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 2hnt_1_E DATA FIRST_RESID 80 DATA SEQUENCE EKISMLEKIY IHPRYNWENL DRDIALMKLK KPVAFSDYIH PVCLPDRETL DATA SEQUENCE LQAGYKGRVT GWG 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 80 E HA 0.000 nan 4.350 nan 0.000 0.291 80 E C 0.000 176.595 176.600 -0.008 0.000 1.382 80 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 80 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 81 K N 0.892 121.294 120.400 0.004 0.000 2.565 81 K HA 0.433 4.733 4.320 -0.034 0.000 0.251 81 K C -1.827 174.774 176.600 0.002 0.000 0.956 81 K CA -0.647 55.645 56.287 0.009 0.000 0.809 81 K CB 1.485 34.004 32.500 0.030 0.000 1.267 81 K HN 0.439 nan 8.250 nan 0.000 0.438 82 I N 1.939 122.505 120.570 -0.007 0.000 2.428 82 I HA 0.302 4.452 4.170 -0.034 0.000 0.296 82 I C -0.038 176.077 176.117 -0.003 0.000 0.985 82 I CA 0.116 61.409 61.300 -0.011 0.000 1.260 82 I CB 1.932 39.919 38.000 -0.021 0.000 1.389 82 I HN 0.449 nan 8.210 nan 0.000 0.484 83 S N 5.568 121.267 115.700 -0.001 0.000 2.569 83 S HA 0.666 5.116 4.470 -0.034 0.000 0.280 83 S C -0.653 173.948 174.600 0.002 0.000 1.111 83 S CA -0.785 57.417 58.200 0.004 0.000 0.887 83 S CB 1.628 64.837 63.200 0.014 0.000 1.095 83 S HN 0.398 nan 8.310 nan 0.000 0.476 84 M N 2.549 122.150 119.600 0.002 0.000 2.423 84 M HA 0.489 4.948 4.480 -0.034 0.000 0.335 84 M C -1.106 175.199 176.300 0.008 0.000 1.177 84 M CA -0.551 54.750 55.300 0.001 0.000 1.038 84 M CB 1.028 33.627 32.600 -0.002 0.000 1.641 84 M HN 0.403 nan 8.290 nan 0.000 0.455 85 L N 1.243 122.471 121.223 0.008 0.000 2.343 85 L HA 0.304 4.624 4.340 -0.034 0.000 0.275 85 L C 1.169 178.047 176.870 0.014 0.000 1.056 85 L CA -0.062 54.788 54.840 0.016 0.000 0.804 85 L CB 1.228 43.295 42.059 0.013 0.000 1.203 85 L HN 0.794 nan 8.230 nan 0.000 0.440 86 E N 1.076 121.293 120.200 0.029 0.000 2.364 86 E HA 0.196 4.525 4.350 -0.034 0.000 0.203 86 E C -0.146 176.466 176.600 0.020 0.000 0.888 86 E CA 0.450 56.866 56.400 0.027 0.000 0.989 86 E CB 0.914 30.639 29.700 0.042 0.000 0.985 86 E HN 0.470 nan 8.360 nan 0.000 0.499 87 K N 0.053 120.480 120.400 0.045 0.000 2.548 87 K HA 0.490 4.790 4.320 -0.034 0.000 0.282 87 K C -1.301 175.296 176.600 -0.005 0.000 1.006 87 K CA -0.649 55.622 56.287 -0.026 0.000 0.892 87 K CB 2.252 34.726 32.500 -0.043 0.000 1.499 87 K HN -0.094 nan 8.250 nan 0.000 0.433 88 I N 2.303 122.743 120.570 -0.216 0.000 2.534 88 I HA 0.342 4.492 4.170 -0.034 0.000 0.288 88 I C -1.680 174.239 