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 3b93_1_C DATA FIRST_RESID 57 DATA SEQUENCE PcMAKFGPLP SKWQMASSEP PcVNKVSDWK LEILQNGLYL IYGQVAPXXX DATA SEQUENCE XXXXXXXXVR LYKNKDMIQT LTXXSKIQNV GGTYELHVGD TIDLIXXXXX DATA SEQUENCE XXXXXXTYWG IILLANPQFI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 57 P HA 0.000 nan 4.420 nan 0.000 0.216 57 P C 0.000 177.323 177.300 0.039 0.000 1.155 57 P CA 0.000 63.111 63.100 0.019 0.000 0.800 57 P CB 0.000 31.711 31.700 0.019 0.000 0.726 58 c N 4.498 123.125 118.600 0.044 0.000 2.616 58 c HA 0.483 5.053 4.570 -0.000 0.000 0.402 58 c C 0.225 174.388 174.090 0.122 0.000 1.436 58 c CA 0.354 56.728 56.329 0.075 0.000 1.521 58 c CB -1.876 40.684 42.510 0.084 0.000 2.413 58 c HN 0.449 nan 8.230 nan 0.000 0.617 59 M N 5.469 125.139 119.600 0.118 0.000 2.575 59 M HA 0.731 5.210 4.480 -0.000 0.000 0.284 59 M C -0.531 175.845 176.300 0.126 0.000 1.253 59 M CA -0.485 54.910 55.300 0.157 0.000 0.861 59 M CB 1.983 34.682 32.600 0.164 0.000 1.733 59 M HN 0.577 nan 8.290 nan 0.000 0.462 60 A N 1.570 124.481 122.820 0.150 0.000 2.587 60 A HA 0.904 5.224 4.320 -0.000 0.000 0.293 60 A C -1.741 175.928 177.584 0.142 0.000 1.087 60 A CA -0.714 51.406 52.037 0.138 0.000 0.692 60 A CB 2.456 21.495 19.000 0.065 0.000 1.291 60 A HN 0.801 nan 8.150 nan 0.000 0.407 61 K N 0.738 121.212 120.400 0.124 0.000 2.525 61 K HA 0.586 4.906 4.320 -0.000 0.000 0.254 61 K C -2.335 174.040 176.600 -0.376 0.000 0.934 61 K CA -0.415 55.806 56.287 -0.111 0.000 0.802 61 K CB 1.677 34.156 32.500 -0.035 0.000 1.295 61 K HN 0.675 nan 8.250 nan 0.000 0.433 62 F N 2.862 122.157 119.950 -1.091 0.000 2.460 62 F HA 0.512 5.038 4.527 -0.001 0.000 0.341 62 F C 0.268 175.511 175.800 -0.929 0.000 1.130 62 F CA -0.127 57.042 58.000 -1.384 0.000 0.962 62 F CB 1.898 39.417 39.000 -2.469 0.000 1.171 62 F HN 0.702 nan 8.300 nan 0.000 0.436 63 G N 3.445 111.740 108.800 -0.842 0.000 2.799 63 G HA2 0.225 4.184 3.960 -0.000 0.000 0.201 63 G HA3 0.225 4.184 3.960 -0.000 0.000 0.201 63 G C -2.658 171.998 174.900 -0.408 0.000 1.142 63 G CA -0.742 43.935 45.100 -0.705 0.000 0.910 63 G HN 0.452 nan 8.290 nan 0.000 0.710 64 P HA -0.179 nan 4.420 nan 0.000 0.228 64 P C 0.186 177.388 177.300 -0.163 0.000 1.027 64 P CA 0.491 63.544 63.100 -0.078 0.000 0.766 64 P CB 0.116 31.793 31.700 -0.039 0.000 0.556 65 L N 5.827 127.020 121.223 -0.050 0.000 2.601 65 L HA -0.024 4.315 4.340 -0.000 0.000 0.277 65 L C -0.370 176.473 176.870 -0.045 0.000 1.219 65 L CA -0.431 54.382 54.840 -0.046 0.000 0.915 65 L CB -0.327 41.801 42.059 0.114 0.000 1.160 65 L HN 0.409 nan 8.230 nan 0.000 0.494 66 P HA 0.138 nan 4.420 nan 0.000 0.254 66 P C -0.058 177.111 177.300 -0.218 0.000 1.494 66 P CA -0.177 62.854 63.100 -0.116 0.000 0.961 66 P CB 0.514 32.172 31.700 -0.070 0.000 1.493 67 S N 0.560 116.077 115.700 -0.306 0.000 2.564 67 S HA 0.217 4.686 4.470 -0.000 0.000 0.278 67 S C 0.335 174.440 174.600 -0.825 0.000 1.333 67 S CA -0.121 57.813 58.200 -0.444 0.000 1.048 67 S CB 1.295 64.246 63.200 -0.415 0.000 0.900 67 S HN 0.101 nan 8.310 nan 0.000 0.505 68 K N 0.882 120.809 120.400 -0.788 0.000 