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 3bkt_1_B DATA FIRST_RESID 50 DATA SEQUENCE TQGFAVLSYV YEHEKRDLAS RIVSTQHHHH DLSVATLHVH INHDDCLEIA DATA SEQUENCE VLKGDMGDVQ HFADDVIAQR GVRHGHLQCL PKE 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 50 T HA 0.000 nan 4.350 nan 0.000 0.228 50 T C 0.000 174.691 174.700 -0.015 0.000 1.109 50 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 50 T CB 0.000 68.869 68.868 0.002 0.000 0.612 51 Q N 0.857 120.646 119.800 -0.019 0.000 2.193 51 Q HA 0.879 5.219 4.340 0.000 0.000 0.246 51 Q C 0.470 176.451 176.000 -0.031 0.000 0.959 51 Q CA -0.484 55.293 55.803 -0.043 0.000 0.904 51 Q CB 2.140 30.848 28.738 -0.051 0.000 1.238 51 Q HN 1.055 nan 8.270 nan 0.000 0.469 52 G N -0.216 108.534 108.800 -0.084 0.000 2.356 52 G HA2 0.427 4.387 3.960 0.000 0.000 0.281 52 G HA3 0.427 4.387 3.960 0.000 0.000 0.281 52 G C -1.852 172.927 174.900 -0.203 0.000 1.246 52 G CA -0.716 44.370 45.100 -0.025 0.000 0.889 52 G HN 0.324 nan 8.290 nan 0.000 0.486 53 F N 0.363 120.318 119.950 0.008 0.000 2.598 53 F HA 0.869 5.396 4.527 0.000 0.000 0.327 53 F C 0.647 176.458 175.800 0.018 0.000 1.057 53 F CA 0.082 58.089 58.000 0.012 0.000 0.957 53 F CB 2.608 41.615 39.000 0.012 0.000 1.278 53 F HN 0.852 nan 8.300 nan 0.000 0.484 54 A N 0.483 123.435 122.820 0.220 0.000 2.606 54 A HA 0.795 5.115 4.320 0.000 0.000 0.293 54 A C -2.084 175.591 177.584 0.151 0.000 1.082 54 A CA -0.708 51.417 52.037 0.148 0.000 0.685 54 A CB 1.535 20.594 19.000 0.098 0.000 1.284 54 A HN 0.457 nan 8.150 nan 0.000 0.408 55 V N 1.589 121.577 119.914 0.123 0.000 2.378 55 V HA 0.519 4.639 4.120 0.000 0.000 0.288 55 V C -0.858 175.317 176.094 0.134 0.000 1.016 55 V CA -0.366 62.007 62.300 0.123 0.000 0.840 55 V CB 1.045 32.929 31.823 0.103 0.000 0.994 55 V HN 0.805 nan 8.190 nan 0.000 0.431 56 L N 6.016 127.337 121.223 0.163 0.000 2.287 56 L HA 0.831 5.171 4.340 0.000 0.000 0.287 56 L C 0.202 177.189 176.870 0.195 0.000 1.022 56 L CA 0.398 55.363 54.840 0.209 0.000 0.814 56 L CB 1.671 43.895 42.059 0.276 0.000 1.217 56 L HN 0.774 nan 8.230 nan 0.000 0.420 57 S N 3.867 119.685 115.700 0.196 0.000 2.568 57 S HA 0.937 5.407 4.470 0.000 0.000 0.293 57 S C -0.998 173.697 174.600 0.158 0.000 1.089 57 S CA -0.541 57.676 58.200 0.029 0.000 0.945 57 S CB 1.753 64.965 63.200 0.021 0.000 1.077 57 S HN 0.751 nan 8.310 nan 0.000 0.485 58 Y N -2.341 118.030 120.300 0.119 0.000 2.702 58 Y HA 0.741 5.291 4.550 0.000 0.000 0.336 58 Y C -1.896 174.097 175.900 0.154 0.000 1.203 58 Y CA -1.510 56.676 58.100 0.144 0.000 1.072 58 Y CB 0.476 39.012 38.460 0.128 0.000 1.327 58 Y HN 0.538 nan 8.280 nan 0.000 0.456 59 V N 2.576 122.708 119.914 0.362 0.000 2.604 59 V HA 0.673 4.793 4.120 0.000 0.000 0.305 59 V C -1.213 175.114 176.094 0.388 0.000 1.043 59 V CA -0.758 61.696 62.300 0.256 0.000 0.888 59 V CB 1.420 33.366 31.823 0.205 0.000 0.995 59 V HN 0.903 