176.117 -0.331 0.000 1.077 88 I CA -0.768 60.466 61.300 -0.111 0.000 1.051 88 I CB 1.443 39.392 38.000 -0.086 0.000 1.234 88 I HN 0.498 nan 8.210 nan 0.000 0.425 89 Y N 6.590 126.882 120.300 -0.013 0.000 2.350 89 Y HA 0.557 5.087 4.550 -0.033 0.000 0.338 89 Y C -0.146 175.741 175.900 -0.021 0.000 0.961 89 Y CA -1.128 56.962 58.100 -0.017 0.000 1.100 89 Y CB 1.491 39.938 38.460 -0.021 0.000 1.179 89 Y HN 0.164 nan 8.280 nan 0.000 0.454 90 I N 3.075 123.704 120.570 0.099 0.000 2.433 90 I HA 0.170 4.320 4.170 -0.034 0.000 0.292 90 I C 0.272 176.430 176.117 0.067 0.000 1.001 90 I CA -0.821 60.514 61.300 0.059 0.000 1.119 90 I CB 1.406 39.431 38.000 0.042 0.000 1.289 90 I HN 0.702 nan 8.210 nan 0.000 0.438 91 H N 8.407 127.508 119.070 0.051 0.000 3.167 91 H HA -0.010 4.526 4.556 -0.034 0.000 0.306 91 H C -1.551 173.855 175.328 0.130 0.000 0.965 91 H CA -0.402 55.696 56.048 0.083 0.000 1.408 91 H CB 1.175 30.979 29.762 0.070 0.000 1.406 91 H HN 0.338 nan 8.280 nan 0.000 0.576 92 P HA -0.159 nan 4.420 nan 0.000 0.217 92 P C 0.483 177.928 177.300 0.242 0.000 1.151 92 P CA 1.657 64.768 63.100 0.019 0.000 0.849 92 P CB 0.187 31.850 31.700 -0.061 0.000 0.787 93 R N -2.319 118.516 120.500 0.559 0.000 2.586 93 R HA 0.143 4.463 4.340 -0.034 0.000 0.306 93 R C 0.368 176.868 176.300 0.333 0.000 1.079 93 R CA -0.611 55.711 56.100 0.369 0.000 1.083 93 R CB -0.842 29.599 30.300 0.235 0.000 1.306 93 R HN 0.139 nan 8.270 nan 0.000 0.567 94 Y N 1.759 122.202 120.300 0.238 0.000 2.788 94 Y HA -0.143 4.387 4.550 -0.033 0.000 0.341 94 Y C -0.020 175.934 175.900 0.090 0.000 1.258 94 Y CA -0.041 58.157 58.100 0.163 0.000 1.503 94 Y CB 0.245 38.844 38.460 0.232 0.000 1.325 94 Y HN 0.071 nan 8.280 nan 0.000 0.614 95 N N 7.107 125.760 118.700 -0.078 0.000 2.904 95 N HA 0.101 4.821 4.740 -0.034 0.000 0.257 95 N C -0.256 174.880 175.510 -0.622 0.000 1.363 95 N CA -0.468 52.368 53.050 -0.356 0.000 0.856 95 N CB 0.098 38.480 38.487 -0.175 0.000 1.166 95 N HN 0.798 nan 8.380 nan 0.000 0.499 96 W N 2.825 123.560 121.300 -0.942 0.000 3.430 96 W HA 0.183 4.822 4.660 -0.035 0.000 0.383 96 W C 0.786 177.105 176.519 -0.334 0.000 1.129 96 W CA -0.369 56.451 57.345 -0.875 0.000 1.805 96 W CB -0.406 28.463 29.460 -0.986 0.000 0.966 96 W HN 0.467 nan 8.180 nan 0.000 0.797 97 E N 3.210 123.147 120.200 -0.439 0.000 2.464 97 E HA -0.336 3.994 4.350 -0.034 0.000 0.250 97 E C 0.398 176.908 176.600 -0.150 0.000 1.063 97 E CA 2.899 59.156 56.400 -0.238 0.000 1.155 97 E CB -0.414 