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 3aqd_1_G DATA FIRST_RESID 6 DATA SEQUENCE NSDFVVIKAL EDGVNVIGLT RGXXXXXXHS EKLDKGEVLI AQFTEHTSAI DATA SEQUENCE KVRGKAYIQT RHGVIESEG 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 6 N HA 0.000 nan 4.740 nan 0.000 0.000 6 N C 0.000 175.551 175.510 0.068 0.000 0.000 6 N CA 0.000 53.071 53.050 0.034 0.000 0.000 6 N CB 0.000 38.511 38.487 0.039 0.000 0.000 7 S N 0.374 116.119 115.700 0.076 0.000 2.941 7 S HA 0.190 4.661 4.470 0.001 0.000 0.251 7 S C -0.624 174.071 174.600 0.159 0.000 1.029 7 S CA -0.392 57.877 58.200 0.115 0.000 1.062 7 S CB 1.199 64.453 63.200 0.090 0.000 0.977 7 S HN 0.120 nan 8.310 nan 0.000 0.552 8 D N 1.591 122.088 120.400 0.162 0.000 2.294 8 D HA 0.589 5.230 4.640 0.001 0.000 0.250 8 D C -0.422 176.034 176.300 0.260 0.000 1.058 8 D CA -0.282 53.791 54.000 0.121 0.000 0.950 8 D CB 0.928 41.726 40.800 -0.003 0.000 1.158 8 D HN 0.230 nan 8.370 nan 0.000 0.453 9 F N -0.112 119.892 119.950 0.090 0.000 2.629 9 F HA 0.643 5.170 4.527 0.001 0.000 0.316 9 F C -1.100 174.695 175.800 -0.008 0.000 1.081 9 F CA -1.246 56.765 58.000 0.019 0.000 0.954 9 F CB 0.776 39.769 39.000 -0.013 0.000 1.337 9 F HN 0.077 nan 8.300 nan 0.000 0.474 10 V N 0.231 120.262 119.914 0.195 0.000 2.680 10 V HA 0.843 4.964 4.120 0.001 0.000 0.309 10 V C -1.285 174.926 176.094 0.194 0.000 1.052 10 V CA -0.994 61.365 62.300 0.098 0.000 0.908 10 V CB 1.240 33.057 31.823 -0.009 0.000 1.001 10 V HN 0.864 nan 8.190 nan 0.000 0.431 11 V N 5.835 125.837 119.914 0.148 0.000 2.370 11 V HA 0.545 4.665 4.120 0.001 0.000 0.279 11 V C -0.082 176.034 176.094 0.036 0.000 1.029 11 V CA -0.200 62.168 62.300 0.113 0.000 0.870 11 V CB 1.155 33.059 31.823 0.135 0.000 0.984 11 V HN 0.807 nan 8.190 nan 0.000 0.451 12 I N 5.164 125.754 120.570 0.032 0.000 2.439 12 I HA 0.474 4.644 4.170 0.001 0.000 0.285 12 I C -0.217 175.929 176.117 0.049 0.000 1.021 12 I CA -0.495 60.820 61.300 0.024 0.000 1.091 12 I CB 1.713 39.715 38.000 0.005 0.000 1.242 12 I HN 0.476 nan 8.210 nan 0.000 0.439 13 K N 5.445 125.899 120.400 0.089 0.000 2.274 13 K HA 0.725 5.045 4.320 0.001 0.000 0.262 13 K C -0.545 176.107 176.600 0.087 0.000 0.961 13 K CA -0.537 55.810 56.287 0.100 0.000 0.833 13 K CB 1.690 34.283 32.500 0.155 0.000 1.102 13 K HN 0.729 nan 8.250 nan 0.000 0.436 14 A N 5.336 128.187 122.820 0.051 0.000 2.404 14 A HA 0.239 4.560 4.320 0.001 0.000 0.273 