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 3hoy_1_F DATA FIRST_RESID 69 DATA SEQUENCE LKEKAIPKDQ RATTPYMTKY ERARILGTRA LQISMNAPVF VDLEGETDPL DATA SEQUENCE RIAMKELAEK KIPLVIRRYL PDGSFEDWSV EELIVDL 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 69 L HA 0.000 nan 4.340 nan 0.000 0.249 69 L C 0.000 176.906 176.870 0.060 0.000 1.165 69 L CA 0.000 54.875 54.840 0.058 0.000 0.813 69 L CB 0.000 42.087 42.059 0.048 0.000 0.961 70 K N 0.583 121.037 120.400 0.091 0.000 3.407 70 K HA -0.223 4.097 4.320 -0.000 0.000 0.312 70 K C 0.476 177.073 176.600 -0.005 0.000 1.302 70 K CA 1.580 57.913 56.287 0.077 0.000 0.931 70 K CB -1.850 30.701 32.500 0.085 0.000 1.257 70 K HN 0.607 nan 8.250 nan 0.000 0.454 71 E N 0.704 120.900 120.200 -0.007 0.000 2.474 71 E HA 0.018 4.368 4.350 -0.000 0.000 0.195 71 E C 1.387 177.949 176.600 -0.063 0.000 1.039 71 E CA 0.218 56.600 56.400 -0.030 0.000 0.881 71 E CB 0.196 29.891 29.700 -0.008 0.000 0.970 71 E HN 0.465 nan 8.360 nan 0.000 0.486 72 K N -0.158 120.192 120.400 -0.082 0.000 2.355 72 K HA 0.321 4.641 4.320 -0.000 0.000 0.198 72 K C 0.573 176.868 176.600 -0.508 0.000 1.039 72 K CA -0.100 56.097 56.287 -0.149 0.000 1.075 72 K CB 0.782 33.295 32.500 0.022 0.000 0.870 72 K HN -0.069 nan 8.250 nan 0.000 0.540 73 A N 2.808 125.286 122.820 -0.570 0.000 2.671 73 A HA 0.301 4.621 4.320 -0.000 0.000 0.306 73 A C 0.122 177.415 177.584 -0.486 0.000 1.473 73 A CA -0.578 50.909 52.037 -0.916 0.000 1.155 73 A CB -0.767 17.954 19.000 -0.464 0.000 1.123 73 A HN 0.326 nan 8.150 nan 0.000 0.545 74 I N 4.934 125.233 120.570 -0.453 0.000 2.845 74 I HA -0.015 4.155 4.170 -0.000 0.000 0.290 74 I C -1.332 174.675 176.117 -0.183 0.000 1.202 74 I CA -0.684 60.478 61.300 -0.231 0.000 1.406 74 I CB 0.330 38.237 38.000 -0.155 0.000 1.383 74 I HN 0.509 nan 8.210 nan 0.000 0.549 75 P HA -0.083 nan 4.420 nan 0.000 0.266 75 P C 0.483 177.709 177.300 -0.123 0.000 1.193 75 P CA -0.100 62.930 63.100 -0.116 0.000 0.770 75 P CB 0.839 32.486 31.700 -0.088 0.000 0.836 76 K N 2.369 122.686 120.400 -0.139 0.000 2.030 76 K HA -0.253 4.067 4.320 -0.000 0.000 0.222 76 K C 0.566 177.061 176.600 -0.175 0.000 1.056 76 K CA 2.397 58.572 56.287 -0.187 0.000 0.957 76 K CB -0.566 31.828 32.500 -0.177 0.000 0.727 76 K HN 0.718 nan 8.250 nan 0.000 0.452 77 D N -1.630 118.698 120.400 -0.120 0.000 2.414 77 D HA 0.012 4.652 4.640 -0.000 0.000 0.251 77 D C 0.081 176.342 176.300 -0.066 0.000 1.252 77 D CA -0.204 53.743 54.000 -0.089 0.000 0.999 77 D CB 0.431 41.193 40.800 -0.064 0.000 1.093 77 D HN 0.359 nan 8.370 nan 0.000 0.515 78 Q N -2.540 117.239 119.800 -0.035 0.000 2.258 78 Q HA -0.271 4.069 4.340 -0.000 0.000 0.167 78 Q C -0.204 175.798 176.000 0.002 0.000 0.586 78 Q CA 1.078 56.870 55.803 -0.018 0.000 1.398 78 Q CB -0.887 27.831 28.738 -0.033 0.000 1.415 78 Q HN 0.547 nan 8.270 nan 0.000 0.903 79 R N -0.247 120.252 120.500 -0.003 0.000 2.623 79 R HA 0.233 4.573 4.340 -0.000 0.000 0.271 79 R C 0.748 177.138 176.300 0.150 0.000 1.043 79 R CA 1.148 