29.172 29.700 -0.190 0.000 1.041 97 E HN 0.488 nan 8.360 nan 0.000 0.495 98 N N -1.316 117.309 118.700 -0.124 0.000 2.620 98 N HA 0.087 4.806 4.740 -0.034 0.000 0.277 98 N C -0.239 175.270 175.510 -0.002 0.000 1.726 98 N CA -0.058 52.963 53.050 -0.049 0.000 0.840 98 N CB -0.691 37.775 38.487 -0.036 0.000 1.379 98 N HN 0.255 nan 8.380 nan 0.000 0.506 99 L N -0.644 120.591 121.223 0.019 0.000 3.936 99 L HA -0.292 4.028 4.340 -0.034 0.000 0.453 99 L C -0.322 176.649 176.870 0.169 0.000 1.158 99 L CA 0.877 55.821 54.840 0.174 0.000 0.831 99 L CB -1.253 40.927 42.059 0.201 0.000 1.746 99 L HN 0.455 nan 8.230 nan 0.000 0.912 100 D N 1.333 121.787 120.400 0.091 0.000 2.304 100 D HA 0.341 4.961 4.640 -0.034 0.000 0.250 100 D C 0.621 177.003 176.300 0.136 0.000 1.107 100 D CA -0.075 53.968 54.000 0.070 0.000 0.885 100 D CB 0.532 41.335 40.800 0.005 0.000 1.192 100 D HN 0.222 nan 8.370 nan 0.000 0.436 101 R N 1.899 122.431 120.500 0.054 0.000 3.261 101 R HA -0.197 4.123 4.340 -0.034 0.000 0.257 101 R C -0.926 175.420 176.300 0.077 0.000 1.014 101 R CA 0.300 56.388 56.100 -0.020 0.000 0.681 101 R CB -1.999 28.161 30.300 -0.233 0.000 1.155 101 R HN 0.457 nan 8.270 nan 0.000 0.424 102 D N 1.558 122.000 120.400 0.071 0.000 2.498 102 D HA 0.364 4.984 4.640 -0.034 0.000 0.229 102 D C -0.189 176.064 176.300 -0.078 0.000 1.188 102 D CA 0.223 54.209 54.000 -0.023 0.000 1.028 102 D CB 0.189 41.038 40.800 0.082 0.000 1.087 102 D HN 0.408 nan 8.370 nan 0.000 0.510 103 I N 1.389 121.890 120.570 -0.114 0.000 2.743 103 I HA 0.561 4.710 4.170 -0.034 0.000 0.292 103 I C -1.818 174.287 176.117 -0.021 0.000 1.343 103 I CA -0.592 60.687 61.300 -0.035 0.000 1.038 103 I CB 1.628 39.646 38.000 0.030 0.000 1.311 103 I HN 0.290 nan 8.210 nan 0.000 0.426 104 A N 7.710 130.522 122.820 -0.012 0.000 2.449 104 A HA 0.787 5.086 4.320 -0.034 0.000 0.302 104 A C -1.935 175.679 177.584 0.051 0.000 1.048 104 A CA -0.509 51.540 52.037 0.020 0.000 0.708 104 A CB 1.837 20.828 19.000 -0.014 0.000 1.274 104 A HN 0.633 nan 8.150 nan 0.000 0.410 105 L N 2.033 123.316 121.223 0.100 0.000 2.317 105 L HA 0.544 4.864 4.340 -0.034 0.000 0.281 105 L C -0.524 176.442 176.870 0.160 0.000 1.024 105 L CA -0.321 54.575 54.840 0.094 0.000 0.810 105 L CB 1.794 43.870 42.059 0.027 0.000 1.240 105 L HN 0.798 nan 8.230 nan 0.000 0.427 106 M N 4.329 123.995 119.600 0.110 0.000 2.158 106 M HA 0.234 4.694 4.480 -0.034 0.000 0.326 106 M C -0.306 176.058 176.300 0.107 0.000 1.014 106 M CA -0.540 