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 2xvt_1_B DATA FIRST_RESID 58 DATA SEQUENCE VKNYETAVQF cWNHYKDQMD PIEKDWcDWA MISRPYSTLR DcLEHFAELF DATA SEQUENCE DLGFPNPLAE RIIFETHQIH FANcSLVQ 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 58 V HA 0.000 nan 4.120 nan 0.000 0.000 58 V C 0.000 176.141 176.094 0.079 0.000 0.000 58 V CA 0.000 62.242 62.300 -0.096 0.000 0.000 58 V CB 0.000 31.667 31.823 -0.260 0.000 0.000 59 K N 1.796 122.218 120.400 0.036 0.000 2.348 59 K HA 0.475 4.794 4.320 -0.002 0.000 0.194 59 K C 0.475 177.078 176.600 0.005 0.000 1.052 59 K CA 1.570 57.906 56.287 0.081 0.000 1.004 59 K CB 0.280 32.793 32.500 0.020 0.000 0.873 59 K HN 0.984 nan 8.250 nan 0.000 0.523 60 N N -3.569 114.949 118.700 -0.302 0.000 2.972 60 N HA 0.242 4.980 4.740 -0.002 0.000 0.262 60 N C 0.184 175.054 175.510 -1.066 0.000 1.478 60 N CA -0.741 51.841 53.050 -0.779 0.000 0.841 60 N CB 0.110 38.388 38.487 -0.349 0.000 1.512 60 N HN -0.109 nan 8.380 nan 0.000 0.548 61 Y N -0.135 119.534 120.300 -1.052 0.000 2.314 61 Y HA 0.110 4.658 4.550 -0.002 0.000 0.293 61 Y C 1.560 177.299 175.900 -0.267 0.000 1.129 61 Y CA 1.660 59.420 58.100 -0.566 0.000 1.201 61 Y CB 0.006 38.318 38.460 -0.248 0.000 0.999 61 Y HN 0.683 nan 8.280 nan 0.000 0.541 62 E N -1.000 119.050 120.200 -0.251 0.000 2.047 62 E HA -0.189 4.159 4.350 -0.002 0.000 0.191 62 E C 2.178 178.645 176.600 -0.223 0.000 0.987 62 E CA 1.974 58.240 56.400 -0.222 0.000 0.799 62 E CB -0.240 29.384 29.700 -0.126 0.000 0.752 62 E HN 0.593 nan 8.360 nan 0.000 0.449 63 T N -0.715 113.713 114.554 -0.209 0.000 2.857 63 T HA 0.015 4.363 4.350 -0.002 0.000 0.266 63 T C 2.127 176.716 174.700 -0.186 0.000 1.048 63 T CA 0.923 62.932 62.100 -0.151 0.000 1.139 63 T CB -0.169 68.628 68.868 -0.117 0.000 0.874 63 T HN 0.136 nan 8.240 nan 0.000 0.455 64 A N 1.416 124.042 122.820 -0.324 0.000 1.892 64 A HA -0.030 4.288 4.320 -0.002 0.000 0.218 64 A C 2.652 180.072 177.584 -0.272 0.000 1.188 64 A CA 2.045 53.790 52.037 -0.487 0.000 0.631 64 A CB -1.308 17.362 19.000 -0.550 0.000 0.822 64 A HN 0.443 nan 8.150 nan 0.000 0.447 65 V N 0.047 119.750 119.914 -0.351 0.000 2.407 65 V HA -0.266 3.853 4.120 -0.002 0.000 0.248 65 V C 2.701 178.794 176.094 -0.003 0.000 1.055 65 V CA 2.019 64.178 62.300 -0.235 0.000 1.049 65 V CB -0.775 30.809 31.823 -0.398 0.000 0.662 65 V HN 0.560 nan 8.190 nan 0.000 0.455 66 Q N -0.922 118.879 119.800 0.002 0.000 2.124 66 Q HA -0.197 4.142 4.340 -0.002 0.000 0.202 66 Q C 2.109 178.232 176.000 0.205 0.000 0.977 66 Q CA 1.839 57.718 55.803 0.126 0.000 0.850 66 Q CB -0.501 28.282 28.738 0.075 0.000 0.901 66 Q HN 0.718 nan 8.270 nan 0.000 0.429 67 F N 0.651 120.600 119.950 -0.002 0.000 