2.359 68 K HA 0.300 4.619 4.320 -0.000 0.000 0.261 68 K C -0.824 175.227 176.600 -0.914 0.000 1.050 68 K CA -1.020 54.640 56.287 -1.045 0.000 1.053 68 K CB 0.367 32.663 32.500 -0.339 0.000 1.492 68 K HN 0.630 nan 8.250 nan 0.000 0.640 69 W N 2.540 123.655 121.300 -0.307 0.000 2.322 69 W HA 0.050 4.709 4.660 -0.001 0.000 0.328 69 W C 0.477 176.888 176.519 -0.180 0.000 1.395 69 W CA 0.091 57.346 57.345 -0.150 0.000 1.267 69 W CB 0.444 29.893 29.460 -0.018 0.000 1.259 69 W HN 0.260 nan 8.180 nan 0.000 0.560 70 Q N 2.864 122.733 119.800 0.114 0.000 2.399 70 Q HA 0.789 5.128 4.340 -0.000 0.000 0.276 70 Q C -0.790 175.264 176.000 0.091 0.000 1.098 70 Q CA -1.299 54.530 55.803 0.043 0.000 0.827 70 Q CB 2.803 31.517 28.738 -0.040 0.000 1.386 70 Q HN 0.440 nan 8.270 nan 0.000 0.443 71 M N 0.750 120.378 119.600 0.046 0.000 2.365 71 M HA 0.634 5.113 4.480 -0.000 0.000 0.287 71 M C -1.859 174.457 176.300 0.027 0.000 1.154 71 M CA -0.270 55.053 55.300 0.039 0.000 0.941 71 M CB 2.619 35.227 32.600 0.013 0.000 1.704 71 M HN 0.789 nan 8.290 nan 0.000 0.479 72 A N 1.198 124.039 122.820 0.036 0.000 2.430 72 A HA 0.759 5.079 4.320 -0.000 0.000 0.300 72 A C -0.368 177.235 177.584 0.031 0.000 1.124 72 A CA -0.701 51.354 52.037 0.031 0.000 0.766 72 A CB 1.600 20.623 19.000 0.039 0.000 1.328 72 A HN 0.663 nan 8.150 nan 0.000 0.424 73 S N 1.265 116.978 115.700 0.022 0.000 3.211 73 S HA 0.019 4.489 4.470 -0.000 0.000 0.375 73 S C 0.520 175.131 174.600 0.017 0.000 0.945 73 S CA 0.396 58.605 58.200 0.015 0.000 1.951 73 S CB -0.984 62.222 63.200 0.010 0.000 1.183 73 S HN 0.702 nan 8.310 nan 0.000 0.649 74 S N 4.134 119.841 115.700 0.013 0.000 4.120 74 S HA 0.234 4.704 4.470 -0.000 0.000 0.196 74 S C -0.083 174.520 174.600 0.005 0.000 1.447 74 S CA -0.563 57.644 58.200 0.010 0.000 0.939 74 S CB -0.129 63.070 63.200 -0.002 0.000 1.496 74 S HN 0.718 nan 8.310 nan 0.000 0.460 75 E N 2.455 122.659 120.200 0.007 0.000 2.283 75 E HA 0.449 4.799 4.350 -0.000 0.000 0.258 75 E C -2.657 173.946 176.600 0.004 0.000 0.893 75 E CA -1.639 54.763 56.400 0.004 0.000 0.798 75 E CB 0.719 30.419 29.700 0.001 0.000 1.242 75 E HN 0.158 nan 8.360 nan 0.000 0.414 76 P HA 0.244 nan 4.420 nan 0.000 0.268 76 P C -2.562 174.745 177.300 0.010 0.000 1.205 76 P CA -1.117 61.986 63.100 0.006 0.000 0.771 76 P CB -0.004 31.700 31.700 0.006 0.000 0.858 77 P HA -0.086 nan 4.420 nan 0.000 0.264 77 P C 0.789 178.103 177.300 0.024 0.000 1.183 77 P CA 0.004 63.107 63.100 0.005 0.000 0.763 77 P CB 0.208 31.898 31.700 -0.015 0.000 0.807 78 c N 1.891 120.520 118.600 0.049 0.000 2.735 78 c HA 0.408 4.977 4.570 -0.000 0.000 0.271 78 c C 0.636 174.763 174.090 0.062 0.000 1.281 78 c CA -0.154 56.238 56.329 0.106 0.000 1.719 78 c CB -0.521 42.113 42.510 0.208 0.000 2.024 78 c HN 0.340 nan 8.230 nan 0.000 0.566 79 V N 1.398 121.307 119.914 -0.008 0.000 2.971 79 V HA 0.533 4.653 4.120 -0.000 0.000 0.309 79 V C -1.650 174.352 176.094 -0.152 0.000 1.130 79 V CA -0.284 61.958 62.300 -0.097 0.000 0.964 79 V CB 2.293 34.051 31.823 -0.108 0.000 1.029 79 V HN 0.534 nan 8.190 nan 0.000 0.427 80 N N 2.019 120.592 118.700 -0.213 0.000 2.336 80 N HA 0.443 5.183 4.740 -0.000 0.000 0.290 80 N C -0.982 174.308 175.510 -0.366 0.000 1.058 80 N CA -0.808 52.099 53.050 -0.238 0.000 0.865 80 N CB 1.867 40.269 38.487 -0.142 0.000 1.581 80 N HN 0.742 nan 8.380 nan 0.000 0.480 81 K N 1.484 121.586 120.400 -0.498 0.000 2.295 81 K HA 0.222 4.542 4.320 -0.000 0.000 0.270 81 K C -0.450 175.984 176.600 -0.278 0.000 1.011 81 K CA -0.520 55.363 56.287 -0.673 0.000 0.953 81 K CB 1.187 33.136 32.500 -0.917 0.000 0.956 81 K HN 0.198 nan 8.250 nan 0.000 0.477 82 V N 1.516 121.333 119.914 -0.161 0.000 2.868 82 V HA -0.042 4.077 4.120 -0.000 0.000 0.227 82 V C 0.973 177.100 176.094 0.055 0.000 1.136 82 V CA 1.316 63.600 62.300 -0.028 0.000 1.206 82 V CB 0.518 32.342 31.823 0.001 0.000 0.997 82 V HN 1.097 nan 8.190 nan 0.000 0.505 83 S N -1.112 114.673 115.700 0.141 0.000 3.728 83 S HA 0.410 4.880 4.470 -0.000 0.000 0.253 83 S C -1.133 173.620 174.600 0.254 0.000 1.032 83 S CA -0.569 57.730 58.200 0.165 0.000 1.323 83 S CB 0.737 64.008 63.200 0.118 0.000 1.223 83 S HN 0.266 nan 8.310 nan 0.000 0.728 84 D N 0.075 120.528 120.400 0.088 0.000 2.264 84 D HA 0.440 5.079 4.640 -0.000 0.000 0.250 84 D C -0.597 175.470 176.300 -0.389 0.000 1.113 84 D CA 0.092 53.873 54.000 -0.365 0.000 0.871 84 D CB 0.293 40.951 40.800 -0.236 0.000 1.167 84 D HN 0.734 nan 8.370 nan 0.000 0.447 85 W N -0.052 120.569 121.300 -1.132 0.000 1.628 85 W HA -0.261 4.399 4.660 -0.000 0.000 0.245 85 W C 0.620 177.394 176.519 0.426 0.000 0.995 85 W CA 0.331 57.413 57.345 -0.439 0.000 0.424 85 W CB -1.287 28.033 29.460 -0.234 0.000 2.004 85 W HN 0.260 nan 8.180 nan 0.000 1.271 86 K N 1.176 121.958 120.400 0.636 0.000 2.292 86 K HA 0.584 4.904 4.320 -0.000 0.000 0.257 86 K C -0.252 176.626 176.600 0.463 0.000 0.940 86 K CA -0.776 55.856 56.287 0.574 0.000 0.811 86 K CB 0.863 33.535 32.500 0.285 0.000 1.120 86 K HN -0.041 nan 8.250 nan 0.000 0.428 87 L N -0.267 121.125 121.223 0.281 0.000 2.250 87 L HA 0.673 5.012 4.340 -0.000 0.000 0.252 87 L C -0.745 176.092 176.870 -0.053 0.000 1.054 87 L CA -0.761 53.985 54.840 -0.157 0.000 0.856 87 L CB 0.979 42.702 42.059 -0.560 0.000 1.443 87 L HN 0.601 nan 8.230 nan 0.000 0.427 88 E N 0.283 120.405 120.200 -0.131 0.000 2.266 88 E HA 0.509 4.859 4.350 -0.000 0.000 0.268 88 E C -1.430 175.102 176.600 -0.113 0.000 0.879 88 E CA -0.891 55.456 56.400 -0.088 0.000 0.762 88 E CB 2.070 31.723 29.700 -0.078 0.000 1.199 88 E HN 0.547 nan 8.360 nan 0.000 0.422 89 I N 5.241 125.751 120.570 -0.099 0.000 2.395 89 I HA 0.073 4.243 4.170 -0.000 0.000 0.289 89 I C 1.074 177.169 176.117 -0.037 0.000 1.023 89 I CA 0.193 61.425 61.300 -0.113 0.000 1.350 89 I CB 0.901 38.804 38.000 -0.162 0.000 1.409 89 I HN 0.692 nan 8.210 nan 0.000 0.507 90 L N 4.626 125.842 121.223 -0.011 0.000 2.590 90 L HA 0.220 4.560 4.340 -0.000 0.000 0.227 90 L C 0.596 177.499 176.870 0.056 0.000 1.099 90 L CA 0.186 55.035 54.840 0.016 0.000 0.872 90 L CB 0.118 42.177 42.059 0.001 0.000 1.088 90 L HN 0.650 nan 8.230 nan 0.000 0.479 91 Q N 0.775 120.638 119.800 0.105 0.000 2.263 91 Q HA 0.255 4.594 4.340 -0.000 0.000 0.262 91 Q C -1.197 174.923 176.000 0.201 0.000 0.984 91 Q CA -0.521 55.361 55.803 0.131 0.000 0.813 91 Q CB 1.475 30.281 28.738 0.113 0.000 1.299 91 Q HN 0.192 nan 8.270 nan 0.000 0.428 92 N N 1.391 120.178 118.700 0.146 0.000 2.395 92 N HA 0.487 5.226 4.740 -0.000 0.000 0.246 92 N C -0.125 175.426 175.510 0.069 0.000 1.246 92 N CA 1.361 54.494 53.050 0.138 0.000 0.879 92 N CB 0.756 39.337 38.487 0.156 0.000 1.098 92 N HN 0.778 nan 8.380 nan 0.000 0.444 93 G N 0.122 108.937 108.800 0.024 0.000 2.316 93 G HA2 0.188 4.148 3.960 -0.000 0.000 0.296 93 G HA3 0.188 4.148 3.960 -0.000 0.000 0.296 93 G C -1.846 172.964 174.900 -0.150 0.000 1.399 93 G CA -0.906 44.084 45.100 -0.184 0.000 0.833 93 G HN 0.399 nan 8.290 nan 0.000 0.565 94 L N 1.019 122.097 121.223 -0.243 0.000 2.260 94 L HA 0.577 4.916 4.340 -0.000 0.000 0.289 94 L C -0.868 175.885 176.870 -0.195 0.000 1.057 94 L CA -0.608 54.167 54.840 -0.109 0.000 0.811 94 L CB 0.522 42.525 42.059 -0.094 0.000 1.184 94 L HN 0.590 nan 8.230 nan 0.000 0.429 95 Y N 3.877 124.223 120.300 0.076 0.000 2.549 95 Y HA 0.405 4.954 4.550 -0.001 0.000 0.339 95 Y C -0.211 175.790 175.900 0.169 0.000 1.053 95 Y CA -0.864 57.310 58.100 0.124 0.000 1.105 95 Y CB 1.990 40.535 38.460 0.142 0.000 1.258 95 Y HN 0.338 nan 8.280 nan 0.000 0.478 96 L N 4.473 125.909 121.223 0.355 0.000 2.294 96 L HA 0.487 4.827 4.340 -0.000 0.000 0.283 96 L C -1.158 175.970 176.870 0.430 0.000 1.015 96 L CA -0.963 54.073 54.840 0.326 0.000 0.831 96 L CB 0.172 42.379 42.059 0.246 0.000 1.217 96 L HN 0.411 nan 8.230 nan 0.000 0.420 97 I N 6.550 127.373 120.570 0.422 0.000 2.371 97 I HA 0.209 4.378 4.170 -0.000 0.000 0.290 97 I C -0.110 176.236 176.117 0.382 0.000 1.028 97 I CA -0.311 61.220 61.300 0.385 0.000 1.345 97 I CB 0.365 38.527 38.000 0.270 0.000 1.407 97 I HN 0.670 nan 8.210 nan 0.000 0.501 98 Y N 4.062 124.550 120.300 0.313 0.000 2.662 98 Y HA 0.963 5.512 4.550 -0.001 0.000 0.335 98 Y C 0.050 176.105 175.900 0.258 0.000 1.066 98 Y CA -0.972 57.269 58.100 0.234 0.000 1.116 98 Y CB 1.826 40.410 38.460 0.208 0.000 1.308 98 Y HN 0.726 nan 8.280 nan 0.000 0.502 99 G N 0.385 109.301 108.800 0.193 0.000 2.313 99 G HA2 0.428 4.388 3.960 -0.000 0.000 0.296 99 G HA3 0.428 4.388 3.960 -0.000 0.000 0.296 99 G C -2.496 172.270 174.900 -0.223 0.000 1.356 99 G CA -0.782 44.266 45.100 -0.087 0.000 0.833 99 G HN 1.021 nan 8.290 nan 0.000 0.552 100 Q N -1.442 118.047 119.800 -0.520 0.000 2.391 100 Q HA 0.568 4.908 4.340 -0.000 0.000 0.279 100 Q C -1.102 174.788 176.000 -0.184 0.000 1.028 100 Q CA -0.846 54.763 55.803 -0.323 0.000 0.836 100 Q CB 2.369 30.904 28.738 -0.338 0.000 1.414 100 Q HN 1.333 nan 8.270 nan 0.000 0.397 101 V N -0.064 119.805 119.914 -0.076 0.000 2.778 101 V HA 0.911 5.031 4.120 -0.000 0.000 0.356 101 V C -0.165 175.927 176.094 -0.005 0.000 1.283 101 V CA 0.298 62.578 62.300 -0.034 0.000 1.247 101 V CB -0.443 31.348 31.823 -0.054 0.000 1.408 101 V HN 0.975 nan 8.190 nan 0.000 0.620 102 A N -0.421 122.411 122.820 0.020 0.000 2.570 102 A HA 0.552 4.872 4.320 -0.000 0.000 0.305 102 A C -3.075 174.539 177.584 0.051 0.000 0.895 102 A CA -0.655 