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 1mgq_1_E DATA FIRST_RESID 9 DATA SEQUENCE VNVQRPLDAL GNSLNSPVII KLKGDREFRG VLKSFDLHMN LVLNDAEELE DATA SEQUENCE DGEVTRRLGT VLIRGDNIVY ISP 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 9 V HA 0.000 nan 4.120 nan 0.000 0.000 9 V C 0.000 176.095 176.094 0.001 0.000 0.000 9 V CA 0.000 62.300 62.300 0.000 0.000 0.000 9 V CB 0.000 31.820 31.823 -0.005 0.000 0.000 10 N N 2.505 121.208 118.700 0.005 0.000 2.440 10 N HA 0.021 4.761 4.740 -0.001 0.000 0.265 10 N C 1.270 176.782 175.510 0.003 0.000 1.239 10 N CA 0.746 53.799 53.050 0.005 0.000 0.909 10 N CB 1.852 40.344 38.487 0.009 0.000 1.066 10 N HN 0.897 nan 8.380 nan 0.000 0.474 11 V N 1.665 121.580 119.914 0.002 0.000 3.284 11 V HA -0.134 3.985 4.120 -0.001 0.000 0.273 11 V C 1.191 177.286 176.094 0.002 0.000 1.178 11 V CA 1.406 63.706 62.300 0.001 0.000 1.177 11 V CB -0.604 31.219 31.823 0.000 0.000 0.793 11 V HN 0.654 nan 8.190 nan 0.000 0.536 12 Q N -0.031 119.771 119.800 0.004 0.000 2.189 12 Q HA 0.383 4.722 4.340 -0.001 0.000 0.223 12 Q C 0.221 176.226 176.000 0.008 0.000 0.828 12 Q CA -0.124 55.682 55.803 0.005 0.000 0.967 12 Q CB 0.750 29.492 28.738 0.005 0.000 1.139 12 Q HN 0.622 nan 8.270 nan 0.000 0.497 13 R N 0.498 121.003 120.500 0.009 0.000 2.547 13 R HA 0.217 4.556 4.340 -0.001 0.000 0.280 13 R C -2.360 173.945 176.300 0.009 0.000 1.630 13 R CA -1.437 54.671 56.100 0.014 0.000 1.470 13 R CB 1.099 31.411 30.300 0.020 0.000 1.178 13 R HN -0.035 nan 8.270 nan 0.000 0.591 14 P HA -0.092 nan 4.420 nan 0.000 0.220 14 P C 0.904 178.190 177.300 -0.024 0.000 1.148 14 P CA 0.682 63.777 63.100 -0.009 0.000 0.803 14 P CB 0.346 32.042 31.700 -0.007 0.000 0.782 15 L N -0.584 120.634 121.223 -0.009 0.000 2.465 15 L HA -0.076 4.264 4.340 -0.001 0.000 0.224 15 L C 1.527 178.380 176.870 -0.028 0.000 1.145 15 L CA 1.421 56.241 54.840 -0.034 0.000 0.834 15 L CB -1.162 40.930 42.059 0.055 0.000 0.944 15 L HN -0.115 nan 8.230 nan 0.000 0.451 16 D N -0.266 120.141 120.400 0.012 0.000 2.309 16 D HA -0.115 4.525 4.640 -0.001 0.000 0.212 16 D C 2.229 178.516 176.300 -0.021 0.000 0.968 16 D CA 1.093 55.108 54.000 0.026 0.000 0.882 16 D CB 0.102 40.919 40.800 0.029 0.000 0.918 16 D HN 0.332 nan 8.370 nan 0.000 0.503 17 A N 0.231 123.016 122.820 -0.059 0.000 1.972 17 A HA -0.103 4.216 4.320 -0.001 0.000 0.219 17 A C 2.262 179.760 177.584 -0.142 0.000 1.169 17 A CA 0.731 52.721 52.037 -0.077 0.000 0.635 17 A CB -0.481 18.478 19.000 -0.068 0.000 0.810 17 A HN 0.222 