 0.817 61 L CB 1.926 43.732 42.059 -0.422 0.000 1.350 61 L HN 0.336 nan 8.230 nan 0.000 0.411 62 H N 1.387 120.528 119.070 0.119 0.000 2.646 62 H HA 0.295 4.848 4.556 -0.005 0.000 0.325 62 H C -0.514 174.990 175.328 0.294 0.000 1.075 62 H CA -0.050 56.124 56.048 0.210 0.000 1.421 62 H CB 1.094 30.910 29.762 0.091 0.000 1.461 62 H HN 0.257 nan 8.280 nan 0.000 0.525 63 K N 2.859 123.470 120.400 0.351 0.000 2.274 63 K HA 0.183 4.500 4.320 -0.005 0.000 0.262 63 K C -0.582 175.985 176.600 -0.054 0.000 0.961 63 K CA -0.782 55.565 56.287 0.100 0.000 0.833 63 K CB 1.175 33.626 32.500 -0.081 0.000 1.102 63 K HN 0.631 nan 8.250 nan 0.000 0.436 64 Q N 3.147 122.662 119.800 -0.476 0.000 2.352 64 Q HA -0.026 4.311 4.340 -0.005 0.000 0.260 64 Q C -0.195 175.529 176.000 -0.461 0.000 0.976 64 Q CA -0.320 54.971 55.803 -0.853 0.000 0.881 64 Q CB 0.811 28.818 28.738 -1.218 0.000 1.235 64 Q HN 0.711 nan 8.270 nan 0.000 0.419 65 D N 0.738 120.918 120.400 -0.367 0.000 2.414 65 D HA -0.038 4.599 4.640 -0.005 0.000 0.251 65 D C 0.054 176.226 176.300 -0.214 0.000 1.252 65 D CA -0.056 53.805 54.000 -0.232 0.000 0.999 65 D CB 0.985 41.693 40.800 -0.154 0.000 1.093 65 D HN 0.466 nan 8.370 nan 0.000 0.515 66 S N -1.780 113.832 115.700 -0.146 0.000 2.754 66 S HA 0.072 4.539 4.470 -0.005 0.000 0.247 66 S C 1.238 175.789 174.600 -0.082 0.000 1.031 66 S CA 0.259 58.390 58.200 -0.116 0.000 1.014 66 S CB -0.698 62.446 63.200 -0.093 0.000 0.918 66 S HN 0.492 nan 8.310 nan 0.000 0.519 67 S N 0.463 116.114 115.700 -0.082 0.000 2.461 67 S HA 0.383 4.850 4.470 -0.005 0.000 0.228 67 S C 1.772 176.337 174.600 -0.057 0.000 1.005 67 S CA 0.959 59.124 58.200 -0.058 0.000 0.942 67 S CB -0.575 62.594 63.200 -0.052 0.000 0.776 67 S HN 1.629 nan 8.310 nan 0.000 0.514 68 G N 0.472 109.226 108.800 -0.076 0.000 2.218 68 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.216 68 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.216 68 G C 0.412 175.270 174.900 -0.070 0.000 0.994 68 G CA 0.172 45.231 45.100 -0.069 0.000 0.637 68 G HN 0.463 nan 8.290 nan 0.000 0.505 69 L N 1.027 122.206 121.223 -0.073 0.000 2.591 69 L HA 0.549 4.886 4.340 -0.005 0.000 0.228 69 L C 2.138 178.954 176.870 -0.090 0.000 1.133 69 L CA 1.643 56.445 54.840 -0.064 0.000 0.880 69 L CB -0.643 41.388 42.059 -0.047 0.000 1.033 69 L HN 1.126 nan 8.230 nan 0.000 0.450 70 R N -0.121 120.292 120.500 -0.144 0.000 3.188 70 R HA -0.179 4.157 4.340 -0.005 0.000 0.247 70 R C -0.120 176.016 176.300 -0.273 0.000 0.918 70 R CA 1.117 57.074 56.100 -0.238 0.000 0.629 70 R CB -3.306 26.884 30.300 -0.183 0.000 1.087 70 R HN 0.107 nan 8.270 nan 0.000 0.462 71 L N -1.080 119.998 121.223 -0.242 0.000 2.416 71 L HA 0.785 5.122 4.340 -0.005 0.000 0.262 71 L C 0.795 177.491 176.870 -0.289 0.000 1.093 71 L CA -1.657 53.091 54.840 -0.153 0.000 0.801 71 L CB 1.118 43.150 42.059 -0.046 0.000 1.191 71 L HN 0.536 nan 8.230 nan 0.000 0.459 72 W N 0.922 122.218 121.300 -0.006 0.000 2.627 72 W HA 0.617 5.273 4.660 -0.006 0.000 0.339 72 W C -0.110 176.447 176.519 0.064 0.000 1.058 72 W CA -0.553 56.807 57.345 0.025 0.000 1.223 72 W CB 1.215 30.695 29.460 0.033 0.000 1.389 72 W HN 0.264 nan 8.180 nan 0.000 0.541 73 K N 2.356 