nan 8.190 nan 0.000 0.429 60 Y N 0.881 121.292 120.300 0.186 0.000 2.625 60 Y HA 0.702 5.252 4.550 0.000 0.000 0.338 60 Y C -0.589 175.400 175.900 0.148 0.000 1.123 60 Y CA -1.483 56.715 58.100 0.163 0.000 1.046 60 Y CB 1.396 39.967 38.460 0.184 0.000 1.299 60 Y HN 0.546 nan 8.280 nan 0.000 0.464 61 E N 1.484 121.799 120.200 0.192 0.000 2.130 61 E HA 0.084 4.434 4.350 0.000 0.000 0.284 61 E C -0.055 176.624 176.600 0.131 0.000 1.018 61 E CA -0.243 56.196 56.400 0.065 0.000 0.817 61 E CB 0.430 30.155 29.700 0.042 0.000 1.078 61 E HN 0.959 nan 8.360 nan 0.000 0.396 62 H N 2.357 121.443 119.070 0.027 0.000 2.491 62 H HA -0.047 4.509 4.556 0.000 0.000 0.290 62 H C 1.161 176.583 175.328 0.158 0.000 1.050 62 H CA 0.952 57.092 56.048 0.153 0.000 1.309 62 H CB 0.344 30.146 29.762 0.067 0.000 1.392 62 H HN 0.391 nan 8.280 nan 0.000 0.554 63 E N 1.446 121.383 120.200 -0.437 0.000 2.028 63 E HA -0.112 4.238 4.350 0.000 0.000 0.190 63 E C 0.823 177.402 176.600 -0.036 0.000 0.984 63 E CA 0.571 56.839 56.400 -0.221 0.000 0.800 63 E CB -0.123 29.419 29.700 -0.263 0.000 0.758 63 E HN 0.504 nan 8.360 nan 0.000 0.448 64 K N 1.071 121.466 120.400 -0.009 0.000 2.034 64 K HA 0.066 4.387 4.320 0.000 0.000 0.225 64 K C 0.085 176.738 176.600 0.087 0.000 1.190 64 K CA 0.297 56.608 56.287 0.039 0.000 1.152 64 K CB -0.478 32.049 32.500 0.045 0.000 1.300 64 K HN -0.054 nan 8.250 nan 0.000 0.268 65 R N 1.687 122.233 120.500 0.077 0.000 2.583 65 R HA 0.130 4.470 4.340 0.000 0.000 0.329 65 R C 0.533 176.873 176.300 0.067 0.000 1.166 65 R CA 0.395 56.558 56.100 0.105 0.000 1.264 65 R CB -1.079 29.330 30.300 0.181 0.000 1.324 65 R HN 0.639 nan 8.270 nan 0.000 0.684 66 D N 0.130 120.554 120.400 0.040 0.000 2.312 66 D HA 0.024 4.664 4.640 0.000 0.000 0.211 66 D C 1.798 178.103 176.300 0.009 0.000 0.964 66 D CA 1.366 55.381 54.000 0.024 0.000 0.877 66 D CB 0.111 40.920 40.800 0.016 0.000 0.924 66 D HN 0.378 nan 8.370 nan 0.000 0.515 67 L N 0.434 121.660 121.223 0.005 0.000 2.005 67 L HA 0.163 4.503 4.340 0.000 0.000 0.207 67 L C 2.928 179.739 176.870 -0.098 0.000 1.072 67 L CA 2.385 57.199 54.840 -0.042 0.000 0.744 67 L CB -0.854 41.191 42.059 -0.023 0.000 0.895 67 L HN 0.259 nan 8.230 nan 0.000 0.433 68 A N -1.053 121.741 122.820 -0.043 0.000 1.884 68 A HA -0.277 4.043 4.320 0.000 0.000 0.219 68 A C 2.390 179.972 177.584 -0.002 0.000 1.197 68 A CA 2.487 54.504 52.037 -0.034 0.000 0.637 68 A CB -1.250 17.886 19.000 0.227 0.000 0.827 68 A HN 0.578 nan 8.150 nan 0.000 0.450 69 S N -0.758 114.958 115.700 0.027 0.000 2.370 69 S HA -0.145 4.325 4.470 0.000 0.000 0.226 69 S C 2.489 177.099 174.600 0.017 0.000 1.033 69 S CA 1.942 60.157 58.200 0.025 0.000 1.011 69 S CB -0.578 62.638 63.200 0.026 0.000 0.852 69 S HN 0.864 nan 8.310 nan 0.000 0.457 70 R N 1.079 121.577 120.500 -0.003 0.000 2.092 70 R HA 0.162 4.502 4.340 0.000 0.000 0.231 70 R C 2.067 178.364 176.300 -0.004 0.000 1.119 70 R CA 1.510 57.611 56.100 0.003 0.000 0.970 70 R CB -1.486 28.798 30.300 -0.026 0.000 0.864 70 R HN 0.545 nan 8.270 nan 0.000 0.440 71 I N 0.442 120.967 120.570 -0.075 0.000 2.179 71 I HA -0.241 3.929 4.170 0.000 0.000 0.242 71 I C 2.344 178.498 176.117 0.063 0.000 1.088 71 I CA 1.474 62.718 61.300 -0.095 0.000 1.357 71 I CB -0.180 37.672 38.000 -0.247 0.000 1.051 71 I HN 0.156 nan 8.210 nan 0.000 0.409 72 V N -0.101 119.868 119.914 0.092 0.000 2.427 72 V HA -0.225 3.896 4.120 0.000 0.000 0.248 72 V C 2.475 178.703 176.094 0.224 0.000 1.051 72 V CA 1.937 64.349 62.300 0.186 0.000 1.048 72 V CB -0.497 31.404 31.823 0.130 0.000 0.666 72 V HN 0.361 nan 8.190 nan 0.000 0.456 73 S N 0.601 116.382 115.700 0.136 0.000 2.368 73 S HA -0.221 4.249 4.470 0.000 0.000 0.225 73 S C 2.256 177.059 174.600 0.338 0.000 1.030 73 S CA 2.000 60.288 58.200 0.148 0.000 0.999 73 S CB -0.543 62.741 63.200 0.141 0.000 0.844 73 S HN 0.876 nan 8.310 nan 0.000 0.459 74 T N 1.330 116.092 114.554 0.347 0.000 2.746 74 T HA -0.168 4.183 4.350 0.000 0.000 0.267 74 T C 1.753 176.822 174.700 0.614 0.000 1.039 74 T CA 1.144 63.517 62.100 0.455 0.000 1.142 74 T CB -0.550 68.442 68.868 0.206 0.000 0.866 74 T HN 0.408 nan 8.240 nan 0.000 0.444 75 Q N 0.231 120.334 119.800 0.505 0.000 2.124 75 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 75 Q C 2.407 178.588 176.000 0.302 0.000 0.977 75 Q CA 1.494 57.578 55.803 0.468 0.000 0.850 75 Q CB -0.409 28.545 28.738 0.359 0.000 0.901 75 Q HN 0.762 nan 8.270 nan 0.000 0.429 76 H N -0.490 118.697 119.070 0.196 0.000 2.395 76 H HA -0.052 4.504 4.556 0.001 0.000 0.299 76 H C 1.744 177.136 175.328 0.108 0.000 1.070 76 H CA 1.078 57.195 56.048 0.115 0.000 1.356 76 H CB 0.120 29.870 29.762 -0.021 0.000 1.401 76 H HN 0.454 nan 8.280 nan 0.000 0.524 77 H N -0.545 118.674 119.070 0.249 0.000 2.421 77 H HA -0.066 4.490 4.556 0.001 0.000 0.298 77 H C 0.886 176.108 175.328 -0.176 0.000 1.087 77 H CA 1.002 57.076 56.048 0.043 0.000 1.330 77 H CB 0.213 29.990 29.762 0.024 0.000 1.388 77 H HN 0.386 nan 8.280 nan 0.000 0.526 78 H N -0.248 118.922 119.070 0.166 0.000 2.524 78 H HA 0.022 4.578 4.556 0.000 0.000 0.297 78 H C 0.864 176.087 175.328 -0.175 0.000 1.115 78 H CA 0.160 56.173 56.048 -0.059 0.000 1.027 78 H CB 0.005 29.666 29.762 -0.167 0.000 1.591 78 H HN 0.729 nan 8.280 nan 0.000 0.543 79 H N 0.018 119.059 119.070 -0.049 0.000 2.545 79 H HA -0.100 4.457 4.556 0.001 0.000 0.282 79 H C 1.456 176.717 175.328 -0.112 0.000 1.020 79 H CA 1.127 57.103 56.048 -0.120 0.000 1.243 79 H CB 0.056 29.708 29.762 -0.183 0.000 1.377 79 H HN 0.338 nan 8.280 nan 0.000 0.581 80 D N 1.339 121.546 120.400 -0.321 0.000 2.218 80 D HA -0.180 4.461 4.640 0.000 0.000 0.204 80 D C 1.721 177.935 176.300 -0.143 0.000 0.976 80 D CA 0.903 54.784 54.000 -0.199 0.000 0.853 80 D CB -0.253 40.421 40.800 -0.210 0.000 0.939 80 D HN 