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 2a9m_1_M DATA FIRST_RESID 2 DATA SEQUENCE SVLTQPXSSV SAAPGQKVTI ScSGSTXSNI GNXXXXXNYV SWYQQHPGKA DATA SEQUENCE PKLMIYDXXX XXXXXVSKRP SGVPDRFSGS KSGXXNSASL DISGLQSEDE DATA SEQUENCE ADYYcAAWDD SXXXXXXXXX XXXXXXXXXX XXLSEFLFGT GTKLTVL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.571 174.600 -0.048 0.000 1.055 2 S CA 0.000 58.171 58.200 -0.049 0.000 1.107 2 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 3 V N 0.261 120.152 119.914 -0.038 0.000 3.040 3 V HA 0.964 5.084 4.120 -0.000 0.000 0.312 3 V C -0.855 175.215 176.094 -0.040 0.000 1.115 3 V CA -1.253 61.032 62.300 -0.024 0.000 0.998 3 V CB 1.352 33.185 31.823 0.018 0.000 1.042 3 V HN 0.688 nan 8.190 nan 0.000 0.433 4 L N 1.418 122.616 121.223 -0.043 0.000 2.421 4 L HA 0.623 4.963 4.340 -0.000 0.000 0.263 4 L C 0.735 177.601 176.870 -0.006 0.000 1.122 4 L CA 0.385 55.198 54.840 -0.045 0.000 0.804 4 L CB 1.121 43.127 42.059 -0.087 0.000 1.150 4 L HN 0.942 nan 8.230 nan 0.000 0.457 5 T N 2.734 117.288 114.554 -0.001 0.000 2.749 5 T HA 0.572 4.922 4.350 -0.000 0.000 0.287 5 T C -0.188 174.534 174.700 0.037 0.000 0.970 5 T CA -0.495 61.615 62.100 0.018 0.000 0.980 5 T CB 0.792 69.668 68.868 0.015 0.000 0.924 5 T HN 0.412 nan 8.240 nan 0.000 0.456 6 Q N 2.763 122.591 119.800 0.047 0.000 2.397 6 Q HA 0.442 4.782 4.340 -0.000 0.000 0.275 6 Q C -2.362 173.670 176.000 0.053 0.000 1.090 6 Q CA -2.186 53.659 55.803 0.069 0.000 0.809 6 Q CB 2.334 31.122 28.738 0.083 0.000 1.362 6 Q HN 0.398 nan 8.270 nan 0.000 0.431 10 S N 0.792 116.503 115.700 0.019 0.000 2.541 10 S HA 0.833 5.303 4.470 -0.000 0.000 0.271 10 S C -1.264 173.348 174.600 0.019 0.000 1.133 10 S CA -0.267 57.946 58.200 0.022 0.000 0.876 10 S CB 1.763 64.975 63.200 0.020 0.000 1.105 10 S HN 0.944 nan 8.310 nan 0.000 0.470 11 V N 1.106 121.032 119.914 0.020 0.000 2.876 11 V HA 0.906 5.026 4.120 -0.000 0.000 0.312 11 V C -0.935 175.163 176.094 0.006 0.000 1.085 11 V CA -0.174 62.128 62.300 0.004 0.000 0.945 11 V CB 2.246 34.060 31.823 -0.015 0.000 1.017 11 V HN 1.144 nan 8.190 nan 0.000 0.428 12 S N 3.355 119.053 115.700 -0.004 0.000 2.575 12 S HA 0.950 5.419 4.470 -0.000 0.000 0.278 12 S C -0.788 173.804 174.600 -0.012 0.000 1.139 12 S CA 0.248 58.447 58.200 -0.001 0.000 0.954 12 S CB 1.489 64.692 63.200 0.004 0.000 1.054 12 S HN 1.690 nan 8.310 nan 0.000 0.483 13 A N 2.165 124.977 122.820 -0.012 0.000 2.610 13 A HA 0.886 5.206 4.320 -0.000 0.000 0.291 13 A C -0.720 176.855 177.584 -0.015 0.000 1.086 13 A CA -0.329 51.696 52.037 -0.021 0.000 0.677 13 A CB 0.751 19.727 19.000 -0.039 0.000 1.278 13 A HN 1.262 nan 8.150 nan 0.000 0.414 14 A N 1.094 123.903 122.820 -0.018 0.000 2.322 14 A HA 0.732 5.052 4.320 -0.000 0.000 0.269 14 A C -2.498 175.075 177.584 -0.020 0.000 1.094 14 A CA -1.439 50.589 52.037 -0.014 0.000 0.807 14 A CB -0.588 18.404 19.000 -0.014 0.000 1.047 14 A HN 0.506 nan 8.150 nan 0.000 0.487 15 P HA 0.147 nan 4.420 nan 0.000 0.264 15 P C 1.083 178.367 177.300 -0.026 0.000 1.173 15 P CA 2.227 65.318 63.100 -0.016 0.000 0.761 15 P CB 0.434 32.130 31.700 -0.007 0.000 0.794 16 G N 0.824 109.602 108.800 -0.037 0.000 2.225 16 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.254 16 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.254 16 G C 0.206 175.072 174.900 -0.056 0.000 0.988 16 G CA -0.312 44.762 45.100 -0.043 0.000 0.625 16 G HN 0.558 nan 8.290 nan 0.000 0.527 17 Q N 0.327 120.091 119.800 -0.058 0.000 2.312 17 Q HA 0.402 4.742 4.340 -0.000 0.000 0.236 17 Q C 0.146 176.090 176.000 -0.093 0.000 0.965 17 Q CA -0.160 55.603 55.803 -0.066 0.000 0.894 17 Q CB 1.149 29.854 28.738 -0.055 0.000 1.225 17 Q HN 0.385 nan 8.270 nan 0.000 0.478 18 K N 1.032 121.376 120.400 -0.093 0.000 2.201 18 K HA 0.413 4.733 4.320 -0.000 0.000 0.278 18 K C -1.123 175.405 176.600 -0.119 0.000 1.027 18 K CA -0.292 55.925 56.287 -0.116 0.000 0.909 18 K CB 1.052 33.493 32.500 -0.097 0.000 1.062 18 K HN 0.311 nan 8.250 nan 0.000 0.465 19 V N 2.842 122.663 119.914 -0.156 0.000 2.962 19 V HA 0.514 4.633 4.120 -0.000 0.000 0.313 19 V C -1.215 174.770 176.094 -0.181 0.000 1.099 19 V CA -0.370 61.839 62.300 -0.152 0.000 0.971 19 V CB 2.683 34.412 31.823 -0.156 0.000 1.028 19 V HN 0.889 nan 8.190 nan 0.000 0.430 20 T N 6.062 120.526 114.554 -0.150 0.000 2.881 20 T HA 0.619 4.969 4.350 -0.000 0.000 0.290 20 T C -0.788 173.833 174.700 -0.132 0.000 1.000 20 T CA -0.131 61.874 62.100 -0.157 0.000 0.978 20 T CB 1.253 70.058 68.868 -0.106 0.000 0.997 20 T HN 0.460 nan 8.240 nan 0.000 0.443 21 I N 3.246 123.710 120.570 -0.176 0.000 2.382 21 I HA 0.356 4.526 4.170 -0.000 0.000 0.286 21 I C 0.638 176.795 176.117 0.068 0.000 1.002 21 I CA -0.641 60.615 61.300 -0.073 0.000 1.135 21 I CB 1.621 39.541 38.000 -0.132 0.000 1.288 21 I HN 0.681 nan 8.210 nan 0.000 0.448 22 S N 4.786 120.572 115.700 0.143 0.000 2.646 22 S HA 0.578 5.048 4.470 -0.000 0.000 0.276 22 S C -0.521 174.252 174.600 0.287 0.000 1.222 22 S CA -0.652 57.669 58.200 0.201 0.000 1.014 22 S CB 1.954 65.217 63.200 0.105 0.000 0.991 22 S HN 0.733 nan 8.310 nan 0.000 0.533 23 c N 2.365 121.113 118.600 0.246 0.000 2.620 23 c HA 0.716 5.286 4.570 -0.000 0.000 0.356 23 c C -0.619 173.513 174.090 0.071 0.000 1.082 23 c CA -0.262 56.146 56.329 0.130 0.000 1.293 23 c CB 0.104 42.629 42.510 0.025 0.000 1.836 23 c HN 0.936 nan 8.230 nan 0.000 0.453 24 S N 3.481 119.204 115.700 0.039 0.000 2.503 24 S HA 0.946 5.416 4.470 -0.000 0.000 0.301 24 S C 0.371 174.972 174.600 0.002 0.000 1.087 24 S CA -0.034 58.182 58.200 0.026 0.000 1.042 24 S CB 1.843 65.060 63.200 0.029 0.000 1.043 24 S HN 1.187 nan 8.310 nan 0.000 0.489 25 G N 1.191 109.991 108.800 -0.000 0.000 3.100 25 G HA2 0.781 4.741 3.960 -0.000 0.000 0.174 25 G HA3 0.781 4.741 3.960 -0.000 0.000 0.174 25 G C -0.846 174.050 174.900 -0.006 0.000 1.136 25 G CA -0.089 45.002 45.100 -0.014 0.000 0.881 25 G HN 1.067 nan 8.290 nan 0.000 0.616 26 S N -1.493 114.201 115.700 -0.008 0.000 2.688 26 S HA 0.675 5.145 4.470 -0.000 0.000 0.275 26 S C 0.196 174.798 174.600 0.003 0.000 1.175 26 S CA 0.430 58.628 58.200 -0.003 0.000 0.818 26 S CB 0.854 64.048 63.200 -0.010 0.000 1.157 26 S HN 1.637 nan 8.310 nan 0.000 0.482 30 N N 1.874 120.569 118.700 -0.009 0.000 2.690 30 N HA 0.372 5.111 4.740 -0.000 0.000 0.187 30 N C 0.235 175.761 175.510 0.027 0.000 1.295 30 N CA -0.443 52.601 53.050 -0.011 0.000 1.100 30 N CB -0.187 38.255 38.487 -0.076 0.000 1.336 30 N HN 0.319 nan 8.380 nan 0.000 0.458 31 I N 1.216 121.791 120.570 0.009 0.000 2.815 31 I HA 0.100 4.270 4.170 -0.000 0.000 0.291 31 I C 1.523 177.667 176.117 0.045 0.000 1.209 31 I CA 1.367 62.688 