122.933 120.400 0.296 0.000 2.507 73 K HA 0.365 4.682 4.320 -0.005 0.000 0.251 73 K C -0.759 175.951 176.600 0.183 0.000 0.943 73 K CA -0.824 55.581 56.287 0.197 0.000 0.794 73 K CB 1.349 33.904 32.500 0.092 0.000 1.188 73 K HN 0.460 nan 8.250 nan 0.000 0.428 74 R N 4.050 124.614 120.500 0.106 0.000 2.421 74 R HA 0.197 4.534 4.340 -0.005 0.000 0.305 74 R C -0.448 176.003 176.300 0.250 0.000 1.039 74 R CA 0.056 56.133 56.100 -0.039 0.000 1.003 74 R CB 0.361 30.488 30.300 -0.289 0.000 0.959 74 R HN 0.537 nan 8.270 nan 0.000 0.427 75 R N 3.458 124.177 120.500 0.365 0.000 2.888 75 R HA 0.246 4.583 4.340 -0.005 0.000 0.266 75 R C -0.875 175.715 176.300 0.484 0.000 1.020 75 R CA -0.674 55.638 56.100 0.354 0.000 0.963 75 R CB 1.241 31.462 30.300 -0.132 0.000 1.197 75 R HN 0.664 nan 8.270 nan 0.000 0.481 76 W N 3.231 124.550 121.300 0.031 0.000 2.316 76 W HA 0.368 5.024 4.660 -0.007 0.000 0.308 76 W C -1.466 175.087 176.519 0.057 0.000 1.106 76 W CA -0.496 56.761 57.345 -0.147 0.000 1.262 76 W CB 0.508 29.723 29.460 -0.409 0.000 1.233 76 W HN 0.354 nan 8.180 nan 0.000 0.447 77 F N 4.015 123.845 119.950 -0.199 0.000 2.458 77 F HA 0.501 5.024 4.527 -0.005 0.000 0.330 77 F C -0.025 175.861 175.800 0.143 0.000 1.082 77 F CA -0.658 57.397 58.000 0.091 0.000 0.995 77 F CB 1.718 40.688 39.000 -0.050 0.000 1.170 77 F HN -0.143 nan 8.300 nan 0.000 0.478 78 V N 4.324 124.573 119.914 0.559 0.000 2.623 78 V HA 0.341 4.457 4.120 -0.005 0.000 0.304 78 V C -0.832 175.583 176.094 0.536 0.000 1.054 78 V CA -0.815 61.774 62.300 0.482 0.000 0.882 78 V CB 2.087 34.207 31.823 0.495 0.000 1.002 78 V HN 0.594 nan 8.190 nan 0.000 0.424 79 L N 3.941 125.404 121.223 0.401 0.000 2.262 79 L HA 0.731 5.068 4.340 -0.005 0.000 0.288 79 L C -0.093 176.969 176.870 0.321 0.000 1.035 79 L CA 0.190 55.245 54.840 0.357 0.000 0.820 79 L CB 1.474 43.706 42.059 0.288 0.000 1.204 79 L HN 0.756 nan 8.230 nan 0.000 0.424 80 S N 3.232 119.155 115.700 0.371 0.000 2.571 80 S HA 0.752 5.219 4.470 -0.005 0.000 0.284 80 S C 0.340 175.093 174.600 0.256 0.000 1.128 80 S CA 0.326 58.684 58.200 0.263 0.000 0.970 80 S CB 1.467 64.817 63.200 0.250 0.000 1.039 80 S HN 1.130 nan 8.310 nan 0.000 0.485 81 G N 4.197 113.084 108.800 0.144 0.000 2.622 81 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.307 81 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.307 81 G C 0.126 175.037 174.900 0.019 0.000 1.226 81 G CA 0.848 45.956 45.100 0.015 0.000 0.997 81 G HN 0.984 nan 8.290 nan 0.000 0.551 82 H N -0.483 118.658 119.070 0.118 0.000 2.469 82 H HA 0.472 5.026 4.556 -0.004 0.000 0.286 82 H C 0.082 175.403 175.328 -0.012 0.000 1.106 82 H CA -0.405 55.669 56.048 0.043 0.000 1.055 82 H CB 0.146 29.919 29.762 0.018 0.000 1.618 82 H HN 0.495 nan 8.280 nan 0.000 0.559 83 C N 1.383 120.728 119.300 0.074 0.000 2.507 83 C HA 0.411 4.868 4.460 -0.005 0.000 0.319 83 C C -0.326 174.525 174.990 -0.231 0.000 1.208 83 C CA -0.979 57.933 59.018 -0.178 0.000 1.619 83 C CB 1.301 28.833 27.740 -0.347 0.000 2.230 83 C HN 0.374 nan 8.230 nan 0.000 0.492 84 L N 3.102 124.107 121.223 -0.363 0.000 2.296 84 L HA 0.723 5.060 4.340 -0.005 0.000 0.286 84 L C -1.096 175.548 176.870 -0.377 0.000 1.023 84 