57.290 56.100 0.071 0.000 1.083 79 R CB 0.433 30.733 30.300 -0.002 0.000 0.974 79 R HN 0.311 nan 8.270 nan 0.000 0.436 80 A N 1.986 124.917 122.820 0.186 0.000 2.600 80 A HA 0.108 4.428 4.320 -0.000 0.000 0.252 80 A C 0.846 178.518 177.584 0.146 0.000 1.200 80 A CA 0.015 52.142 52.037 0.150 0.000 0.981 80 A CB -0.037 19.015 19.000 0.087 0.000 1.207 80 A HN 0.833 nan 8.150 nan 0.000 0.577 81 T N -0.820 113.845 114.554 0.186 0.000 5.610 81 T HA 0.208 4.558 4.350 -0.000 0.000 0.419 81 T C 0.636 175.305 174.700 -0.051 0.000 0.955 81 T CA 1.023 63.142 62.100 0.032 0.000 0.885 81 T CB -0.596 68.230 68.868 -0.070 0.000 1.306 81 T HN 0.170 nan 8.240 nan 0.000 0.393 82 T N 2.216 116.615 114.554 -0.259 0.000 2.859 82 T HA 0.472 4.822 4.350 -0.000 0.000 0.281 82 T C -2.002 172.466 174.700 -0.387 0.000 1.005 82 T CA -1.241 60.746 62.100 -0.187 0.000 1.025 82 T CB 1.645 70.443 68.868 -0.118 0.000 0.977 82 T HN 0.308 nan 8.240 nan 0.000 0.458 83 P HA 0.043 nan 4.420 nan 0.000 0.222 83 P C -0.390 176.756 177.300 -0.256 0.000 1.153 83 P CA 0.758 63.795 63.100 -0.106 0.000 0.798 83 P CB 0.057 31.727 31.700 -0.050 0.000 0.796 84 Y N -1.114 119.097 120.300 -0.148 0.000 2.335 84 Y HA 0.342 4.892 4.550 -0.000 0.000 0.323 84 Y C 1.014 176.817 175.900 -0.162 0.000 1.224 84 Y CA -1.254 56.780 58.100 -0.110 0.000 1.241 84 Y CB 0.180 38.596 38.460 -0.073 0.000 1.235 84 Y HN -0.206 nan 8.280 nan 0.000 0.492 85 M N 3.599 123.221 119.600 0.038 0.000 2.162 85 M HA 0.197 4.677 4.480 -0.000 0.000 0.356 85 M C 0.106 176.411 176.300 0.009 0.000 1.303 85 M CA -0.373 54.920 55.300 -0.012 0.000 1.116 85 M CB 0.423 33.027 32.600 0.007 0.000 1.632 85 M HN 0.921 nan 8.290 nan 0.000 0.469 86 T N 2.075 116.626 114.554 -0.005 0.000 2.813 86 T HA 0.193 4.543 4.350 -0.000 0.000 0.297 86 T C 1.059 175.743 174.700 -0.027 0.000 1.036 86 T CA -0.146 61.963 62.100 0.015 0.000 1.044 86 T CB 0.740 69.667 68.868 0.099 0.000 0.993 86 T HN 0.888 nan 8.240 nan 0.000 0.535 87 K N 0.437 120.756 120.400 -0.135 0.000 2.097 87 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 87 K C 1.679 178.094 176.600 -0.309 0.000 1.049 87 K CA 1.612 57.728 56.287 -0.285 0.000 0.933 87 K CB -0.723 31.489 32.500 -0.480 0.000 0.717 87 K HN 0.741 nan 8.250 nan 0.000 0.442 88 Y N 2.023 122.320 120.300 -0.005 0.000 2.220 88 Y HA -0.051 4.499 4.550 -0.000 0.000 0.291 88 Y C 2.288 178.190 175.900 0.003 0.000 1.129 88 Y CA 1.267 59.367 58.100 -0.000 0.000 1.161 88 Y CB -0.332 38.129 38.460 0.001 0.000 0.997 88 Y HN 0.139 nan 8.280 nan 0.000 0.522 89 E N 0.409 120.696 120.200 0.145 0.000 2.097 89 E HA -0.289 4.061 4.350 -0.000 0.000 0.196 89 E C 2.227 178.855 176.600 0.048 0.000 1.000 89 E CA 1.726 58.175 56.400 0.082 0.000 0.804 89 E CB -0.246 29.483 29.700 0.048 0.000 0.740 89 E HN 0.512 nan 8.360 nan 0.000 0.454 90 R N 0.988 121.500 120.500 0.019 0.000 2.073 90 R HA 0.010 4.350 4.340 -0.000 0.000 0.229 90 R C 2.258 178.562 176.300 0.006 0.000 1.120 90 R CA 1.340 57.444 56.100 0.007 0.000 0.967 90 R CB -0.368 