0.511 nan 8.370 nan 0.000 0.481 81 L N 0.199 121.312 121.223 -0.183 0.000 2.341 81 L HA 0.030 4.370 4.340 0.000 0.000 0.214 81 L C 1.502 178.264 176.870 -0.180 0.000 1.115 81 L CA 0.024 54.730 54.840 -0.224 0.000 0.820 81 L CB -0.033 41.790 42.059 -0.394 0.000 0.944 81 L HN -0.054 nan 8.230 nan 0.000 0.452 82 S N -0.822 114.801 115.700 -0.129 0.000 2.513 82 S HA 0.274 4.744 4.470 0.000 0.000 0.276 82 S C 0.802 175.399 174.600 -0.006 0.000 1.254 82 S CA -0.660 57.507 58.200 -0.056 0.000 1.053 82 S CB 1.753 64.933 63.200 -0.032 0.000 0.958 82 S HN -0.015 nan 8.310 nan 0.000 0.491 83 V N 4.211 124.144 119.914 0.032 0.000 2.502 83 V HA 0.564 4.684 4.120 0.000 0.000 0.234 83 V C 0.933 177.059 176.094 0.054 0.000 1.072 83 V CA 1.129 63.467 62.300 0.063 0.000 1.094 83 V CB -0.629 31.271 31.823 0.128 0.000 0.761 83 V HN 1.022 nan 8.190 nan 0.000 0.489 84 A N -1.079 121.780 122.820 0.065 0.000 2.608 84 A HA 0.689 5.009 4.320 0.000 0.000 0.292 84 A C -0.814 176.816 177.584 0.075 0.000 1.066 84 A CA -0.304 51.768 52.037 0.059 0.000 0.676 84 A CB 1.528 20.557 19.000 0.048 0.000 1.277 84 A HN 0.157 nan 8.150 nan 0.000 0.413 85 T N 1.170 115.772 114.554 0.081 0.000 2.841 85 T HA 0.569 4.920 4.350 0.000 0.000 0.283 85 T C -0.999 173.746 174.700 0.076 0.000 1.000 85 T CA -0.305 61.852 62.100 0.095 0.000 0.977 85 T CB 1.253 70.209 68.868 0.146 0.000 0.979 85 T HN 0.781 nan 8.240 nan 0.000 0.446 86 L N 3.235 124.486 121.223 0.047 0.000 2.295 86 L HA 0.594 4.934 4.340 0.000 0.000 0.285 86 L C -0.740 176.147 176.870 0.028 0.000 1.035 86 L CA -0.424 54.433 54.840 0.027 0.000 0.806 86 L CB 0.963 43.018 42.059 -0.008 0.000 1.214 86 L HN 0.791 nan 8.230 nan 0.000 0.426 87 H N 3.344 122.367 119.070 -0.078 0.000 2.547 87 H HA 0.753 5.309 4.556 0.001 0.000 0.342 87 H C -1.624 173.554 175.328 -0.251 0.000 1.048 87 H CA -0.728 55.249 56.048 -0.119 0.000 1.204 87 H CB 1.624 31.349 29.762 -0.061 0.000 1.493 87 H HN 0.460 nan 8.280 nan 0.000 0.511 88 V N 5.496 125.228 119.914 -0.303 0.000 2.531 88 V HA 0.148 4.269 4.120 0.000 0.000 0.301 88 V C -0.552 175.380 176.094 -0.269 0.000 1.034 88 V CA -0.963 61.173 62.300 -0.273 0.000 0.865 88 V CB 1.477 33.189 31.823 -0.186 0.000 0.995 88 V HN 0.851 nan 8.190 nan 0.000 0.424 89 H N 5.874 124.949 119.070 0.007 0.000 2.969 89 H HA 0.268 4.825 4.556 0.001 0.000 0.269 89 H C 1.093 176.370 175.328 -0.084 0.000 1.223 89 H CA -0.221 55.805 56.048 -0.036 0.000 1.400 89 H CB 0.677 30.414 29.762 -0.042 0.000 1.500 89 H HN 0.769 nan 8.280 nan 0.000 0.486 90 I N -0.015 120.550 120.570 -0.009 0.000 2.876 90 I HA -0.019 4.151 4.170 0.000 0.000 0.264 90 I C -0.003 176.100 176.117 -0.024 0.000 1.204 90 I CA 0.240 61.517 61.300 -0.038 0.000 1.485 90 I CB 0.099 38.059 38.000 -0.065 0.000 1.103 90 I HN 0.324 nan 8.210 nan 0.000 0.446 91 N N -2.021 116.674 118.700 -0.009 0.000 3.364 91 N HA 0.161 4.902 4.740 0.000 0.000 0.294 91 N