61.300 0.035 0.000 1.431 31 I CB 0.494 38.505 38.000 0.018 0.000 1.351 31 I HN 0.881 nan 8.210 nan 0.000 0.585 32 G N 4.074 112.914 108.800 0.065 0.000 2.659 32 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.202 32 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.202 32 G C 0.043 174.985 174.900 0.070 0.000 1.186 32 G CA -0.032 45.103 45.100 0.057 0.000 0.783 32 G HN 0.588 nan 8.290 nan 0.000 0.521 40 Y N 0.653 121.009 120.300 0.094 0.000 2.320 40 Y HA 0.512 5.061 4.550 -0.000 0.000 0.324 40 Y C 0.178 176.136 175.900 0.096 0.000 1.190 40 Y CA -0.861 57.294 58.100 0.091 0.000 1.215 40 Y CB 0.741 39.260 38.460 0.098 0.000 1.221 40 Y HN 0.126 nan 8.280 nan 0.000 0.486 41 V N 3.089 123.139 119.914 0.226 0.000 2.435 41 V HA 0.539 4.659 4.120 -0.000 0.000 0.290 41 V C -0.247 175.901 176.094 0.090 0.000 1.030 41 V CA -0.777 61.571 62.300 0.080 0.000 0.881 41 V CB 1.486 33.314 31.823 0.007 0.000 0.983 41 V HN 0.878 nan 8.190 nan 0.000 0.445 42 S N 2.855 118.577 115.700 0.037 0.000 2.648 42 S HA 0.818 5.288 4.470 -0.000 0.000 0.305 42 S C -1.521 172.966 174.600 -0.189 0.000 1.094 42 S CA -0.821 57.403 58.200 0.039 0.000 0.983 42 S CB 1.721 65.007 63.200 0.144 0.000 1.101 42 S HN 0.554 nan 8.310 nan 0.000 0.514 43 W N 0.110 121.276 121.300 -0.223 0.000 2.883 43 W HA 0.645 5.305 4.660 -0.000 0.000 0.335 43 W C -1.705 174.589 176.519 -0.375 0.000 1.083 43 W CA -0.573 56.721 57.345 -0.085 0.000 1.233 43 W CB 1.389 30.881 29.460 0.054 0.000 1.412 43 W HN 0.652 nan 8.180 nan 0.000 0.490 44 Y N 1.240 121.838 120.300 0.497 0.000 2.442 44 Y HA 0.370 4.920 4.550 -0.000 0.000 0.344 44 Y C -0.065 175.972 175.900 0.229 0.000 0.976 44 Y CA -1.394 56.899 58.100 0.321 0.000 1.040 44 Y CB 2.051 40.690 38.460 0.297 0.000 1.228 44 Y HN 0.320 nan 8.280 nan 0.000 0.451 45 Q N 2.913 122.792 119.800 0.131 0.000 2.256 45 Q HA 0.422 4.762 4.340 -0.000 0.000 0.257 45 Q C -1.350 174.540 176.000 -0.184 0.000 0.936 45 Q CA -0.785 54.858 55.803 -0.266 0.000 0.903 45 Q CB 1.632 30.157 28.738 -0.356 0.000 1.263 45 Q HN 0.816 nan 8.270 nan 0.000 0.440 46 Q N 3.334 122.969 119.800 -0.275 0.000 2.337 46 Q HA 0.234 4.574 4.340 -0.000 0.000 0.260 46 Q C -1.344 174.525 176.000 -0.220 0.000 0.982 46 Q CA -0.662 55.049 55.803 -0.153 0.000 0.734 46 Q CB 0.992 29.742 28.738 0.021 0.000 1.272 46 Q HN 0.718 nan 8.270 nan 0.000 0.461 47 H N 2.884 121.932 119.070 -0.037 0.000 2.707 47 H HA 0.172 4.728 4.556 -0.000 0.000 0.359 47 H C -2.171 173.157 175.328 -0.000 0.000 1.113 47 H CA -1.554 54.484 56.048 -0.016 0.000 1.422 47 H CB 0.365 30.125 29.762 -0.003 0.000 1.443 47 H HN 0.439 nan 8.280 nan 0.000 0.591 48 P HA -0.034 nan 4.420 nan 0.000 0.261 48 P C 1.065 178.405 177.300 0.067 0.000 1.183 48 P CA 1.398 64.544 63.100 0.077 0.000 0.761 48 P CB 0.348 32.087 31.700 0.064 0.000 0.785 49 G N 2.365 111.191 108.800 0.044 0.000 2.336 49 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.233 49 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.233 49 G C 0.186 175.105 174.900 0.032 0.000 1.053 49 G CA 0.478 45.597 45.100 0.031 0.000 0.625 49 G HN 0.761 nan 8.290 nan 0.000 0.511 50 K N 0.990 121.422 120.400 0.054 0.000 2.090 50 K HA 0.819 5.139 4.320 -0.000 0.000 0.249 50 K C 0.519 177.136 176.600 0.028 0.000 0.995 50 K CA -0.037 56.282 56.287 0.053 0.000 0.914 50 K CB 1.474 34.037 