29.926 30.300 -0.011 0.000 0.862 90 R HN 0.089 nan 8.270 nan 0.000 0.436 91 A N 1.357 124.172 122.820 -0.008 0.000 1.902 91 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 91 A C 2.314 179.916 177.584 0.030 0.000 1.181 91 A CA 1.600 53.636 52.037 -0.001 0.000 0.623 91 A CB -0.608 18.383 19.000 -0.016 0.000 0.818 91 A HN 0.475 nan 8.150 nan 0.000 0.443 92 R N -0.643 119.889 120.500 0.052 0.000 2.148 92 R HA 0.096 4.436 4.340 -0.000 0.000 0.223 92 R C 1.780 178.107 176.300 0.045 0.000 1.088 92 R CA 0.983 57.117 56.100 0.057 0.000 0.985 92 R CB -0.263 30.082 30.300 0.075 0.000 0.880 92 R HN 0.558 nan 8.270 nan 0.000 0.451 93 I N 0.397 120.991 120.570 0.040 0.000 2.277 93 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 93 I C 1.965 178.103 176.117 0.034 0.000 1.094 93 I CA 0.900 62.222 61.300 0.037 0.000 1.393 93 I CB -0.104 37.917 38.000 0.035 0.000 1.078 93 I HN 0.207 nan 8.210 nan 0.000 0.417 94 L N 0.424 121.664 121.223 0.029 0.000 2.043 94 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 94 L C 2.604 179.491 176.870 0.028 0.000 1.075 94 L CA 1.741 56.597 54.840 0.027 0.000 0.752 94 L CB -1.211 40.859 42.059 0.018 0.000 0.891 94 L HN 0.346 nan 8.230 nan 0.000 0.432 95 G N -1.018 107.799 108.800 0.028 0.000 2.414 95 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 95 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 95 G C 1.559 176.477 174.900 0.031 0.000 1.188 95 G CA 1.152 46.269 45.100 0.028 0.000 0.783 95 G HN 0.261 nan 8.290 nan 0.000 0.537 96 T N 0.588 115.162 114.554 0.034 0.000 2.652 96 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 96 T C 2.471 177.195 174.700 0.040 0.000 1.039 96 T CA 1.598 63.719 62.100 0.036 0.000 1.153 96 T CB -0.148 68.743 68.868 0.038 0.000 0.863 96 T HN 0.180 nan 8.240 nan 0.000 0.428 97 R N 1.359 121.886 120.500 0.045 0.000 2.120 97 R HA 0.104 4.444 4.340 -0.000 0.000 0.234 97 R C 2.316 178.647 176.300 0.051 0.000 1.123 97 R CA 1.513 57.647 56.100 0.057 0.000 0.975 97 R CB -0.954 29.383 30.300 0.062 0.000 0.866 97 R HN 0.400 nan 8.270 nan 0.000 0.446 98 A N 0.274 123.117 122.820 0.038 0.000 1.855 98 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 98 A C 1.985 179.585 177.584 0.027 0.000 1.191 98 A CA 1.357 53.412 52.037 0.030 0.000 0.613 98 A CB -0.821 18.193 19.000 0.024 0.000 0.829 98 A HN 0.341 nan 8.150 nan 0.000 0.442 99 L N -0.017 121.222 121.223 0.027 0.000 2.263 99 L HA -0.242 4.098 4.340 -0.000 0.000 0.216 99 L C 2.229 179.114 176.870 0.025 0.000 1.111 99 L CA 2.287 57.141 54.840 0.023 0.000 0.773 99 L CB -0.506 41.567 42.059 0.024 0.000 0.906 99 L HN 0.544 nan 8.230 nan 0.000 0.439 100 Q N -1.235 118.585 119.800 0.033 0.000 2.259 100 Q HA 0.054 4.394 4.340 -0.000 0.000 0.201 100 Q C 2.216 178.232 176.000 0.027 0.000 0.938 100 Q CA 1.184 57.009 55.803 0.036 0.000 0.872 100 Q CB 0.085 28.857 28.738 0.057 0.000 0.971 100 Q HN 0.561 nan 8.270 nan 0.000 0.494 101 I N 1.111 121.696 120.570 0.026 0.000 2.439 101 I HA -0.177 3.993 4.170 -0.000 0.000 0.251 101 I