14 A C 0.617 178.222 177.584 0.036 0.000 1.144 14 A CA -0.337 51.722 52.037 0.037 0.000 0.806 14 A CB 0.030 19.041 19.000 0.019 0.000 1.080 14 A HN 0.929 nan 8.150 nan 0.000 0.509 15 L N 1.522 122.768 121.223 0.038 0.000 2.567 15 L HA 0.173 4.514 4.340 0.001 0.000 0.225 15 L C 1.024 177.903 176.870 0.015 0.000 1.119 15 L CA 0.378 55.233 54.840 0.026 0.000 0.871 15 L CB -0.298 41.782 42.059 0.035 0.000 1.036 15 L HN 0.947 nan 8.230 nan 0.000 0.459 16 E N -2.128 118.080 120.200 0.014 0.000 2.456 16 E HA 0.303 4.654 4.350 0.001 0.000 0.276 16 E C -1.346 175.257 176.600 0.005 0.000 0.981 16 E CA -0.994 55.411 56.400 0.008 0.000 0.814 16 E CB 1.193 30.898 29.700 0.008 0.000 1.382 16 E HN -0.216 nan 8.360 nan 0.000 0.459 17 D N -0.340 120.061 120.400 0.002 0.000 2.344 17 D HA 0.315 4.956 4.640 0.001 0.000 0.244 17 D C 0.637 176.936 176.300 -0.002 0.000 1.134 17 D CA 1.242 55.242 54.000 -0.001 0.000 0.930 17 D CB 1.080 41.879 40.800 -0.002 0.000 1.175 17 D HN 0.823 nan 8.370 nan 0.000 0.437 18 G N 0.261 109.058 108.800 -0.005 0.000 2.273 18 G HA2 -0.217 3.743 3.960 0.001 0.000 0.280 18 G HA3 -0.217 3.743 3.960 0.001 0.000 0.280 18 G C 0.205 175.100 174.900 -0.008 0.000 1.047 18 G CA 0.049 45.144 45.100 -0.008 0.000 0.869 18 G HN 0.385 nan 8.290 nan 0.000 0.502 19 V N 0.184 120.094 119.914 -0.007 0.000 2.686 19 V HA 0.409 4.530 4.120 0.001 0.000 0.295 19 V C 0.553 176.637 176.094 -0.017 0.000 1.055 19 V CA -0.507 61.789 62.300 -0.007 0.000 1.050 19 V CB 1.662 33.485 31.823 0.001 0.000 0.984 19 V HN 0.429 nan 8.190 nan 0.000 0.482 20 N N 2.873 121.562 118.700 -0.019 0.000 2.443 20 N HA 0.418 5.159 4.740 0.001 0.000 0.269 20 N C -1.054 174.436 175.510 -0.034 0.000 0.985 20 N CA -0.269 52.762 53.050 -0.032 0.000 0.921 20 N CB 1.797 40.267 38.487 -0.027 0.000 1.195 20 N HN 0.364 nan 8.380 nan 0.000 0.492 21 V N 5.256 125.139 119.914 -0.052 0.000 2.294 21 V HA 0.433 4.554 4.120 0.001 0.000 0.272 21 V C 0.229 176.282 176.094 -0.069 0.000 1.027 21 V CA -0.575 61.694 62.300 -0.052 0.000 0.823 21 V CB 0.217 32.008 31.823 -0.054 0.000 1.030 21 V HN 0.496 nan 8.190 nan 0.000 0.457 22 I N 4.124 124.669 120.570 -0.041 0.000 2.321 22 I HA 0.546 4.716 4.170 0.001 0.000 0.291 22 I C 0.990 177.109 176.117 0.004 0.000 0.998 22 I CA -0.170 61.112 61.300 -0.030 0.000 1.227 22 I CB 1.509 39.501 38.000 -0.012 0.000 1.368 22 I HN 0.626 nan 8.210 nan 0.000 0.466 23 G N 6.821 115.639 