54.831 55.300 0.119 0.000 0.961 106 M CB 1.045 33.687 32.600 0.070 0.000 1.327 106 M HN 0.301 nan 8.290 nan 0.000 0.393 107 K N 3.667 124.160 120.400 0.156 0.000 2.402 107 K HA 0.208 4.508 4.320 -0.034 0.000 0.279 107 K C -0.707 175.942 176.600 0.081 0.000 1.082 107 K CA 0.031 56.381 56.287 0.104 0.000 1.080 107 K CB 0.334 32.923 32.500 0.150 0.000 0.899 107 K HN 0.658 nan 8.250 nan 0.000 0.469 108 L N 3.940 125.194 121.223 0.052 0.000 2.482 108 L HA -0.013 4.307 4.340 -0.034 0.000 0.273 108 L C 1.516 178.404 176.870 0.030 0.000 1.228 108 L CA -0.333 54.529 54.840 0.038 0.000 0.827 108 L CB 0.404 42.482 42.059 0.031 0.000 1.099 108 L HN 0.742 nan 8.230 nan 0.000 0.494 109 K N 1.316 121.728 120.400 0.021 0.000 2.031 109 K HA 0.011 4.311 4.320 -0.034 0.000 0.205 109 K C 0.277 176.880 176.600 0.004 0.000 1.049 109 K CA 1.544 57.839 56.287 0.013 0.000 0.939 109 K CB 0.117 32.622 32.500 0.008 0.000 0.717 109 K HN 0.382 nan 8.250 nan 0.000 0.438 110 K N 0.771 121.171 120.400 -0.000 0.000 2.578 110 K HA 0.280 4.579 4.320 -0.034 0.000 0.250 110 K C -2.684 173.905 176.600 -0.019 0.000 0.955 110 K CA -2.281 53.999 56.287 -0.012 0.000 0.825 110 K CB 1.495 33.988 32.500 -0.012 0.000 1.151 110 K HN -0.156 nan 8.250 nan 0.000 0.432 111 P HA -0.107 nan 4.420 nan 0.000 0.260 111 P C -0.099 177.149 177.300 -0.087 0.000 1.185 111 P CA -0.173 62.890 63.100 -0.062 0.000 0.763 111 P CB 0.564 32.213 31.700 -0.086 0.000 0.776 112 V N 3.212 123.079 119.914 -0.078 0.000 3.185 112 V HA 0.439 4.538 4.120 -0.034 0.000 0.305 112 V C 0.130 176.102 176.094 -0.203 0.000 1.090 112 V CA -0.251 62.009 62.300 -0.066 0.000 1.107 112 V CB 0.911 32.752 31.823 0.031 0.000 1.061 112 V HN 0.708 nan 8.190 nan 0.000 0.480 113 A N 4.981 127.726 122.820 -0.125 0.000 2.271 113 A HA 0.712 5.011 4.320 -0.034 0.000 0.317 113 A C -0.647 176.952 177.584 0.024 0.000 1.245 113 A CA -0.555 51.380 52.037 -0.169 0.000 0.857 113 A CB 0.205 19.163 19.000 -0.070 0.000 1.175 113 A HN 0.633 nan 8.150 nan 0.000 0.512 114 F N 1.879 121.840 119.950 0.019 0.000 2.553 114 F HA 0.446 4.956 4.527 -0.028 0.000 0.356 114 F C 1.361 177.208 175.800 0.078 0.000 1.142 114 F CA 0.353 58.377 58.000 0.040 0.000 1.322 114 F CB 0.724 39.720 39.000 -0.008 0.000 1.126 114 F HN 0.727 nan 8.300 nan 0.000 0.599 115 S N 0.161 116.059 115.700 0.329 0.000 2.843 115 S HA 0.385 4.835 4.470 -0.034 0.000 0.301 115 S C -0.262 174.426 174.600 0.148 0.000 1.206 115 S CA -0.795 57.544 58.200 0.231 0.000 0.875 115 S CB 1.235 