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 2qb9_1_S DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYR 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.317 176.300 0.029 0.000 0.893 2 R CA 0.000 56.109 56.100 0.014 0.000 0.921 2 R CB 0.000 30.306 30.300 0.010 0.000 0.687 3 S N 1.184 116.896 115.700 0.019 0.000 2.542 3 S HA 0.078 4.548 4.470 0.000 0.000 0.287 3 S C 0.687 175.308 174.600 0.035 0.000 1.315 3 S CA 0.354 58.567 58.200 0.022 0.000 1.037 3 S CB 0.667 63.874 63.200 0.013 0.000 0.822 3 S HN 0.453 nan 8.310 nan 0.000 0.513 4 L N 0.560 121.803 121.223 0.034 0.000 3.982 4 L HA 0.077 4.417 4.340 0.000 0.000 0.402 4 L C 0.370 177.259 176.870 0.032 0.000 1.254 4 L CA -0.115 54.750 54.840 0.042 0.000 1.286 4 L CB -0.350 41.754 42.059 0.074 0.000 1.420 4 L HN 0.819 nan 8.230 nan 0.000 0.591 5 K N 0.374 120.787 120.400 0.022 0.000 2.081 5 K HA -0.235 4.085 4.320 0.000 0.000 0.150 5 K C -0.379 176.233 176.600 0.020 0.000 0.905 5 K CA 1.784 58.081 56.287 0.017 0.000 0.333 5 K CB -0.919 31.588 32.500 0.013 0.000 0.733 5 K HN -0.052 nan 8.250 nan 0.000 0.766 6 K N 1.332 121.745 120.400 0.021 0.000 2.575 6 K HA 0.515 4.835 4.320 0.000 0.000 0.236 6 K C -0.417 176.204 176.600 0.034 0.000 0.976 6 K CA 0.273 56.575 56.287 0.023 0.000 0.985 6 K CB 1.388 33.898 32.500 0.017 0.000 1.198 6 K HN 0.823 nan 8.250 nan 0.000 0.464 7 G N 3.549 112.377 108.800 0.048 0.000 2.927 7 G HA2 0.044 4.004 3.960 0.000 0.000 0.233 7 G HA3 0.044 4.004 3.960 0.000 0.000 0.233 7 G C -2.887 172.085 174.900 0.120 0.000 3.757 7 G CA -0.923 44.222 45.100 0.075 0.000 0.546 7 G HN 0.208 nan 8.290 nan 0.000 0.384 8 P HA 0.412 nan 4.420 nan 0.000 0.263 8 P C -0.509 176.959 177.300 0.281 0.000 1.195 8 P CA 0.109 63.294 63.100 0.142 0.000 0.762 8 P CB 0.319 32.026 31.700 0.012 0.000 0.799 9 F N 5.231 125.267 119.950 0.142 0.000 2.546 9 F HA 0.755 5.282 4.527 0.000 0.000 0.320 9 F C -0.983 174.908 175.800 0.152 0.000 1.076 9 F CA -1.116 56.966 58.000 0.136 0.000 0.928 9 F CB 1.295 40.339 39.000 0.073 0.000 1.189 9 F HN 0.261 nan 8.300 nan 0.000 0.465 10 I N 0.819 120.735 120.570 -1.090 0.000 2.775 10 I HA 0.462 4.632 4.170 0.000 0.000 0.295 10 I C -1.490 174.020 176.117 -1.012 0.000 1.287 10 I CA -1.043 59.633 61.300 -1.040 0.000 1.029 10 I CB 1.981 39.699 38.000 -0.470 0.000 1.282 10 I HN 0.494 nan 8.210 nan 0.000 0.426 11 D N 3.203 123.151 120.400 -0.754 0.000 2.419 11 D HA 0.106 4.746 4.640 0.000 0.000 0.236 11 D C 1.159 177.196 176.300 -0.439 0.000 1.165 11 D CA 0.011 53.728 54.000 -0.470 0.000 0.882 11 D CB 1.183 41.688 40.800 -0.491 0.000 1.201 11 D HN 0.567 nan 8.370 nan 0.000 0.443 12 L N 1.516 122.494 121.223 -0.408 0.000 2.042 12 L HA -0.264 4.076 4.340 0.000 0.000 0.210 12 L C 2.056 178.837 176.870 -0.148 0.000 1.076 12 L CA 1.318 56.029 54.840 -0.216 0.000 0.749 12 L CB -0.304 41.701 42.059 -0.091 0.000 0.893 12 L HN 0.565 nan 8.230 nan 0.000 0.432 13 H N 0.431 119.501 119.070 0.001 0.000 2.371 13 H HA -0.297 4.259 4.556 0.000 0.000 0.292 13 H C 2.242 177.553 175.328 -0.028 0.000 1.066 13 H CA 2.171 58.227 56.048 0.014 0.000 1.153 13 H CB -1.439 28.366 29.762 0.071 0.000 1.375 13 H HN 0.432 nan 8.280 nan 0.000 0.558 14 L N -0.172 121.085 121.223 0.057 0.000 2.013 14 L HA -0.137 4.203 4.340 0.000 0.000 0.212 14 L C 2.823 179.613 176.870 -0.133 0.000 1.073 14 L CA 1.802 56.613 54.840 -0.049 0.000 0.753 14 L CB -1.184 40.817 42.059 -0.097 0.000 0.890 14 L HN 0.147 nan 8.230 nan 0.000 0.432 15 L N -0.255 120.846 121.223 -0.204 0.000 2.089 15 L HA -0.229 4.111 4.340 0.000 0.000 0.213 15 L C 2.555 179.343 176.870 -0.136 0.000 1.079 15 L CA 1.732 56.429 54.840 -0.239 0.000 0.758 15 L CB -0.318 41.606 42.059 -0.224 0.000 0.891 15 L HN 0.296 nan 8.230 nan 0.000 0.433 16 K N -0.429 119.927 120.400 -0.073 0.000 2.262 16 K HA -0.002 4.318 4.320 0.000 0.000 0.200 16 K C 2.024 178.608 176.600 -0.028 0.000 1.049 16 K CA 0.727 56.992 56.287 -0.036 0.000 0.979 16 K CB 0.101 32.600 32.500 -0.002 0.000 0.773 16 K HN 0.417 nan 8.250 nan 0.000 0.474 17 K N 0.578 120.963 120.400 -0.024 0.000 2.044 17 K HA -0.009 4.311 4.320 0.000 0.000 0.204 17 K C 2.045 178.620 176.600 -0.043 0.000 1.045 17 K CA 0.593 56.868 56.287 -0.020 0.000 0.951 17 K CB -0.347 32.153 32.500 -0.000 0.000 0.738 17 K HN -0.123 nan 8.250 nan 0.000 0.443 18 V N 2.101 121.974 119.914 -0.067 0.000 2.407 18 V HA -0.247 3.873 4.120 0.000 0.000 0.248 18 V C 2.209 178.264 176.094 -0.065 0.000 1.055 18 V CA 2.203 64.458 62.300 -0.075 0.000 1.049 18 V CB -0.145 31.612 31.823 -0.110 0.000 0.662 18 V HN 0.323 nan 8.190 nan 0.000 0.455 19 E N 0.248 120.405 120.200 -0.072 0.000 2.106 19 E HA -0.197 4.153 4.350 0.000 0.000 0.192 19 E C 2.266 178.845 176.600 -0.035 0.000 0.984 19 E CA 1.394 57.764 56.400 -0.051 0.000 0.806 19 E CB -0.422 29.246 29.700 -0.054 0.000 0.750 19 E HN 0.436 nan 8.360 nan 0.000 0.458 20 K N 0.310 120.691 120.400 -0.033 0.000 2.057 20 K HA -0.021 4.299 4.320 0.000 0.000 0.206 20 K C 1.922 178.506 176.600 -0.027 0.000 1.050 20 K CA 1.195 57.467 56.287 -0.025 0.000 0.935 20 K CB -0.438 32.050 32.500 -0.020 0.000 0.715 20 K HN 0.187 nan 8.250 nan 0.000 0.439 21 A N 0.886 123.686 122.820 -0.033 0.000 1.978 21 A HA -0.123 4.197 4.320 0.000 0.000 0.220 21 A C 2.365 179.928 177.584 -0.034 0.000 1.170 21 A CA 1.731 53.746 52.037 -0.037 0.000 