2.146 67 F HA -0.223 4.303 4.527 -0.002 0.000 0.298 67 F C 2.231 178.097 175.800 0.110 0.000 1.096 67 F CA 1.165 59.177 58.000 0.019 0.000 1.275 67 F CB -0.327 38.616 39.000 -0.094 0.000 1.008 67 F HN 0.028 nan 8.300 nan 0.000 0.480 68 c N 0.524 119.217 118.600 0.155 0.000 2.432 68 c HA -0.226 4.342 4.570 -0.002 0.000 0.277 68 c C 2.684 176.874 174.090 0.167 0.000 1.249 68 c CA 1.003 57.411 56.329 0.131 0.000 1.725 68 c CB -1.849 40.808 42.510 0.244 0.000 2.028 68 c HN 0.819 nan 8.230 nan 0.000 0.477 69 W N 2.223 123.546 121.300 0.038 0.000 2.358 69 W HA -0.127 4.532 4.660 -0.002 0.000 0.303 69 W C 1.918 178.501 176.519 0.106 0.000 1.208 69 W CA 1.509 58.907 57.345 0.090 0.000 1.274 69 W CB -0.586 28.909 29.460 0.059 0.000 1.138 69 W HN 0.376 nan 8.180 nan 0.000 0.515 70 N N 0.044 118.783 118.700 0.064 0.000 2.104 70 N HA -0.245 4.494 4.740 -0.002 0.000 0.190 70 N C 1.469 176.905 175.510 -0.122 0.000 1.024 70 N CA 2.106 55.121 53.050 -0.058 0.000 0.853 70 N CB -1.257 37.246 38.487 0.026 0.000 1.008 70 N HN 0.365 nan 8.380 nan 0.000 0.424 71 H N -0.452 118.495 119.070 -0.205 0.000 2.387 71 H HA -0.138 4.417 4.556 -0.002 0.000 0.299 71 H C 2.007 177.254 175.328 -0.135 0.000 1.090 71 H CA 1.584 57.511 56.048 -0.202 0.000 1.332 71 H CB -0.360 29.228 29.762 -0.289 0.000 1.386 71 H HN 0.267 nan 8.280 nan 0.000 0.516 72 Y N 1.103 121.219 120.300 -0.307 0.000 2.133 72 Y HA -0.179 4.370 4.550 -0.002 0.000 0.287 72 Y C 2.628 178.237 175.900 -0.486 0.000 1.134 72 Y CA 1.975 59.844 58.100 -0.385 0.000 1.133 72 Y CB -0.600 37.659 38.460 -0.336 0.000 0.987 72 Y HN -0.013 nan 8.280 nan 0.000 0.502 73 K N 0.201 120.212 120.400 -0.647 0.000 2.103 73 K HA -0.175 4.143 4.320 -0.002 0.000 0.207 73 K C 1.625 177.985 176.600 -0.400 0.000 1.048 73 K CA 1.650 57.563 56.287 -0.623 0.000 0.930 73 K CB -0.824 31.353 32.500 -0.537 0.000 0.716 73 K HN 0.541 nan 8.250 nan 0.000 0.444 74 D N 0.417 120.623 120.400 -0.325 0.000 2.218 74 D HA -0.099 4.540 4.640 -0.002 0.000 0.204 74 D C 2.049 178.192 176.300 -0.262 0.000 0.976 74 D CA 1.124 54.981 54.000 -0.239 0.000 0.853 74 D CB -0.070 40.611 40.800 -0.199 0.000 0.939 74 D HN 0.486 nan 8.370 nan 0.000 0.481 75 Q N -0.843 118.740 119.800 -0.362 0.000 2.137 75 Q HA 0.043 4.382 4.340 -0.002 0.000 0.198 75 Q C 1.914 177.736 176.000 -0.296 0.000 0.960 75 Q CA 0.617 56.231 55.803 -0.315 0.000 0.847 75 Q CB 0.159 28.693 28.738 -0.340 0.000 0.915 75 Q HN 0.218 nan 8.270 nan 0.000 0.448 76 M N 0.322 119.649 119.600 -0.454 0.000 2.357 76 M HA -0.045 4.434 4.480 -0.002 0.000 0.266 76 M C 1.139 177.428 176.300 -0.018 0.000 1.095 76 M CA 1.018 56.064 55.300 -0.423 0.000 1.156 76 M CB -0.507 31.431 32.600 -1.104 0.000 1.365 76 M