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 3ofo_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 0.000 176.285 176.300 -0.025 0.000 0.893 2 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 2 R CB 0.000 30.271 30.300 -0.048 0.000 0.687 3 S N 0.162 115.851 115.700 -0.019 0.000 5.444 3 S HA 0.185 4.655 4.470 0.000 0.000 0.141 3 S C 0.801 175.400 174.600 -0.003 0.000 1.258 3 S CA -0.004 58.188 58.200 -0.013 0.000 1.126 3 S CB -0.404 62.787 63.200 -0.016 0.000 2.053 3 S HN -0.017 nan 8.310 nan 0.000 0.692 4 L N 2.434 123.662 121.223 0.009 0.000 2.149 4 L HA -0.297 4.043 4.340 0.000 0.000 0.223 4 L C 1.351 178.235 176.870 0.023 0.000 1.089 4 L CA 2.445 57.301 54.840 0.026 0.000 0.800 4 L CB -1.062 41.033 42.059 0.061 0.000 0.897 4 L HN 0.585 nan 8.230 nan 0.000 0.443 5 K N -2.608 117.801 120.400 0.016 0.000 6.001 5 K HA -0.245 4.075 4.320 0.000 0.000 0.277 5 K C 0.353 176.964 176.600 0.020 0.000 0.834 5 K CA 1.639 57.934 56.287 0.013 0.000 0.935 5 K CB -1.306 31.200 32.500 0.010 0.000 0.754 5 K HN -0.033 nan 8.250 nan 0.000 0.818 6 K N 2.561 122.976 120.400 0.025 0.000 2.150 6 K HA 0.313 4.633 4.320 0.000 0.000 0.261 6 K C -0.054 176.575 176.600 0.049 0.000 1.127 6 K CA 0.991 57.297 56.287 0.030 0.000 0.989 6 K CB 0.374 32.889 32.500 0.026 0.000 1.475 6 K HN 0.712 nan 8.250 nan 0.000 0.391 7 G N 4.299 113.131 108.800 0.054 0.000 3.269 7 G HA2 -0.141 3.819 3.960 0.000 0.000 0.668 7 G HA3 -0.141 3.819 3.960 0.000 0.000 0.668 7 G C -2.470 172.500 174.900 0.118 0.000 1.100 7 G CA -1.174 43.974 45.100 0.080 0.000 0.940 7 G HN 0.277 nan 8.290 nan 0.000 0.438 8 P HA 0.499 nan 4.420 nan 0.000 0.273 8 P C -0.228 177.221 177.300 0.248 0.000 1.252 8 P CA -0.097 63.103 63.100 0.166 0.000 0.809 8 P CB 0.303 32.093 31.700 0.151 0.000 1.017 9 F N 0.539 120.546 119.950 0.095 0.000 2.578 9 F HA 0.664 5.191 4.527 0.000 0.000 0.311 9 F C -0.976 174.859 175.800 0.058 0.000 1.094 9 F CA -0.799 57.240 58.000 0.065 0.000 0.923 9 F CB 1.177 40.199 39.000 0.036 0.000 1.230 9 F HN 0.216 nan 8.300 nan 0.000 0.450 10 I N 1.908 122.040 120.570 -0.729 0.000 2.775 10 I HA 0.443 4.613 4.170 0.000 0.000 0.295 10 I C -1.357 174.312 176.117 -0.747 0.000 1.287 10 I CA -0.860 60.173 61.300 -0.446 0.000 1.029 10 I CB 1.941 39.788 38.000 -0.255 0.000 1.282 10 I HN 0.328 nan 8.210 nan 0.000 0.426 11 D N 4.397 124.593 120.400 -0.340 0.000 2.419 11 D HA 0.156 4.796 4.640 0.000 0.000 0.236 11 D C 1.103 177.110 176.300 -0.489 0.000 1.165 11 D CA 0.154 53.923 54.000 -0.384 0.000 0.882 11 D CB 1.682 42.231 40.800 -0.418 0.000 1.201 11 D HN 0.593 nan 8.370 nan 0.000 0.443 12 L N 1.600 122.552 121.223 -0.453 0.000 2.023 