0.636 21 A CB -0.619 18.354 19.000 -0.046 0.000 0.810 21 A HN 0.131 nan 8.150 nan 0.000 0.448 22 V N 0.972 120.868 119.914 -0.030 0.000 2.252 22 V HA -0.353 3.767 4.120 0.000 0.000 0.249 22 V C 2.601 178.682 176.094 -0.020 0.000 1.056 22 V CA 2.670 64.956 62.300 -0.024 0.000 1.022 22 V CB -1.145 30.668 31.823 -0.017 0.000 0.641 22 V HN 0.918 nan 8.190 nan 0.000 0.445 23 E N 1.872 122.061 120.200 -0.018 0.000 2.033 23 E HA -0.156 4.194 4.350 0.000 0.000 0.189 23 E C 2.142 178.731 176.600 -0.017 0.000 0.979 23 E CA 1.498 57.889 56.400 -0.016 0.000 0.802 23 E CB -0.997 28.696 29.700 -0.013 0.000 0.763 23 E HN 0.602 nan 8.360 nan 0.000 0.449 24 S N 0.214 115.903 115.700 -0.019 0.000 2.402 24 S HA 0.037 4.507 4.470 0.000 0.000 0.233 24 S C 1.278 175.863 174.600 -0.024 0.000 1.030 24 S CA 0.510 58.698 58.200 -0.020 0.000 1.003 24 S CB -1.114 62.073 63.200 -0.022 0.000 0.813 24 S HN 0.927 nan 8.310 nan 0.000 0.477 25 G N 0.427 109.211 108.800 -0.027 0.000 2.570 25 G HA2 0.064 4.024 3.960 0.000 0.000 0.686 25 G HA3 0.064 4.024 3.960 0.000 0.000 0.686 25 G C -1.735 173.140 174.900 -0.041 0.000 1.257 25 G CA -0.563 44.518 45.100 -0.031 0.000 0.846 25 G HN 0.262 nan 8.290 nan 0.000 0.627 26 D N 1.490 121.861 120.400 -0.047 0.000 2.401 26 D HA 0.454 5.094 4.640 0.000 0.000 0.254 26 D C 1.093 177.355 176.300 -0.063 0.000 1.192 26 D CA 0.899 54.861 54.000 -0.064 0.000 0.885 26 D CB 0.778 41.534 40.800 -0.073 0.000 1.147 26 D HN 0.746 nan 8.370 nan 0.000 0.478 27 K N 1.190 121.548 120.400 -0.069 0.000 1.707 27 K HA 0.323 4.643 4.320 0.000 0.000 0.288 27 K C -0.278 176.277 176.600 -0.074 0.000 0.837 27 K CA -1.015 55.235 56.287 -0.063 0.000 0.495 27 K CB 0.264 32.735 32.500 -0.048 0.000 2.907 27 K HN 0.091 nan 8.250 nan 0.000 1.026 28 K N 2.246 122.608 120.400 -0.062 0.000 2.397 28 K HA 0.166 4.486 4.320 0.000 0.000 0.265 28 K C -2.193 174.360 176.600 -0.078 0.000 0.982 28 K CA -0.840 55.408 56.287 -0.066 0.000 0.931 28 K CB -0.267 32.200 32.500 -0.055 0.000 0.943 28 K HN 0.356 nan 8.250 nan 0.000 0.501 29 P HA 0.091 nan 4.420 nan 0.000 0.274 29 P C -0.408 176.843 177.300 -0.082 0.000 1.264 29 P CA -0.292 62.756 63.100 -0.087 0.000 0.795 29 P CB 0.418 32.071 31.700 -0.079 0.000 1.064 30 L N 0.470 121.646 121.223 -0.077 0.000 2.297 30 L HA 0.382 4.722 4.340 0.000 0.000 0.277 30 L C 0.943 177.754 176.870 -0.098 0.000 1.040 30 L CA -0.818 53.979 54.840 -0.070 0.000 0.867 30 L CB 0.501 42.531 42.059 -0.048 0.000 1.244 30 L HN 0.264 nan 8.230 nan 0.000 0.433 31 R N 2.736 123.143 120.500 -0.154 0.000 2.446 31 R HA 0.265 4.605 4.340 0.000 0.000 0.325 31 R C -0.494 175.624 176.300 -0.303 0.000 0.997 31 R CA 0.481 56.393 