L CA 0.236 54.985 54.840 -0.151 0.000 0.812 84 L CB 0.180 42.214 42.059 -0.043 0.000 1.223 84 L HN 0.573 nan 8.230 nan 0.000 0.421 85 F N 4.906 124.959 119.950 0.171 0.000 2.522 85 F HA 0.615 5.140 4.527 -0.003 0.000 0.324 85 F C -0.496 175.297 175.800 -0.012 0.000 1.077 85 F CA -0.510 57.484 58.000 -0.009 0.000 0.944 85 F CB 1.529 40.485 39.000 -0.073 0.000 1.175 85 F HN 0.494 nan 8.300 nan 0.000 0.468 86 Y N -0.089 120.074 120.300 -0.228 0.000 2.576 86 Y HA 0.821 5.369 4.550 -0.004 0.000 0.346 86 Y C -2.134 173.487 175.900 -0.466 0.000 1.018 86 Y CA -2.089 55.729 58.100 -0.471 0.000 1.050 86 Y CB 1.172 38.957 38.460 -1.126 0.000 1.280 86 Y HN 0.547 nan 8.280 nan 0.000 0.474 87 Y N 0.592 120.970 120.300 0.131 0.000 2.638 87 Y HA 0.427 4.973 4.550 -0.006 0.000 0.339 87 Y C 0.952 176.965 175.900 0.188 0.000 1.084 87 Y CA -1.478 56.692 58.100 0.116 0.000 1.068 87 Y CB 1.775 40.307 38.460 0.119 0.000 1.294 87 Y HN 0.629 nan 8.280 nan 0.000 0.480 88 K N 0.634 121.220 120.400 0.308 0.000 2.097 88 K HA -0.081 4.236 4.320 -0.005 0.000 0.206 88 K C -0.430 176.354 176.600 0.307 0.000 1.049 88 K CA 2.155 58.600 56.287 0.264 0.000 0.933 88 K CB -0.085 32.522 32.500 0.178 0.000 0.717 88 K HN 0.853 nan 8.250 nan 0.000 0.442 89 D N -3.925 116.576 120.400 0.169 0.000 2.838 89 D HA 0.024 4.660 4.640 -0.005 0.000 0.334 89 D C 0.063 175.995 176.300 -0.614 0.000 1.315 89 D CA -0.050 53.941 54.000 -0.015 0.000 0.917 89 D CB 0.160 41.035 40.800 0.125 0.000 1.435 89 D HN -0.125 nan 8.370 nan 0.000 0.517 90 S N -1.276 113.774 115.700 -1.083 0.000 2.607 90 S HA 0.002 4.469 4.470 -0.005 0.000 0.224 90 S C 1.269 175.227 174.600 -1.069 0.000 0.969 90 S CA 0.055 57.020 58.200 -2.057 0.000 0.927 90 S CB -0.476 61.485 63.200 -2.065 0.000 0.772 90 S HN 0.452 nan 8.310 nan 0.000 0.533 91 R N 1.239 121.373 120.500 -0.610 0.000 2.189 91 R HA 0.059 4.396 4.340 -0.005 0.000 0.223 91 R C 0.179 176.214 176.300 -0.442 0.000 1.092 91 R CA 0.900 56.762 56.100 -0.397 0.000 0.989 91 R CB -0.470 29.692 30.300 -0.230 0.000 0.876 91 R HN 0.536 nan 8.270 nan 0.000 0.457 92 E N 0.563 120.383 120.200 -0.634 0.000 2.389 92 E HA -0.204 4.143 4.350 -0.005 0.000 0.243 92 E C -1.133 175.100 176.600 -0.612 0.000 1.154 92 E CA 0.548 56.288 56.400 -1.100 0.000 0.723 92 E CB -1.170 28.010 29.700 -0.867 0.000 1.261 92 E HN 0.486 nan 8.360 nan 0.000 0.390 93 E N 0.747 120.826 120.200 -0.201 0.000 2.129 93 E HA 0.357 4.704 4.350 -0.005 0.000 0.268 93 E C -0.571 176.145 176.600 0.192 0.000 0.900 93 E CA -0.043 56.364 56.400 0.011 0.000 0.755 93 E CB 1.637 31.317 29.700 -0.033 0.000 1.117 93 E HN 0.350 nan 8.360 nan 0.000 0.410 94 S N 0.237 116.064 115.700 0.212 0.000 3.131 94 S HA -0.140 4.327 4.470 -0.005 0.000 0.767 94 S C -0.169 174.472 174.600 0.068 0.000 0.744 94 S CA -0.549 57.726 58.200 0.125 0.000 1.466 94 S CB -1.832 61.406 63.200 0.063 0.000 1.035 94 S HN 0.296 nan 8.310 nan 0.000 0.730 95 V N 5.762 125.609 119.914 -0.112 0.000 2.540 95 V HA 0.073 4.190 4.120 -0.005 0.000 0.297 95 V C 1.836 177.723 176.094 -0.345 0.000 1.024 95 V CA 0.681 62.713 62.300 -0.448 0.000 1.105 95 V CB 0.562 32.216 31.823 -0.281 0.000 0.938 95 V HN 0.859 nan 8.190 nan 0.000 0.482 96 L N 3.906 