32.500 0.105 0.000 1.057 50 K HN 0.974 nan 8.250 nan 0.000 0.462 51 A N 2.483 125.316 122.820 0.021 0.000 2.407 51 A HA 0.322 4.642 4.320 -0.000 0.000 0.248 51 A C -2.199 175.392 177.584 0.011 0.000 1.082 51 A CA -1.381 50.657 52.037 0.002 0.000 0.785 51 A CB -0.521 18.483 19.000 0.006 0.000 1.020 51 A HN 0.666 nan 8.150 nan 0.000 0.489 52 P HA 0.171 nan 4.420 nan 0.000 0.269 52 P C -0.600 176.762 177.300 0.103 0.000 1.217 52 P CA 0.117 63.238 63.100 0.036 0.000 0.783 52 P CB 0.383 32.072 31.700 -0.018 0.000 0.898 53 K N 2.381 122.874 120.400 0.154 0.000 2.507 53 K HA 0.323 4.643 4.320 -0.000 0.000 0.251 53 K C -0.964 175.753 176.600 0.196 0.000 0.943 53 K CA -0.747 55.627 56.287 0.144 0.000 0.794 53 K CB 1.107 33.643 32.500 0.060 0.000 1.188 53 K HN 0.361 nan 8.250 nan 0.000 0.428 54 L N 6.360 127.702 121.223 0.198 0.000 2.534 54 L HA 0.023 4.363 4.340 -0.000 0.000 0.271 54 L C 0.325 177.186 176.870 -0.014 0.000 1.178 54 L CA 0.295 55.161 54.840 0.044 0.000 0.907 54 L CB 0.611 42.722 42.059 0.088 0.000 1.164 54 L HN 0.958 nan 8.230 nan 0.000 0.482 55 M N 5.791 125.350 119.600 -0.067 0.000 2.730 55 M HA 0.306 4.786 4.480 -0.000 0.000 0.258 55 M C 0.318 176.618 176.300 0.001 0.000 1.279 55 M CA 0.762 56.016 55.300 -0.077 0.000 1.183 55 M CB 0.379 32.902 32.600 -0.129 0.000 1.291 55 M HN 0.413 nan 8.290 nan 0.000 0.518 56 I N 0.466 121.075 120.570 0.065 0.000 2.656 56 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 56 I C -1.459 174.757 176.117 0.164 0.000 1.144 56 I CA -1.046 60.319 61.300 0.108 0.000 1.038 56 I CB 2.617 40.714 38.000 0.162 0.000 1.244 56 I HN 0.147 nan 8.210 nan 0.000 0.420 57 Y N 2.940 123.268 120.300 0.046 0.000 2.602 57 Y HA 0.724 5.273 4.550 -0.000 0.000 0.342 57 Y C -0.388 175.550 175.900 0.062 0.000 1.029 57 Y CA -1.001 57.135 58.100 0.061 0.000 1.080 57 Y CB 0.859 39.350 38.460 0.053 0.000 1.284 57 Y HN 0.587 nan 8.280 nan 0.000 0.485 68 S N -0.189 115.433 115.700 -0.131 0.000 2.733 68 S HA 0.482 4.952 4.470 -0.000 0.000 0.247 68 S C 0.378 174.858 174.600 -0.199 0.000 1.043 68 S CA -0.405 57.719 58.200 -0.126 0.000 1.066 68 S CB 0.149 63.280 63.200 -0.116 0.000 1.045 68 S HN 0.520 nan 8.310 nan 0.000 0.586 69 K N 2.263 122.435 120.400 -0.379 0.000 2.174 69 K HA 0.416 4.736 4.320 -0.000 0.000 0.275 69 K C -0.381 175.958 176.600 -0.435 0.000 1.015 69 K CA -0.119 55.838 56.287 -0.549 0.000 0.933 69 K CB 1.116 32.931 32.500 -1.142 0.000 1.025 69 K HN 0.296 nan 8.250 nan 0.000 0.463 70 R N 2.697 123.093 120.500 -0.173 0.000 2.393 70 R HA 0.319 4.659 4.340 -0.000 0.000 0.310 70 R C -2.179 174.221 176.300 0.167 0.000 0.968 70 R CA -1.853 54.254 56.100 0.012 0.000 0.867 70 R CB 0.937 31.254 30.300 0.029 0.000 1.124 70 R HN 0.358 nan 8.270 nan 0.000 0.450 71 P HA 0.010 nan 4.420 nan 0.000 0.270 71 P C -0.489 176.883 177.300 0.120 0.000 1.223 71 P CA -0.153 63.088 63.100 0.234 0.000 0.785 71 P CB 0.548 32.336 31.700 0.147 0.000 0.923 72 S N 0.867 116.622 115.700 0.092 0.000 2.593 72 S HA 0.234 4.704 4.470 -0.000 0.000 0.300 72 S C 1.609 176.239 174.600 0.051 0.000 1.267 72 S CA 1.344 59.581 58.200 0.061 0.000 1.065 72 S CB -0.781 62.446 63.200 0.045 0.000 0.807 72 S HN 0.921 nan 8.310 nan 0.000 0.499 73 G N 1.913 110.742 108.800 0.048 0.000 2.284 73 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.247 73 