56.100 -0.313 0.000 1.010 31 R CB 0.046 30.118 30.300 -0.379 0.000 0.946 31 R HN 0.694 nan 8.270 nan 0.000 0.422 32 T N 0.268 114.608 114.554 -0.356 0.000 2.786 32 T HA 0.293 4.643 4.350 0.000 0.000 0.316 32 T C -0.036 174.448 174.700 -0.360 0.000 1.503 32 T CA -0.903 61.041 62.100 -0.260 0.000 1.019 32 T CB 0.775 69.688 68.868 0.075 0.000 1.415 32 T HN 0.621 nan 8.240 nan 0.000 0.496 33 W N 0.707 122.073 121.300 0.109 0.000 3.008 33 W HA 0.167 4.827 4.660 0.000 0.000 0.355 33 W C 1.107 177.678 176.519 0.088 0.000 1.095 33 W CA -0.336 57.037 57.345 0.047 0.000 1.738 33 W CB 0.202 29.628 29.460 -0.057 0.000 1.091 33 W HN 0.802 nan 8.180 nan 0.000 0.574 34 S N 1.350 117.254 115.700 0.340 0.000 3.305 34 S HA -0.034 4.436 4.470 0.000 0.000 0.248 34 S C 1.456 176.136 174.600 0.133 0.000 1.288 34 S CA -0.162 58.177 58.200 0.233 0.000 1.249 34 S CB -0.734 62.588 63.200 0.203 0.000 1.116 34 S HN 0.421 nan 8.310 nan 0.000 0.465 35 R N 2.280 122.868 120.500 0.146 0.000 2.115 35 R HA -0.100 4.240 4.340 0.000 0.000 0.230 35 R C 2.007 178.377 176.300 0.116 0.000 1.111 35 R CA 1.113 57.286 56.100 0.122 0.000 0.976 35 R CB -0.624 29.749 30.300 0.122 0.000 0.870 35 R HN 0.616 nan 8.270 nan 0.000 0.445 36 R N 1.123 121.696 120.500 0.122 0.000 2.357 36 R HA 0.126 4.466 4.340 0.000 0.000 0.202 36 R C -0.067 176.293 176.300 0.099 0.000 1.047 36 R CA 0.514 56.690 56.100 0.128 0.000 1.034 36 R CB -0.074 30.325 30.300 0.164 0.000 0.875 36 R HN 0.051 nan 8.270 nan 0.000 0.473 37 S N 0.670 116.385 115.700 0.026 0.000 2.655 37 S HA 0.226 4.696 4.470 0.000 0.000 0.265 37 S C 0.017 174.650 174.600 0.057 0.000 1.240 37 S CA -0.463 57.688 58.200 -0.083 0.000 0.986 37 S CB 1.526 64.622 63.200 -0.173 0.000 0.985 37 S HN 0.223 nan 8.310 nan 0.000 0.562 38 T N 1.353 115.972 114.554 0.108 0.000 2.929 38 T HA 0.513 4.863 4.350 0.000 0.000 0.284 38 T C 0.108 174.999 174.700 0.318 0.000 1.014 38 T CA -0.525 61.701 62.100 0.211 0.000 1.051 38 T CB 0.517 69.501 68.868 0.192 0.000 1.028 38 T HN 0.370 nan 8.240 nan 0.000 0.485 39 I N 2.367 123.084 120.570 0.244 0.000 2.441 39 I HA 0.290 4.460 4.170 0.000 0.000 0.287 39 I C -0.463 175.808 176.117 0.255 0.000 1.049 39 I CA -0.250 61.184 61.300 0.225 0.000 1.381 39 I CB 0.319 38.367 38.000 0.080 0.000 1.409 39 I HN 0.419 nan 8.210 nan 0.000 0.523 40 F N 7.093 127.022 119.950 -0.034 0.000 2.497 40 F HA 0.408 4.935 4.527 0.000 0.000 0.331 40 F C -1.287 174.488 175.800 -0.043 0.000 1.060 40 F CA -2.135 55.846 58.000 -0.032 0.000 0.989 40 F CB 0.538 39.519 39.000 -0.031 0.000 1.245 40 F HN 0.307 nan 8.300 nan 0.000 0.486 41 P HA -0.155 nan 4.420 nan 0.000 0.217 41 P C 0.610 177.940 177.300 