12 L HA -0.172 4.168 4.340 0.000 0.000 0.205 12 L C 2.320 179.045 176.870 -0.243 0.000 1.073 12 L CA 0.844 55.507 54.840 -0.294 0.000 0.745 12 L CB -0.601 41.368 42.059 -0.150 0.000 0.900 12 L HN 0.590 nan 8.230 nan 0.000 0.435 13 H N -0.294 118.771 119.070 -0.008 0.000 2.539 13 H HA -0.190 4.366 4.556 0.000 0.000 0.292 13 H C 1.957 177.296 175.328 0.017 0.000 1.069 13 H CA 1.375 57.433 56.048 0.016 0.000 1.244 13 H CB -0.157 29.635 29.762 0.051 0.000 1.365 13 H HN 0.343 nan 8.280 nan 0.000 0.575 14 L N 0.208 121.384 121.223 -0.078 0.000 2.388 14 L HA 0.101 4.441 4.340 0.000 0.000 0.209 14 L C 2.158 178.978 176.870 -0.083 0.000 1.061 14 L CA 0.519 55.350 54.840 -0.016 0.000 0.834 14 L CB -0.485 41.565 42.059 -0.016 0.000 1.029 14 L HN 0.138 nan 8.230 nan 0.000 0.473 15 L N 0.206 121.331 121.223 -0.163 0.000 2.187 15 L HA -0.153 4.187 4.340 0.000 0.000 0.213 15 L C 2.264 179.058 176.870 -0.127 0.000 1.100 15 L CA 1.788 56.513 54.840 -0.192 0.000 0.765 15 L CB -0.785 41.114 42.059 -0.266 0.000 0.904 15 L HN 0.298 nan 8.230 nan 0.000 0.437 16 K N -0.742 119.609 120.400 -0.082 0.000 2.217 16 K HA -0.096 4.224 4.320 0.000 0.000 0.202 16 K C 1.818 178.399 176.600 -0.030 0.000 1.051 16 K CA 0.946 57.206 56.287 -0.045 0.000 0.952 16 K CB 0.005 32.496 32.500 -0.014 0.000 0.736 16 K HN 0.337 nan 8.250 nan 0.000 0.453 17 K N 0.342 120.729 120.400 -0.022 0.000 2.486 17 K HA 0.003 4.323 4.320 0.000 0.000 0.194 17 K C 1.504 178.081 176.600 -0.038 0.000 1.033 17 K CA 0.398 56.675 56.287 -0.017 0.000 1.004 17 K CB 0.458 32.961 32.500 0.004 0.000 0.798 17 K HN -0.059 nan 8.250 nan 0.000 0.495 18 V N 0.942 120.821 119.914 -0.058 0.000 3.125 18 V HA -0.058 4.062 4.120 0.000 0.000 0.249 18 V C 1.674 177.733 176.094 -0.058 0.000 1.113 18 V CA 1.150 63.411 62.300 -0.066 0.000 1.106 18 V CB 0.206 31.972 31.823 -0.095 0.000 0.768 18 V HN 0.176 nan 8.190 nan 0.000 0.468 19 E N 0.094 120.258 120.200 -0.059 0.000 2.127 19 E HA -0.029 4.321 4.350 0.000 0.000 0.191 19 E C 1.997 178.577 176.600 -0.034 0.000 0.964 19 E CA 0.395 56.767 56.400 -0.047 0.000 0.832 19 E CB -0.128 29.540 29.700 -0.053 0.000 0.790 19 E HN 0.393 nan 8.360 nan 0.000 0.465 20 K N 1.031 121.412 120.400 -0.031 0.000 2.280 20 K HA 0.007 4.327 4.320 0.000 0.000 0.202 20 K C 0.830 177.415 176.600 -0.024 0.000 1.047 20 K CA 0.826 57.099 56.287 -0.023 0.000 0.942 20 K CB 0.081 32.571 32.500 -0.017 0.000 0.739 20 K HN -0.024 nan 8.250 nan 0.000 0.457 21 A N 1.143 123.944 122.820 -0.030 0.000 3.105 21 A HA 0.270 4.590 4.320 0.000 0.000 0.272 21 A C 0.572 178.136 177.584 -0.033 0.000 1.466 21 A CA -0.313 51.703 52.037 -0.034 0.000 1.101 21 A CB 0.244 