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.247 73 G C 0.205 175.134 174.900 0.049 0.000 1.012 73 G CA 0.035 45.161 45.100 0.045 0.000 0.618 73 G HN 0.783 nan 8.290 nan 0.000 0.521 74 V N 4.317 124.258 119.914 0.044 0.000 2.521 74 V HA 0.365 4.485 4.120 -0.000 0.000 0.286 74 V C -0.959 175.193 176.094 0.098 0.000 1.034 74 V CA -0.796 61.523 62.300 0.033 0.000 1.045 74 V CB 0.965 32.779 31.823 -0.016 0.000 0.974 74 V HN 0.312 nan 8.190 nan 0.000 0.480 75 P HA 0.086 nan 4.420 nan 0.000 0.269 75 P C 0.164 177.587 177.300 0.206 0.000 1.209 75 P CA -0.206 63.011 63.100 0.195 0.000 0.776 75 P CB 0.579 32.425 31.700 0.245 0.000 0.876 76 D N 2.490 122.954 120.400 0.107 0.000 2.371 76 D HA -0.164 4.476 4.640 -0.000 0.000 0.221 76 D C 1.496 177.813 176.300 0.028 0.000 0.986 76 D CA 0.646 54.685 54.000 0.065 0.000 0.899 76 D CB -0.482 40.334 40.800 0.028 0.000 0.902 76 D HN 0.496 nan 8.370 nan 0.000 0.530 77 R N -0.110 120.393 120.500 0.005 0.000 2.152 77 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 77 R C 0.067 176.213 176.300 -0.258 0.000 1.117 77 R CA 0.353 56.369 56.100 -0.140 0.000 0.981 77 R CB -0.663 29.514 30.300 -0.204 0.000 0.870 77 R HN 0.044 nan 8.270 nan 0.000 0.451 78 F N 2.100 122.010 119.950 -0.067 0.000 2.427 78 F HA 0.237 4.764 4.527 -0.000 0.000 0.352 78 F C 0.472 176.202 175.800 -0.117 0.000 1.100 78 F CA -0.008 57.928 58.000 -0.105 0.000 1.191 78 F CB 1.481 40.439 39.000 -0.070 0.000 1.128 78 F HN 0.143 nan 8.300 nan 0.000 0.533 79 S N 1.351 117.041 115.700 -0.018 0.000 2.579 79 S HA 0.928 5.398 4.470 -0.000 0.000 0.272 79 S C -0.706 173.815 174.600 -0.132 0.000 1.141 79 S CA -0.840 57.322 58.200 -0.063 0.000 0.843 79 S CB 1.783 64.937 63.200 -0.077 0.000 1.122 79 S HN 0.920 nan 8.310 nan 0.000 0.468 80 G N 0.163 108.907 108.800 -0.094 0.000 2.571 80 G HA2 0.754 4.714 3.960 -0.000 0.000 0.304 80 G HA3 0.754 4.714 3.960 -0.000 0.000 0.304 80 G C -0.772 174.119 174.900 -0.016 0.000 1.314 80 G CA -0.389 44.670 45.100 -0.068 0.000 0.975 80 G HN 1.619 nan 8.290 nan 0.000 0.485 81 S N -0.045 115.676 115.700 0.035 0.000 2.656 81 S HA 0.839 5.308 4.470 -0.000 0.000 0.273 81 S C -1.159 173.496 174.600 0.092 0.000 1.168 81 S CA -0.915 57.306 58.200 0.035 0.000 0.817 81 S CB 2.492 65.693 63.200 0.002 0.000 1.146 81 S HN 1.015 nan 8.310 nan 0.000 0.475 82 K N -0.094 120.343 120.400 0.062 0.000 2.546 82 K HA 0.664 4.984 4.320 -0.000 0.000 0.264 82 K C -1.963 174.668 176.600 0.051 0.000 0.937 82 K CA -0.389 55.945 56.287 0.078 0.000 0.833 82 K CB 2.088 34.639 32.500 0.085 0.000 1.378 82 K HN 0.784 nan 8.250 nan 0.000 0.432 83 S N 2.214 117.946 115.700 0.054 0.000 2.720 83 S HA 0.586 5.056 4.470 -0.000 0.000 0.278 83 S C -0.296 174.329 174.600 0.042 0.000 1.172 83 S CA 0.537 58.761 58.200 0.040 0.000 1.019 83 S CB 0.635 63.853 63.200 0.030 0.000 1.049 83 S HN 1.263 nan 8.310 nan 0.000 0.483 88 S N 0.411 116.141 115.700 0.049 0.000 2.513 88 S HA 0.892 5.362 4.470 -0.000 0.000 0.299 88 S C -1.032 173.624 174.600 0.093 0.000 1.087 88 S CA -0.300 57.938 58.200 0.065 0.000 1.012 88 S CB 1.464 64.699 63.200 0.057 0.000 1.044 88 S HN 0.250 nan 8.310 nan 0.000 0.485 89 A N 2.772 125.676 122.820 0.140 0.000 2.469 89 A HA 0.890 5.210 4.320 -0.000 0.000 0.299 89 A C -0.798 176.997 177.584 0.352 0.000 1.098 89 A CA -0.710 51.464 52.037 0.230 0.000 0.737 