C 0.400 175.899 175.510 -0.018 0.000 1.562 91 N CA -0.730 52.311 53.050 -0.015 0.000 0.862 91 N CB 0.165 38.672 38.487 0.033 0.000 1.691 91 N HN -0.147 nan 8.380 nan 0.000 0.572 92 H N -0.830 118.272 119.070 0.053 0.000 2.421 92 H HA -0.025 4.531 4.556 0.000 0.000 0.298 92 H C -0.020 175.410 175.328 0.169 0.000 1.087 92 H CA 1.808 57.902 56.048 0.076 0.000 1.330 92 H CB 0.152 29.949 29.762 0.057 0.000 1.388 92 H HN 0.531 nan 8.280 nan 0.000 0.526 93 D N 0.045 120.580 120.400 0.224 0.000 2.262 93 D HA -0.002 4.638 4.640 0.000 0.000 0.212 93 D C 0.147 176.542 176.300 0.158 0.000 0.964 93 D CA 0.619 54.710 54.000 0.152 0.000 0.875 93 D CB 0.283 41.125 40.800 0.070 0.000 0.996 93 D HN 0.236 nan 8.370 nan 0.000 0.497 94 D N -0.269 120.194 120.400 0.106 0.000 2.248 94 D HA 0.288 4.928 4.640 0.000 0.000 0.246 94 D C -0.480 175.795 176.300 -0.040 0.000 1.027 94 D CA -0.344 53.668 54.000 0.020 0.000 0.853 94 D CB 2.086 42.893 40.800 0.012 0.000 1.243 94 D HN -0.045 nan 8.370 nan 0.000 0.462 95 C N 1.802 120.969 119.300 -0.221 0.000 2.379 95 C HA 0.545 5.005 4.460 0.000 0.000 0.323 95 C C -0.233 174.529 174.990 -0.379 0.000 1.262 95 C CA -0.834 57.952 59.018 -0.386 0.000 1.581 95 C CB 0.592 27.910 27.740 -0.704 0.000 2.221 95 C HN 0.478 nan 8.230 nan 0.000 0.497 96 L N 3.674 124.659 121.223 -0.396 0.000 2.282 96 L HA 0.576 4.916 4.340 0.000 0.000 0.288 96 L C -0.257 176.349 176.870 -0.441 0.000 1.033 96 L CA 0.525 55.174 54.840 -0.318 0.000 0.807 96 L CB 0.523 42.443 42.059 -0.232 0.000 1.209 96 L HN 0.698 nan 8.230 nan 0.000 0.423 97 E N 5.689 125.617 120.200 -0.453 0.000 2.238 97 E HA 0.509 4.860 4.350 0.000 0.000 0.267 97 E C -1.268 175.051 176.600 -0.468 0.000 0.887 97 E CA -0.605 55.533 56.400 -0.437 0.000 0.769 97 E CB 2.612 32.087 29.700 -0.375 0.000 1.187 97 E HN 0.540 nan 8.360 nan 0.000 0.416 98 I N 1.930 122.371 120.570 -0.214 0.000 2.448 98 I HA 0.348 4.518 4.170 0.000 0.000 0.281 98 I C -0.613 175.506 176.117 0.003 0.000 1.027 98 I CA -0.515 60.723 61.300 -0.104 0.000 1.111 98 I CB 1.741 39.703 38.000 -0.063 0.000 1.236 98 I HN 0.433 nan 8.210 nan 0.000 0.452 99 A N 6.617 129.481 122.820 0.074 0.000 2.258 99 A HA 0.711 5.032 4.320 0.000 0.000 0.316 99 A C -0.363 177.307 177.584 0.145 0.000 1.279 99 A CA -0.503 51.625 52.037 0.152 0.000 0.876 99 A CB 0.724 19.891 19.000 0.278 0.000 1.170 99 A HN 0.435 nan 8.150 nan 0.000 0.520 100 V N 4.523 124.510 119.914 0.123 0.000 2.461 100 V HA 0.316 4.436 4.120 0.000 0.000 0.275 100 V C 0.123 176.296 176.094 0.132 0.000 1.047 100 V CA 0.119 62.502 62.300 0.138 0.000 0.955 100 V CB 0.612 32.517 31.823 0.136 0.000 0.988 100 V HN 0.745 nan 8.190 nan 0.000 0.471 101 L N 4.776 126.076 121.223 0.129 0.000 2.333 101 L HA 0.726 5.066 4.340 0.000 0.000 0.269 101 L C -0.275 176.569 176.870 -0.043 0.000 1.010 101 L CA -0.740 54.120 54.840 0.034 0.000 0.818 101 L CB 2.007 44.083 42.059 0.028 