0.048 0.000 1.151 41 P CA 1.889 65.011 63.100 0.037 0.000 0.828 41 P CB -0.205 31.500 31.700 0.008 0.000 0.788 42 N N -0.224 118.528 118.700 0.087 0.000 2.443 42 N HA -0.099 4.641 4.740 0.000 0.000 0.184 42 N C 1.792 177.313 175.510 0.018 0.000 1.037 42 N CA 0.755 53.832 53.050 0.045 0.000 0.896 42 N CB -0.698 37.818 38.487 0.048 0.000 0.959 42 N HN 0.133 nan 8.380 nan 0.000 0.442 43 M N 0.371 119.991 119.600 0.034 0.000 2.419 43 M HA 0.115 4.595 4.480 0.000 0.000 0.264 43 M C 1.001 177.281 176.300 -0.034 0.000 1.082 43 M CA 0.195 55.492 55.300 -0.004 0.000 1.119 43 M CB -0.072 32.538 32.600 0.016 0.000 1.398 43 M HN 0.193 nan 8.290 nan 0.000 0.453 44 I N 1.799 122.352 120.570 -0.027 0.000 2.919 44 I HA -0.126 4.044 4.170 0.000 0.000 0.303 44 I C 1.292 177.376 176.117 -0.056 0.000 1.221 44 I CA 1.370 62.643 61.300 -0.045 0.000 1.444 44 I CB 0.455 38.435 38.000 -0.034 0.000 1.331 44 I HN 0.668 nan 8.210 nan 0.000 0.572 45 G N 5.829 114.586 108.800 -0.072 0.000 2.212 45 G HA2 -0.227 3.733 3.960 0.000 0.000 0.266 45 G HA3 -0.227 3.733 3.960 0.000 0.000 0.266 45 G C 0.200 175.013 174.900 -0.146 0.000 0.978 45 G CA 0.148 45.190 45.100 -0.097 0.000 0.632 45 G HN 0.440 nan 8.290 nan 0.000 0.537 46 L N 0.822 121.965 121.223 -0.133 0.000 2.431 46 L HA 0.661 5.001 4.340 0.000 0.000 0.260 46 L C 0.836 177.587 176.870 -0.198 0.000 1.098 46 L CA 0.250 55.004 54.840 -0.144 0.000 0.800 46 L CB 0.925 42.927 42.059 -0.096 0.000 1.210 46 L HN 0.187 nan 8.230 nan 0.000 0.465 47 T N 1.629 116.074 114.554 -0.180 0.000 2.829 47 T HA 0.753 5.103 4.350 0.000 0.000 0.280 47 T C -0.191 174.444 174.700 -0.108 0.000 0.999 47 T CA -0.340 61.649 62.100 -0.185 0.000 0.983 47 T CB 1.785 70.534 68.868 -0.197 0.000 0.968 47 T HN 0.302 nan 8.240 nan 0.000 0.446 48 I N 1.538 122.063 120.570 -0.074 0.000 2.548 48 I HA 0.497 4.667 4.170 0.000 0.000 0.287 48 I C 0.008 176.108 176.117 -0.028 0.000 1.103 48 I CA -1.246 60.025 61.300 -0.049 0.000 1.049 48 I CB 1.836 39.816 38.000 -0.033 0.000 1.232 48 I HN 0.756 nan 8.210 nan 0.000 0.429 49 A N 6.727 129.517 122.820 -0.050 0.000 2.666 49 A HA 0.493 4.813 4.320 0.000 0.000 0.301 49 A C -0.070 177.536 177.584 0.037 0.000 1.470 49 A CA -0.219 51.801 52.037 -0.028 0.000 1.159 49 A CB -0.427 18.487 19.000 -0.144 0.000 1.116 49 A HN 0.470 nan 8.150 nan 0.000 0.548 50 V N 5.139 125.072 119.914 0.030 0.000 2.408 50 V HA 0.086 4.206 4.120 0.000 0.000 0.267 50 V C 0.872 176.904 176.094 -0.103 0.000 1.047 50 V CA -0.543 61.749 62.300 -0.013 0.000 0.937 50 V CB 0.429 32.270 31.823 0.030 0.000 0.999 50 V HN 0.875 nan 8.190 nan 0.000 0.472 51 H N 6.290 125.052 119.070 -0.513 0.000 2.707 51 H HA 0.134 