124.819 121.223 -0.516 0.000 2.463 96 L HA 0.419 4.755 4.340 -0.005 0.000 0.219 96 L C 1.023 177.482 176.870 -0.685 0.000 1.088 96 L CA 0.789 55.353 54.840 -0.460 0.000 0.849 96 L CB 0.221 42.091 42.059 -0.315 0.000 1.012 96 L HN 0.817 nan 8.230 nan 0.000 0.468 97 G N -0.754 107.406 108.800 -1.067 0.000 2.673 97 G HA2 0.512 4.469 3.960 -0.005 0.000 0.292 97 G HA3 0.512 4.469 3.960 -0.005 0.000 0.292 97 G C -1.447 173.218 174.900 -0.392 0.000 1.450 97 G CA -0.082 44.587 45.100 -0.718 0.000 0.837 97 G HN -0.032 nan 8.290 nan 0.000 0.505 98 S N -1.518 114.117 115.700 -0.109 0.000 2.550 98 S HA 0.809 5.275 4.470 -0.005 0.000 0.270 98 S C -1.318 173.174 174.600 -0.180 0.000 1.145 98 S CA -0.798 57.285 58.200 -0.195 0.000 0.852 98 S CB 1.918 64.978 63.200 -0.235 0.000 1.119 98 S HN 1.402 nan 8.310 nan 0.000 0.465 99 V N 1.674 121.373 119.914 -0.359 0.000 2.623 99 V HA 0.535 4.652 4.120 -0.005 0.000 0.304 99 V C -0.934 174.956 176.094 -0.339 0.000 1.054 99 V CA -0.713 61.346 62.300 -0.402 0.000 0.882 99 V CB 1.477 32.840 31.823 -0.767 0.000 1.002 99 V HN 0.911 nan 8.190 nan 0.000 0.424 100 L N 5.008 126.123 121.223 -0.179 0.000 2.342 100 L HA 0.389 4.726 4.340 -0.005 0.000 0.285 100 L C 0.817 177.655 176.870 -0.052 0.000 1.095 100 L CA 0.496 55.283 54.840 -0.089 0.000 0.843 100 L CB 0.373 42.427 42.059 -0.007 0.000 1.201 100 L HN 0.664 nan 8.230 nan 0.000 0.445 101 L N 6.104 127.276 121.223 -0.085 0.000 2.313 101 L HA 0.022 4.359 4.340 -0.005 0.000 0.214 101 L C -0.589 176.290 176.870 0.015 0.000 1.119 101 L CA 0.411 55.212 54.840 -0.065 0.000 0.809 101 L CB -1.118 40.890 42.059 -0.084 0.000 0.933 101 L HN 0.535 nan 8.230 nan 0.000 0.449 102 P HA -0.188 nan 4.420 nan 0.000 0.218 102 P C 1.505 178.754 177.300 -0.086 0.000 1.146 102 P CA 1.632 64.682 63.100 -0.084 0.000 0.813 102 P CB -0.005 31.636 31.700 -0.098 0.000 0.778 103 S N -4.259 111.384 115.700 -0.095 0.000 2.548 103 S HA 0.040 4.507 4.470 -0.005 0.000 0.215 103 S C 0.488 174.830 174.600 -0.430 0.000 0.976 103 S CA -0.183 57.804 58.200 -0.355 0.000 0.908 103 S CB -0.831 62.030 63.200 -0.566 0.000 0.781 103 S HN 0.004 nan 8.310 nan 0.000 0.519 104 Y N 2.297 122.464 120.300 -0.223 0.000 2.316 104 Y HA 0.504 5.051 4.550 -0.005 0.000 0.324 104 Y C 0.387 176.268 175.900 -0.031 0.000 1.267 104 Y CA -0.887 57.158 58.100 -0.092 0.000 1.311 104 Y CB 0.628 39.053 38.460 -0.058 0.000 1.267 104 Y HN 0.135 nan 8.280 nan 0.000 0.516 105 N N 1.473 120.276 118.700 0.172 0.000 2.372 105 N HA 0.552 5.289 4.740 -0.005 0.000 0.291 105 N C -1.783 173.829 175.510 0.170 0.000 1.024 105 N CA -0.435 52.695 53.050 0.134 0.000 0.873 105 N CB 1.239 39.784 38.487 0.097 0.000 1.206 105 N HN 0.310 nan 8.380 nan 0.000 0.486 106 I N 1.700 122.353 120.570 0.138 0.000 2.418 106 I HA 0.469 4.636 4.170 -0.005 0.000 0.287 106 I C -0.324 175.876 176.117 0.138 0.000 1.008 106 I CA -0.441 60.959 61.300 0.166 0.000 1.104 106 I CB 1.421 39.520 38.000 0.166 0.000 1.264 106 I HN 0.287 nan 8.210 nan 0.000 0.438 107 R N 6.294 126.895 120.500 0.169 0.000 2.673 107 R HA 0.562 4.899 4.340 -0.005 0.000 0.281 107 R C -2.771 173.639 176.300 0.183 0.000 0.991 107 R CA -1.778 54.401 56.100 0.133 0.000 0.896 107 R CB 