64.593 63.200 0.263 0.000 1.248 115 S HN 0.344 nan 8.310 nan 0.000 0.555 116 D N 0.264 120.677 120.400 0.022 0.000 2.338 116 D HA 0.223 4.843 4.640 -0.034 0.000 0.239 116 D C -0.337 175.558 176.300 -0.675 0.000 1.095 116 D CA 0.793 54.582 54.000 -0.352 0.000 0.888 116 D CB -0.352 40.115 40.800 -0.555 0.000 0.899 116 D HN 0.549 nan 8.370 nan 0.000 0.525 117 Y N -1.163 119.182 120.300 0.075 0.000 2.791 117 Y HA 0.363 4.895 4.550 -0.030 0.000 0.263 117 Y C -0.094 175.864 175.900 0.096 0.000 1.089 117 Y CA -0.568 57.575 58.100 0.071 0.000 1.253 117 Y CB 0.716 39.216 38.460 0.068 0.000 1.360 117 Y HN -0.226 nan 8.280 nan 0.000 0.569 118 I N 0.227 120.945 120.570 0.246 0.000 2.512 118 I HA 0.464 4.613 4.170 -0.034 0.000 0.287 118 I C -1.212 175.008 176.117 0.172 0.000 1.069 118 I CA -0.463 60.977 61.300 0.232 0.000 1.056 118 I CB 1.818 39.992 38.000 0.289 0.000 1.229 118 I HN 0.157 nan 8.210 nan 0.000 0.429 119 H N 5.664 124.646 119.070 -0.145 0.000 3.136 119 H HA 0.401 4.938 4.556 -0.032 0.000 0.313 119 H C -2.598 172.481 175.328 -0.416 0.000 1.103 119 H CA -0.875 54.870 56.048 -0.506 0.000 1.437 119 H CB 1.362 30.941 29.762 -0.305 0.000 2.063 119 H HN 0.341 nan 8.280 nan 0.000 0.495 120 P HA 0.138 nan 4.420 nan 0.000 0.272 120 P C -0.838 176.414 177.300 -0.080 0.000 1.243 120 P CA -0.472 62.443 63.100 -0.309 0.000 0.803 120 P CB 0.621 32.106 31.700 -0.360 0.000 0.974 121 V N -0.917 118.971 119.914 -0.044 0.000 3.074 121 V HA 0.398 4.498 4.120 -0.034 0.000 0.314 121 V C -0.751 175.337 176.094 -0.010 0.000 1.117 121 V CA -0.737 61.559 62.300 -0.007 0.000 1.014 121 V CB 2.171 33.995 31.823 0.001 0.000 1.057 121 V HN 0.755 nan 8.190 nan 0.000 0.438 122 C N 4.519 123.818 119.300 -0.002 0.000 2.365 122 C HA 0.622 5.062 4.460 -0.034 0.000 0.351 122 C C 0.008 174.999 174.990 0.002 0.000 1.240 122 C CA -0.801 58.217 59.018 -0.001 0.000 2.062 122 C CB 0.255 27.994 27.740 -0.001 0.000 2.387 122 C HN 0.700 nan 8.230 nan 0.000 0.537 123 L N 3.900 125.125 121.223 0.003 0.000 2.334 123 L HA 0.523 4.843 4.340 -0.034 0.000 0.275 123 L C -1.827 175.047 176.870 0.006 0.000 1.036 123 L CA -1.150 53.694 54.840 0.006 0.000 0.807 123 L CB 0.882 42.945 42.059 0.006 0.000 1.231 123 L HN 0.516 nan 8.230 nan 0.000 0.438 124 P HA 0.360 nan 4.420 nan 0.000 0.284 124 P C -1.694 175.612 177.300 0.009 0.000 1.287 124 P CA -0.616 62.489 63.100 0.009 0.000 0.824 124 P CB 0.812 32.519 31.700 0.012 0.000 1.180 125 D N -1.189 119.217 120.400 0.009 0.000 2.392 125 D