4.691 4.556 0.000 0.000 0.359 51 H C 0.603 175.783 175.328 -0.246 0.000 1.113 51 H CA 0.745 56.359 56.048 -0.723 0.000 1.422 51 H CB 1.271 30.256 29.762 -1.295 0.000 1.443 51 H HN 0.827 nan 8.280 nan 0.000 0.591 52 N N 2.184 120.583 118.700 -0.500 0.000 2.594 52 N HA 0.082 4.822 4.740 0.000 0.000 0.237 52 N C 1.033 176.486 175.510 -0.094 0.000 1.057 52 N CA 0.710 53.664 53.050 -0.161 0.000 0.883 52 N CB 0.734 39.137 38.487 -0.139 0.000 1.538 52 N HN 0.604 nan 8.380 nan 0.000 0.451 53 G N 0.353 108.937 108.800 -0.361 0.000 4.120 53 G HA2 0.140 4.100 3.960 0.000 0.000 0.209 53 G HA3 0.140 4.100 3.960 0.000 0.000 0.209 53 G C 1.293 176.178 174.900 -0.025 0.000 1.430 53 G CA 0.051 45.150 45.100 -0.002 0.000 0.975 53 G HN 0.213 nan 8.290 nan 0.000 0.525 54 R N -0.210 120.197 120.500 -0.155 0.000 2.051 54 R HA 0.412 4.752 4.340 0.000 0.000 0.218 54 R C 0.671 176.937 176.300 -0.056 0.000 1.188 54 R CA 0.733 56.812 56.100 -0.035 0.000 0.992 54 R CB -0.161 30.125 30.300 -0.024 0.000 0.883 54 R HN 0.255 nan 8.270 nan 0.000 0.444 55 Q N 0.158 119.846 119.800 -0.186 0.000 2.668 55 Q HA 0.334 4.674 4.340 0.000 0.000 0.298 55 Q C -0.763 175.099 176.000 -0.230 0.000 1.071 55 Q CA -0.776 54.995 55.803 -0.054 0.000 0.789 55 Q CB 0.872 29.635 28.738 0.042 0.000 1.497 55 Q HN 0.172 nan 8.270 nan 0.000 0.460 56 H N -0.378 118.596 119.070 -0.160 0.000 2.509 56 H HA 0.586 5.142 4.556 0.000 0.000 0.360 56 H C 0.041 175.303 175.328 -0.111 0.000 1.398 56 H CA -0.505 55.443 56.048 -0.167 0.000 1.429 56 H CB 0.760 30.414 29.762 -0.179 0.000 1.611 56 H HN 0.398 nan 8.280 nan 0.000 0.606 57 V N -1.797 118.149 119.914 0.052 0.000 3.012 57 V HA 0.525 4.645 4.120 0.000 0.000 0.307 57 V C -2.877 173.251 176.094 0.057 0.000 1.166 57 V CA -2.335 59.988 62.300 0.038 0.000 0.974 57 V CB 2.341 34.177 31.823 0.022 0.000 1.040 57 V HN 0.641 nan 8.190 nan 0.000 0.428 58 P HA 0.462 nan 4.420 nan 0.000 0.274 58 P C -0.707 176.689 177.300 0.159 0.000 1.246 58 P CA -0.051 63.115 63.100 0.110 0.000 0.795 58 P CB 1.664 33.464 31.700 0.165 0.000 1.006 59 V N -2.041 117.975 119.914 0.170 0.000 2.851 59 V HA 0.517 4.637 4.120 0.000 0.000 0.307 59 V C -1.250 174.977 176.094 0.221 0.000 1.129 59 V CA -0.803 61.613 62.300 0.194 0.000 0.932 59 V CB 1.705 33.565 31.823 0.061 0.000 1.024 59 V HN 0.170 nan 8.190 nan 0.000 0.426 60 F N 3.458 123.359 119.950 -0.081 0.000 2.318 60 F HA 0.514 5.041 4.527 0.000 0.000 0.356 60 F C 0.576 176.297 175.800 -0.132 0.000 1.109 60 F CA -1.177 56.773 58.000 -0.084 0.000 1.234 60 F CB 1.250 40.215 39.000 -0.059 0.000 1.545 60 F HN 0.446 nan 8.300 nan 0.000 0.534 61 V N 2.520 122.408 119.914 -0.045 0.000 2.479 61 V HA -0.049 4.071 4.120 0.000 0.000 0.284 61 V C 0.724 176.773 176.094 -0.075 0.000 0.981 61 V CA 0.422 62.658 62.300 -0.107 0.000 1.139 61 V CB -1.152 30.615 31.823 -0.093 0.000 0.947 61 V HN 0.632 nan 8.190 nan 0.000 0.468 62 T N 3.040 117.533 114.554 -0.101 0.000 2.923 62 T HA 0.225 4.575 4.350 0.000 0.000 0.281 62 T C 0.940 175.591 174.700 -0.081 0.000 0.995 62 T CA -0.309 61.753 62.100 -0.063 0.000 0.985 62 T CB 1.566 70.407 68.868 -0.046 0.000 1.114 62 T HN 0.699 nan 8.240 nan 0.000 0.548 63 D N 1.006 121.372 120.400 -0.055 0.000 2.157 63 D HA -0.172 4.469 4.640 0.000 0.000 0.197 63 D C 1.906 178.156 176.300 -0.083 0.000 0.995 63 D CA 1.969 55.936 54.000 -0.056 0.000 0.860 63 D CB -0.219 40.560 40.800 -0.035 0.000 1.016 63 D HN 0.674 nan 8.370 nan 0.000 0.452 64 E N 0.368 120.522 120.200 -0.078 0.000 2.187 64 E HA -0.214 4.136 4.350 0.000 0.000 0.199 64 E C 1.445 177.914 176.600 -0.218 0.000 1.004 64 E CA 0.672 57.008 56.400 -0.106 0.000 0.813 64 E CB -0.889 28.776 29.700 -0.059 0.000 0.736 64 E HN 0.418 nan 8.360 nan 0.000 0.468 65 M N 1.829 121.298 119.600 -0.219 0.000 3.445 65 M HA 0.112 4.592 4.480 0.000 0.000 0.224 65 M C -0.281 175.857 176.300 -0.270 0.000 1.551 65 M CA -0.009 55.088 55.300 -0.338 0.000 1.671 65 M CB -0.129 32.209 32.600 -0.437 0.000 1.159 65 M HN 0.156 nan 8.290 nan 0.000 0.547 66 V N -0.119 119.654 119.914 -0.234 0.000 4.178 66 V HA 0.386 4.506 4.120 0.000 0.000 0.173 66 V C 1.806 177.877 176.094 -0.038 0.000 1.265 66 V CA 0.730 62.963 62.300 -0.111 0.000 1.269 66 V CB -1.215 30.545 31.823 -0.105 0.000 1.466 66 V HN 0.477 nan 8.190 nan 0.000 0.573 67 G N 0.307 109.086 108.800 -0.035 0.000 2.568 67 G HA2 -0.142 3.818 3.960 0.000 0.000 0.220 67 G HA3 -0.142 3.818 3.960 0.000 0.000 0.220 67 G C 0.630 175.674 174.900 0.242 0.000 1.104 67 G CA 1.021 46.158 45.100 0.062 0.000 0.738 67 G HN 0.773 nan 8.290 nan 0.000 0.574 68 H N -0.370 118.775 119.070 0.126 0.000 2.544 68 H HA 0.276 4.832 4.556 0.000 0.000 0.365 68 H C 0.051 175.508 175.328 0.215 0.000 1.268 68 H CA -0.888 55.281 56.048 0.202 0.000 1.400 68 H CB 0.786 30.797 29.762 0.413 0.000 1.538 68 H HN -0.095 nan 8.280 nan 0.000 0.597 69 K N 1.768 122.356 120.400 0.314 0.000 2.249 69 K HA -0.013 4.307 4.320 0.000 0.000 0.280 69 K C 0.853 177.649 176.600 0.326 0.000 1.033 69 K CA -0.213 56.215 56.287 0.236 0.000 0.946 69 K CB 1.491 34.075 32.500 0.139 0.000 1.005 69 K HN 0.372 nan 8.250 nan 0.000 0.469 70 L N 3.422 124.797 121.223 0.254 0.000 2.261 70 L HA -0.112 4.228 4.340 0.000 0.000 0.216 70 L C 1.654 178.684 176.870 0.267 0.000 1.114 70 L CA 2.093 57.085 54.840 0.253 0.000 0.777 70 L CB -0.496 41.646 42.059 0.139 