2.127 32.489 30.300 0.103 0.000 1.201 107 R HN 0.289 nan 8.270 nan 0.000 0.457 108 P HA 0.068 nan 4.420 nan 0.000 0.274 108 P C -0.605 176.786 177.300 0.150 0.000 1.231 108 P CA -0.175 63.031 63.100 0.178 0.000 0.790 108 P CB 0.896 32.661 31.700 0.108 0.000 0.951 109 D N 0.202 120.699 120.400 0.162 0.000 2.348 109 D HA 0.176 4.813 4.640 -0.005 0.000 0.211 109 D C 1.309 177.659 176.300 0.083 0.000 0.998 109 D CA 1.009 55.078 54.000 0.114 0.000 0.873 109 D CB -0.153 40.716 40.800 0.114 0.000 0.925 109 D HN 0.701 nan 8.370 nan 0.000 0.524 110 G N 1.146 109.998 108.800 0.087 0.000 2.660 110 G HA2 -0.168 3.789 3.960 -0.005 0.000 0.247 110 G HA3 -0.168 3.789 3.960 -0.005 0.000 0.247 110 G C -2.429 172.498 174.900 0.046 0.000 1.328 110 G CA -1.042 44.096 45.100 0.063 0.000 0.884 110 G HN 0.044 nan 8.290 nan 0.000 0.531 111 P HA 0.465 nan 4.420 nan 0.000 0.271 111 P C 1.016 178.312 177.300 -0.007 0.000 1.233 111 P CA 1.726 64.833 63.100 0.011 0.000 0.789 111 P CB 0.622 32.330 31.700 0.013 0.000 0.951 112 G N 0.433 109.214 108.800 -0.031 0.000 2.179 112 G HA2 -0.014 3.943 3.960 -0.005 0.000 0.220 112 G HA3 -0.014 3.943 3.960 -0.005 0.000 0.220 112 G C 0.504 175.374 174.900 -0.050 0.000 0.990 112 G CA 0.248 45.327 45.100 -0.034 0.000 0.646 112 G HN 0.991 nan 8.290 nan 0.000 0.517 113 A N -0.251 122.525 122.820 -0.074 0.000 2.560 113 A HA -0.009 4.308 4.320 -0.005 0.000 0.299 113 A C 0.189 177.751 177.584 -0.036 0.000 1.484 113 A CA 1.749 53.734 52.037 -0.088 0.000 0.749 113 A CB -1.199 17.719 19.000 -0.136 0.000 1.072 113 A HN 0.885 nan 8.150 nan 0.000 0.426 114 P HA -0.154 nan 4.420 nan 0.000 0.220 114 P C 1.091 178.413 177.300 0.038 0.000 1.148 114 P CA 1.204 64.312 63.100 0.014 0.000 0.803 114 P CB -0.012 31.702 31.700 0.024 0.000 0.782 115 R N -1.065 119.475 120.500 0.067 0.000 2.320 115 R HA 0.248 4.585 4.340 -0.005 0.000 0.211 115 R C 1.348 177.744 176.300 0.159 0.000 0.931 115 R CA 0.633 56.820 56.100 0.145 0.000 1.071 115 R CB -0.306 30.151 30.300 0.261 0.000 1.025 115 R HN 0.230 nan 8.270 nan 0.000 0.495 116 G N 1.655 110.481 108.800 0.044 0.000 2.195 116 G HA2 -0.308 3.649 3.960 -0.005 0.000 0.246 116 G HA3 -0.308 3.649 3.960 -0.005 0.000 0.246 116 G C 0.052 174.883 174.900 -0.115 0.000 0.984 116 G CA 0.054 45.153 45.100 -0.000 0.000 0.633 116 G HN 0.380 nan 8.290 nan 0.000 0.525 117 R N -0.519 119.866 120.500 -0.191 0.000 2.888 117 R HA 0.808 5.145 4.340 -0.005 0.000 0.266 117 R C 0.086 176.210 176.300 -0.294 0.000 1.020 117 R CA -1.175 54.729 56.100 -0.327 0.000 0.963 117 R CB 1.359 31.307 30.300 -0.586 0.000 1.197 117 R HN 0.174 nan 8.270 nan 0.000 0.481 118 R N 0.329 120.590 120.500 -0.398 0.000 2.637 118 R HA 0.245 4.582 4.340 -0.005 0.000 0.269 118 R C -0.581 175.471 176.300 -0.413 0.000 1.089 118 R CA -0.325 55.398 56.100 -0.628 0.000 1.177 118 R CB 0.132 29.689 30.300 -1.238 0.000 1.091 118 R HN 0.589 nan 8.270 nan 0.000 0.540 119 F N -1.468 118.491 119.950 0.014 0.000 3.071 119 F HA -0.243 4.281 4.527 -0.005 0.000 0.295 119 F C 0.469 176.358 175.800 0.148 0.000 0.919 119 F CA 0.822 58.865 58.000 0.073 0.000 1.050 119 F CB -2.934 36.104 39.000 0.064 0.000 1.040 119 F HN 0.568 nan 8.300 nan 0.000 0.692 120 T