nan 8.150 nan 0.000 0.446 18 L N -1.029 120.020 121.223 -0.290 0.000 2.044 18 L HA -0.066 4.274 4.340 -0.001 0.000 0.205 18 L C 2.890 179.575 176.870 -0.308 0.000 1.075 18 L CA 1.049 55.558 54.840 -0.551 0.000 0.747 18 L CB -0.999 40.198 42.059 -1.435 0.000 0.903 18 L HN 0.476 nan 8.230 nan 0.000 0.435 19 G N 0.222 108.981 108.800 -0.069 0.000 2.469 19 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.219 19 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.219 19 G C 1.301 176.257 174.900 0.093 0.000 1.150 19 G CA 0.929 46.157 45.100 0.213 0.000 0.763 19 G HN 0.331 nan 8.290 nan 0.000 0.561 20 N N 0.412 119.127 118.700 0.025 0.000 2.453 20 N HA -0.014 4.725 4.740 -0.001 0.000 0.183 20 N C 1.657 177.174 175.510 0.012 0.000 1.041 20 N CA 0.733 53.793 53.050 0.016 0.000 0.900 20 N CB 0.059 38.545 38.487 -0.001 0.000 0.961 20 N HN 0.191 nan 8.380 nan 0.000 0.443 21 S N -0.103 115.597 115.700 -0.000 0.000 2.602 21 S HA 0.306 4.775 4.470 -0.001 0.000 0.240 21 S C 0.313 174.931 174.600 0.030 0.000 0.992 21 S CA -0.406 57.796 58.200 0.002 0.000 0.971 21 S CB 0.417 63.603 63.200 -0.024 0.000 0.855 21 S HN 0.182 nan 8.310 nan 0.000 0.481 22 L N 2.755 124.018 121.223 0.067 0.000 2.615 22 L HA 0.061 4.401 4.340 -0.001 0.000 0.271 22 L C 0.359 177.264 176.870 0.058 0.000 1.183 22 L CA 0.310 55.206 54.840 0.093 0.000 0.933 22 L CB -0.319 41.814 42.059 0.123 0.000 1.199 22 L HN 0.428 nan 8.230 nan 0.000 0.487 23 N N 0.302 119.034 118.700 0.052 0.000 2.901 23 N HA -0.167 4.573 4.740 -0.001 0.000 0.248 23 N C -0.656 174.872 175.510 0.029 0.000 1.044 23 N CA 0.754 53.826 53.050 0.037 0.000 0.847 23 N CB -0.723 37.783 38.487 0.032 0.000 1.127 23 N HN 0.534 nan 8.380 nan 0.000 0.562 24 S N -0.025 115.692 115.700 0.028 0.000 2.607 24 S HA 0.640 5.109 4.470 -0.001 0.000 0.303 24 S C -2.539 172.075 174.600 0.023 0.000 1.086 24 S CA -1.171 57.043 58.200 0.022 0.000 0.995 24 S CB 1.983 65.194 63.200 0.017 0.000 1.084 24 S HN -0.101 nan 8.310 nan 0.000 0.507 25 P HA 0.273 nan 4.420 nan 0.000 0.271 25 P C -0.842 176.474 177.300 0.026 0.000 1.216 25 P CA -0.307 62.809 63.100 0.025 0.000 0.771 25 P CB 0.436 32.150 31.700 0.024 0.000 0.864 26 V N 0.927 120.860 119.914 0.031 0.000 3.141 26 V HA 0.641 4.760 4.120 -0.001 0.000 0.312 26 V C -0.721 175.404 176.094 0.050 0.000 1.157 26 V CA -1.108 61.212 62.300 0.034 0.000 1.041 26 V CB 2.217 34.052 31.823 0.019 0.000 1.071 26 V HN 0.252 nan 8.190 nan 0.000 0.441 27 I N 2.745 123.352 120.570 0.063 0.000 2.406 27 I HA 0.503 4.672 4.170 -0.001 0.000 0.290 27 I C -1.100 175.055 176.117 0.062 0.000 0.999 27 I CA -0.600 60.745 61.300 0.076 0.000 1.124 27 I CB 1.900 39.961 38.000 0.102 0.000 1.289 27 I HN 0.423 nan 8.210 nan 0.000 0.441 28 I N 5.606 126.205 120.570 0.048 0.000 2.378 28 I HA 0.370 4.539 4.170 -0.001 0.000 0.291 28 I C -0.118 175.946 176.117 -0.089 0.000 0.992 28 I CA -0.911 60.385 61.300 -0.006 0.000 1.154 28 I CB 1.318 39.341 38.000 0.038 0.000 1.315 28 I HN 0.446 nan 8.210 nan 0.000 0.448 29 K N 7.000 127.186 120.400 -0.357 0.000 2.235 29 K HA 0.673 4.993 4.320 -0.001 0.000 0.266 29 K C -1.074 175.372 176.600 -0.255 0.000 0.980 29 K CA -0.282 55.728 56.287 -0.462 0.000 0.849 29 K CB 0.978 32.741 32.500 -1.228 0.000 1.098 29 K HN 0.533 nan 8.250 nan 0.000 0.445 30 L N 2.872 124.042 121.223 -0.087 0.000 2.331 30 L HA 0.515 4.855 4.340 -0.001 0.000 0.268 30 L C 0.375 177.231 176.870 -0.024 0.000 1.015 30 L CA -1.339 53.488 54.840 -0.022 0.000 0.807 30 L CB 1.263 43.367 42.059 0.075 0.000 1.293 30 L HN 0.531 nan 8.230 nan 0.000 0.451 31 K N 0.126 120.524 120.400 -0.003 0.000 2.276 31 K HA 0.249 4.568 4.320 -0.001 0.000 0.259 31 K C 0.831 177.435 176.600 0.007 0.000 1.001 31 K CA 0.685 56.974 56.287 0.003 0.000 0.927 31 K CB 0.278 32.783 32.500 0.009 0.000 0.969 31 K HN 0.879 nan 8.250 nan 0.000 0.490 32 G N 1.906 110.710 108.800 0.006 0.000 2.153 32 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.252 32 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.252 32 G C -0.388 174.510 174.900 -0.003 0.000 0.994 32 G CA 0.326 45.429 45.100 0.005 0.000 0.698 32 G HN 0.869 nan 8.290 nan 0.000 0.521 33 D N -1.764 118.630 120.400 -0.010 0.000 2.746 33 D HA -0.153 4.487 4.640 -0.001 0.000 0.236 33 D C 0.591 176.863 176.300 -0.046 0.000 1.129 33 D CA 1.840 55.825 54.000 -0.025 0.000 0.691 33 D CB -0.740 40.050 40.800 -0.017 0.000 1.077 33 D HN 0.967 nan 8.370 nan 0.000 0.432 34 R N 0.380 120.857 120.500 -0.039 0.000 2.643 34 R HA 0.579 4.919 4.340 -0.001 0.000 0.272 34 R C -0.209 176.024 176.300 -0.112 0.000 0.995 34 R CA -0.469 55.580 56.100 -0.085 0.000 1.032 34 R CB 1.413 31.730 30.300 0.028 0.000 1.126 34 R HN 0.118 nan 8.270 nan 0.000 0.505 35 E N 2.328 122.355 120.200 -0.288 0.000 2.308 35 E HA 0.331 4.681 4.350 -0.001 0.000 0.275 35 E C -1.687 174.669 176.600 -0.407 0.000 0.890 35 E CA -0.575 55.703 56.400 -0.202 0.000 0.754 35 E CB 1.107 30.717 29.700 -0.150 0.000 1.207 35 E HN 0.379 nan 8.360 nan 0.000 0.426 36 F N 1.782 121.700 119.950 -0.054 0.000 2.563 36 F HA 0.592 