19.218 19.000 -0.044 0.000 1.065 21 A HN 0.119 nan 8.150 nan 0.000 0.643 22 V N -1.299 118.600 119.914 -0.026 0.000 4.138 22 V HA 0.073 4.193 4.120 0.000 0.000 0.171 22 V C 1.732 177.816 176.094 -0.017 0.000 1.315 22 V CA 0.856 63.143 62.300 -0.022 0.000 1.238 22 V CB 0.287 32.098 31.823 -0.019 0.000 1.358 22 V HN 0.570 nan 8.190 nan 0.000 0.587 23 E N 0.719 120.911 120.200 -0.015 0.000 2.526 23 E HA 0.012 4.362 4.350 0.000 0.000 0.198 23 E C 0.991 177.584 176.600 -0.011 0.000 1.091 23 E CA 0.866 57.260 56.400 -0.011 0.000 0.880 23 E CB 0.013 29.707 29.700 -0.010 0.000 0.873 23 E HN 0.433 nan 8.360 nan 0.000 0.527 24 S N -0.398 115.294 115.700 -0.014 0.000 2.952 24 S HA 0.460 4.930 4.470 0.000 0.000 0.251 24 S C 0.097 174.687 174.600 -0.016 0.000 1.021 24 S CA -0.103 58.089 58.200 -0.013 0.000 1.067 24 S CB 0.754 63.946 63.200 -0.013 0.000 1.002 24 S HN 0.531 nan 8.310 nan 0.000 0.574 25 G N 3.223 112.013 108.800 -0.017 0.000 2.915 25 G HA2 -0.225 3.735 3.960 0.000 0.000 0.337 25 G HA3 -0.225 3.735 3.960 0.000 0.000 0.337 25 G C -0.203 174.681 174.900 -0.027 0.000 1.477 25 G CA -0.042 45.046 45.100 -0.020 0.000 0.916 25 G HN 0.447 nan 8.290 nan 0.000 0.550 26 D N 0.303 120.683 120.400 -0.034 0.000 2.233 26 D HA 0.525 5.165 4.640 0.000 0.000 0.281 26 D C 1.051 177.328 176.300 -0.038 0.000 1.175 26 D CA 1.057 55.030 54.000 -0.046 0.000 1.034 26 D CB 0.374 41.135 40.800 -0.065 0.000 1.133 26 D HN 1.209 nan 8.370 nan 0.000 0.519 27 K N -2.138 118.236 120.400 -0.043 0.000 3.849 27 K HA 0.182 4.502 4.320 0.000 0.000 0.545 27 K C -0.472 176.107 176.600 -0.035 0.000 0.666 27 K CA -0.788 55.480 56.287 -0.033 0.000 0.752 27 K CB 0.154 32.636 32.500 -0.030 0.000 1.754 27 K HN 0.222 nan 8.250 nan 0.000 0.769 28 K N 1.506 121.885 120.400 -0.036 0.000 2.240 28 K HA 0.418 4.738 4.320 0.000 0.000 0.237 28 K C -2.485 174.083 176.600 -0.053 0.000 1.027 28 K CA -2.121 54.144 56.287 -0.036 0.000 0.937 28 K CB 0.755 33.237 32.500 -0.031 0.000 1.171 28 K HN 0.332 nan 8.250 nan 0.000 0.479 29 P HA -0.008 nan 4.420 nan 0.000 0.260 29 P C -0.499 176.751 177.300 -0.083 0.000 1.207 29 P CA -0.087 62.974 63.100 -0.065 0.000 0.780 29 P CB 0.098 31.768 31.700 -0.049 0.000 0.789 30 L N 4.237 125.412 121.223 -0.080 0.000 2.453 30 L HA 0.066 4.407 4.340 0.000 0.000 0.274 30 L C 1.525 178.321 176.870 -0.124 0.000 1.270 30 L CA 0.967 55.758 54.840 -0.081 0.000 0.822 30 L CB -0.529 41.496 42.059 -0.057 0.000 1.091 30 L HN 0.365 nan 8.230 nan 0.000 0.546 31 R N -0.503 119.907 120.500 -0.150 0.000 2.483 31 R HA 0.585 4.925 4.340 0.000 0.000 0.303 31 R C -1.176 175.000 176.300 -0.206 0.000 0.987 31 R CA -0.412 55.515 56.100 -0.288 