HN 0.054 nan 8.290 nan 0.000 0.447 77 D N 0.896 121.254 120.400 -0.070 0.000 2.116 77 D HA -0.125 4.513 4.640 -0.002 0.000 0.193 77 D C -0.777 175.544 176.300 0.035 0.000 0.998 77 D CA 1.477 55.516 54.000 0.065 0.000 0.836 77 D CB -1.652 39.139 40.800 -0.014 0.000 0.951 77 D HN 0.289 nan 8.370 nan 0.000 0.449 78 P HA 0.049 nan 4.420 nan 0.000 0.237 78 P C 0.884 178.128 177.300 -0.093 0.000 1.178 78 P CA 0.628 63.691 63.100 -0.062 0.000 0.766 78 P CB -0.257 31.403 31.700 -0.067 0.000 0.876 79 I N -4.651 115.873 120.570 -0.077 0.000 3.424 79 I HA 0.380 4.548 4.170 -0.002 0.000 0.339 79 I C 1.293 177.184 176.117 -0.377 0.000 1.549 79 I CA -0.463 60.757 61.300 -0.133 0.000 1.049 79 I CB -0.006 37.970 38.000 -0.039 0.000 1.439 79 I HN -0.282 nan 8.210 nan 0.000 0.500 80 E N 3.020 122.808 120.200 -0.687 0.000 2.130 80 E HA -0.271 4.078 4.350 -0.002 0.000 0.196 80 E C 1.940 177.931 176.600 -1.014 0.000 0.998 80 E CA 2.326 57.773 56.400 -1.589 0.000 0.806 80 E CB 0.171 29.117 29.700 -1.258 0.000 0.738 80 E HN 0.792 nan 8.360 nan 0.000 0.459 81 K N -0.275 119.808 120.400 -0.528 0.000 2.442 81 K HA -0.114 4.204 4.320 -0.002 0.000 0.198 81 K C 0.611 177.070 176.600 -0.235 0.000 1.044 81 K CA 1.623 57.717 56.287 -0.321 0.000 0.948 81 K CB 0.277 32.648 32.500 -0.215 0.000 0.762 81 K HN 0.020 nan 8.250 nan 0.000 0.472 82 D N -0.648 119.620 120.400 -0.221 0.000 2.501 82 D HA 0.037 4.676 4.640 -0.002 0.000 0.224 82 D C 0.312 176.615 176.300 0.004 0.000 1.202 82 D CA -0.201 53.738 54.000 -0.100 0.000 0.829 82 D CB 0.030 40.795 40.800 -0.059 0.000 1.023 82 D HN 0.240 nan 8.370 nan 0.000 0.499 83 W N 0.529 121.733 121.300 -0.159 0.000 2.421 83 W HA -0.094 4.565 4.660 -0.001 0.000 0.270 83 W C 1.571 177.955 176.519 -0.225 0.000 1.233 83 W CA 0.021 57.269 57.345 -0.162 0.000 1.226 83 W CB -0.961 28.399 29.460 -0.167 0.000 1.121 83 W HN 0.127 nan 8.180 nan 0.000 0.579 84 c N -0.432 118.078 118.600 -0.150 0.000 2.754 84 c HA 0.075 4.644 4.570 -0.002 0.000 0.276 84 c C 0.685 174.302 174.090 -0.788 0.000 1.264 84 c CA -0.558 55.390 56.329 -0.636 0.000 1.700 84 c CB -1.257 41.038 42.510 -0.359 0.000 1.885 84 c HN 0.016 nan 8.230 nan 0.000 0.607 85 D N -0.048 120.119 120.400 -0.387 0.000 2.453 85 D HA 0.064 4.703 4.640 -0.002 0.000 0.223 85 D C 0.666 176.876 176.300 -0.151 0.000 1.183 85 D CA -0.413 53.453 54.000 -0.222 0.000 0.933 85 D CB 0.028 40.778 40.800 -0.083 0.000 1.038 85 D HN 0.517 nan 8.370 nan 0.000 0.513 86 W N 3.048 124.372 121.300 0.041 0.000 2.335 86 W HA -0.220 4.439 4.660 -0.002 0.000 0.311 86 W C 2.446 178.962 176.519 -0.006 0.000 1.213 86 W CA 1.043 58.385 57.345 -0.005 0.000 1.274 86 W CB -0.322 29.124 29.460 -0.024 0.000 1.148 86 W HN 0.520 