0.000 1.306 101 L HN 0.538 nan 8.230 nan 0.000 0.430 102 K N 0.874 121.159 120.400 -0.192 0.000 2.535 102 K HA 0.736 5.056 4.320 0.000 0.000 0.250 102 K C -0.764 175.644 176.600 -0.319 0.000 0.948 102 K CA -0.188 55.821 56.287 -0.464 0.000 0.796 102 K CB 2.267 34.393 32.500 -0.622 0.000 1.216 102 K HN 0.833 nan 8.250 nan 0.000 0.432 103 G N 2.145 110.765 108.800 -0.300 0.000 2.441 103 G HA2 -0.041 3.920 3.960 0.000 0.000 0.222 103 G HA3 -0.041 3.920 3.960 0.000 0.000 0.222 103 G C -1.685 173.135 174.900 -0.132 0.000 1.254 103 G CA -0.752 44.233 45.100 -0.193 0.000 0.959 103 G HN 0.596 nan 8.290 nan 0.000 0.474 104 D N 0.939 121.287 120.400 -0.087 0.000 2.425 104 D HA 0.167 4.807 4.640 0.000 0.000 0.247 104 D C 1.650 177.931 176.300 -0.033 0.000 1.147 104 D CA -0.374 53.595 54.000 -0.052 0.000 0.879 104 D CB 0.782 41.559 40.800 -0.039 0.000 1.179 104 D HN 0.240 nan 8.370 nan 0.000 0.456 105 M N 3.303 122.892 119.600 -0.018 0.000 2.175 105 M HA -0.058 4.422 4.480 0.000 0.000 0.264 105 M C 2.126 178.437 176.300 0.018 0.000 1.063 105 M CA 0.972 56.273 55.300 0.001 0.000 1.119 105 M CB -1.251 31.354 32.600 0.007 0.000 1.377 105 M HN 0.590 nan 8.290 nan 0.000 0.415 106 G N 0.809 109.618 108.800 0.016 0.000 2.446 106 G HA2 -0.238 3.723 3.960 0.000 0.000 0.217 106 G HA3 -0.238 3.723 3.960 0.000 0.000 0.217 106 G C 1.131 176.066 174.900 0.057 0.000 1.168 106 G CA 1.123 46.243 45.100 0.033 0.000 0.771 106 G HN 0.388 nan 8.290 nan 0.000 0.551 107 D N 0.169 120.589 120.400 0.034 0.000 2.144 107 D HA -0.071 4.570 4.640 0.000 0.000 0.200 107 D C 2.763 179.118 176.300 0.091 0.000 0.978 107 D CA 0.618 54.648 54.000 0.050 0.000 0.833 107 D CB -0.476 40.328 40.800 0.007 0.000 0.961 107 D HN 0.212 nan 8.370 nan 0.000 0.470 108 V N 0.900 120.847 119.914 0.056 0.000 2.295 108 V HA -0.274 3.846 4.120 0.000 0.000 0.246 108 V C 2.580 178.757 176.094 0.138 0.000 1.049 108 V CA 1.679 64.031 62.300 0.088 0.000 1.024 108 V CB -0.486 31.362 31.823 0.041 0.000 0.648 108 V HN 0.113 nan 8.190 nan 0.000 0.447 109 Q N -0.449 119.407 119.800 0.094 0.000 2.061 109 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 109 Q C 2.293 178.333 176.000 0.067 0.000 0.984 109 Q CA 2.079 57.922 55.803 0.068 0.000 0.846 109 Q CB -0.531 28.236 28.738 0.049 0.000 0.902 109 Q HN 0.752 nan 8.270 nan 0.000 0.421 110 H N -0.917 118.166 119.070 0.022 0.000 2.357 110 H HA -0.142 4.414 4.556 0.000 0.000 0.301 110 H C 1.842 177.159 175.328 -0.018 0.000 1.082 110 H CA 1.663 57.712 56.048 0.002 0.000 1.342 110 H CB -0.357 29.413 29.762 0.014 0.000 1.389 110 H HN 0.438 nan 8.280 nan 0.000 0.511 111 F N 1.175 121.115 119.950 -0.017 0.000 2.069 111 F HA -0.195 4.332 4.527 0.000 0.000 0.298 111 F C 2.682 178.399 175.800 -0.138 0.000 1.113 111 F CA 1.895 59.797 58.000 -0.164 0.000 1.214 111 F CB -0.498 38.366 39.000 -0.226 0.000 0.978 111 F HN 0.188 nan 8.300 nan 0.000 0.474 112 A N 