0.000 0.910 70 L HN 0.862 nan 8.230 nan 0.000 0.440 71 G N -0.469 108.448 108.800 0.195 0.000 2.408 71 G HA2 -0.226 3.734 3.960 0.000 0.000 0.215 71 G HA3 -0.226 3.734 3.960 0.000 0.000 0.215 71 G C 1.272 176.228 174.900 0.094 0.000 1.156 71 G CA 0.515 45.697 45.100 0.137 0.000 0.793 71 G HN 0.696 nan 8.290 nan 0.000 0.535 72 E N -0.316 119.903 120.200 0.032 0.000 2.401 72 E HA -0.070 4.280 4.350 0.000 0.000 0.199 72 E C 0.319 176.728 176.600 -0.317 0.000 1.023 72 E CA 0.349 56.641 56.400 -0.180 0.000 0.859 72 E CB -0.354 29.150 29.700 -0.328 0.000 0.780 72 E HN 0.450 nan 8.360 nan 0.000 0.523 73 F N 1.521 121.508 119.950 0.061 0.000 2.883 73 F HA 0.499 5.026 4.527 0.000 0.000 0.312 73 F C 0.048 175.872 175.800 0.040 0.000 1.246 73 F CA -0.401 57.633 58.000 0.057 0.000 1.238 73 F CB 1.222 40.266 39.000 0.073 0.000 1.195 73 F HN 0.060 nan 8.300 nan 0.000 0.526 74 A N 1.495 124.382 122.820 0.113 0.000 2.480 74 A HA 0.382 4.702 4.320 0.000 0.000 0.302 74 A C -2.812 174.790 177.584 0.029 0.000 1.151 74 A CA -1.026 51.056 52.037 0.074 0.000 0.907 74 A CB 0.110 19.154 19.000 0.074 0.000 1.487 74 A HN 0.046 nan 8.150 nan 0.000 0.396 75 P HA 0.246 nan 4.420 nan 0.000 0.267 75 P C 0.378 177.681 177.300 0.005 0.000 1.200 75 P CA 0.421 63.525 63.100 0.008 0.000 0.772 75 P CB 1.168 32.875 31.700 0.011 0.000 0.855 76 T N 0.679 115.237 114.554 0.007 0.000 3.085 76 T HA 0.056 4.406 4.350 0.000 0.000 0.241 76 T C 0.927 175.635 174.700 0.014 0.000 0.988 76 T CA 0.016 62.121 62.100 0.007 0.000 1.117 76 T CB -0.028 68.853 68.868 0.020 0.000 0.978 76 T HN 0.496 nan 8.240 nan 0.000 0.454 77 R N 1.990 122.503 120.500 0.021 0.000 2.679 77 R HA 0.480 4.820 4.340 0.000 0.000 0.269 77 R C -0.907 175.423 176.300 0.050 0.000 1.076 77 R CA 0.040 56.160 56.100 0.033 0.000 1.160 77 R CB -0.256 30.061 30.300 0.029 0.000 1.054 77 R HN -0.042 nan 8.270 nan 0.000 0.507 78 T N 2.133 116.726 114.554 0.065 0.000 2.833 78 T HA 0.204 4.554 4.350 0.000 0.000 0.297 78 T C -1.586 173.196 174.700 0.135 0.000 1.015 78 T CA -0.475 61.669 62.100 0.074 0.000 0.963 78 T CB 0.300 69.192 68.868 0.040 0.000 0.955 78 T HN 0.501 nan 8.240 nan 0.000 0.449 79 Y N 5.061 125.359 120.300 -0.004 0.000 2.328 79 Y HA 0.578 5.128 4.550 0.000 0.000 0.333 79 Y C 0.455 176.353 175.900 -0.004 0.000 0.958 79 Y CA -1.025 57.072 58.100 -0.004 0.000 1.167 79 Y CB 0.428 38.886 38.460 -0.005 0.000 1.151 79 Y HN 0.609 nan 8.280 nan 0.000 0.470 80 R N 0.000 120.224 120.500 -0.461 0.000 2.786 80 R HA 0.000 4.340 4.340 0.000 0.000 0.208 80 R CA 0.000 55.823 56.100 -0.462 0.000 0.921 80 R CB 0.000 29.816 30.300 -0.807 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535