C 2.219 178.337 176.117 0.001 0.000 1.139 101 I CA 1.008 62.313 61.300 0.008 0.000 1.438 101 I CB -0.244 37.764 38.000 0.013 0.000 1.085 101 I HN 0.148 nan 8.210 nan 0.000 0.427 102 S N 0.532 116.237 115.700 0.008 0.000 2.515 102 S HA 0.033 4.503 4.470 -0.000 0.000 0.231 102 S C 1.585 176.187 174.600 0.003 0.000 0.987 102 S CA 0.572 58.776 58.200 0.005 0.000 0.936 102 S CB -0.140 63.065 63.200 0.009 0.000 0.766 102 S HN 0.402 nan 8.310 nan 0.000 0.528 103 M N 1.270 120.873 119.600 0.005 0.000 2.475 103 M HA 0.317 4.797 4.480 -0.000 0.000 0.283 103 M C -0.236 176.063 176.300 -0.002 0.000 1.165 103 M CA -0.097 55.205 55.300 0.004 0.000 0.976 103 M CB -0.287 32.318 32.600 0.009 0.000 1.428 103 M HN 0.217 nan 8.290 nan 0.000 0.495 104 N N 0.246 118.941 118.700 -0.009 0.000 2.829 104 N HA -0.113 4.627 4.740 -0.000 0.000 0.250 104 N C 0.075 175.569 175.510 -0.027 0.000 1.090 104 N CA 0.757 53.796 53.050 -0.019 0.000 0.781 104 N CB -1.139 37.339 38.487 -0.016 0.000 1.124 104 N HN 0.530 nan 8.380 nan 0.000 0.559 105 A N 0.748 123.556 122.820 -0.020 0.000 2.386 105 A HA 0.463 4.783 4.320 -0.000 0.000 0.246 105 A C -1.874 175.659 177.584 -0.086 0.000 1.089 105 A CA -0.405 51.619 52.037 -0.022 0.000 0.790 105 A CB -0.036 18.975 19.000 0.018 0.000 1.042 105 A HN -0.014 nan 8.150 nan 0.000 0.497 106 P HA 0.365 nan 4.420 nan 0.000 0.280 106 P C -0.884 176.052 177.300 -0.607 0.000 1.244 106 P CA -0.187 62.717 63.100 -0.326 0.000 0.784 106 P CB 1.018 32.524 31.700 -0.323 0.000 0.913 107 V N 3.997 123.595 119.914 -0.526 0.000 2.617 107 V HA 0.241 4.361 4.120 -0.000 0.000 0.298 107 V C 0.437 176.123 176.094 -0.680 0.000 1.048 107 V CA 0.023 62.039 62.300 -0.472 0.000 0.964 107 V CB 0.775 32.489 31.823 -0.181 0.000 1.004 107 V HN 0.454 nan 8.190 nan 0.000 0.466 108 F N 2.585 122.538 119.950 0.005 0.000 2.684 108 F HA 0.465 4.992 4.527 -0.000 0.000 0.298 108 F C 0.182 175.985 175.800 0.005 0.000 1.120 108 F CA -0.141 57.862 58.000 0.005 0.000 1.332 108 F CB 0.364 39.368 39.000 0.006 0.000 0.986 108 F HN 0.184 nan 8.300 nan 0.000 0.524 109 V N -1.817 118.142 119.914 0.075 0.000 3.181 109 V HA 0.282 4.402 4.120 -0.000 0.000 0.308 109 V C -0.745 175.360 176.094 0.018 0.000 1.214 109 V CA -1.374 60.961 62.300 0.059 0.000 1.053 109 V CB 2.331 34.192 31.823 0.063 0.000 1.069 109 V HN -0.162 nan 8.190 nan 0.000 0.441 110 D N 2.218 122.629 120.400 0.018 0.000 2.325 110 D HA 0.295 4.935 4.640 -0.000 0.000 0.251 110 D C -0.174 176.128 176.300 0.004 0.000 1.196 110 D CA -0.237 53.766 54.000 0.005 0.000 0.866 110 D CB 1.656 42.460 40.800 0.008 0.000 1.101 110 D HN 0.280 nan 8.370 nan 0.000 0.476 111 L N 2.242 123.463 121.223 -0.004 0.000 2.803 111 L HA 0.051 4.391 4.340 -0.000 0.000 0.241 111 L C 0.774 177.643 176.870 -0.001 0.000 1.404 111 L CA -0.022 54.816 54.840 -0.003 0.000 1.211 111 L CB -1.493 40.559 42.059 -0.011 0.000 1.585 111 L HN 0.174 nan 8.230 nan 0.000 0.430 112 E N 1.891 122.093 120.200 0.002 0.000 2.733 112 E HA 0.031 4.381 4.350 -0.000 0.000 0.228 112 