nan 8.180 nan 0.000 0.498 87 A N -0.176 122.774 122.820 0.217 0.000 1.877 87 A HA -0.237 4.082 4.320 -0.002 0.000 0.216 87 A C 2.032 179.677 177.584 0.101 0.000 1.186 87 A CA 1.809 53.927 52.037 0.135 0.000 0.620 87 A CB -0.912 18.149 19.000 0.101 0.000 0.822 87 A HN 0.246 nan 8.150 nan 0.000 0.443 88 M N -0.809 118.836 119.600 0.075 0.000 2.086 88 M HA -0.082 4.396 4.480 -0.002 0.000 0.261 88 M C 1.909 178.254 176.300 0.077 0.000 1.067 88 M CA 1.759 57.093 55.300 0.057 0.000 1.116 88 M CB -0.682 31.936 32.600 0.030 0.000 1.348 88 M HN 0.331 nan 8.290 nan 0.000 0.407 89 I N 0.486 121.110 120.570 0.089 0.000 2.830 89 I HA -0.110 4.059 4.170 -0.002 0.000 0.263 89 I C 2.017 178.243 176.117 0.181 0.000 1.230 89 I CA 0.786 62.166 61.300 0.134 0.000 1.480 89 I CB -0.274 37.823 38.000 0.162 0.000 1.095 89 I HN 0.197 nan 8.210 nan 0.000 0.455 90 S N 0.057 115.848 115.700 0.152 0.000 2.419 90 S HA -0.133 4.336 4.470 -0.002 0.000 0.233 90 S C 2.081 176.803 174.600 0.204 0.000 1.016 90 S CA 0.904 59.211 58.200 0.179 0.000 0.974 90 S CB -0.238 63.044 63.200 0.137 0.000 0.786 90 S HN 0.454 nan 8.310 nan 0.000 0.492 91 R N 1.054 121.645 120.500 0.152 0.000 2.062 91 R HA -0.031 4.307 4.340 -0.002 0.000 0.231 91 R C -0.690 175.699 176.300 0.149 0.000 1.136 91 R CA 1.456 57.630 56.100 0.125 0.000 0.948 91 R CB -1.448 28.902 30.300 0.084 0.000 0.845 91 R HN 0.358 nan 8.270 nan 0.000 0.430 92 P HA -0.167 nan 4.420 nan 0.000 0.221 92 P C 0.981 178.485 177.300 0.339 0.000 1.150 92 P CA 1.173 64.402 63.100 0.214 0.000 0.800 92 P CB -0.123 31.658 31.700 0.134 0.000 0.787 93 Y N 1.191 121.652 120.300 0.267 0.000 2.145 93 Y HA -0.162 4.386 4.550 -0.003 0.000 0.286 93 Y C 2.823 178.765 175.900 0.071 0.000 1.145 93 Y CA 2.044 60.246 58.100 0.169 0.000 1.148 93 Y CB -0.851 37.714 38.460 0.175 0.000 0.981 93 Y HN -0.100 nan 8.280 nan 0.000 0.507 94 S N -0.966 114.810 115.700 0.126 0.000 2.383 94 S HA -0.210 4.258 4.470 -0.002 0.000 0.229 94 S C 2.090 176.665 174.600 -0.043 0.000 1.030 94 S CA 2.163 60.381 58.200 0.030 0.000 1.002 94 S CB -0.864 62.393 63.200 0.096 0.000 0.829 94 S HN 0.790 nan 8.310 nan 0.000 0.467 95 T N 0.004 114.564 114.554 0.010 0.000 2.896 95 T HA 0.002 4.351 4.350 -0.002 0.000 0.263 95 T C 1.780 176.476 174.700 -0.008 0.000 1.050 95 T CA 1.105 63.218 62.100 0.023 0.000 1.140 95 T CB -0.652 68.276 68.868 0.101 0.000 0.877 95 T HN 0.284 nan 8.240 nan 0.000 0.457 96 L N 1.440 122.615 121.223 -0.080 0.000 1.990 96 L HA -0.021 4.317 4.340 -0.002 0.000 0.213 96 L C 2.785 179.563 176.870 -0.154 0.000 1.072 96 L CA 1.755 56.489 54.840 -0.177 0.000 0.755 96 L CB -0.688 41.042 42.059 -0.548 0.000 0.889 96 L HN 0.150 nan 8.230 nan 0.000 0.432 97 R N -0.477 119.860 120.500 -0.272 0.000 2.083 97 R HA -0.175 4.163 4.340 -0.002 0.000 0.237 97 R C 2.018 178.231 176.300 -0.144 0.000 1.137 97 R CA 1.633 57.634 56.100 -0.164 0.000 0.951 97 R CB -0.729 29.449 30.300 -0.204 0.000 0.851 97 R HN 0.470 nan 8.270 nan 0.000 0.434 98 D N 0.221 120.545 120.400 -0.126 0.000 2.149 98 D HA -0.216 4.423 4.640 -0.002 0.000 0.194 98 D C 1.903 178.161 176.300 -0.070 0.000 1.001 98 D CA 1.087 55.017 54.000 -0.117 0.000 0.849 98 D CB -0.520 40.232 40.800 -0.081 0.000 0.939 98 D HN 0.234 nan 8.370 nan 0.000 0.449 99 c N 0.164 118.771 118.600 0.013 0.000 2.453 99 c HA -0.030 4.539 4.570 -0.002 0.000 0.277 99 c C 2.880 177.154 174.090 0.306 0.000 1.262 99 c CA 0.193 56.623 56.329 0.168 0.000 1.718 99 c CB -1.214 41.430 42.510 0.225 0.000 2.031 99 c HN 0.302 nan 8.230 nan 0.000 0.480 100 L N 0.484 121.837 121.223 0.217 0.000 2.042 100 L HA -0.177 4.161 4.340 -0.002 0.000 0.210 100 L C 2.654 179.693 176.870 0.281 0.000 1.076 100 L CA 2.312 57.350 54.840 0.329 0.000 0.749 100 L CB -0.816 41.449 42.059 0.344 0.000 0.893 100 L HN 0.502 nan 8.230 nan 0.000 0.432 101 E N -0.743 119.323 120.200 -0.223 0.000 2.076 101 E HA -0.259 4.090 4.350 -0.002 0.000 0.190 101 E C 2.132 178.630 176.600 -0.169 0.000 0.979 101 E CA 0.913 56.964 56.400 -0.581 0.000 0.807 101 E CB 0.016 29.027 29.700 -1.149 0.000 0.761 101 E HN 0.441 nan 8.360 nan 0.000 0.454 102 H N -0.380 118.567 119.070 -0.206 0.000 2.289 102 H HA -0.210 4.344 4.556 -0.002 0.000 0.294 102 H C 1.527 176.736 175.328 -0.198 0.000 1.095 102 H CA 2.539 58.432 56.048 -0.259 0.000 1.256 102 H CB -0.408 29.102 29.762 -0.421 0.000 1.359 102 H HN 0.202 nan 8.280 nan 0.000 0.487 103 F N 0.003 120.027 119.950 0.124 0.000 2.407 103 F HA 0.081 4.607 4.527 -0.003 0.000 0.299 103 F C 2.665 178.673 175.800 0.347 0.000 1.097 103 F CA 0.802 58.941 58.000 0.231 0.000 1.422 103 F CB -0.769 38.518 39.000 0.478 0.000 1.067 103 F HN 0.368 nan 8.300 nan 0.000 0.539 104 A N 0.033 123.087 122.820 0.390 0.000 1.858 104 A HA -0.203 4.116 4.320 -0.002 0.000 0.216 104 A C 2.169 179.746 177.584 -0.012 0.000 1.190 104 A CA 1.769 53.814 52.037 0.013 0.000 0.617 104 A CB -0.835 18.222 19.000 0.095 0.000 0.827 104 A HN 0.360 nan 8.150 nan 0.000 0.443 105 E N -0.893 119.276 120.200 -0.053 0.000 2.118 105 E HA -0.201 4.147 4.350 -0.002 0.000 0.195 105 E C 1.920 178.432 176.600 -0.147 0.000 0.992 105 E CA 1.202 57.542 56.400 -0.099 0.000 0.804 105 E CB -0.214 29.410 29.700 -0.126 0.000 0.741 105 E HN 0.492 nan 8.360 nan 0.000 0.458 106 L N -0.376 120.703 121.223 -0.241 0.000 2.046 106 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 106 L C 1.337 177.985 176.870 -0.369 0.000 1.077 106 L CA 1.608 