HA 0.207 4.826 4.640 -0.034 0.000 0.246 125 D C 0.822 177.128 176.300 0.011 0.000 1.013 125 D CA -0.821 53.185 54.000 0.009 0.000 0.993 125 D CB 1.684 42.489 40.800 0.008 0.000 1.219 125 D HN 0.299 nan 8.370 nan 0.000 0.538 126 R N -0.174 120.332 120.500 0.011 0.000 2.103 126 R HA -0.180 4.139 4.340 -0.034 0.000 0.242 126 R C 1.452 177.760 176.300 0.013 0.000 1.142 126 R CA 1.662 57.769 56.100 0.011 0.000 0.960 126 R CB 0.053 30.358 30.300 0.010 0.000 0.858 126 R HN 0.426 nan 8.270 nan 0.000 0.439 127 E N 0.074 120.281 120.200 0.012 0.000 2.072 127 E HA -0.060 4.270 4.350 -0.034 0.000 0.191 127 E C 0.490 177.101 176.600 0.018 0.000 0.985 127 E CA 0.939 57.348 56.400 0.014 0.000 0.801 127 E CB -0.502 29.204 29.700 0.011 0.000 0.750 127 E HN 0.233 nan 8.360 nan 0.000 0.452 128 T N 2.101 116.665 114.554 0.016 0.000 2.754 128 T HA 0.301 4.631 4.350 -0.034 0.000 0.282 128 T C 1.189 175.906 174.700 0.029 0.000 0.923 128 T CA 0.228 62.339 62.100 0.018 0.000 1.164 128 T CB 0.357 69.232 68.868 0.011 0.000 0.873 128 T HN 0.183 nan 8.240 nan 0.000 0.537 129 L N 1.537 122.848 121.223 0.145 0.000 1.893 129 L HA -0.127 4.193 4.340 -0.034 0.000 0.497 129 L C 0.659 177.700 176.870 0.284 0.000 0.726 129 L CA 0.162 55.126 54.840 0.205 0.000 3.089 129 L CB -0.813 41.296 42.059 0.083 0.000 0.782 129 L HN 0.478 nan 8.230 nan 0.000 0.733 130 L N 2.817 124.121 121.223 0.136 0.000 2.583 130 L HA 0.038 4.358 4.340 -0.034 0.000 0.280 130 L C 0.151 177.027 176.870 0.009 0.000 1.261 130 L CA 1.170 56.054 54.840 0.073 0.000 1.164 130 L CB -0.262 41.820 42.059 0.038 0.000 1.402 130 L HN 0.243 nan 8.230 nan 0.000 0.443 131 Q N 1.361 121.156 119.800 -0.010 0.000 2.472 131 Q HA 0.462 4.782 4.340 -0.034 0.000 0.281 131 Q C -0.669 175.126 176.000 -0.342 0.000 0.997 131 Q CA -0.936 54.698 55.803 -0.282 0.000 0.828 131 Q CB 2.135 30.479 28.738 -0.657 0.000 1.443 131 Q HN 0.517 nan 8.270 nan 0.000 0.390 132 A N 0.523 123.158 122.820 -0.308 0.000 2.553 132 A HA 0.391 4.690 4.320 -0.034 0.000 0.258 132 A C 1.192 178.659 177.584 -0.194 0.000 1.069 132 A CA 1.502 53.422 52.037 -0.194 0.000 0.767 132 A CB -1.045 17.867 19.000 -0.146 0.000 0.997 132 A HN 1.127 nan 8.150 nan 0.000 0.512 133 G N 1.276 110.046 108.800 -0.050 0.000 2.217 133 G HA2 -0.233 3.707 3.960 -0.034 0.000 0.246 133 G HA3 -0.233 3.707 3.960 -0.034 0.000 0.246 133 G C 0.042 175.060 174.900 0.197 0.000 0.990 133 G CA 0.305 45.433 45.100 0.046 0.000 0.627 133 G HN 0.762 nan 8.290 nan 0.000 0.522 134 Y N 