5.118 4.527 -0.001 0.000 0.316 36 F C 0.089 175.876 175.800 -0.022 0.000 1.076 36 F CA -0.965 57.016 58.000 -0.032 0.000 0.921 36 F CB 2.051 41.034 39.000 -0.027 0.000 1.209 36 F HN 0.188 nan 8.300 nan 0.000 0.462 37 R N 1.236 121.832 120.500 0.160 0.000 2.599 37 R HA 0.846 5.186 4.340 -0.001 0.000 0.295 37 R C -0.424 175.936 176.300 0.100 0.000 0.963 37 R CA -1.061 55.099 56.100 0.099 0.000 0.883 37 R CB 2.151 32.482 30.300 0.052 0.000 1.171 37 R HN 0.923 nan 8.270 nan 0.000 0.450 38 G N 0.574 109.419 108.800 0.075 0.000 2.430 38 G HA2 0.294 4.253 3.960 -0.001 0.000 0.300 38 G HA3 0.294 4.253 3.960 -0.001 0.000 0.300 38 G C -1.655 173.270 174.900 0.043 0.000 1.330 38 G CA -0.654 44.481 45.100 0.059 0.000 0.813 38 G HN 0.280 nan 8.290 nan 0.000 0.487 39 V N 0.848 120.783 119.914 0.036 0.000 2.432 39 V HA 0.437 4.557 4.120 -0.001 0.000 0.275 39 V C 0.300 176.415 176.094 0.034 0.000 1.043 39 V CA -0.554 61.765 62.300 0.032 0.000 0.925 39 V CB 1.168 33.009 31.823 0.029 0.000 0.985 39 V HN 0.704 nan 8.190 nan 0.000 0.466 40 L N 6.610 127.855 121.223 0.038 0.000 2.418 40 L HA 0.322 4.662 4.340 -0.001 0.000 0.274 40 L C 1.025 177.935 176.870 0.068 0.000 1.135 40 L CA 0.776 55.647 54.840 0.051 0.000 0.870 40 L CB 0.408 42.494 42.059 0.045 0.000 1.154 40 L HN 0.483 nan 8.230 nan 0.000 0.462 41 K N 2.258 122.701 120.400 0.072 0.000 2.365 41 K HA 0.319 4.639 4.320 -0.001 0.000 0.195 41 K C -0.060 176.586 176.600 0.077 0.000 1.079 41 K CA 0.817 57.142 56.287 0.062 0.000 0.979 41 K CB 0.281 32.803 32.500 0.036 0.000 0.929 41 K HN 0.801 nan 8.250 nan 0.000 0.523 42 S N -0.495 115.276 115.700 0.118 0.000 2.633 42 S HA 0.629 5.099 4.470 -0.001 0.000 0.271 42 S C -1.236 173.488 174.600 0.206 0.000 1.112 42 S CA -1.168 57.090 58.200 0.097 0.000 0.828 42 S CB 0.840 64.033 63.200 -0.011 0.000 1.086 42 S HN 0.139 nan 8.310 nan 0.000 0.461 43 F N -0.628 119.318 119.950 -0.007 0.000 2.703 43 F HA 0.823 5.350 4.527 -0.001 0.000 0.308 43 F C -1.445 174.349 175.800 -0.011 0.000 1.126 43 F CA -0.762 57.234 58.000 -0.006 0.000 0.959 43 F CB 0.493 39.489 39.000 -0.006 0.000 1.297 43 F HN 0.811 nan 8.300 nan 0.000 0.441 44 D N 2.008 122.452 120.400 0.074 0.000 2.621 44 D HA 0.337 4.977 4.640 -0.001 0.000 0.255 44 D C 0.987 177.316 176.300 0.048 0.000 1.122 44 D CA -0.480 53.488 54.000 -0.052 0.000 1.096 44 D CB 0.710 41.497 40.800 -0.021 0.000 1.282 44 D HN 0.932 nan 8.370 nan 0.000 0.619 45 L N -1.872 119.269 121.223 -0.138 0.000 2.362 45 L HA 0.058 4.397 4.340 -0.001 0.000 0.219 45 