0.000 0.881 31 R CB 1.667 31.626 30.300 -0.568 0.000 1.177 31 R HN 0.837 nan 8.270 nan 0.000 0.451 32 T N -1.788 112.664 114.554 -0.171 0.000 2.903 32 T HA 0.406 4.756 4.350 0.000 0.000 0.299 32 T C 0.309 174.920 174.700 -0.149 0.000 1.093 32 T CA -0.822 61.261 62.100 -0.028 0.000 1.002 32 T CB 1.415 70.352 68.868 0.115 0.000 1.127 32 T HN 0.602 nan 8.240 nan 0.000 0.488 33 W N 0.339 121.749 121.300 0.182 0.000 3.127 33 W HA 0.229 4.889 4.660 0.000 0.000 0.344 33 W C 1.456 178.043 176.519 0.112 0.000 1.151 33 W CA -0.560 56.846 57.345 0.102 0.000 1.765 33 W CB 0.382 29.840 29.460 -0.003 0.000 1.085 33 W HN 0.672 nan 8.180 nan 0.000 0.596 34 S N 1.921 117.827 115.700 0.343 0.000 3.844 34 S HA 0.014 4.484 4.470 0.000 0.000 0.193 34 S C 1.408 176.121 174.600 0.189 0.000 1.255 34 S CA 0.045 58.405 58.200 0.266 0.000 1.028 34 S CB -0.486 62.851 63.200 0.228 0.000 1.436 34 S HN 0.196 nan 8.310 nan 0.000 0.442 35 R N 0.890 121.495 120.500 0.174 0.000 2.249 35 R HA -0.069 4.271 4.340 0.000 0.000 0.230 35 R C 1.860 178.238 176.300 0.130 0.000 1.121 35 R CA 1.153 57.335 56.100 0.137 0.000 0.997 35 R CB -0.194 30.176 30.300 0.117 0.000 0.867 35 R HN 0.533 nan 8.270 nan 0.000 0.465 36 R N 0.222 120.811 120.500 0.148 0.000 2.297 36 R HA 0.138 4.478 4.340 0.000 0.000 0.197 36 R C 0.278 176.698 176.300 0.199 0.000 0.943 36 R CA 0.064 56.252 56.100 0.146 0.000 1.038 36 R CB 0.367 30.746 30.300 0.132 0.000 0.957 36 R HN -0.057 nan 8.270 nan 0.000 0.484 37 S N 1.318 117.132 115.700 0.190 0.000 2.528 37 S HA 0.107 4.577 4.470 0.000 0.000 0.277 37 S C 0.045 174.748 174.600 0.171 0.000 1.297 37 S CA -0.092 58.212 58.200 0.173 0.000 1.052 37 S CB 1.462 64.713 63.200 0.086 0.000 0.917 37 S HN 0.058 nan 8.310 nan 0.000 0.492 38 T N 4.569 119.237 114.554 0.190 0.000 2.723 38 T HA 0.298 4.648 4.350 0.000 0.000 0.297 38 T C 0.641 175.495 174.700 0.256 0.000 0.925 38 T CA -0.305 61.916 62.100 0.202 0.000 1.030 38 T CB -0.194 68.784 68.868 0.183 0.000 0.905 38 T HN 0.428 nan 8.240 nan 0.000 0.502 39 I N 3.777 124.489 120.570 0.237 0.000 2.826 39 I HA -0.004 4.166 4.170 0.000 0.000 0.295 39 I C 0.305 176.610 176.117 0.314 0.000 1.213 39 I CA 0.263 61.707 61.300 0.240 0.000 1.436 39 I CB 0.142 38.256 38.000 0.190 0.000 1.348 39 I HN 0.427 nan 8.210 nan 0.000 0.570 40 F N 7.882 127.844 119.950 0.020 0.000 2.378 40 F HA 0.315 4.842 4.527 0.000 0.000 0.325 40 F C -1.246 174.559 175.800 0.008 0.000 1.097 40 F CA -2.072 55.934 58.000 0.009 0.000 1.079 40 F CB 0.312 39.306 39.000 -0.009 0.000 1.240 40 F HN 0.300 nan 8.300 nan 0.000 0.519 41 P HA -0.178 nan 4.420 nan 0.000 0.218 41 P C 0.541 177.895 177.300 0.091 0.000 