51.402 52.037 0.033 0.000 0.591 102 A CB -0.783 18.226 19.000 0.015 0.000 1.377 102 A HN 0.173 nan 8.150 nan 0.000 0.440 116 R N 4.027 124.436 120.500 -0.152 0.000 2.476 116 R HA 0.721 5.060 4.340 -0.000 0.000 0.305 116 R C -1.391 174.740 176.300 -0.281 0.000 0.965 116 R CA -0.789 55.170 56.100 -0.236 0.000 0.867 116 R CB 2.109 32.321 30.300 -0.147 0.000 1.176 116 R HN 0.809 nan 8.270 nan 0.000 0.447 117 L N 3.455 124.450 121.223 -0.380 0.000 2.276 117 L HA 0.385 4.725 4.340 -0.000 0.000 0.286 117 L C -1.236 175.348 176.870 -0.477 0.000 1.061 117 L CA -0.251 54.358 54.840 -0.386 0.000 0.807 117 L CB 0.307 42.153 42.059 -0.356 0.000 1.177 117 L HN 0.408 nan 8.230 nan 0.000 0.429 118 Y N 4.143 124.288 120.300 -0.259 0.000 2.376 118 Y HA 0.419 4.970 4.550 0.001 0.000 0.340 118 Y C -0.161 175.596 175.900 -0.238 0.000 0.965 118 Y CA -0.659 57.319 58.100 -0.203 0.000 1.078 118 Y CB 1.634 40.008 38.460 -0.143 0.000 1.193 118 Y HN 0.471 nan 8.280 nan 0.000 0.452 119 K N 4.528 124.884 120.400 -0.074 0.000 2.263 119 K HA 0.294 4.613 4.320 -0.000 0.000 0.272 119 K C 0.054 176.650 176.600 -0.008 0.000 1.033 119 K CA -0.144 56.078 56.287 -0.108 0.000 0.884 119 K CB 0.248 32.632 32.500 -0.192 0.000 1.107 119 K HN 0.881 nan 8.250 nan 0.000 0.460 120 N N 2.516 121.208 118.700 -0.012 0.000 1.156 120 N HA -0.259 4.481 4.740 -0.000 0.000 0.125 120 N C 0.287 175.794 175.510 -0.005 0.000 0.726 120 N CA 1.371 54.417 53.050 -0.006 0.000 0.887 120 N CB -0.702 37.786 38.487 0.001 0.000 1.163 120 N HN 0.632 nan 8.380 nan 0.000 0.564 121 K N 2.210 122.607 120.400 -0.004 0.000 2.305 121 K HA 0.058 4.378 4.320 -0.000 0.000 0.199 121 K C -0.134 176.481 176.600 0.026 0.000 1.047 121 K CA 1.038 57.300 56.287 -0.041 0.000 0.976 121 K CB -0.262 32.217 32.500 -0.035 0.000 0.765 121 K HN 0.633 nan 8.250 nan 0.000 0.474 122 D N -0.399 120.097 120.400 0.159 0.000 2.419 122 D HA 0.213 4.852 4.640 -0.000 0.000 0.234 122 D C -0.240 176.239 176.300 0.298 0.000 1.014 122 D CA -0.675 53.488 54.000 0.272 0.000 0.919 122 D CB 1.220 42.090 40.800 0.116 0.000 1.366 122 D HN -0.179 nan 8.370 nan 0.000 0.490 123 M N 1.827 121.453 119.600 0.044 0.000 2.211 123 M HA 0.308 4.788 4.480 -0.000 0.000 0.356 123 M C -0.287 175.862 176.300 -0.251 0.000 1.216 123 M CA -0.237 54.765 55.300 -0.496 0.000 1.134 123 M CB 0.685 32.882 32.600 -0.672 0.000 1.564 123 M HN 0.737 nan 8.290 nan 0.000 0.463 124 I N 0.543 120.943 120.570 -0.283 0.000 4.181 124 I HA 0.380 4.550 4.170 -0.000 0.000 0.331 124 I C 0.067 176.135 176.117 -0.081 0.000 1.312 124 I CA -0.275 60.944 61.300 -0.136 0.000 1.146 124 I CB 0.401 38.283 38.000 -0.196 0.000 1.074 124 I HN 0.761 nan 8.210 nan 0.000 0.402 125 Q N 0.856 120.549 119.800 -0.178 0.000 2.438 125 Q HA 0.306 4.646 4.340 -0.000 0.000 0.272 125 Q C -1.281 174.604 176.000 -0.192 0.000 0.994 125 Q CA -0.361 55.365 55.803 -0.128 0.000 0.887 125 Q CB 2.765 31.462 28.738 -0.068 0.000 1.432 125 Q HN 0.110 nan 8.270 nan 0.000 0.392 126 T N 1.913 116.383 114.554 -0.139 0.000 3.305 126 T HA 0.528 4.878 4.350 -0.000 0.000 0.348 126 T C -0.638 174.004 174.700 -0.097 0.000 1.394 126 T CA 