108.800 0.030 0.000 2.338 23 G HA2 0.593 4.554 3.960 0.001 0.000 0.298 23 G HA3 0.593 4.554 3.960 0.001 0.000 0.298 23 G C -0.884 174.072 174.900 0.093 0.000 1.140 23 G CA -0.328 44.818 45.100 0.077 0.000 0.860 23 G HN 0.253 nan 8.290 nan 0.000 0.470 24 L N 1.835 123.118 121.223 0.099 0.000 2.329 24 L HA 0.538 4.879 4.340 0.001 0.000 0.279 24 L C 1.084 178.015 176.870 0.102 0.000 1.014 24 L CA -0.691 54.204 54.840 0.091 0.000 0.814 24 L CB 1.831 43.938 42.059 0.081 0.000 1.257 24 L HN 0.719 nan 8.230 nan 0.000 0.424 25 T N -0.309 114.296 114.554 0.084 0.000 2.881 25 T HA 0.556 4.907 4.350 0.001 0.000 0.278 25 T C 0.222 174.955 174.700 0.054 0.000 0.982 25 T CA -0.968 61.178 62.100 0.077 0.000 0.989 25 T CB 0.551 69.459 68.868 0.068 0.000 1.058 25 T HN 0.527 nan 8.240 nan 0.000 0.529 26 R N 0.731 121.252 120.500 0.036 0.000 2.446 26 R HA 0.484 4.825 4.340 0.001 0.000 0.325 26 R C 0.884 177.193 176.300 0.015 0.000 0.997 26 R CA 0.360 56.471 56.100 0.019 0.000 1.010 26 R CB -1.131 29.168 30.300 -0.001 0.000 0.946 26 R HN 1.356 nan 8.270 nan 0.000 0.422 35 S N 3.580 119.111 115.700 -0.281 0.000 2.617 35 S HA 0.652 5.123 4.470 0.001 0.000 0.283 35 S C -0.550 173.787 174.600 -0.438 0.000 1.189 35 S CA -0.455 57.581 58.200 -0.272 0.000 1.036 35 S CB 1.406 64.528 63.200 -0.129 0.000 1.014 35 S HN 0.629 nan 8.310 nan 0.000 0.522 36 E N 1.721 121.755 120.200 -0.277 0.000 2.317 36 E HA 0.385 4.736 4.350 0.001 0.000 0.270 36 E C -1.606 174.926 176.600 -0.113 0.000 0.899 36 E CA -0.408 55.859 56.400 -0.220 0.000 0.814 36 E CB 1.072 30.642 29.700 -0.215 0.000 1.296 36 E HN 0.518 nan 8.360 nan 0.000 0.404 37 K N 2.968 123.319 120.400 -0.082 0.000 2.218 37 K HA 0.509 4.829 4.320 0.001 0.000 0.276 37 K C -0.865 175.713 176.600 -0.036 0.000 1.022 37 K CA -0.140 56.117 56.287 -0.050 0.000 0.946 37 K CB 0.585 33.062 32.500 -0.038 0.000 1.000 37 K HN 0.538 nan 8.250 nan 0.000 0.468 38 L N 3.070 124.278 121.223 -0.025 0.000 2.385 38 L HA 0.395 4.736 4.340 0.001 0.000 0.273 38 L C -0.810 176.055 176.870 -0.009 0.000 0.990 38 L CA -0.941 53.890 54.840 -0.015 0.000 0.821 38 L CB 2.057 44.110 42.059 -0.011 0.000 1.279 38 L HN 0.634 nan 8.230 nan 0.000 0.412 39 D N 2.252 122.648 120.400 -0.006 0.000 2.217 39 D HA 0.161 4.801 4.640 0.001 0.000 0.248 39 D C -0.192 176.108 176.300 0.001 0.000 1.008 39 D CA -0.517 53.481 54.000 -0.003 0.000 0.914 39 D CB 1.770 42.567 40.800 -0.005 0.000 