1.148 41 P CA 1.575 64.711 63.100 0.061 0.000 0.822 41 P CB -0.198 31.509 31.700 0.011 0.000 0.784 42 N N -1.463 117.332 118.700 0.158 0.000 2.601 42 N HA -0.035 4.705 4.740 0.000 0.000 0.201 42 N C 1.111 176.657 175.510 0.060 0.000 1.355 42 N CA 0.363 53.478 53.050 0.108 0.000 0.880 42 N CB -0.537 38.030 38.487 0.133 0.000 1.071 42 N HN 0.162 nan 8.380 nan 0.000 0.454 43 M N -0.317 119.317 119.600 0.056 0.000 2.470 43 M HA 0.244 4.724 4.480 0.000 0.000 0.262 43 M C 0.020 176.304 176.300 -0.028 0.000 1.211 43 M CA -0.321 54.983 55.300 0.008 0.000 1.125 43 M CB 0.602 33.216 32.600 0.024 0.000 1.480 43 M HN 0.094 nan 8.290 nan 0.000 0.541 44 I N 2.560 123.125 120.570 -0.009 0.000 3.085 44 I HA -0.126 4.044 4.170 0.000 0.000 0.302 44 I C 1.069 177.155 176.117 -0.052 0.000 1.234 44 I CA 1.115 62.400 61.300 -0.024 0.000 1.396 44 I CB -0.843 37.158 38.000 0.001 0.000 1.385 44 I HN 0.700 nan 8.210 nan 0.000 0.533 45 G N 4.697 113.431 108.800 -0.110 0.000 2.143 45 G HA2 -0.157 3.803 3.960 0.000 0.000 0.175 45 G HA3 -0.157 3.803 3.960 0.000 0.000 0.175 45 G C -0.156 174.567 174.900 -0.295 0.000 1.004 45 G CA -0.554 44.445 45.100 -0.168 0.000 0.671 45 G HN 0.478 nan 8.290 nan 0.000 0.512 46 L N -0.707 120.330 121.223 -0.310 0.000 2.585 46 L HA 0.847 5.187 4.340 0.000 0.000 0.260 46 L C 1.611 178.227 176.870 -0.424 0.000 1.085 46 L CA -0.086 54.575 54.840 -0.298 0.000 0.913 46 L CB 1.570 43.529 42.059 -0.166 0.000 1.638 46 L HN 0.277 nan 8.230 nan 0.000 0.531 47 T N -2.868 111.520 114.554 -0.275 0.000 3.403 47 T HA 0.254 4.604 4.350 0.000 0.000 0.308 47 T C -0.012 174.618 174.700 -0.117 0.000 0.952 47 T CA -0.459 61.501 62.100 -0.233 0.000 0.970 47 T CB -0.605 68.142 68.868 -0.201 0.000 1.189 47 T HN 0.271 nan 8.240 nan 0.000 0.528 48 I N 1.612 122.124 120.570 -0.097 0.000 3.252 48 I HA 0.304 4.474 4.170 0.000 0.000 0.331 48 I C 0.663 176.762 176.117 -0.030 0.000 1.237 48 I CA -0.796 60.472 61.300 -0.052 0.000 1.436 48 I CB -1.269 36.715 38.000 -0.027 0.000 1.338 48 I HN 0.372 nan 8.210 nan 0.000 0.512 49 A N 6.344 129.144 122.820 -0.033 0.000 2.302 49 A HA 0.633 4.953 4.320 0.000 0.000 0.295 49 A C -0.064 177.540 177.584 0.034 0.000 1.235 49 A CA -0.531 51.506 52.037 -0.000 0.000 0.876 49 A CB 0.413 19.395 19.000 -0.028 0.000 1.133 49 A HN 0.680 nan 8.150 nan 0.000 0.533 50 V N 4.282 124.210 119.914 0.023 0.000 2.347 50 V HA 0.138 4.258 4.120 0.000 0.000 0.280 50 V C 0.322 176.348 176.094 -0.113 0.000 1.021 50 V CA -0.409 61.884 62.300 -0.011 0.000 0.847 50 V CB 0.898 32.755 31.823 0.057 0.000 0.990 50 V HN 1.023 nan 8.190 nan 0.000 0.444 51 H N 4.941 123.750 119.070 -0.435 0.000 2.964 51 H HA 0.057 