E C 1.461 178.062 176.600 0.001 0.000 1.213 112 E CA 0.646 57.047 56.400 0.002 0.000 0.940 112 E CB -0.568 29.135 29.700 0.005 0.000 1.065 112 E HN 0.730 nan 8.360 nan 0.000 0.490 113 G N 2.429 111.229 108.800 -0.001 0.000 3.206 113 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.217 113 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.217 113 G C 0.186 175.085 174.900 -0.001 0.000 1.350 113 G CA -0.136 44.964 45.100 -0.001 0.000 0.836 113 G HN 0.490 nan 8.290 nan 0.000 0.548 114 E N 1.148 121.348 120.200 0.000 0.000 2.953 114 E HA 0.136 4.486 4.350 -0.000 0.000 0.283 114 E C 1.402 178.001 176.600 -0.002 0.000 0.931 114 E CA 1.636 58.036 56.400 0.000 0.000 0.979 114 E CB 0.582 30.283 29.700 0.003 0.000 0.976 114 E HN 1.062 nan 8.360 nan 0.000 0.486 115 T N -1.438 113.115 114.554 -0.001 0.000 3.191 115 T HA -0.004 4.346 4.350 -0.000 0.000 0.285 115 T C -0.243 174.456 174.700 -0.001 0.000 0.887 115 T CA 0.010 62.108 62.100 -0.003 0.000 0.881 115 T CB 0.314 69.180 68.868 -0.003 0.000 1.217 115 T HN 0.245 nan 8.240 nan 0.000 0.591 116 D N 2.824 123.224 120.400 0.001 0.000 2.233 116 D HA 0.418 5.058 4.640 -0.000 0.000 0.240 116 D C -1.030 175.273 176.300 0.006 0.000 1.074 116 D CA -2.474 51.528 54.000 0.003 0.000 0.838 116 D CB 2.282 43.084 40.800 0.004 0.000 1.124 116 D HN -0.031 nan 8.370 nan 0.000 0.475 117 P HA -0.219 nan 4.420 nan 0.000 0.216 117 P C 1.602 178.912 177.300 0.015 0.000 1.153 117 P CA 0.583 63.689 63.100 0.011 0.000 0.858 117 P CB 0.279 31.986 31.700 0.011 0.000 0.789 118 L N -0.404 120.827 121.223 0.014 0.000 2.083 118 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 118 L C 2.647 179.526 176.870 0.015 0.000 1.083 118 L CA 1.792 56.641 54.840 0.015 0.000 0.752 118 L CB -1.413 40.653 42.059 0.012 0.000 0.899 118 L HN -0.249 nan 8.230 nan 0.000 0.433 119 R N -0.099 120.408 120.500 0.012 0.000 2.070 119 R HA -0.056 4.284 4.340 -0.000 0.000 0.233 119 R C 2.250 178.560 176.300 0.016 0.000 1.137 119 R CA 2.050 58.157 56.100 0.012 0.000 0.945 119 R CB -0.756 29.549 30.300 0.008 0.000 0.845 119 R HN 0.454 nan 8.270 nan 0.000 0.430 120 I N 0.033 120.613 120.570 0.016 0.000 2.163 120 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 120 I C 2.292 178.430 176.117 0.034 0.000 1.085 120 I CA 1.495 62.808 61.300 0.021 0.000 1.347 120 I CB -0.485 37.524 38.000 0.015 0.000 1.044 120 I HN 0.226 nan 8.210 nan 0.000 0.408 121 A N 0.989 123.830 122.820 0.034 0.000 1.865 121 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 121 A C 2.393 180.000 177.584 0.038 0.000 1.191 121 A CA 1.971 54.034 52.037 0.043 0.000 0.623 121 A CB -0.680 18.341 19.000 0.036 0.000 0.826 121 A HN 0.355 nan 8.150 nan 0.000 0.444 122 M N -0.661 118.956 119.600 0.028 0.000 2.108 122 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 122 M C 2.307 178.623 176.300 0.027 0.000 1.066 122 M CA 2.230 57.544 55.300 0.023 0.000 1.107 122 M CB -0.577 32.032 32.600 0.016 0.000 1.356 122 M HN 0.595 nan 8.290 nan 0.000 0.406 123 K N 0.995 121.412 120.400 