2.511 122.808 120.300 -0.005 0.000 2.480 134 Y HA 0.399 4.941 4.550 -0.014 0.000 0.341 134 Y C 1.287 177.183 175.900 -0.006 0.000 1.031 134 Y CA -0.912 57.185 58.100 -0.006 0.000 1.295 134 Y CB 0.420 38.877 38.460 -0.005 0.000 1.162 134 Y HN 0.123 nan 8.280 nan 0.000 0.523 135 K N 2.500 122.980 120.400 0.133 0.000 2.368 135 K HA 0.412 4.712 4.320 -0.034 0.000 0.282 135 K C 0.565 177.186 176.600 0.036 0.000 1.035 135 K CA -0.169 56.154 56.287 0.060 0.000 0.973 135 K CB 0.807 33.322 32.500 0.024 0.000 0.957 135 K HN 0.839 nan 8.250 nan 0.000 0.474 136 G N 1.907 110.725 108.800 0.030 0.000 2.432 136 G HA2 0.470 4.410 3.960 -0.034 0.000 0.331 136 G HA3 0.470 4.410 3.960 -0.034 0.000 0.331 136 G C -1.155 173.747 174.900 0.004 0.000 1.170 136 G CA -0.704 44.406 45.100 0.017 0.000 0.943 136 G HN 0.565 nan 8.290 nan 0.000 0.483 137 R N 0.418 120.916 120.500 -0.004 0.000 2.514 137 R HA 0.656 4.975 4.340 -0.034 0.000 0.301 137 R C -1.272 175.021 176.300 -0.012 0.000 0.962 137 R CA -0.419 55.673 56.100 -0.013 0.000 0.882 137 R CB 1.855 32.142 30.300 -0.021 0.000 1.143 137 R HN 0.322 nan 8.270 nan 0.000 0.452 138 V N 3.215 123.118 119.914 -0.017 0.000 2.604 138 V HA 0.570 4.670 4.120 -0.034 0.000 0.305 138 V C -0.480 175.592 176.094 -0.037 0.000 1.043 138 V CA -0.690 61.599 62.300 -0.017 0.000 0.888 138 V CB 1.922 33.742 31.823 -0.006 0.000 0.995 138 V HN 1.031 nan 8.190 nan 0.000 0.429 139 T N 0.423 114.953 114.554 -0.041 0.000 2.909 139 T HA 0.966 5.296 4.350 -0.034 0.000 0.299 139 T C -0.176 174.477 174.700 -0.078 0.000 1.073 139 T CA -0.170 61.879 62.100 -0.084 0.000 0.999 139 T CB 2.146 70.956 68.868 -0.097 0.000 1.098 139 T HN 1.479 nan 8.240 nan 0.000 0.477 140 G N -0.070 108.630 108.800 -0.167 0.000 2.321 140 G HA2 0.391 4.330 3.960 -0.034 0.000 0.296 140 G HA3 0.391 4.330 3.960 -0.034 0.000 0.296 140 G C -1.349 173.409 174.900 -0.236 0.000 1.287 140 G CA -0.759 44.277 45.100 -0.107 0.000 0.846 140 G HN 0.639 nan 8.290 nan 0.000 0.508 141 W N 1.056 122.364 121.300 0.013 0.000 2.862 141 W HA 0.354 4.995 4.660 -0.032 0.000 0.376 141 W C 1.274 177.799 176.519 0.011 0.000 1.028 141 W CA -0.002 57.350 57.345 0.012 0.000 1.757 141 W CB 0.790 30.256 29.460 0.011 0.000 1.128 141 W HN 0.863 nan 8.180 nan 0.000 0.566 142 G N 0.000 108.911 108.800 0.184 0.000 5.446 142 G HA2 0.000 3.940 3.960 -0.034 0.000 0.244 142 G HA3 0.000 3.940 3.960 -0.034 0.000 0.244 142 G CA 0.000 45.172 45.100 0.120 0.000 0.502 142 G HN 0.000 nan 8.290 nan 0.000 0.925