L C 0.921 177.684 176.870 -0.178 0.000 1.134 45 L CA 0.944 55.696 54.840 -0.147 0.000 0.807 45 L CB -0.641 41.290 42.059 -0.214 0.000 0.927 45 L HN 0.302 nan 8.230 nan 0.000 0.447 46 H N 0.801 119.911 119.070 0.067 0.000 2.547 46 H HA 0.195 4.751 4.556 0.000 0.000 0.266 46 H C 1.124 176.487 175.328 0.059 0.000 0.988 46 H CA 0.680 56.757 56.048 0.049 0.000 1.147 46 H CB 0.167 29.947 29.762 0.030 0.000 1.365 46 H HN 0.442 nan 8.280 nan 0.000 0.589 47 M N -0.243 119.456 119.600 0.165 0.000 2.939 47 M HA -0.205 4.274 4.480 -0.001 0.000 0.202 47 M C -0.542 175.834 176.300 0.126 0.000 0.592 47 M CA 0.195 55.580 55.300 0.140 0.000 0.749 47 M CB -1.342 31.302 32.600 0.074 0.000 2.692 47 M HN 0.182 nan 8.290 nan 0.000 0.382 48 N N 2.373 121.162 118.700 0.148 0.000 2.454 48 N HA 0.523 5.263 4.740 -0.001 0.000 0.254 48 N C -0.316 175.260 175.510 0.110 0.000 1.228 48 N CA 0.455 53.563 53.050 0.097 0.000 0.900 48 N CB 0.620 39.163 38.487 0.093 0.000 1.089 48 N HN 0.428 nan 8.380 nan 0.000 0.449 49 L N -1.746 119.515 121.223 0.064 0.000 2.568 49 L HA 0.713 5.052 4.340 -0.001 0.000 0.257 49 L C -0.957 175.929 176.870 0.028 0.000 1.024 49 L CA -1.087 53.804 54.840 0.086 0.000 0.854 49 L CB 1.286 43.404 42.059 0.099 0.000 1.460 49 L HN 0.082 nan 8.230 nan 0.000 0.409 50 V N 2.063 122.002 119.914 0.041 0.000 2.495 50 V HA 0.605 4.724 4.120 -0.001 0.000 0.298 50 V C -0.210 175.893 176.094 0.014 0.000 1.031 50 V CA -0.376 61.930 62.300 0.010 0.000 0.871 50 V CB 1.655 33.486 31.823 0.013 0.000 0.988 50 V HN 0.661 nan 8.190 nan 0.000 0.432 51 L N 3.839 125.057 121.223 -0.008 0.000 2.334 51 L HA 0.644 4.983 4.340 -0.001 0.000 0.273 51 L C -0.428 176.449 176.870 0.011 0.000 1.013 51 L CA -0.703 54.141 54.840 0.007 0.000 0.816 51 L CB 2.161 44.221 42.059 0.001 0.000 1.278 51 L HN 0.545 nan 8.230 nan 0.000 0.431 52 N N 0.372 119.085 118.700 0.021 0.000 2.443 52 N HA 0.250 4.989 4.740 -0.001 0.000 0.293 52 N C -0.778 174.749 175.510 0.028 0.000 1.159 52 N CA -0.392 52.671 53.050 0.022 0.000 0.904 52 N CB 1.088 39.587 38.487 0.020 0.000 1.214 52 N HN 0.476 nan 8.380 nan 0.000 0.513 53 D N -1.020 119.397 120.400 0.027 0.000 2.701 53 D HA -0.187 4.453 4.640 -0.001 0.000 0.235 53 D C -0.499 175.827 176.300 0.044 0.000 1.155 53 D CA 0.628 54.646 54.000 0.031 0.000 0.649 53 D CB -1.198 39.618 40.800 0.027 0.000 1.050 53 D HN 0.583 nan 8.370 nan 0.000 0.425 54 A N 0.324 123.177 122.820 0.055 0.000 2.386 54 A HA 0.448 4.768 4.320 -0.001 0.000 0.248 54 A C 0.560 178.207 177.584 0.106 0.000 