0.055 62.070 62.100 -0.142 0.000 1.549 126 T CB -0.320 68.466 68.868 -0.136 0.000 0.962 126 T HN 0.565 nan 8.240 nan 0.000 0.609 127 L N 2.671 123.836 121.223 -0.096 0.000 2.410 127 L HA 0.874 5.214 4.340 -0.000 0.000 0.273 127 L C 0.734 177.566 176.870 -0.062 0.000 1.152 127 L CA 0.109 54.907 54.840 -0.070 0.000 0.855 127 L CB 0.166 42.183 42.059 -0.071 0.000 1.129 127 L HN 0.754 nan 8.230 nan 0.000 0.463 132 K N 0.404 120.800 120.400 -0.006 0.000 2.428 132 K HA -0.181 4.139 4.320 -0.000 0.000 0.202 132 K C 1.191 177.791 176.600 0.001 0.000 1.039 132 K CA 2.480 58.766 56.287 -0.002 0.000 0.935 132 K CB -1.108 31.391 32.500 -0.002 0.000 0.744 132 K HN 1.268 nan 8.250 nan 0.000 0.500 133 I N -0.202 120.368 120.570 0.000 0.000 3.074 133 I HA 0.267 4.437 4.170 -0.000 0.000 0.310 133 I C -0.007 176.111 176.117 0.002 0.000 1.153 133 I CA -0.934 60.369 61.300 0.005 0.000 0.993 133 I CB 1.829 39.834 38.000 0.008 0.000 1.237 133 I HN -0.001 nan 8.210 nan 0.000 0.443 134 Q N 2.030 121.834 119.800 0.006 0.000 2.141 134 Q HA 0.218 4.558 4.340 -0.000 0.000 0.248 134 Q C -0.619 175.380 176.000 -0.002 0.000 0.834 134 Q CA -0.073 55.729 55.803 -0.001 0.000 1.096 134 Q CB -0.190 28.548 28.738 0.000 0.000 1.189 134 Q HN 0.869 nan 8.270 nan 0.000 0.471 135 N N 0.774 119.481 118.700 0.012 0.000 2.438 135 N HA 0.299 5.038 4.740 -0.000 0.000 0.282 135 N C -0.627 174.897 175.510 0.025 0.000 1.037 135 N CA -0.435 52.633 53.050 0.031 0.000 0.942 135 N CB 1.726 40.246 38.487 0.055 0.000 1.136 135 N HN 0.181 nan 8.380 nan 0.000 0.481 136 V N 2.412 122.340 119.914 0.024 0.000 2.863 136 V HA 0.935 5.055 4.120 -0.000 0.000 0.307 136 V C 0.899 177.040 176.094 0.078 0.000 1.061 136 V CA 0.693 63.001 62.300 0.014 0.000 1.024 136 V CB 0.312 32.113 31.823 -0.037 0.000 1.049 136 V HN 1.050 nan 8.190 nan 0.000 0.471 137 G N 2.413 111.259 108.800 0.078 0.000 2.568 137 G HA2 0.441 4.401 3.960 -0.000 0.000 0.222 137 G HA3 0.441 4.401 3.960 -0.000 0.000 0.222 137 G C 0.332 175.355 174.900 0.205 0.000 1.321 137 G CA -0.244 44.971 45.100 0.191 0.000 0.893 137 G HN 2.762 nan 8.290 nan 0.000 0.569 138 G N -3.231 105.711 108.800 0.236 0.000 2.336 138 G HA2 0.661 4.621 3.960 -0.000 0.000 0.286 138 G HA3 0.661 4.621 3.960 -0.000 0.000 0.286 138 G C -0.786 174.056 174.900 -0.096 0.000 1.269 138 G CA 0.753 45.833 45.100 -0.033 0.000 0.873 138 G HN 1.616 nan 8.290 nan 0.000 0.494 139 T N 0.729 115.069 114.554 -0.357 0.000 2.794 139 T HA 0.700 5.049 4.350 -0.000 0.000 0.280 139 T C -1.470 172.972 174.700 -0.429 0.000 0.987 139 T CA 0.147 62.130 62.100 -0.194 0.000 0.993 139 T CB 0.808 69.610 68.868 -0.110 0.000 0.939 139 T HN 0.413 nan 8.240 nan 0.000 0.449 140 Y N 0.325 120.683 120.300 0.097 0.000 2.513 140 Y HA 0.351 4.901 4.550 0.000 0.000 0.340 140 Y C 0.257 176.214 175.900 0.095 0.000 1.055 140 Y CA -1.233 56.914 58.100 0.079 0.000 1.020 140 Y CB 1.465 39.960 38.460 0.058 0.000 1.301 140 Y HN 0.537 nan 8.280 nan 0.000 0.453 141 E N 3.308 123.628 120.200 0.201 0.000 2.299 141 E HA 0.421 4.771 4.350 -0.000 0.000 0.272 141 E C -1.130 175.444 176.600 -0.042 0.000 1.043 141 E CA -0.040 56.400 