N -0.867 113.831 114.554 0.239 0.000 2.934 120 T HA 0.837 5.184 4.350 -0.005 0.000 0.283 120 T C -0.455 174.461 174.700 0.361 0.000 1.005 120 T CA -0.338 61.902 62.100 0.233 0.000 1.041 120 T CB 2.767 71.723 68.868 0.147 0.000 1.042 120 T HN 0.636 nan 8.240 nan 0.000 0.505 121 F N -1.901 118.103 119.950 0.090 0.000 2.668 121 F HA 0.753 5.276 4.527 -0.006 0.000 0.309 121 F C -1.109 174.732 175.800 0.068 0.000 1.117 121 F CA -1.179 56.863 58.000 0.070 0.000 0.951 121 F CB 1.165 40.196 39.000 0.052 0.000 1.323 121 F HN 0.606 nan 8.300 nan 0.000 0.451 122 T N 1.725 116.387 114.554 0.180 0.000 2.841 122 T HA 0.767 5.114 4.350 -0.005 0.000 0.285 122 T C -0.792 174.009 174.700 0.169 0.000 0.991 122 T CA -0.510 61.645 62.100 0.092 0.000 0.966 122 T CB 1.409 70.331 68.868 0.090 0.000 0.962 122 T HN 0.969 nan 8.240 nan 0.000 0.438 123 A N 3.635 126.556 122.820 0.168 0.000 2.271 123 A HA 0.760 5.077 4.320 -0.005 0.000 0.317 123 A C -0.170 177.653 177.584 0.399 0.000 1.245 123 A CA -0.738 51.451 52.037 0.254 0.000 0.857 123 A CB 0.340 19.408 19.000 0.112 0.000 1.175 123 A HN 0.850 nan 8.150 nan 0.000 0.512 124 E N 1.337 121.767 120.200 0.383 0.000 2.367 124 E HA 0.713 5.060 4.350 -0.005 0.000 0.273 124 E C -1.171 175.400 176.600 -0.049 0.000 0.903 124 E CA -0.758 55.765 56.400 0.205 0.000 0.764 124 E CB 1.400 31.165 29.700 0.107 0.000 1.252 124 E HN 0.608 nan 8.360 nan 0.000 0.446 125 H N 0.211 119.043 119.070 -0.398 0.000 3.099 125 H HA 0.394 4.947 4.556 -0.005 0.000 0.342 125 H C -2.776 172.407 175.328 -0.242 0.000 1.054 125 H CA -1.829 53.972 56.048 -0.412 0.000 1.328 125 H CB 1.923 31.247 29.762 -0.731 0.000 1.876 125 H HN 0.439 nan 8.280 nan 0.000 0.495 126 P HA 0.135 nan 4.420 nan 0.000 0.262 126 P C 0.795 177.930 177.300 -0.274 0.000 1.182 126 P CA 2.006 64.911 63.100 -0.326 0.000 0.761 126 P CB 0.644 32.152 31.700 -0.319 0.000 0.795 127 G N 1.257 109.978 108.800 -0.132 0.000 2.205 127 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.261 127 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.261 127 G C 0.045 174.934 174.900 -0.019 0.000 0.980 127 G CA -0.121 44.938 45.100 -0.068 0.000 0.632 127 G HN 0.400 nan 8.290 nan 0.000 0.533 128 M N 0.171 119.758 119.600 -0.022 0.000 2.705 128 M HA 0.565 5.042 4.480 -0.005 0.000 0.311 128 M C 0.758 177.133 176.300 0.125 0.000 1.214 128 M CA -1.999 53.337 55.300 0.060 0.000 0.920 128 M CB 1.327 33.941 32.600 0.022 0.000 1.687 128 M HN 0.373 nan 8.290 nan 0.000 0.481 129 R N -0.199 120.442 120.500 0.234 0.000 2.522 129 R HA 0.392 4.729 4.340 -0.005 0.000 0.284 129 R C -0.515 176.019 176.300 0.389 0.000 1.032 129 R CA -0.059 56.200 56.100 0.264 0.000 1.049 129 R CB -0.718 29.758 30.300 0.295 0.000 0.956 129 R HN 0.484 nan 8.270 nan 0.000 0.422 130 T N 2.960 117.669 114.554 0.258 0.000 2.869 130 T HA 0.143 4.490 4.350 -0.005 0.000 0.295 130 T C -0.757 174.127 174.700 0.307 0.000 0.987 130 T CA 0.006 62.275 62.100 0.281 0.000 1.109 130 T CB 0.236 69.177 68.868 0.122 0.000 0.932 130 T HN 0.318 nan 8.240 nan 0.000 0.518 131 Y N 2.036 122.370 120.300 0.057 0.000 2.342 131 Y HA 0.443 4.990 4.550 -0.005 0.000 0.338 131 Y C -0.046 175.772 175.900 -0.138 0.000 0.965 131 Y CA -1.122 