4.613 4.556 0.000 0.000 0.328 51 H C 1.076 176.303 175.328 -0.167 0.000 1.030 51 H CA 0.502 56.226 56.048 -0.540 0.000 1.445 51 H CB 0.732 30.072 29.762 -0.704 0.000 1.449 51 H HN 0.794 nan 8.280 nan 0.000 0.581 52 N N 2.854 121.516 118.700 -0.063 0.000 2.171 52 N HA 0.178 4.918 4.740 0.000 0.000 0.212 52 N C 0.996 176.596 175.510 0.151 0.000 1.184 52 N CA 0.402 53.492 53.050 0.066 0.000 0.888 52 N CB 1.335 39.822 38.487 0.000 0.000 1.038 52 N HN 0.769 nan 8.380 nan 0.000 0.517 53 G N 1.193 110.184 108.800 0.318 0.000 3.638 53 G HA2 -0.250 3.710 3.960 0.000 0.000 0.196 53 G HA3 -0.250 3.710 3.960 0.000 0.000 0.196 53 G C 1.157 176.228 174.900 0.284 0.000 1.315 53 G CA 0.148 45.445 45.100 0.328 0.000 0.944 53 G HN 0.401 nan 8.290 nan 0.000 0.434 54 R N -0.745 119.727 120.500 -0.048 0.000 2.142 54 R HA 0.590 4.930 4.340 0.000 0.000 0.204 54 R C 1.182 177.323 176.300 -0.265 0.000 1.059 54 R CA 0.639 56.698 56.100 -0.069 0.000 1.055 54 R CB 0.008 30.296 30.300 -0.021 0.000 0.976 54 R HN 0.347 nan 8.270 nan 0.000 0.483 55 Q N 0.289 119.834 119.800 -0.424 0.000 2.683 55 Q HA 0.304 4.644 4.340 0.000 0.000 0.302 55 Q C -1.379 174.320 176.000 -0.502 0.000 1.042 55 Q CA -1.003 54.610 55.803 -0.316 0.000 0.773 55 Q CB 1.926 30.602 28.738 -0.103 0.000 1.508 55 Q HN 0.254 nan 8.270 nan 0.000 0.459 56 H N -0.155 118.763 119.070 -0.254 0.000 2.623 56 H HA 0.373 4.929 4.556 0.000 0.000 0.299 56 H C -0.291 174.966 175.328 -0.118 0.000 1.052 56 H CA -0.455 55.465 56.048 -0.213 0.000 1.231 56 H CB 0.672 30.296 29.762 -0.230 0.000 1.389 56 H HN 0.204 nan 8.280 nan 0.000 0.469 57 V N 2.814 122.720 119.914 -0.012 0.000 2.488 57 V HA 0.381 4.501 4.120 0.000 0.000 0.277 57 V C -2.343 173.773 176.094 0.037 0.000 1.046 57 V CA -2.082 60.229 62.300 0.018 0.000 0.986 57 V CB 0.896 32.734 31.823 0.025 0.000 0.989 57 V HN 0.514 nan 8.190 nan 0.000 0.475 58 P HA 0.316 nan 4.420 nan 0.000 0.271 58 P C -0.818 176.515 177.300 0.055 0.000 1.218 58 P CA -0.074 63.051 63.100 0.041 0.000 0.780 58 P CB 1.388 33.119 31.700 0.052 0.000 0.901 59 V N 3.121 123.056 119.914 0.035 0.000 2.610 59 V HA 0.243 4.363 4.120 0.000 0.000 0.298 59 V C -0.393 175.695 176.094 -0.009 0.000 1.067 59 V CA -0.509 61.798 62.300 0.013 0.000 0.894 59 V CB 1.274 33.084 31.823 -0.022 0.000 1.015 59 V HN 0.348 nan 8.190 nan 0.000 0.432 60 F N 4.837 124.715 119.950 -0.121 0.000 2.466 60 F HA 0.408 4.935 4.527 0.000 0.000 0.363 60 F C 0.779 176.481 175.800 -0.163 0.000 1.109 60 F CA -0.193 57.740 58.000 -0.112 0.000 1.161 60 F CB 1.306 40.252 39.000 -0.090 0.000 1.117 60 F HN 0.508 nan 8.300 nan 0.000 0.539 61 V N 2.661 122.495 119.914 -0.132 0.000 2.521 