1.182 39 D HN 0.236 nan 8.370 nan 0.000 0.451 40 K N 0.445 120.846 120.400 0.002 0.000 2.477 40 K HA 0.056 4.377 4.320 0.001 0.000 0.275 40 K C 0.895 177.497 176.600 0.003 0.000 1.054 40 K CA 1.103 57.392 56.287 0.004 0.000 1.135 40 K CB -0.242 32.259 32.500 0.002 0.000 0.854 40 K HN 0.681 nan 8.250 nan 0.000 0.484 41 G N 3.013 111.817 108.800 0.008 0.000 2.195 41 G HA2 -0.257 3.704 3.960 0.001 0.000 0.246 41 G HA3 -0.257 3.704 3.960 0.001 0.000 0.246 41 G C -0.151 174.755 174.900 0.009 0.000 0.984 41 G CA 0.147 45.251 45.100 0.007 0.000 0.633 41 G HN 0.672 nan 8.290 nan 0.000 0.525 42 E N -0.208 119.997 120.200 0.008 0.000 2.366 42 E HA 0.513 4.863 4.350 0.001 0.000 0.266 42 E C -0.174 176.434 176.600 0.014 0.000 1.051 42 E CA -0.230 56.174 56.400 0.007 0.000 0.884 42 E CB 1.841 31.541 29.700 0.001 0.000 1.006 42 E HN 0.131 nan 8.360 nan 0.000 0.417 43 V N 3.574 123.494 119.914 0.011 0.000 2.540 43 V HA 0.311 4.432 4.120 0.001 0.000 0.302 43 V C -0.899 175.196 176.094 0.002 0.000 1.035 43 V CA -0.795 61.515 62.300 0.016 0.000 0.873 43 V CB 1.581 33.417 31.823 0.022 0.000 0.992 43 V HN 0.420 nan 8.190 nan 0.000 0.428 44 L N 6.303 127.528 121.223 0.002 0.000 2.341 44 L HA 0.656 4.996 4.340 0.001 0.000 0.278 44 L C -0.700 176.163 176.870 -0.011 0.000 1.005 44 L CA -0.151 54.682 54.840 -0.012 0.000 0.818 44 L CB 1.612 43.662 42.059 -0.015 0.000 1.259 44 L HN 0.464 nan 8.230 nan 0.000 0.418 45 I N 5.108 125.656 120.570 -0.037 0.000 2.359 45 I HA 0.519 4.690 4.170 0.001 0.000 0.284 45 I C 0.053 176.138 176.117 -0.054 0.000 1.018 45 I CA -0.552 60.716 61.300 -0.054 0.000 1.173 45 I CB 0.780 38.675 38.000 -0.176 0.000 1.326 45 I HN 0.693 nan 8.210 nan 0.000 0.462 46 A N 6.529 129.340 122.820 -0.014 0.000 2.288 46 A HA 0.562 4.883 4.320 0.001 0.000 0.320 46 A C -0.179 177.374 177.584 -0.051 0.000 1.217 46 A CA -0.516 51.483 52.037 -0.063 0.000 0.840 46 A CB 1.325 20.254 19.000 -0.118 0.000 1.179 46 A HN 0.759 nan 8.150 nan 0.000 0.504 47 Q N 1.516 121.285 119.800 -0.052 0.000 2.235 47 Q HA 0.549 4.889 4.340 0.001 0.000 0.256 47 Q C -1.512 174.435 176.000 -0.088 0.000 0.951 47 Q CA -0.604 55.208 55.803 0.016 0.000 0.890 47 Q CB 0.966 29.749 28.738 0.074 0.000 1.279 47 Q HN 0.620 nan 8.270 nan 0.000 0.444 48 F N 1.797 121.793 119.950 0.076 0.000 2.472 48 F HA 0.124 4.652 4.527 0.001 0.000 0.364 48 F C 1.153 176.986 175.800 0.056 0.000 1.090 48 F CA 0.121 58.154 