56.400 0.066 0.000 0.895 141 E CB 0.650 30.374 29.700 0.039 0.000 1.011 141 E HN 0.434 nan 8.360 nan 0.000 0.432 142 L N 3.387 124.561 121.223 -0.081 0.000 2.323 142 L HA 0.528 4.867 4.340 -0.000 0.000 0.265 142 L C -0.114 176.514 176.870 -0.403 0.000 1.012 142 L CA -1.053 53.675 54.840 -0.188 0.000 0.820 142 L CB 1.693 43.693 42.059 -0.099 0.000 1.334 142 L HN 0.499 nan 8.230 nan 0.000 0.427 143 H N -0.409 118.716 119.070 0.093 0.000 2.797 143 H HA 0.370 4.926 4.556 -0.001 0.000 0.372 143 H C -0.731 174.625 175.328 0.047 0.000 1.168 143 H CA -0.934 55.163 56.048 0.081 0.000 1.163 143 H CB 2.168 31.969 29.762 0.065 0.000 1.778 143 H HN 0.219 nan 8.280 nan 0.000 0.551 144 V N 1.058 121.072 119.914 0.168 0.000 2.780 144 V HA -0.013 4.106 4.120 -0.000 0.000 0.301 144 V C 1.541 177.674 176.094 0.065 0.000 1.168 144 V CA 1.693 64.047 62.300 0.090 0.000 1.305 144 V CB -0.299 31.568 31.823 0.074 0.000 0.858 144 V HN 1.225 nan 8.190 nan 0.000 0.502 145 G N 3.025 111.842 108.800 0.028 0.000 2.179 145 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.260 145 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.260 145 G C -0.024 174.881 174.900 0.009 0.000 0.977 145 G CA 0.177 45.285 45.100 0.013 0.000 0.641 145 G HN 0.748 nan 8.290 nan 0.000 0.533 146 D N 1.593 122.002 120.400 0.013 0.000 2.424 146 D HA 0.483 5.123 4.640 -0.000 0.000 0.244 146 D C 1.088 177.368 176.300 -0.032 0.000 1.134 146 D CA 1.259 55.258 54.000 -0.002 0.000 0.881 146 D CB 1.145 41.941 40.800 -0.007 0.000 1.191 146 D HN 0.496 nan 8.370 nan 0.000 0.445 147 T N -0.415 114.123 114.554 -0.027 0.000 2.888 147 T HA 0.718 5.068 4.350 -0.000 0.000 0.284 147 T C -0.030 174.650 174.700 -0.034 0.000 1.017 147 T CA -0.836 61.252 62.100 -0.020 0.000 1.022 147 T CB 0.934 69.800 68.868 -0.002 0.000 1.013 147 T HN 0.149 nan 8.240 nan 0.000 0.465 148 I N 2.395 122.966 120.570 0.001 0.000 2.465 148 I HA 0.541 4.711 4.170 -0.000 0.000 0.291 148 I C -0.524 175.627 176.117 0.057 0.000 1.014 148 I CA -0.429 60.831 61.300 -0.066 0.000 1.093 148 I CB 1.994 39.877 38.000 -0.194 0.000 1.267 148 I HN 0.685 nan 8.210 nan 0.000 0.431 149 D N 5.557 125.933 120.400 -0.039 0.000 2.671 149 D HA 0.510 5.150 4.640 -0.000 0.000 0.232 149 D C -1.520 174.723 176.300 -0.095 0.000 1.114 149 D CA -0.392 53.648 54.000 0.066 0.000 0.858 149 D CB 2.535 43.378 40.800 0.072 0.000 1.544 149 D HN 0.381 nan 8.370 nan 0.000 0.471 150 L N 4.122 125.336 121.223 -0.015 0.000 2.316 150 L HA 0.517 4.857 4.340 -0.000 0.000 0.280 150 L C -0.538 176.241 176.870 -0.151 0.000 1.006 150 L CA -0.508 54.239 54.840 -0.154 0.000 0.836 150 L CB 1.073 43.019 42.059 -0.189 0.000 1.221 150 L HN 0.395 nan 8.230 nan 0.000 0.418 164 Y N 0.024 120.539 120.300 0.358 0.000 2.750 164 Y HA 0.893 5.443 4.550 0.000 0.000 0.335 164 Y C -2.150 173.979 175.900 0.383 0.000 1.252 164 Y CA -1.768 56.539 58.100 0.345 0.000 1.064 164 Y CB 0.945 39.465 38.460 0.100 0.000 1.321 164 Y HN 0.737 nan 8.280 nan 0.000 0.451 165 W N 0.870 122.280 121.300 0.183 0.000 3.248 165 W HA 0.812 5.472 4.660 -0.000 0.000 0.311 165 W C -1.379 175.053 176.519 -0.145 0.000 1.258 