0.117 122.878 122.820 -0.098 0.000 1.908 112 A HA -0.222 4.098 4.320 0.000 0.000 0.218 112 A C 1.936 179.379 177.584 -0.235 0.000 1.181 112 A CA 2.054 53.991 52.037 -0.167 0.000 0.627 112 A CB -1.095 17.915 19.000 0.017 0.000 0.818 112 A HN 0.488 nan 8.150 nan 0.000 0.445 113 D N 0.122 120.401 120.400 -0.202 0.000 2.149 113 D HA -0.125 4.515 4.640 0.000 0.000 0.198 113 D C 1.350 177.489 176.300 -0.268 0.000 0.990 113 D CA 1.409 55.280 54.000 -0.215 0.000 0.839 113 D CB -0.373 40.292 40.800 -0.225 0.000 0.948 113 D HN 0.378 nan 8.370 nan 0.000 0.460 114 D N -0.184 120.010 120.400 -0.343 0.000 2.117 114 D HA -0.082 4.558 4.640 0.000 0.000 0.198 114 D C 2.296 178.394 176.300 -0.336 0.000 0.982 114 D CA 0.324 54.135 54.000 -0.315 0.000 0.828 114 D CB -0.146 40.480 40.800 -0.289 0.000 0.967 114 D HN 0.044 nan 8.370 nan 0.000 0.464 115 V N 1.142 120.771 119.914 -0.475 0.000 2.295 115 V HA -0.218 3.902 4.120 0.000 0.000 0.246 115 V C 2.499 178.374 176.094 -0.366 0.000 1.049 115 V CA 1.190 63.201 62.300 -0.482 0.000 1.024 115 V CB -0.362 31.082 31.823 -0.633 0.000 0.648 115 V HN 0.194 nan 8.190 nan 0.000 0.447 116 I N 0.598 120.996 120.570 -0.286 0.000 2.361 116 I HA -0.194 3.976 4.170 0.000 0.000 0.251 116 I C 2.444 178.471 176.117 -0.149 0.000 1.133 116 I CA 1.347 62.537 61.300 -0.183 0.000 1.413 116 I CB -0.481 37.455 38.000 -0.107 0.000 1.073 116 I HN 0.280 nan 8.210 nan 0.000 0.424 117 A N -0.258 122.465 122.820 -0.161 0.000 2.209 117 A HA -0.042 4.278 4.320 0.000 0.000 0.212 117 A C 1.021 178.536 177.584 -0.115 0.000 1.158 117 A CA 0.456 52.417 52.037 -0.126 0.000 0.742 117 A CB -0.261 18.661 19.000 -0.130 0.000 0.790 117 A HN 0.290 nan 8.150 nan 0.000 0.472 118 Q N 0.445 120.162 119.800 -0.139 0.000 2.313 118 Q HA 0.320 4.661 4.340 0.000 0.000 0.266 118 Q C 0.427 176.377 176.000 -0.082 0.000 0.989 118 Q CA 0.243 55.976 55.803 -0.115 0.000 0.890 118 Q CB 0.015 28.665 28.738 -0.147 0.000 1.200 118 Q HN 0.497 nan 8.270 nan 0.000 0.396 119 R N 0.954 121.420 120.500 -0.056 0.000 2.484 119 R HA 0.381 4.721 4.340 0.000 0.000 0.293 119 R C 1.260 177.549 176.300 -0.018 0.000 1.023 119 R CA 0.655 56.734 56.100 -0.034 0.000 1.037 119 R CB -0.779 29.506 30.300 -0.025 0.000 0.951 119 R HN 0.972 nan 8.270 nan 0.000 0.418 120 G N 0.384 109.184 108.800 -0.000 0.000 2.238 120 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 120 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 120 G C 0.168 175.113 174.900 0.075 0.000 0.996 120 G CA 0.011 45.135 45.100 0.040 0.000 0.632 120 G HN 1.206 nan 8.290 nan 0.000 0.503 121 V N 2.237 122.165 119.914 0.023 0.000 2.455 121 V HA 0.631 4.751 4.120 0.000 0.000 0.273 121 V C 0.725 176.853 176.094 0.057 0.000 1.045 121 V CA 0.024 62.352 62.300 0.046 0.000 0.976 121 V CB 0.959 32.721 31.823 -0.102 0.000 0.993 121 V HN 0.455 nan 8.190 nan 0.000 0.475 122 R N 2.804 123.378 120.500 0.124 0.000 2.832 