0.029 0.000 2.026 123 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 123 K C 1.651 178.276 176.600 0.042 0.000 1.048 123 K CA 1.640 57.945 56.287 0.031 0.000 0.929 123 K CB -0.070 32.448 32.500 0.029 0.000 0.713 123 K HN 0.373 nan 8.250 nan 0.000 0.439 124 E N 0.721 120.955 120.200 0.057 0.000 2.049 124 E HA -0.240 4.110 4.350 -0.000 0.000 0.198 124 E C 2.096 178.727 176.600 0.051 0.000 1.007 124 E CA 1.438 57.885 56.400 0.077 0.000 0.809 124 E CB -0.312 29.457 29.700 0.115 0.000 0.749 124 E HN 0.260 nan 8.360 nan 0.000 0.450 125 L N 1.216 122.463 121.223 0.041 0.000 2.081 125 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 125 L C 2.206 179.090 176.870 0.023 0.000 1.080 125 L CA 2.133 56.990 54.840 0.028 0.000 0.754 125 L CB -0.663 41.411 42.059 0.025 0.000 0.893 125 L HN 0.061 nan 8.230 nan 0.000 0.433 126 A N -0.832 122.003 122.820 0.024 0.000 1.933 126 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 126 A C 1.902 179.497 177.584 0.019 0.000 1.175 126 A CA 1.713 53.762 52.037 0.020 0.000 0.628 126 A CB -0.524 18.488 19.000 0.020 0.000 0.814 126 A HN 0.652 nan 8.150 nan 0.000 0.444 127 E N -0.117 120.097 120.200 0.024 0.000 2.370 127 E HA 0.105 4.455 4.350 -0.000 0.000 0.194 127 E C -0.406 176.205 176.600 0.017 0.000 1.057 127 E CA -0.471 55.943 56.400 0.022 0.000 1.011 127 E CB 0.232 29.951 29.700 0.031 0.000 1.132 127 E HN 0.178 nan 8.360 nan 0.000 0.450 128 K N 1.039 121.447 120.400 0.013 0.000 3.010 128 K HA -0.232 4.088 4.320 -0.000 0.000 0.255 128 K C -0.200 176.391 176.600 -0.014 0.000 0.929 128 K CA 0.898 57.186 56.287 0.002 0.000 0.687 128 K CB -1.145 31.354 32.500 -0.001 0.000 1.304 128 K HN 0.299 nan 8.250 nan 0.000 0.479 129 K N 0.384 120.782 120.400 -0.004 0.000 2.965 129 K HA 0.277 4.597 4.320 -0.000 0.000 0.216 129 K C 0.222 176.768 176.600 -0.091 0.000 1.164 129 K CA -0.133 56.134 56.287 -0.034 0.000 1.153 129 K CB 0.274 32.804 32.500 0.050 0.000 1.045 129 K HN 0.154 nan 8.250 nan 0.000 0.460 130 I N 3.097 123.613 120.570 -0.090 0.000 2.354 130 I HA 0.150 4.320 4.170 -0.000 0.000 0.286 130 I C -1.733 174.286 176.117 -0.163 0.000 1.007 130 I CA -2.158 59.082 61.300 -0.099 0.000 1.167 130 I CB 1.525 39.517 38.000 -0.014 0.000 1.320 130 I HN -0.054 nan 8.210 nan 0.000 0.458 131 P HA 0.134 nan 4.420 nan 0.000 0.249 131 P C -0.554 176.681 177.300 -0.109 0.000 1.686 131 P CA 0.445 63.399 63.100 -0.244 0.000 0.873 131 P CB -0.060 31.403 31.700 -0.395 0.000 1.828 132 L N -0.233 120.954 121.223 -0.060 0.000 2.323 132 L HA 0.616 4.956 4.340 -0.000 0.000 0.265 132 L C -0.148 176.724 176.870 0.004 0.000 1.012 132 L CA -1.328 53.503 54.840 -0.016 0.000 0.820 132 L CB 2.531 44.594 42.059 0.006 0.000 1.334 132 L HN -0.273 nan 8.230 nan 0.000 0.427 133 V N 2.210 122.136 119.914 0.019 0.000 2.577 133 V HA 0.414 4.534 4.120 -0.000 0.000 0.303 133 V C -0.206 175.923 176.094 0.058 0.000 1.042 133 V CA -0.439 61.887 62.300 0.044 0.000 0.872 133 V CB 2.174 34.015 31.823 0.031 0.000 0.998 133 V HN 0.478 nan 8.190 nan 