56.227 54.840 -0.369 0.000 0.747 106 L CB -0.064 41.672 42.059 -0.539 0.000 0.896 106 L HN 0.049 nan 8.230 nan 0.000 0.432 107 F N -0.022 119.933 119.950 0.007 0.000 2.645 107 F HA 0.167 4.692 4.527 -0.003 0.000 0.300 107 F C 0.691 176.462 175.800 -0.050 0.000 1.115 107 F CA -0.391 57.613 58.000 0.006 0.000 1.355 107 F CB -0.428 38.611 39.000 0.065 0.000 1.026 107 F HN 0.083 nan 8.300 nan 0.000 0.536 108 D N 1.167 121.590 120.400 0.038 0.000 2.772 108 D HA -0.197 4.442 4.640 -0.002 0.000 0.233 108 D C -0.174 176.119 176.300 -0.012 0.000 1.143 108 D CA 0.641 54.642 54.000 0.001 0.000 0.700 108 D CB -1.187 39.617 40.800 0.007 0.000 1.076 108 D HN 0.262 nan 8.370 nan 0.000 0.430 109 L N -0.254 120.939 121.223 -0.050 0.000 2.352 109 L HA 0.629 4.968 4.340 -0.002 0.000 0.269 109 L C 1.645 178.476 176.870 -0.065 0.000 1.034 109 L CA -0.683 54.096 54.840 -0.101 0.000 0.806 109 L CB 1.382 43.282 42.059 -0.266 0.000 1.244 109 L HN -0.036 nan 8.230 nan 0.000 0.447 110 G N -0.097 108.677 108.800 -0.043 0.000 2.616 110 G HA2 0.400 4.358 3.960 -0.002 0.000 0.268 110 G HA3 0.400 4.358 3.960 -0.002 0.000 0.268 110 G C -1.553 173.394 174.900 0.078 0.000 1.213 110 G CA -0.067 45.040 45.100 0.012 0.000 0.926 110 G HN 0.390 nan 8.290 nan 0.000 0.523 111 F N 0.610 120.536 119.950 -0.041 0.000 2.574 111 F HA 0.530 5.055 4.527 -0.003 0.000 0.313 111 F C -1.981 173.814 175.800 -0.009 0.000 1.130 111 F CA -1.720 56.269 58.000 -0.018 0.000 0.936 111 F CB 1.734 40.734 39.000 0.000 0.000 1.219 111 F HN 0.382 nan 8.300 nan 0.000 0.445 112 P HA 0.306 nan 4.420 nan 0.000 0.271 112 P C -1.699 175.351 177.300 -0.417 0.000 1.233 112 P CA -0.240 62.219 63.100 -1.068 0.000 0.789 112 P CB 0.544 31.786 31.700 -0.763 0.000 0.951 113 N N -0.998 117.517 118.700 -0.309 0.000 2.571 113 N HA 0.428 5.166 4.740 -0.002 0.000 0.273 113 N C -2.621 172.840 175.510 -0.081 0.000 1.340 113 N CA -1.800 51.178 53.050 -0.120 0.000 0.789 113 N CB 0.426 38.876 38.487 -0.061 0.000 1.514 113 N HN -0.032 nan 8.380 nan 0.000 0.499 114 P HA -0.068 nan 4.420 nan 0.000 0.216 114 P C 1.396 178.699 177.300 0.005 0.000 1.153 114 P CA 0.412 63.503 63.100 -0.016 0.000 0.844 114 P CB 0.177 31.882 31.700 0.008 0.000 0.787 115 L N 0.131 121.392 121.223 0.062 0.000 2.012 115 L HA -0.149 4.189 4.340 -0.002 0.000 0.210 115 L C 2.243 179.139 176.870 0.043 0.000 1.073 115 L CA 2.181 57.060 54.840 0.066 0.000 0.748 115 L CB -1.624 40.515 42.059 0.133 0.000 0.891 115 L HN -0.106 nan 8.230 nan 0.000 0.431 116 A N -0.995 121.896 122.820 0.119 0.000 1.940 116 A HA -0.239 4.079 4.320 -0.002 0.000 0.219 116 A C 2.172 179.714 177.584 -0.069 0.000 1.176 116 A CA 1.913 54.012 52.037 0.103 0.000 0.631 116 A CB -0.619 18.514 