122 R HA 0.624 4.965 4.340 0.000 0.000 0.271 122 R C 0.268 176.648 176.300 0.133 0.000 0.996 122 R CA -0.900 55.222 56.100 0.038 0.000 0.977 122 R CB 0.746 31.049 30.300 0.004 0.000 1.168 122 R HN 0.742 nan 8.270 nan 0.000 0.482 123 H N -1.268 117.858 119.070 0.093 0.000 2.899 123 H HA -0.135 4.421 4.556 0.000 0.000 0.282 123 H C 0.123 175.539 175.328 0.147 0.000 1.198 123 H CA 0.860 56.963 56.048 0.091 0.000 1.140 123 H CB -1.393 28.403 29.762 0.057 0.000 1.317 123 H HN 0.893 nan 8.280 nan 0.000 0.375 124 G N 0.336 109.264 108.800 0.213 0.000 2.313 124 G HA2 0.248 4.208 3.960 0.000 0.000 0.250 124 G HA3 0.248 4.208 3.960 0.000 0.000 0.250 124 G C -0.380 174.670 174.900 0.249 0.000 1.281 124 G CA 0.282 45.517 45.100 0.226 0.000 0.917 124 G HN 0.537 nan 8.290 nan 0.000 0.501 125 H N 1.490 120.640 119.070 0.133 0.000 3.042 125 H HA 0.459 5.015 4.556 0.000 0.000 0.345 125 H C -1.549 173.835 175.328 0.094 0.000 1.052 125 H CA -0.830 55.276 56.048 0.096 0.000 1.311 125 H CB 1.597 31.413 29.762 0.090 0.000 1.810 125 H HN 0.498 nan 8.280 nan 0.000 0.505 126 L N 4.430 125.510 121.223 -0.240 0.000 2.325 126 L HA 0.413 4.753 4.340 0.000 0.000 0.281 126 L C -0.907 175.830 176.870 -0.222 0.000 1.004 126 L CA -0.233 54.532 54.840 -0.124 0.000 0.823 126 L CB 1.596 43.626 42.059 -0.048 0.000 1.236 126 L HN 0.763 nan 8.230 nan 0.000 0.415 127 Q N 5.206 124.959 119.800 -0.079 0.000 2.372 127 Q HA 0.380 4.720 4.340 0.000 0.000 0.259 127 Q C -1.452 174.563 176.000 0.025 0.000 0.993 127 Q CA -0.593 55.193 55.803 -0.029 0.000 0.854 127 Q CB 1.039 29.810 28.738 0.056 0.000 1.231 127 Q HN 0.807 nan 8.270 nan 0.000 0.462 128 C N 4.650 123.960 119.300 0.017 0.000 2.388 128 C HA 0.464 4.924 4.460 0.000 0.000 0.362 128 C C 0.256 175.280 174.990 0.056 0.000 1.266 128 C CA -0.554 58.490 59.018 0.042 0.000 2.028 128 C CB -0.142 27.615 27.740 0.027 0.000 2.440 128 C HN 0.782 nan 8.230 nan 0.000 0.547 129 L N 5.417 126.693 121.223 0.088 0.000 2.495 129 L HA 0.288 4.628 4.340 0.000 0.000 0.248 129 L C -2.090 174.849 176.870 0.115 0.000 1.229 129 L CA -1.203 53.697 54.840 0.099 0.000 0.942 129 L CB 0.618 42.751 42.059 0.124 0.000 1.242 129 L HN 0.482 nan 8.230 nan 0.000 0.484 130 P HA -0.014 nan 4.420 nan 0.000 0.269 130 P C -0.423 176.921 177.300 0.074 0.000 1.209 130 P CA -0.318 62.819 63.100 0.062 0.000 0.776 130 P CB 0.912 32.635 31.700 0.038 0.000 0.876 131 K N 2.292 122.735 120.400 0.072 0.000 2.489 131 K HA -0.011 4.309 4.320 0.000 0.000 0.278 131 K C 0.321 176.951 176.600 0.050 0.000 1.000 131 K CA 0.253 56.585 56.287 0.075 0.000 1.012 131 K CB 0.280 32.817 32.500 0.061 0.000 0.903 131 K HN 0.394 nan 8.250 nan 0.000 0.485 132 E N 0.000 120.228 120.200 0.046 0.000 2.725 132 E HA 0.000 4.350 4.350 0.000 0.000 0.291 132 E CA 0.000 56.419 56.400 0.031 0.000 0.976 132 E CB 0.000 29.715 29.700 0.026 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440