1.082 54 A CA 0.078 52.170 52.037 0.092 0.000 0.789 54 A CB 0.885 19.947 19.000 0.103 0.000 1.025 54 A HN 0.187 nan 8.150 nan 0.000 0.490 55 E N 0.155 120.432 120.200 0.128 0.000 2.293 55 E HA 0.366 4.716 4.350 -0.001 0.000 0.270 55 E C -1.150 175.476 176.600 0.043 0.000 0.879 55 E CA -0.574 55.872 56.400 0.077 0.000 0.756 55 E CB 2.296 32.015 29.700 0.031 0.000 1.208 55 E HN 0.747 nan 8.360 nan 0.000 0.428 56 E N 2.722 122.875 120.200 -0.077 0.000 2.175 56 E HA 0.388 4.738 4.350 -0.001 0.000 0.278 56 E C -1.210 175.232 176.600 -0.263 0.000 0.969 56 E CA -0.518 55.655 56.400 -0.378 0.000 0.796 56 E CB 0.830 30.292 29.700 -0.397 0.000 1.104 56 E HN 0.265 nan 8.360 nan 0.000 0.395 57 L N 2.651 123.691 121.223 -0.305 0.000 2.271 57 L HA 0.596 4.935 4.340 -0.001 0.000 0.265 57 L C -0.478 176.293 176.870 -0.165 0.000 1.013 57 L CA -0.638 54.097 54.840 -0.175 0.000 0.820 57 L CB 1.613 43.602 42.059 -0.116 0.000 1.352 57 L HN 0.563 nan 8.230 nan 0.000 0.443 58 E N 0.038 120.176 120.200 -0.103 0.000 2.522 58 E HA 0.202 4.551 4.350 -0.001 0.000 0.315 58 E C -1.503 175.066 176.600 -0.051 0.000 0.917 58 E CA -0.329 56.023 56.400 -0.080 0.000 0.796 58 E CB 0.753 30.407 29.700 -0.077 0.000 1.323 58 E HN 0.663 nan 8.360 nan 0.000 0.397 59 D N 3.208 123.585 120.400 -0.038 0.000 3.012 59 D HA -0.206 4.434 4.640 -0.001 0.000 0.222 59 D C 0.740 177.028 176.300 -0.020 0.000 1.167 59 D CA 2.131 56.117 54.000 -0.023 0.000 0.854 59 D CB -1.312 39.475 40.800 -0.020 0.000 1.107 59 D HN 1.027 nan 8.370 nan 0.000 0.421 60 G N -0.828 107.957 108.800 -0.025 0.000 2.176 60 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.232 60 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.232 60 G C -0.044 174.843 174.900 -0.022 0.000 0.986 60 G CA 0.333 45.422 45.100 -0.019 0.000 0.643 60 G HN 0.462 nan 8.290 nan 0.000 0.522 61 E N -0.096 120.086 120.200 -0.030 0.000 2.207 61 E HA 0.562 4.911 4.350 -0.001 0.000 0.270 61 E C -0.137 176.438 176.600 -0.041 0.000 0.927 61 E CA -1.010 55.373 56.400 -0.029 0.000 0.799 61 E CB 2.731 32.416 29.700 -0.024 0.000 1.172 61 E HN 0.059 nan 8.360 nan 0.000 0.404 62 V N 2.000 121.894 119.914 -0.033 0.000 2.555 62 V HA 0.024 4.144 4.120 -0.001 0.000 0.286 62 V C 1.156 177.226 176.094 -0.041 0.000 1.044 62 V CA 0.635 62.911 62.300 -0.039 0.000 1.026 62 V CB 0.908 32.718 31.823 -0.022 0.000 0.981 62 V HN 0.956 nan 8.190 nan 0.000 0.480 63 T N 1.706 116.226 114.554 -0.056 0.000 3.043 63 T HA 0.357 4.706 4.350 -0.001 0.000 0.272 63 T C 0.361 175.039 174.700 -0.036 0.000 0.990 63 T CA -0.321 61.751 62.100 -0.047 0.000 0.897 63 T CB 0.204 69.035 68.868 -0.060 0.000 1.111 63 T HN 0.521 nan 8.240 nan 0.000 0.529 64 R N 0.514 120.994 120.500 -0.033 0.000 2.647 64 R HA 0.401 4.740 4.340 -0.001 0.000 0.260 64 R C -1.730 174.580 176.300 0.016 0.000 1.154 64 R CA -0.575 55.521 56.100 -0.006 0.000 1.029 64 R CB 1.130 31.428 30.300 -0.002 0.000 1.262 64 R HN -0.038 nan 8.270 nan 0.000 0.437 65 R N 4.646 125.161 120.500 0.025 0.000 2.294 65 R HA 0.529 4.868 4.340 -0.001 0.000 0.319 65 R C -0.815 175.512 176.300 0.046 0.000 0.984 65 R CA -0.569 55.552 56.100 0.035 0.000 0.861 65 R CB 0.973 31.287 30.300 0.023 0.000 1.104 65 R HN 0.484 nan 8.270 nan 0.000 0.451 66 L N 0.045 121.305 121.223 0.061 0.000 2.401 66 L HA 0.510 4.850 4.340 -0.001 0.000 0.266 66 L C 1.341 178.236 176.870 0.042 0.000 0.991 66 L CA -0.930 53.943 54.840 0.054 0.000 0.818 66 L CB 2.172 44.274 42.059 0.072 0.000 1.321 66 L HN 0.682 nan 8.230 nan 0.000 0.413 67 G N 0.280 109.098 108.800 0.029 0.000 2.880 67 G HA2 0.210 4.169 3.960 -0.001 0.000 0.209 67 G HA3 0.210 4.169 3.960 -0.001 0.000 0.209 67 G C 0.341 175.252 174.900 0.018 0.000 1.157 67 G CA 0.398 45.511 45.100 0.023 0.000 0.779 67 G HN 0.524 nan 8.290 nan 0.000 0.539 68 T N -0.987 113.576 114.554 0.015 0.000 3.709 68 T HA 0.371 4.720 4.350 -0.001 0.000 0.378 68 T C -1.818 172.879 174.700 -0.005 0.000 1.352 68 T CA -0.334 61.770 62.100 0.006 0.000 1.144 68 T CB 2.087 70.957 68.868 0.003 0.000 1.289 68 T HN 0.170 nan 8.240 nan 0.000 0.476 69 V N 4.469 124.369 119.914 -0.023 0.000 2.888 69 V HA 0.856 4.975 4.120 -0.001 0.000 0.309 69 V C -1.648 174.400 176.094 -0.076 0.000 1.114 69 V CA -0.924 61.342 62.300 -0.057 0.000 0.940 69 V CB 1.946 33.713 31.823 -0.094 0.000 1.021 69 V HN 0.811 nan 8.190 nan 0.000 0.426 70 L N 7.590 128.767 121.223 -0.077 0.000 2.287 70 L HA 0.689 5.028 4.340 -0.001 0.000 0.287 70 L C -0.788 176.017 176.870 -0.109 0.000 1.022 70 L CA 0.241 55.040 54.840 -0.069 0.000 0.814 70 L CB 1.105 43.140 42.059 -0.039 0.000 1.217 70 L HN 0.607 nan 8.230 nan 0.000 0.420 71 I N 5.234 125.731 120.570 -0.122 0.000 2.354 71 I HA 0.434 4.604 4.170 -0.001 0.000 0.292 71 I C 0.245 176.316 176.117 -0.077 0.000 0.989 71 I CA -0.730 60.477 61.300 -0.156 0.000 1.188 71 I CB 1.225 39.082 38.000 -0.237 0.000 1.342 71 I HN 0.540 nan 8.210 nan 0.000 0.457 72 R N 3.663 124.125 120.500 -0.065 0.000 2.401 72 R HA 0.141 4.480 4.340 -0.001 0.000 0.299 72 R C 1.334 177.625 176.300 -0.015 0.000 1.064 72 R