0.000 0.423 134 I N 4.483 125.111 120.570 0.098 0.000 2.352 134 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 134 I C 0.536 176.710 176.117 0.096 0.000 1.036 134 I CA -0.150 61.204 61.300 0.089 0.000 1.336 134 I CB 0.816 38.871 38.000 0.092 0.000 1.407 134 I HN 0.583 nan 8.210 nan 0.000 0.497 135 R N 7.284 127.791 120.500 0.011 0.000 2.215 135 R HA 0.364 4.704 4.340 -0.000 0.000 0.337 135 R C -0.635 175.543 176.300 -0.203 0.000 1.010 135 R CA -0.582 55.455 56.100 -0.105 0.000 0.871 135 R CB 0.525 30.651 30.300 -0.290 0.000 1.134 135 R HN 0.547 nan 8.270 nan 0.000 0.477 136 R N 4.186 124.636 120.500 -0.082 0.000 2.196 136 R HA 0.142 4.482 4.340 -0.000 0.000 0.340 136 R C -0.901 175.326 176.300 -0.122 0.000 1.043 136 R CA -0.374 55.690 56.100 -0.061 0.000 0.883 136 R CB 0.693 31.012 30.300 0.031 0.000 1.078 136 R HN 0.508 nan 8.270 nan 0.000 0.462 137 Y N 2.876 123.247 120.300 0.117 0.000 2.319 137 Y HA 0.165 4.715 4.550 0.000 0.000 0.328 137 Y C 0.683 176.642 175.900 0.098 0.000 1.133 137 Y CA -0.261 57.917 58.100 0.131 0.000 1.265 137 Y CB 0.714 39.217 38.460 0.072 0.000 1.218 137 Y HN 0.292 nan 8.280 nan 0.000 0.508 138 L N 5.776 127.139 121.223 0.233 0.000 2.343 138 L HA 0.300 4.640 4.340 -0.000 0.000 0.275 138 L C -1.160 175.796 176.870 0.143 0.000 1.056 138 L CA -1.997 52.930 54.840 0.146 0.000 0.804 138 L CB 1.477 43.599 42.059 0.107 0.000 1.203 138 L HN 0.493 nan 8.230 nan 0.000 0.440 139 P HA -0.231 nan 4.420 nan 0.000 0.220 139 P C 0.426 177.768 177.300 0.070 0.000 1.142 139 P CA 1.400 64.542 63.100 0.070 0.000 0.801 139 P CB 0.048 31.775 31.700 0.044 0.000 0.764 140 D N -1.812 118.637 120.400 0.081 0.000 2.354 140 D HA 0.083 4.723 4.640 -0.000 0.000 0.209 140 D C 1.554 177.914 176.300 0.101 0.000 1.015 140 D CA 0.888 54.932 54.000 0.073 0.000 0.867 140 D CB -0.367 40.465 40.800 0.055 0.000 0.933 140 D HN 0.276 nan 8.370 nan 0.000 0.520 141 G N 0.128 109.026 108.800 0.163 0.000 2.278 141 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.210 141 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.210 141 G C 0.423 175.529 174.900 0.343 0.000 1.000 141 G CA 0.233 45.477 45.100 0.239 0.000 0.635 141 G HN 0.786 nan 8.290 nan 0.000 0.495 142 S N 0.490 116.313 115.700 0.204 0.000 2.584 142 S HA 0.715 5.185 4.470 -0.000 0.000 0.270 142 S C -0.142 174.565 174.600 0.178 0.000 1.346 142 S CA 0.486 58.745 58.200 0.099 0.000 1.018 142 S CB 1.061 64.260 63.200 -0.003 0.000 0.899 142 S HN 1.756 nan 8.310 nan 0.000 0.542 143 F N -2.085 117.856 119.950 -0.015 0.000 2.631 143 F HA 0.746 5.273 4.527 -0.000 0.000 0.308 143 F C -1.060 174.701 175.800 -0.066 0.000 1.097 143 F CA -1.141 56.787 58.000 -0.119 0.000 0.952 143 F CB 1.182 39.951 39.000 -0.384 0.000 1.307 143 F HN 0.580 nan 8.300 nan 0.000 0.450 144 E N 1.461 121.773 120.200 0.187 0.000 2.199 144 E HA 0.372 4.722 4.350 -0.000 0.000 0.269 144 E C -1.598 175.193 176.600 0.318 0.000 0.899 144 E CA -1.087 55.431 56.400 0.196 0.000 0.772 144 E CB 2.071 31.970 29.700 0.332 0.000 1.155 