89 A CB 1.853 21.003 19.000 0.249 0.000 1.312 89 A HN 0.806 nan 8.150 nan 0.000 0.414 90 S N 0.065 115.963 115.700 0.331 0.000 2.547 90 S HA 0.546 5.016 4.470 -0.000 0.000 0.281 90 S C -1.284 173.202 174.600 -0.191 0.000 1.118 90 S CA -0.415 57.866 58.200 0.135 0.000 0.947 90 S CB 1.455 64.663 63.200 0.012 0.000 1.053 90 S HN 0.885 nan 8.310 nan 0.000 0.482 91 L N 3.364 124.114 121.223 -0.788 0.000 2.257 91 L HA 0.546 4.886 4.340 -0.000 0.000 0.290 91 L C -1.107 175.437 176.870 -0.543 0.000 1.044 91 L CA 0.080 54.285 54.840 -1.057 0.000 0.810 91 L CB 0.510 41.467 42.059 -1.836 0.000 1.193 91 L HN 0.493 nan 8.230 nan 0.000 0.425 92 D N 6.268 126.445 120.400 -0.372 0.000 2.168 92 D HA 0.482 5.122 4.640 -0.000 0.000 0.246 92 D C -0.523 175.584 176.300 -0.322 0.000 1.050 92 D CA 0.154 53.982 54.000 -0.286 0.000 0.857 92 D CB 2.138 42.819 40.800 -0.198 0.000 1.169 92 D HN 0.422 nan 8.370 nan 0.000 0.453 93 I N 1.317 121.670 120.570 -0.363 0.000 2.447 93 I HA 0.144 4.313 4.170 -0.000 0.000 0.287 93 I C 0.373 176.283 176.117 -0.346 0.000 1.023 93 I CA -0.684 60.320 61.300 -0.494 0.000 1.083 93 I CB 1.781 39.397 38.000 -0.640 0.000 1.245 93 I HN 0.203 nan 8.210 nan 0.000 0.434 94 S N 3.501 119.014 115.700 -0.312 0.000 2.654 94 S HA 0.707 5.176 4.470 -0.000 0.000 0.283 94 S C 0.819 175.297 174.600 -0.204 0.000 1.180 94 S CA 0.008 58.082 58.200 -0.210 0.000 1.021 94 S CB 1.631 64.737 63.200 -0.156 0.000 1.018 94 S HN 1.249 nan 8.310 nan 0.000 0.532 95 G N 0.505 109.221 108.800 -0.139 0.000 2.338 95 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.296 95 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.296 95 G C -0.167 174.665 174.900 -0.113 0.000 1.040 95 G CA 0.053 45.090 45.100 -0.106 0.000 1.004 95 G HN 1.099 nan 8.290 nan 0.000 0.509 96 L N -0.096 121.055 121.223 -0.121 0.000 2.678 96 L HA 0.150 4.490 4.340 -0.000 0.000 0.285 96 L C 0.845 177.689 176.870 -0.044 0.000 1.233 96 L CA 1.117 55.897 54.840 -0.101 0.000 0.920 96 L CB 0.326 42.335 42.059 -0.083 0.000 1.176 96 L HN 0.572 nan 8.230 nan 0.000 0.495 97 Q N 2.743 122.536 119.800 -0.011 0.000 2.297 97 Q HA 0.326 4.666 4.340 -0.000 0.000 0.268 97 Q C 1.064 177.100 176.000 0.061 0.000 1.045 97 Q CA -0.527 55.294 55.803 0.029 0.000 0.861 97 Q CB 1.692 30.462 28.738 0.054 0.000 1.344 97 Q HN 0.734 nan 8.270 nan 0.000 0.452 98 S N 1.159 116.892 115.700 0.055 0.000 2.387 98 S HA -0.252 4.218 4.470 -0.000 0.000 0.230 98 S C 1.524 176.184 174.600 0.100 0.000 1.035 98 S CA 2.075 60.313 58.200 0.065 0.000 1.014 98 S CB -0.212 63.013 63.200 0.042 0.000 0.836 98 S HN 0.762 nan 8.310 nan 0.000 0.466 99 E N 1.356 121.620 120.200 0.108 0.000 2.338 99 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 99 E C 0.713 177.497 176.600 0.306 0.000 1.007 99 E CA 1.244 57.730 56.400 0.143 0.000 0.849 99 E CB -0.229 29.538 29.700 0.112 0.000 0.774 99 E HN 0.333 nan 8.360 nan 0.000 0.506 100 D N 1.342 121.914 120.400 0.287 0.000 2.317 100 D HA -0.089 4.551 4.640 -0.000 0.000 0.211 100 D C 0.184 176.717 176.300 0.389 0.000 0.966 100 D CA 0.498 54.735 54.000 0.394 0.000 0.876 100 D CB -0.179 40.794 40.800 0.289 0.000 0.927 100 D HN 0.386 nan 8.370 nan 0.000 0.519 101 E N 0.549 120.918 120.200 0.280 0.000 2.606 101 E HA 0.227 4.576 4.350 -0.000 0.000 0.248 101 E C -0.554 176.191 176.600 0.242 0.000 1.005 