58.000 0.057 0.000 1.188 48 F CB 1.006 40.030 39.000 0.040 0.000 1.105 48 F HN 0.480 nan 8.300 nan 0.000 0.536 49 T N -0.579 114.113 114.554 0.230 0.000 2.880 49 T HA 0.269 4.620 4.350 0.001 0.000 0.279 49 T C 1.141 175.959 174.700 0.197 0.000 0.990 49 T CA -0.212 61.997 62.100 0.181 0.000 0.938 49 T CB 1.112 70.062 68.868 0.137 0.000 1.206 49 T HN 0.697 nan 8.240 nan 0.000 0.573 50 E N -0.172 120.133 120.200 0.175 0.000 2.072 50 E HA -0.179 4.172 4.350 0.001 0.000 0.190 50 E C 1.788 178.441 176.600 0.090 0.000 0.982 50 E CA 1.121 57.585 56.400 0.105 0.000 0.803 50 E CB -0.756 28.975 29.700 0.051 0.000 0.755 50 E HN 0.805 nan 8.360 nan 0.000 0.453 51 H N 0.608 119.704 119.070 0.044 0.000 2.426 51 H HA 0.003 4.559 4.556 0.001 0.000 0.298 51 H C 0.193 175.558 175.328 0.061 0.000 1.107 51 H CA 1.655 57.725 56.048 0.037 0.000 1.298 51 H CB -0.029 29.741 29.762 0.014 0.000 1.377 51 H HN 0.060 nan 8.280 nan 0.000 0.519 52 T N -0.027 114.660 114.554 0.222 0.000 2.874 52 T HA 0.160 4.510 4.350 0.001 0.000 0.321 52 T C 0.993 175.863 174.700 0.284 0.000 1.075 52 T CA -0.027 62.202 62.100 0.215 0.000 0.966 52 T CB 1.107 70.079 68.868 0.173 0.000 1.001 52 T HN 0.387 nan 8.240 nan 0.000 0.476 53 S N 2.376 118.197 115.700 0.201 0.000 2.388 53 S HA 0.379 4.850 4.470 0.001 0.000 0.223 53 S C 0.994 175.732 174.600 0.231 0.000 1.034 53 S CA -0.035 58.257 58.200 0.154 0.000 0.963 53 S CB 0.182 63.426 63.200 0.074 0.000 0.827 53 S HN 0.751 nan 8.310 nan 0.000 0.481 54 A N 0.314 123.291 122.820 0.261 0.000 2.469 54 A HA 0.818 5.139 4.320 0.001 0.000 0.299 54 A C -1.181 176.545 177.584 0.236 0.000 1.098 54 A CA -0.892 51.317 52.037 0.287 0.000 0.737 54 A CB 1.138 20.227 19.000 0.147 0.000 1.312 54 A HN 0.382 nan 8.150 nan 0.000 0.414 55 I N 1.190 121.882 120.570 0.204 0.000 2.466 55 I HA 0.381 4.551 4.170 0.001 0.000 0.289 55 I C -0.177 175.975 176.117 0.057 0.000 1.026 55 I CA -0.387 60.951 61.300 0.064 0.000 1.078 55 I CB 2.088 40.046 38.000 -0.070 0.000 1.249 55 I HN 0.659 nan 8.210 nan 0.000 0.429 56 K N 5.879 126.298 120.400 0.033 0.000 2.182 56 K HA 0.709 5.030 4.320 0.001 0.000 0.262 56 K C -1.492 175.112 176.600 0.007 0.000 0.957 56 K CA -0.526 55.776 56.287 0.025 0.000 0.842 56 K CB 1.931 34.446 32.500 0.024 0.000 1.099 56 K HN 0.393 nan 8.250 nan 0.000 0.438 57 V N 4.771 124.690 119.914 0.008 0.000 2.378 57 V HA 0.382 4.503 4.120 0.001 0.000 0.288 57 V C -0.400 175.697 