144 E HN 0.481 nan 8.360 nan 0.000 0.408 145 D N 1.461 121.967 120.400 0.177 0.000 2.181 145 D HA 0.419 5.059 4.640 -0.000 0.000 0.248 145 D C -1.062 175.243 176.300 0.007 0.000 1.020 145 D CA -0.128 53.970 54.000 0.164 0.000 0.891 145 D CB 0.752 41.603 40.800 0.085 0.000 1.187 145 D HN 0.243 nan 8.370 nan 0.000 0.443 146 W N 0.324 121.625 121.300 0.001 0.000 3.032 146 W HA 0.348 5.008 4.660 -0.000 0.000 0.335 146 W C -0.216 176.295 176.519 -0.013 0.000 1.154 146 W CA -0.856 56.485 57.345 -0.007 0.000 1.204 146 W CB 1.172 30.629 29.460 -0.004 0.000 1.416 146 W HN 0.219 nan 8.180 nan 0.000 0.521 147 S N -0.077 115.719 115.700 0.160 0.000 2.585 147 S HA 0.340 4.810 4.470 -0.000 0.000 0.277 147 S C 0.395 175.058 174.600 0.104 0.000 1.241 147 S CA -0.760 57.490 58.200 0.083 0.000 1.041 147 S CB 1.425 64.634 63.200 0.015 0.000 0.987 147 S HN 0.377 nan 8.310 nan 0.000 0.512 148 V N 1.750 121.699 119.914 0.059 0.000 2.867 148 V HA -0.139 3.980 4.120 -0.000 0.000 0.260 148 V C 2.459 178.575 176.094 0.038 0.000 1.099 148 V CA 2.100 64.429 62.300 0.048 0.000 1.122 148 V CB -1.481 30.356 31.823 0.022 0.000 0.708 148 V HN 1.031 nan 8.190 nan 0.000 0.490 149 E N 0.612 120.828 120.200 0.026 0.000 2.021 149 E HA -0.189 4.161 4.350 -0.000 0.000 0.189 149 E C 2.231 178.849 176.600 0.031 0.000 0.980 149 E CA 1.131 57.538 56.400 0.012 0.000 0.803 149 E CB -0.073 29.620 29.700 -0.011 0.000 0.766 149 E HN 0.678 nan 8.360 nan 0.000 0.449 150 E N 0.606 120.838 120.200 0.053 0.000 2.065 150 E HA -0.174 4.176 4.350 -0.000 0.000 0.201 150 E C 0.426 177.100 176.600 0.123 0.000 1.016 150 E CA 0.602 57.053 56.400 0.084 0.000 0.818 150 E CB -0.285 29.493 29.700 0.129 0.000 0.749 150 E HN 0.277 nan 8.360 nan 0.000 0.453 151 L N 2.450 123.773 121.223 0.166 0.000 2.667 151 L HA -0.075 4.265 4.340 -0.000 0.000 0.278 151 L C 0.358 177.225 176.870 -0.005 0.000 1.217 151 L CA 0.014 54.910 54.840 0.094 0.000 0.935 151 L CB -0.101 42.005 42.059 0.078 0.000 1.193 151 L HN 0.142 nan 8.230 nan 0.000 0.493 152 I N 4.457 124.961 120.570 -0.109 0.000 2.587 152 I HA -0.028 4.142 4.170 -0.000 0.000 0.284 152 I C 0.310 176.406 176.117 -0.035 0.000 1.134 152 I CA 0.033 61.229 61.300 -0.173 0.000 1.410 152 I CB 0.870 38.522 38.000 -0.579 0.000 1.392 152 I HN 0.300 nan 8.210 nan 0.000 0.545 153 V N 6.700 126.619 119.914 0.008 0.000 2.169 153 V HA 0.017 4.137 4.120 -0.000 0.000 0.271 153 V C 0.917 177.052 176.094 0.068 0.000 1.372 153 V CA -0.118 62.208 62.300 0.043 0.000 1.348 153 V CB 0.294 32.132 31.823 0.024 0.000 1.379 153 V HN 0.758 nan 8.190 nan 0.000 0.491 154 D N 2.106 122.589 120.400 0.137 0.000 2.096 154 D HA -0.019 4.621 4.640 -0.000 0.000 0.207 154 D C 1.198 177.534 176.300 0.060 0.000 0.976 154 D CA 0.757 54.832 54.000 0.126 0.000 0.875 154 D CB 0.125 41.048 40.800 0.205 0.000 1.009 154 D HN 0.303 nan 8.370 nan 0.000 0.449 155 L N 0.000 121.249 121.223 0.044 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 155 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502