101 E CA -0.188 56.353 56.400 0.236 0.000 0.946 101 E CB 0.232 30.029 29.700 0.161 0.000 0.928 101 E HN 0.139 nan 8.360 nan 0.000 0.494 102 A N 4.545 127.462 122.820 0.162 0.000 2.456 102 A HA 0.284 4.604 4.320 -0.000 0.000 0.294 102 A C -1.666 175.865 177.584 -0.088 0.000 1.057 102 A CA -0.941 51.050 52.037 -0.078 0.000 0.623 102 A CB 0.943 19.626 19.000 -0.529 0.000 1.338 102 A HN 0.583 nan 8.150 nan 0.000 0.464 103 D N 0.223 120.499 120.400 -0.208 0.000 2.210 103 D HA 0.583 5.223 4.640 -0.000 0.000 0.249 103 D C -1.428 174.657 176.300 -0.359 0.000 1.078 103 D CA 0.897 54.790 54.000 -0.178 0.000 0.875 103 D CB 0.777 41.510 40.800 -0.112 0.000 1.175 103 D HN 0.348 nan 8.370 nan 0.000 0.440 104 Y N 1.280 121.518 120.300 -0.103 0.000 2.331 104 Y HA 0.321 4.871 4.550 -0.000 0.000 0.334 104 Y C -0.559 175.348 175.900 0.011 0.000 0.960 104 Y CA -0.878 57.272 58.100 0.084 0.000 1.130 104 Y CB 1.121 39.687 38.460 0.177 0.000 1.164 104 Y HN 0.241 nan 8.280 nan 0.000 0.458 105 Y N 2.293 122.857 120.300 0.440 0.000 2.352 105 Y HA 0.488 5.038 4.550 -0.000 0.000 0.339 105 Y C 0.502 176.580 175.900 0.297 0.000 0.992 105 Y CA -1.281 57.028 58.100 0.347 0.000 1.100 105 Y CB 1.040 39.666 38.460 0.276 0.000 1.192 105 Y HN 0.724 nan 8.280 nan 0.000 0.458 106 c N 0.919 119.505 118.600 -0.023 0.000 2.403 106 c HA 0.990 5.560 4.570 -0.000 0.000 0.361 106 c C 0.203 174.202 174.090 -0.151 0.000 1.274 106 c CA -0.583 55.367 56.329 -0.631 0.000 2.433 106 c CB 0.313 42.084 42.510 -1.232 0.000 2.323 106 c HN 1.040 nan 8.230 nan 0.000 0.614 107 A N 0.465 123.122 122.820 -0.272 0.000 2.605 107 A HA 0.984 5.304 4.320 -0.000 0.000 0.294 107 A C -0.732 176.625 177.584 -0.378 0.000 1.062 107 A CA 0.136 51.917 52.037 -0.426 0.000 0.682 107 A CB 0.879 19.541 19.000 -0.564 0.000 1.278 107 A HN 2.774 nan 8.150 nan 0.000 0.410 108 A N 0.589 123.057 122.820 -0.585 0.000 2.599 108 A HA 0.603 4.923 4.320 -0.000 0.000 0.294 108 A C -1.228 176.228 177.584 -0.214 0.000 1.055 108 A CA -0.337 51.577 52.037 -0.206 0.000 0.683 108 A CB 0.493 19.449 19.000 -0.072 0.000 1.278 108 A HN 1.812 nan 8.150 nan 0.000 0.412 109 W N 2.751 124.040 121.300 -0.019 0.000 2.210 109 W HA 0.294 4.954 4.660 -0.000 0.000 0.330 109 W C -1.079 175.417 176.519 -0.038 0.000 1.334 109 W CA 0.873 58.243 57.345 0.042 0.000 1.227 109 W CB 0.763 30.283 29.460 0.101 0.000 1.178 109 W HN 0.759 nan 8.180 nan 0.000 0.560 110 D N 4.395 124.413 120.400 -0.637 0.000 2.303 110 D HA 0.022 4.662 4.640 -0.000 0.000 0.236 110 D C 0.523 176.544 176.300 -0.465 0.000 1.068 110 D CA -0.251 53.495 54.000 -0.422 0.000 0.830 110 D CB 1.226 41.812 40.800 -0.357 0.000 1.109 110 D HN 0.368 nan 8.370 nan 0.000 0.496 111 D N 1.471 121.814 120.400 -0.094 0.000 2.178 111 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 111 D C 1.289 177.582 176.300 -0.013 0.000 0.974 111 D CA 0.665 54.701 54.000 0.060 0.000 0.841 111 D CB 0.193 41.061 40.800 0.114 0.000 0.953 111 D HN 0.462 nan 8.370 nan 0.000 0.478 135 S N 1.347 116.894 115.700 -0.255 0.000 3.524 135 S HA -0.182 4.288 4.470 -0.000 0.000 0.377 135 S C 0.273 174.492 174.600 -0.636 0.000 0.949 135 S CA 1.267 59.318 58.200 -0.249 0.000 1.264 135 S CB -0.994 62.265 63.200 0.099 0.000 0.918 135 S HN 0.535 nan 8.310 nan 0.000 0.517 136 E N -0.749 118.728 120.200 -1.205 0.000 2.372 136 E HA 