176.094 0.004 0.000 1.016 57 V CA -0.844 61.457 62.300 0.001 0.000 0.840 57 V CB 1.220 33.043 31.823 0.001 0.000 0.994 57 V HN 0.738 nan 8.190 nan 0.000 0.431 58 R N 3.388 123.888 120.500 0.000 0.000 2.343 58 R HA 0.731 5.072 4.340 0.001 0.000 0.320 58 R C 0.109 176.410 176.300 0.002 0.000 0.956 58 R CA 0.564 56.666 56.100 0.002 0.000 0.836 58 R CB 1.375 31.675 30.300 -0.001 0.000 1.151 58 R HN 1.110 nan 8.270 nan 0.000 0.450 59 G N 2.591 111.395 108.800 0.007 0.000 2.355 59 G HA2 -0.117 3.844 3.960 0.001 0.000 0.619 59 G HA3 -0.117 3.844 3.960 0.001 0.000 0.619 59 G C -1.627 173.284 174.900 0.017 0.000 1.337 59 G CA -0.941 44.164 45.100 0.010 0.000 0.993 59 G HN 0.584 nan 8.290 nan 0.000 0.599 60 K N 0.114 120.526 120.400 0.020 0.000 2.292 60 K HA 0.667 4.987 4.320 0.001 0.000 0.290 60 K C 0.222 176.847 176.600 0.042 0.000 1.083 60 K CA 0.434 56.739 56.287 0.030 0.000 0.918 60 K CB 0.180 32.696 32.500 0.025 0.000 1.089 60 K HN 1.571 nan 8.250 nan 0.000 0.473 61 A N 4.118 126.973 122.820 0.058 0.000 2.572 61 A HA 0.375 4.696 4.320 0.001 0.000 0.295 61 A C -2.161 175.505 177.584 0.137 0.000 1.072 61 A CA -0.765 51.321 52.037 0.081 0.000 0.691 61 A CB 0.841 19.871 19.000 0.050 0.000 1.291 61 A HN 0.709 nan 8.150 nan 0.000 0.404 62 Y N 1.346 121.652 120.300 0.010 0.000 2.328 62 Y HA 0.719 5.269 4.550 0.001 0.000 0.337 62 Y C -0.722 175.189 175.900 0.018 0.000 1.008 62 Y CA -0.799 57.310 58.100 0.014 0.000 1.129 62 Y CB 0.876 39.344 38.460 0.013 0.000 1.185 62 Y HN 0.514 nan 8.280 nan 0.000 0.476 63 I N 6.224 126.570 120.570 -0.374 0.000 2.498 63 I HA 0.351 4.522 4.170 0.001 0.000 0.290 63 I C -1.046 174.848 176.117 -0.370 0.000 1.032 63 I CA -0.798 60.345 61.300 -0.262 0.000 1.073 63 I CB 2.024 39.951 38.000 -0.122 0.000 1.251 63 I HN 0.488 nan 8.210 nan 0.000 0.426 64 Q N 4.803 124.463 119.800 -0.233 0.000 2.316 64 Q HA 0.603 4.944 4.340 0.001 0.000 0.264 64 Q C -0.575 175.356 176.000 -0.116 0.000 0.987 64 Q CA -0.778 54.917 55.803 -0.179 0.000 0.852 64 Q CB 2.691 31.372 28.738 -0.096 0.000 1.287 64 Q HN 0.767 nan 8.270 nan 0.000 0.448 65 T N -2.256 112.220 114.554 -0.130 0.000 2.864 65 T HA 0.357 4.707 4.350 0.001 0.000 0.289 65 T C 0.660 175.228 174.700 -0.220 0.000 1.082 65 T CA -0.987 61.004 62.100 -0.182 0.000 1.009 65 T CB 1.578 70.355 68.868 -0.152 0.000 1.234 65 T HN 0.694 nan 8.240 nan 0.000 0.526 66 R N -0.386 119.907 120.500 -0.344 0.000 2.226 