19.000 0.222 0.000 0.814 116 A HN 0.636 nan 8.150 nan 0.000 0.446 117 E N -0.917 119.171 120.200 -0.187 0.000 2.152 117 E HA -0.119 4.229 4.350 -0.002 0.000 0.192 117 E C 2.265 178.572 176.600 -0.488 0.000 0.983 117 E CA 0.438 56.587 56.400 -0.419 0.000 0.818 117 E CB -0.094 29.343 29.700 -0.439 0.000 0.758 117 E HN 0.334 nan 8.360 nan 0.000 0.467 118 R N 0.609 121.013 120.500 -0.159 0.000 2.092 118 R HA -0.084 4.254 4.340 -0.002 0.000 0.231 118 R C 2.202 178.482 176.300 -0.034 0.000 1.119 118 R CA 0.748 56.853 56.100 0.010 0.000 0.970 118 R CB -0.365 29.954 30.300 0.032 0.000 0.864 118 R HN 0.219 nan 8.270 nan 0.000 0.440 119 I N 1.062 121.574 120.570 -0.097 0.000 2.226 119 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 119 I C 2.303 178.446 176.117 0.043 0.000 1.100 119 I CA 0.965 62.193 61.300 -0.121 0.000 1.374 119 I CB -0.813 37.138 38.000 -0.081 0.000 1.057 119 I HN -0.006 nan 8.210 nan 0.000 0.413 120 I N 0.427 121.021 120.570 0.040 0.000 2.179 120 I HA -0.274 3.895 4.170 -0.002 0.000 0.242 120 I C 2.593 178.910 176.117 0.333 0.000 1.088 120 I CA 1.472 62.888 61.300 0.193 0.000 1.357 120 I CB -1.379 36.671 38.000 0.082 0.000 1.051 120 I HN 0.057 nan 8.210 nan 0.000 0.409 121 F N 1.329 121.401 119.950 0.205 0.000 2.126 121 F HA -0.212 4.314 4.527 -0.003 0.000 0.299 121 F C 2.657 178.561 175.800 0.173 0.000 1.096 121 F CA 1.486 59.591 58.000 0.175 0.000 1.255 121 F CB -1.145 37.898 39.000 0.072 0.000 0.997 121 F HN 0.142 nan 8.300 nan 0.000 0.479 122 E N -0.157 120.203 120.200 0.267 0.000 2.051 122 E HA -0.199 4.150 4.350 -0.002 0.000 0.192 122 E C 2.376 179.101 176.600 0.209 0.000 0.991 122 E CA 2.017 58.496 56.400 0.131 0.000 0.799 122 E CB -0.599 29.028 29.700 -0.121 0.000 0.748 122 E HN 0.206 nan 8.360 nan 0.000 0.449 123 T N -0.734 114.044 114.554 0.374 0.000 2.821 123 T HA -0.173 4.175 4.350 -0.002 0.000 0.267 123 T C 1.617 176.423 174.700 0.176 0.000 1.046 123 T CA 1.390 63.728 62.100 0.396 0.000 1.139 123 T CB -0.361 68.960 68.868 0.755 0.000 0.871 123 T HN 0.320 nan 8.240 nan 0.000 0.454 124 H N 0.985 120.306 119.070 0.420 0.000 2.352 124 H HA -0.057 4.497 4.556 -0.002 0.000 0.299 124 H C 2.510 177.966 175.328 0.213 0.000 1.097 124 H CA 1.877 58.179 56.048 0.424 0.000 1.311 124 H CB -0.086 29.914 29.762 0.396 0.000 1.377 124 H HN 0.580 nan 8.280 nan 0.000 0.504 125 Q N 0.078 120.021 119.800 0.239 0.000 2.046 125 Q HA -0.088 4.251 4.340 -0.002 0.000 0.200 125 Q C 2.620 178.616 176.000 -0.008 0.000 0.975 125 Q CA 1.555 57.426 55.803 0.113 0.000 0.836 125 Q CB 0.040 28.828 28.738 0.083 0.000 0.896 125 Q HN 0.577 nan 8.270 nan 0.000 0.428 126 I N -2.897 117.579 120.570 -0.155 0.000 2.584 126 I HA -0.106 4.063 4.170 -0.002 0.000 0.255 126 I C 1.223 176.999 176.117 -0.569 0.000 1.145 126 I CA 1.391 62.485 61.300 -0.343 0.000 1.462 126 I CB -0.215 37.556 38.000 -0.382 0.000 1.102 126 I HN 0.131 nan 8.210 nan 0.000 0.433 127 H N -0.507 118.243 119.070 -0.533 0.000 2.506 127 H HA 0.255 4.809 4.556 -0.003 0.000 0.289 127 H C 1.040 176.009 175.328 -0.598 0.000 1.009 127 H CA 0.900 56.339 56.048 -1.015 0.000 1.303 127 H CB 0.394 29.034 29.762 -1.871 0.000 1.453 127 H HN 0.245 nan 8.280 nan 0.000 0.526 128 F N -0.582 119.443 119.950 0.125 0.000 2.752 128 F HA 0.393 4.918 4.527 -0.003 0.000 0.310 128 F C 2.138 178.118 175.800 0.300 0.000 1.097 128 F CA 0.311 58.437 58.000 0.210 0.000 1.238 128 F CB -0.071 39.046 39.000 0.195 0.000 1.061 128 F HN 0.092 nan 8.300 nan 0.000 0.591 129 A N 0.009 123.052 122.820 0.373 0.000 2.067 129 A HA -0.086 4.232 4.320 -0.002 0.000 0.219 129 A C 1.571 179.303 177.584 0.246 0.000 1.158 129 A CA 1.476 53.697 52.037 0.306 0.000 0.661 129 A CB -0.497 18.631 19.000 0.215 0.000 0.801 129 A HN 0.306 nan 8.150 nan 0.000 0.452 130 N N -0.891 117.948 118.700 0.232 0.000 2.235 130 N HA 0.135 4.873 4.740 -0.002 0.000 0.231 130 N C -0.791 174.841 175.510 0.204 0.000 1.177 130 N CA -0.052 53.111 53.050 0.187 0.000 0.874 130 N CB 0.217 38.788 38.487 0.140 0.000 1.097 130 N HN 0.296 nan 8.380 nan 0.000 0.518 131 c N 0.887 119.659 118.600 0.287 0.000 2.536 131 c HA 0.255 4.824 4.570 -0.002 0.000 0.396 131 c C 1.422 175.718 174.090 0.344 0.000 1.279 131 c CA -0.545 55.959 56.329 0.292 0.000 2.148 131 c CB 0.595 43.307 42.510 0.338 0.000 2.584 131 c HN 0.281 nan 8.230 nan 0.000 0.579 132 S N 1.726 117.587 115.700 0.269 0.000 2.549 132 S HA 0.197 4.665 4.470 -0.002 0.000 0.279 132 S C 0.940 175.805 174.600 0.443 0.000 1.321 132 S CA -0.521 57.838 58.200 0.265 0.000 1.054 132 S CB 0.222 63.526 63.200 0.173 0.000 0.899 132 S HN 0.616 nan 8.310 nan 0.000 0.497 133 L N 4.138 125.540 121.223 0.299 0.000 2.465 133 L HA 0.118 4.457 4.340 -0.002 0.000 0.224 133 L C -0.233 176.745 176.870 0.181 0.000 1.145 133 L CA 0.190 55.140 54.840 0.184 0.000 0.834 133 L CB -0.167 41.895 42.059 0.005 0.000 0.944 133 L HN 0.437 nan 8.230 nan 0.000 0.451 134 V N -1.438 118.596 119.914 0.201 0.000 2.760 134 V HA 0.252 4.371 4.120 -0.002 0.000 0.309 134 V C -0.080 176.113 176.094 0.165 0.000 1.077 134 V CA -1.089 61.318 62.300 0.179 0.000 0.910 134 V CB 1.770 33.653 31.823 0.099 0.000 1.008 134 V HN 0.063 nan 8.190 nan 0.000 0.424 135 Q N 0.000 119.893 119.800 0.155 0.000 2.315 135 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 135 Q CA 0.000 55.858 55.803 0.092 0.000 1.022 135 Q CB 0.000 28.781 28.738 0.072 0.000 1.108 135 Q HN 0.000 nan 8.270 nan 0.000 0.481