61 V HA 0.333 4.453 4.120 0.000 0.000 0.286 61 V C 0.259 176.326 176.094 -0.045 0.000 1.034 61 V CA -0.344 61.885 62.300 -0.118 0.000 1.045 61 V CB 0.274 32.034 31.823 -0.106 0.000 0.974 61 V HN 0.704 nan 8.190 nan 0.000 0.480 62 T N 3.279 117.795 114.554 -0.064 0.000 2.940 62 T HA 0.245 4.595 4.350 0.000 0.000 0.288 62 T C 0.873 175.568 174.700 -0.008 0.000 1.033 62 T CA 0.107 62.195 62.100 -0.021 0.000 1.033 62 T CB 1.589 70.425 68.868 -0.053 0.000 1.079 62 T HN 0.960 nan 8.240 nan 0.000 0.496 63 D N 1.816 122.220 120.400 0.006 0.000 2.569 63 D HA -0.206 4.434 4.640 0.000 0.000 0.191 63 D C 0.759 177.065 176.300 0.011 0.000 1.042 63 D CA 2.004 56.009 54.000 0.009 0.000 0.873 63 D CB 0.193 40.997 40.800 0.008 0.000 0.946 63 D HN 0.666 nan 8.370 nan 0.000 0.467 64 E N -0.982 119.223 120.200 0.008 0.000 3.846 64 E HA 0.302 4.652 4.350 0.000 0.000 0.216 64 E C 0.110 176.726 176.600 0.027 0.000 1.092 64 E CA -0.035 56.380 56.400 0.024 0.000 1.370 64 E CB -0.139 29.577 29.700 0.026 0.000 1.227 64 E HN 0.305 nan 8.360 nan 0.000 0.442 65 M N 0.721 120.334 119.600 0.022 0.000 2.673 65 M HA 0.187 4.667 4.480 0.000 0.000 0.334 65 M C 0.270 176.670 176.300 0.167 0.000 1.211 65 M CA -0.056 55.275 55.300 0.051 0.000 0.962 65 M CB 0.677 33.186 32.600 -0.152 0.000 1.343 65 M HN 0.133 nan 8.290 nan 0.000 0.511 66 V N -0.601 119.410 119.914 0.162 0.000 2.341 66 V HA 0.027 4.147 4.120 0.000 0.000 0.240 66 V C 2.160 178.365 176.094 0.186 0.000 1.035 66 V CA 1.792 64.179 62.300 0.145 0.000 1.033 66 V CB -0.933 30.929 31.823 0.064 0.000 0.678 66 V HN 0.612 nan 8.190 nan 0.000 0.464 67 G N -0.933 107.989 108.800 0.203 0.000 3.028 67 G HA2 -0.042 3.918 3.960 0.000 0.000 0.205 67 G HA3 -0.042 3.918 3.960 0.000 0.000 0.205 67 G C 0.249 175.173 174.900 0.041 0.000 1.182 67 G CA 0.253 45.419 45.100 0.110 0.000 0.860 67 G HN 0.557 nan 8.290 nan 0.000 0.507 68 H N -1.033 118.109 119.070 0.120 0.000 2.812 68 H HA 0.543 5.099 4.556 0.000 0.000 0.355 68 H C -0.068 175.348 175.328 0.148 0.000 1.207 68 H CA -0.692 55.427 56.048 0.118 0.000 1.217 68 H CB 1.338 31.190 29.762 0.150 0.000 1.874 68 H HN -0.162 nan 8.280 nan 0.000 0.581 69 K N 1.260 121.781 120.400 0.202 0.000 2.110 69 K HA 0.220 4.540 4.320 0.000 0.000 0.263 69 K C 0.898 177.623 176.600 0.208 0.000 0.975 69 K CA -0.438 55.947 56.287 0.165 0.000 0.895 69 K CB 1.739 34.289 32.500 0.084 0.000 1.060 69 K HN 0.481 nan 8.250 nan 0.000 0.448 70 L N 1.043 122.406 121.223 0.233 0.000 2.191 70 L HA -0.133 4.207 4.340 0.000 0.000 0.212 70 L C 2.038 179.024 176.870 0.193 0.000 1.103 70 L CA 1.497 56.505 54.840 0.280 0.000 0.769 70 L CB -0.507 41.667 42.059 0.192 0.000 