66 R HA -0.177 4.164 4.340 0.001 0.000 0.246 66 R C 1.008 177.212 176.300 -0.160 0.000 1.161 66 R CA 1.674 57.589 56.100 -0.308 0.000 0.997 66 R CB -0.436 29.625 30.300 -0.398 0.000 0.870 66 R HN 0.680 nan 8.270 nan 0.000 0.465 67 H N -0.971 118.057 119.070 -0.069 0.000 2.517 67 H HA 0.337 4.894 4.556 0.001 0.000 0.282 67 H C 0.853 176.153 175.328 -0.046 0.000 1.023 67 H CA 0.642 56.660 56.048 -0.050 0.000 1.169 67 H CB 0.422 30.159 29.762 -0.041 0.000 1.454 67 H HN 0.487 nan 8.280 nan 0.000 0.556 68 G N 0.152 108.972 108.800 0.034 0.000 2.466 68 G HA2 -0.136 3.825 3.960 0.001 0.000 0.316 68 G HA3 -0.136 3.825 3.960 0.001 0.000 0.316 68 G C -0.488 174.383 174.900 -0.048 0.000 1.270 68 G CA -0.450 44.652 45.100 0.003 0.000 0.982 68 G HN 0.449 nan 8.290 nan 0.000 0.506 69 V N -1.351 118.525 119.914 -0.063 0.000 2.837 69 V HA 0.938 5.058 4.120 0.001 0.000 0.310 69 V C 0.401 176.423 176.094 -0.121 0.000 1.059 69 V CA -0.270 61.928 62.300 -0.171 0.000 1.004 69 V CB 1.578 33.259 31.823 -0.237 0.000 1.045 69 V HN 1.762 nan 8.190 nan 0.000 0.465 70 I N 1.097 121.556 120.570 -0.186 0.000 2.908 70 I HA 0.541 4.712 4.170 0.001 0.000 0.300 70 I C -1.079 174.988 176.117 -0.082 0.000 1.385 70 I CA -0.450 60.800 61.300 -0.083 0.000 1.004 70 I CB 2.280 40.255 38.000 -0.043 0.000 1.309 70 I HN 1.023 nan 8.210 nan 0.000 0.449 71 E N 3.939 124.147 120.200 0.013 0.000 2.158 71 E HA 0.475 4.826 4.350 0.001 0.000 0.271 71 E C -1.181 175.444 176.600 0.041 0.000 0.911 71 E CA -0.638 55.802 56.400 0.067 0.000 0.767 71 E CB 1.415 31.186 29.700 0.117 0.000 1.120 71 E HN 0.549 nan 8.360 nan 0.000 0.405 72 S N 3.766 119.490 115.700 0.039 0.000 2.499 72 S HA 0.287 4.757 4.470 0.001 0.000 0.279 72 S C -0.287 174.333 174.600 0.034 0.000 1.219 72 S CA -0.818 57.400 58.200 0.029 0.000 1.062 72 S CB 1.171 64.384 63.200 0.021 0.000 0.978 72 S HN 0.511 nan 8.310 nan 0.000 0.489 73 E N 3.018 123.234 120.200 0.027 0.000 2.267 73 E HA 0.315 4.665 4.350 0.001 0.000 0.241 73 E C 0.951 177.562 176.600 0.018 0.000 0.950 73 E CA -0.722 55.693 56.400 0.025 0.000 0.776 73 E CB 0.690 30.404 29.700 0.023 0.000 1.207 73 E HN 0.865 nan 8.360 nan 0.000 0.436 74 G N 0.000 108.810 108.800 0.017 0.000 5.446 74 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 74 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 74 G CA 0.000 45.107 45.100 0.012 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925