CA 0.043 56.125 56.100 -0.030 0.000 1.000 72 R CB 0.963 31.244 30.300 -0.032 0.000 0.973 72 R HN 0.929 nan 8.270 nan 0.000 0.438 73 G N 2.054 110.866 108.800 0.019 0.000 2.432 73 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.219 73 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.219 73 G C 0.996 175.911 174.900 0.026 0.000 1.135 73 G CA 0.777 45.899 45.100 0.037 0.000 0.767 73 G HN 0.686 nan 8.290 nan 0.000 0.550 74 D N 0.507 120.917 120.400 0.016 0.000 2.309 74 D HA -0.064 4.576 4.640 -0.001 0.000 0.212 74 D C 1.904 178.208 176.300 0.007 0.000 0.968 74 D CA 0.907 54.914 54.000 0.011 0.000 0.882 74 D CB -0.319 40.479 40.800 -0.004 0.000 0.918 74 D HN 0.456 nan 8.370 nan 0.000 0.503 75 N N -0.935 117.765 118.700 -0.000 0.000 2.280 75 N HA 0.182 4.921 4.740 -0.001 0.000 0.192 75 N C -0.147 175.361 175.510 -0.003 0.000 1.109 75 N CA -0.183 52.866 53.050 -0.001 0.000 0.855 75 N CB 0.680 39.165 38.487 -0.003 0.000 0.974 75 N HN 0.200 nan 8.380 nan 0.000 0.482 76 I N 0.948 121.515 120.570 -0.005 0.000 2.496 76 I HA -0.001 4.169 4.170 -0.001 0.000 0.285 76 I C 1.053 177.166 176.117 -0.007 0.000 1.080 76 I CA -0.229 61.061 61.300 -0.016 0.000 1.404 76 I CB 1.388 39.382 38.000 -0.011 0.000 1.403 76 I HN -0.070 nan 8.210 nan 0.000 0.539 77 V N 6.561 126.452 119.914 -0.039 0.000 2.403 77 V HA -0.036 4.083 4.120 -0.001 0.000 0.239 77 V C -0.096 176.059 176.094 0.100 0.000 1.041 77 V CA 0.974 63.282 62.300 0.015 0.000 1.051 77 V CB -0.238 31.582 31.823 -0.004 0.000 0.704 77 V HN 0.789 nan 8.190 nan 0.000 0.472 78 Y N -2.164 118.145 120.300 0.015 0.000 2.655 78 Y HA 0.797 5.346 4.550 -0.001 0.000 0.336 78 Y C -1.165 174.738 175.900 0.004 0.000 1.154 78 Y CA -2.192 55.910 58.100 0.005 0.000 1.055 78 Y CB 1.196 39.657 38.460 0.002 0.000 1.295 78 Y HN -0.040 nan 8.280 nan 0.000 0.465 79 I N 1.930 122.663 120.570 0.273 0.000 2.533 79 I HA 0.405 4.574 4.170 -0.001 0.000 0.290 79 I C -0.784 175.452 176.117 0.199 0.000 1.056 79 I CA -0.902 60.497 61.300 0.164 0.000 1.057 79 I CB 2.296 40.316 38.000 0.033 0.000 1.240 79 I HN 0.705 nan 8.210 nan 0.000 0.423 80 S N 8.212 124.027 115.700 0.192 0.000 2.532 80 S HA 0.516 4.986 4.470 -0.001 0.000 0.318 80 S C -2.237 172.397 174.600 0.057 0.000 1.083 80 S CA -1.421 56.849 58.200 0.117 0.000 1.131 80 S CB 0.591 63.877 63.200 0.143 0.000 0.973 80 S HN 0.384 nan 8.310 nan 0.000 0.468 81 P HA 0.000 nan 4.420 nan 0.000 0.216 81 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 81 P CB 0.000 31.682 31.700 -0.030 0.000 0.726