56.943 58.100 -0.058 0.000 1.159 131 Y CB 1.000 39.402 38.460 -0.097 0.000 1.157 131 Y HN 0.279 nan 8.280 nan 0.000 0.486 132 V N 6.666 126.507 119.914 -0.122 0.000 2.347 132 V HA 0.457 4.574 4.120 -0.005 0.000 0.280 132 V C -0.245 175.732 176.094 -0.194 0.000 1.021 132 V CA -0.683 61.514 62.300 -0.171 0.000 0.847 132 V CB 0.874 32.570 31.823 -0.212 0.000 0.990 132 V HN 0.566 nan 8.190 nan 0.000 0.444 133 L N 3.930 124.948 121.223 -0.341 0.000 2.370 133 L HA 0.961 5.298 4.340 -0.005 0.000 0.266 133 L C -0.148 176.510 176.870 -0.353 0.000 1.002 133 L CA -0.752 53.789 54.840 -0.498 0.000 0.818 133 L CB 2.310 43.649 42.059 -1.200 0.000 1.325 133 L HN 0.653 nan 8.230 nan 0.000 0.418 134 A N 1.469 124.228 122.820 -0.101 0.000 2.359 134 A HA 0.879 5.196 4.320 -0.005 0.000 0.303 134 A C -0.566 177.093 177.584 0.126 0.000 1.066 134 A CA -0.405 51.625 52.037 -0.012 0.000 0.730 134 A CB 1.594 20.413 19.000 -0.303 0.000 1.211 134 A HN 0.752 nan 8.150 nan 0.000 0.439 135 A N 1.061 124.046 122.820 0.275 0.000 2.264 135 A HA 0.593 4.910 4.320 -0.005 0.000 0.304 135 A C 0.325 178.071 177.584 0.269 0.000 1.100 135 A CA -0.341 51.853 52.037 0.263 0.000 0.839 135 A CB 0.361 19.515 19.000 0.257 0.000 1.121 135 A HN 0.741 nan 8.150 nan 0.000 0.496 136 D N -0.591 119.937 120.400 0.214 0.000 2.271 136 D HA 0.058 4.695 4.640 -0.005 0.000 0.206 136 D C 0.854 177.241 176.300 0.145 0.000 0.967 136 D CA 1.940 56.065 54.000 0.209 0.000 0.867 136 D CB 0.256 41.168 40.800 0.186 0.000 0.960 136 D HN 0.751 nan 8.370 nan 0.000 0.509 137 T N -2.897 111.582 114.554 -0.125 0.000 2.812 137 T HA 0.277 4.624 4.350 -0.005 0.000 0.294 137 T C 0.780 174.877 174.700 -1.005 0.000 1.159 137 T CA -0.754 61.030 62.100 -0.528 0.000 1.008 137 T CB 1.502 70.242 68.868 -0.214 0.000 1.289 137 T HN -0.217 nan 8.240 nan 0.000 0.514 138 L N 0.954 121.506 121.223 -1.118 0.000 2.046 138 L HA 0.085 4.422 4.340 -0.005 0.000 0.208 138 L C 2.652 179.330 176.870 -0.321 0.000 1.077 138 L CA 2.478 56.895 54.840 -0.706 0.000 0.747 138 L CB -0.993 40.852 42.059 -0.357 0.000 0.896 138 L HN 0.985 nan 8.230 nan 0.000 0.432 139 E N -0.605 119.461 120.200 -0.223 0.000 2.110 139 E HA -0.266 4.081 4.350 -0.005 0.000 0.193 139 E C 1.887 178.429 176.600 -0.096 0.000 0.988 139 E CA 1.580 57.905 56.400 -0.125 0.000 0.804 139 E CB -0.396 29.252 29.700 -0.086 0.000 0.745 139 E HN 0.553 nan 8.360 nan 0.000 0.458 140 D N -0.489 119.863 120.400 -0.079 0.000 2.092 140 D HA -0.191 4.446 4.640 -0.005 0.000 0.193 140 D C 1.903 178.258 176.300 0.093 0.000 0.994 140 D CA 1.398 55.423 54.000 0.040 0.000 0.828 140 D CB -0.382 40.462 40.800 0.073 0.000 0.963 140 D HN 0.299 nan 8.370 nan 0.000 0.450 141 L N 0.905 122.107 121.223 -0.035 0.000 2.012 141 L HA -0.117 4.220 4.340 -0.005 0.000 0.210 141 L C 2.423 179.227 176.870 -0.110 0.000 1.073 141 L CA 1.803 56.601 54.840 -0.070 0.000 0.748 141 L CB -0.705 41.305 42.059 -0.081 0.000 0.891 141 L HN 0.009 nan 8.230 nan 0.000 0.431 142 R N -0.724 119.715 120.500 -0.101 0.000 2.083 142 R HA -0.152 4.184 4.340 -0.005 0.000 0.237 142 R C 2.149 178.386 176.300 -0.104 0.000 1.137 142 R CA 1.625 57.667 56.100 -0.097 0.000 0.951 142 R CB -0.894 29.356 30.300 -0.084 0.000 