165 W CA -1.171 56.129 57.345 -0.075 0.000 1.191 165 W CB 1.378 30.833 29.460 -0.009 0.000 1.389 165 W HN 1.189 nan 8.180 nan 0.000 0.561 166 G N 1.054 109.592 108.800 -0.436 0.000 2.721 166 G HA2 0.716 4.676 3.960 -0.000 0.000 0.296 166 G HA3 0.716 4.676 3.960 -0.000 0.000 0.296 166 G C -2.474 172.325 174.900 -0.167 0.000 1.383 166 G CA -0.805 44.004 45.100 -0.485 0.000 0.788 166 G HN 0.663 nan 8.290 nan 0.000 0.500 167 I N -0.683 119.992 120.570 0.176 0.000 2.913 167 I HA 0.824 4.994 4.170 -0.000 0.000 0.302 167 I C -1.631 174.745 176.117 0.432 0.000 1.246 167 I CA -1.512 60.016 61.300 0.381 0.000 1.010 167 I CB 2.134 40.345 38.000 0.352 0.000 1.259 167 I HN 0.651 nan 8.210 nan 0.000 0.434 168 I N 6.423 127.263 120.570 0.450 0.000 2.607 168 I HA 0.425 4.594 4.170 -0.000 0.000 0.290 168 I C -1.655 174.643 176.117 0.301 0.000 1.129 168 I CA -0.664 60.838 61.300 0.337 0.000 1.042 168 I CB 1.667 39.818 38.000 0.252 0.000 1.242 168 I HN 0.580 nan 8.210 nan 0.000 0.421 169 L N 7.837 129.159 121.223 0.166 0.000 2.433 169 L HA 0.191 4.530 4.340 -0.000 0.000 0.275 169 L C 0.420 177.205 176.870 -0.142 0.000 1.128 169 L CA 0.186 54.892 54.840 -0.223 0.000 0.875 169 L CB 0.906 42.834 42.059 -0.218 0.000 1.171 169 L HN 0.841 nan 8.230 nan 0.000 0.463 170 L N 5.190 126.310 121.223 -0.173 0.000 2.168 170 L HA 0.250 4.590 4.340 -0.000 0.000 0.203 170 L C 0.681 177.474 176.870 -0.130 0.000 1.078 170 L CA 0.413 55.194 54.840 -0.100 0.000 0.780 170 L CB -0.175 41.851 42.059 -0.055 0.000 0.939 170 L HN 0.725 nan 8.230 nan 0.000 0.451 171 A N 0.291 122.992 122.820 -0.198 0.000 2.605 171 A HA 0.497 4.817 4.320 -0.000 0.000 0.294 171 A C -1.433 176.010 177.584 -0.234 0.000 1.062 171 A CA -0.687 51.243 52.037 -0.179 0.000 0.682 171 A CB 0.901 19.815 19.000 -0.143 0.000 1.278 171 A HN 0.286 nan 8.150 nan 0.000 0.410 172 N N 2.735 121.316 118.700 -0.198 0.000 2.716 172 N HA 0.402 5.142 4.740 -0.000 0.000 0.253 172 N C -2.743 172.637 175.510 -0.216 0.000 1.170 172 N CA -1.162 51.767 53.050 -0.202 0.000 0.807 172 N CB 1.722 40.122 38.487 -0.144 0.000 1.183 172 N HN 0.541 nan 8.380 nan 0.000 0.524 173 P HA 0.124 nan 4.420 nan 0.000 0.277 173 P C 0.783 177.859 177.300 -0.374 0.000 1.276 173 P CA -0.234 62.608 63.100 -0.430 0.000 0.788 173 P CB 0.959 32.143 31.700 -0.860 0.000 1.114 174 Q N -0.170 119.508 119.800 -0.203 0.000 2.032 174 Q HA -0.232 4.107 4.340 -0.000 0.000 0.217 174 Q C 1.626 177.659 176.000 0.054 0.000 1.058 174 Q CA 2.913 58.745 55.803 0.048 0.000 0.911 174 Q CB -1.060 27.849 28.738 0.284 0.000 1.045 174 Q HN 0.861 nan 8.270 nan 0.000 0.429 175 F N -4.536 115.441 119.950 0.044 0.000 1.999 175 F HA 0.115 4.642 4.527 -0.001 0.000 0.458 175 F C 0.325 176.168 175.800 0.072 0.000 0.886 175 F CA -0.102 57.925 58.000 0.045 0.000 0.732 175 F CB -0.228 38.791 39.000 0.032 0.000 1.296 175 F HN 0.116 nan 8.300 nan 0.000 0.475 176 I N 0.000 120.686 120.570 0.193 0.000 2.984 176 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 176 I CA 0.000 61.450 61.300 0.250 0.000 1.566 176 I CB 0.000 38.040 38.000 0.067 0.000 1.214 176 I HN 0.000 nan 8.210 nan 0.000 0.494