0.908 70 L HN 0.898 nan 8.230 nan 0.000 0.438 71 G N -0.464 108.401 108.800 0.108 0.000 2.586 71 G HA2 -0.179 3.781 3.960 0.000 0.000 0.215 71 G HA3 -0.179 3.781 3.960 0.000 0.000 0.215 71 G C 1.366 176.258 174.900 -0.014 0.000 1.128 71 G CA 0.228 45.364 45.100 0.060 0.000 0.774 71 G HN 0.466 nan 8.290 nan 0.000 0.543 72 E N -0.413 119.711 120.200 -0.128 0.000 2.170 72 E HA 0.043 4.393 4.350 0.000 0.000 0.191 72 E C 0.912 177.283 176.600 -0.381 0.000 0.981 72 E CA 0.269 56.470 56.400 -0.331 0.000 0.830 72 E CB -0.035 29.330 29.700 -0.558 0.000 0.775 72 E HN 0.585 nan 8.360 nan 0.000 0.470 73 F N 0.274 120.253 119.950 0.047 0.000 2.663 73 F HA 0.312 4.839 4.527 0.000 0.000 0.299 73 F C 0.742 176.559 175.800 0.029 0.000 1.143 73 F CA -0.271 57.749 58.000 0.033 0.000 1.387 73 F CB 0.744 39.763 39.000 0.032 0.000 1.019 73 F HN -0.123 nan 8.300 nan 0.000 0.523 74 A N 0.883 123.775 122.820 0.121 0.000 3.308 74 A HA 0.399 4.719 4.320 0.000 0.000 0.275 74 A C -2.486 175.128 177.584 0.050 0.000 0.950 74 A CA -1.342 50.746 52.037 0.085 0.000 0.987 74 A CB -0.512 18.534 19.000 0.077 0.000 1.146 74 A HN -0.122 nan 8.150 nan 0.000 0.488 75 P HA -0.064 nan 4.420 nan 0.000 0.263 75 P C 0.939 178.263 177.300 0.039 0.000 1.162 75 P CA 1.271 64.392 63.100 0.035 0.000 0.758 75 P CB 0.844 32.570 31.700 0.043 0.000 0.773 76 T N 0.772 115.351 114.554 0.041 0.000 3.114 76 T HA 0.107 4.457 4.350 0.000 0.000 0.240 76 T C 0.806 175.537 174.700 0.051 0.000 0.983 76 T CA -0.202 61.926 62.100 0.047 0.000 1.151 76 T CB -0.044 68.856 68.868 0.053 0.000 0.974 76 T HN 0.210 nan 8.240 nan 0.000 0.442 77 R N 3.311 123.843 120.500 0.054 0.000 2.343 77 R HA 0.257 4.597 4.340 0.000 0.000 0.326 77 R C 0.462 176.823 176.300 0.102 0.000 1.055 77 R CA 0.379 56.520 56.100 0.068 0.000 0.961 77 R CB 0.397 30.735 30.300 0.062 0.000 0.978 77 R HN 0.580 nan 8.270 nan 0.000 0.443 78 T N 2.116 116.725 114.554 0.092 0.000 3.607 78 T HA 0.014 4.364 4.350 0.000 0.000 0.225 78 T C 0.576 175.341 174.700 0.109 0.000 0.904 78 T CA -0.750 61.407 62.100 0.095 0.000 0.962 78 T CB -0.611 68.283 68.868 0.044 0.000 1.221 78 T HN 0.517 nan 8.240 nan 0.000 0.641 79 Y N 1.565 121.870 120.300 0.008 0.000 2.536 79 Y HA 0.293 4.843 4.550 0.000 0.000 0.354 79 Y C 0.704 176.608 175.900 0.007 0.000 1.266 79 Y CA -0.217 57.888 58.100 0.007 0.000 1.494 79 Y CB 0.326 38.790 38.460 0.006 0.000 1.355 79 Y HN 0.769 nan 8.280 nan 0.000 0.683 80 R N 0.000 119.831 120.500 -1.114 0.000 2.786 80 R HA 0.000 4.340 4.340 0.000 0.000 0.208 80 R CA 0.000 55.441 56.100 -1.099 0.000 0.921 80 R CB 0.000 29.498 30.300 -1.336 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535