0.851 142 R HN 0.542 nan 8.270 nan 0.000 0.434 143 G N -0.281 108.450 108.800 -0.116 0.000 2.418 143 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.217 143 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.217 143 G C 1.094 175.858 174.900 -0.228 0.000 1.158 143 G CA 0.623 45.611 45.100 -0.186 0.000 0.771 143 G HN 0.461 nan 8.290 nan 0.000 0.545 144 W N 0.630 121.821 121.300 -0.181 0.000 2.355 144 W HA 0.088 4.745 4.660 -0.006 0.000 0.309 144 W C 2.622 178.967 176.519 -0.290 0.000 1.206 144 W CA 0.308 57.519 57.345 -0.222 0.000 1.284 144 W CB -0.288 29.007 29.460 -0.274 0.000 1.145 144 W HN 0.069 nan 8.180 nan 0.000 0.502 145 L N -0.037 121.093 121.223 -0.155 0.000 2.083 145 L HA -0.212 4.125 4.340 -0.005 0.000 0.209 145 L C 2.630 179.449 176.870 -0.085 0.000 1.083 145 L CA 1.417 56.151 54.840 -0.176 0.000 0.752 145 L CB -0.823 41.116 42.059 -0.200 0.000 0.899 145 L HN 0.025 nan 8.230 nan 0.000 0.433 146 R N 0.474 120.921 120.500 -0.088 0.000 2.073 146 R HA -0.180 4.157 4.340 -0.005 0.000 0.234 146 R C 2.333 178.584 176.300 -0.082 0.000 1.134 146 R CA 1.591 57.643 56.100 -0.080 0.000 0.952 146 R CB -0.256 29.990 30.300 -0.089 0.000 0.850 146 R HN 0.307 nan 8.270 nan 0.000 0.433 147 A N 0.978 123.740 122.820 -0.097 0.000 1.898 147 A HA -0.075 4.242 4.320 -0.005 0.000 0.216 147 A C 2.214 179.770 177.584 -0.047 0.000 1.181 147 A CA 1.096 53.067 52.037 -0.109 0.000 0.620 147 A CB -0.457 18.447 19.000 -0.160 0.000 0.819 147 A HN 0.362 nan 8.150 nan 0.000 0.442 148 L N -0.720 120.522 121.223 0.032 0.000 2.141 148 L HA -0.067 4.270 4.340 -0.005 0.000 0.209 148 L C 2.766 179.642 176.870 0.010 0.000 1.094 148 L CA 0.844 55.720 54.840 0.061 0.000 0.763 148 L CB -0.625 41.509 42.059 0.125 0.000 0.908 148 L HN 0.487 nan 8.230 nan 0.000 0.437 149 G N -0.169 108.624 108.800 -0.012 0.000 2.418 149 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.217 149 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.217 149 G C 1.761 176.634 174.900 -0.045 0.000 1.158 149 G CA 0.322 45.409 45.100 -0.022 0.000 0.771 149 G HN 0.260 nan 8.290 nan 0.000 0.545 150 R N 0.391 120.851 120.500 -0.066 0.000 2.092 150 R HA 0.075 4.412 4.340 -0.005 0.000 0.231 150 R C 2.963 179.209 176.300 -0.090 0.000 1.119 150 R CA 1.022 57.071 56.100 -0.085 0.000 0.970 150 R CB -0.295 29.933 30.300 -0.120 0.000 0.864 150 R HN 0.349 nan 8.270 nan 0.000 0.440 151 A N 0.942 123.720 122.820 -0.069 0.000 2.015 151 A HA -0.118 4.199 4.320 -0.005 0.000 0.219 151 A C 2.035 179.542 177.584 -0.128 0.000 1.163 151 A CA 1.647 53.672 52.037 -0.021 0.000 0.646 151 A CB -0.223 18.805 19.000 0.046 0.000 0.806 151 A HN 0.397 nan 8.150 nan 0.000 0.448 152 S N -1.852 113.798 115.700 -0.083 0.000 2.575 152 S HA 0.436 4.903 4.470 -0.005 0.000 0.215 152 S C 0.968 175.509 174.600 -0.098 0.000 0.966 152 S CA 0.560 58.716 58.200 -0.074 0.000 0.911 152 S CB -0.451 62.748 63.200 -0.003 0.000 0.780 152 S HN 0.842 nan 8.310 nan 0.000 0.514 153 R N 0.000 120.428 120.500 -0.120 0.000 2.786 153 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 153 R CA 0.000 56.039 56.100 -0.101 0.000 0.921 153 R CB 0.000 30.262 30.300 -0.064 0.000 0.687 153 R HN 0.000 nan 8.270 nan 0.000 0.535