0.435 4.785 4.350 -0.000 0.000 0.279 136 E C -1.030 175.034 176.600 -0.892 0.000 0.946 136 E CA -0.799 55.066 56.400 -0.891 0.000 0.769 136 E CB 1.309 30.779 29.700 -0.384 0.000 1.230 136 E HN 0.172 nan 8.360 nan 0.000 0.442 137 F N 3.135 122.772 119.950 -0.523 0.000 2.438 137 F HA 0.323 4.850 4.527 -0.000 0.000 0.356 137 F C -1.112 174.517 175.800 -0.285 0.000 1.099 137 F CA -0.279 57.573 58.000 -0.247 0.000 1.185 137 F CB 0.271 39.252 39.000 -0.032 0.000 1.115 137 F HN 0.221 nan 8.300 nan 0.000 0.526 138 L N 7.071 127.793 121.223 -0.835 0.000 2.329 138 L HA 0.464 4.804 4.340 -0.000 0.000 0.279 138 L C -0.934 175.436 176.870 -0.833 0.000 1.014 138 L CA -0.592 53.887 54.840 -0.601 0.000 0.814 138 L CB 1.329 43.157 42.059 -0.386 0.000 1.257 138 L HN 0.435 nan 8.230 nan 0.000 0.424 139 F N 0.541 120.287 119.950 -0.341 0.000 2.432 139 F HA 0.650 5.177 4.527 -0.000 0.000 0.329 139 F C 1.216 176.954 175.800 -0.103 0.000 1.076 139 F CA -0.407 57.459 58.000 -0.223 0.000 1.018 139 F CB 1.404 40.313 39.000 -0.152 0.000 1.201 139 F HN 0.554 nan 8.300 nan 0.000 0.489 140 G N -0.063 108.842 108.800 0.175 0.000 2.699 140 G HA2 0.248 4.208 3.960 -0.000 0.000 0.246 140 G HA3 0.248 4.208 3.960 -0.000 0.000 0.246 140 G C 0.872 175.922 174.900 0.250 0.000 1.219 140 G CA 0.013 45.199 45.100 0.143 0.000 0.866 140 G HN 0.781 nan 8.290 nan 0.000 0.572 141 T N -2.182 112.458 114.554 0.144 0.000 3.072 141 T HA 0.371 4.721 4.350 -0.000 0.000 0.266 141 T C 1.289 176.042 174.700 0.089 0.000 1.127 141 T CA 0.895 63.075 62.100 0.134 0.000 1.107 141 T CB -0.449 68.459 68.868 0.067 0.000 0.910 141 T HN 2.283 nan 8.240 nan 0.000 0.513 142 G N 0.042 108.806 108.800 -0.060 0.000 2.785 142 G HA2 0.082 4.042 3.960 -0.000 0.000 0.686 142 G HA3 0.082 4.042 3.960 -0.000 0.000 0.686 142 G C -0.614 174.158 174.900 -0.215 0.000 1.155 142 G CA -0.605 44.187 45.100 -0.514 0.000 0.760 142 G HN 0.491 nan 8.290 nan 0.000 0.624 143 T N 3.001 117.460 114.554 -0.158 0.000 2.812 143 T HA 0.529 4.879 4.350 -0.000 0.000 0.282 143 T C 0.245 174.961 174.700 0.027 0.000 0.990 143 T CA -0.760 61.338 62.100 -0.004 0.000 0.960 143 T CB 1.291 70.212 68.868 0.087 0.000 0.948 143 T HN 0.637 nan 8.240 nan 0.000 0.438 144 K N 2.696 123.111 120.400 0.024 0.000 2.316 144 K HA 0.389 4.709 4.320 -0.000 0.000 0.289 144 K C -0.564 176.092 176.600 0.093 0.000 1.070 144 K CA -0.846 55.474 56.287 0.054 0.000 0.928 144 K CB 0.832 33.352 32.500 0.033 0.000 1.039 144 K HN 0.260 nan 8.250 nan 0.000 0.480 145 L N 3.431 124.752 121.223 0.163 0.000 2.264 145 L HA 0.243 4.583 4.340 -0.000 0.000 0.289 145 L C -0.454 176.485 176.870 0.115 0.000 1.044 145 L CA 0.236 55.161 54.840 0.142 0.000 0.807 145 L CB 1.182 43.368 42.059 0.211 0.000 1.192 145 L HN 0.713 nan 8.230 nan 0.000 0.425 146 T N 2.329 116.924 114.554 0.070 0.000 2.792 146 T HA 0.596 4.946 4.350 -0.000 0.000 0.280 146 T C -0.367 174.360 174.700 0.044 0.000 0.990 146 T CA -0.764 61.371 62.100 0.059 0.000 0.960 146 T CB 1.177 70.071 68.868 0.042 0.000 0.939 146 T HN 0.324 nan 8.240 nan 0.000 0.439 147 V N 5.191 125.135 119.914 0.050 0.000 2.389 147 V HA 0.212 4.332 4.120 -0.000 0.000 0.264 147 V C 0.490 176.599 176.094 0.025 0.000 1.049 147 V CA -0.842 61.478 62.300 0.034 0.000 0.932 147 V CB -0.025 31.824 31.823 0.043 0.000 1.011 147 V HN 0.738 nan 8.190 nan 0.000 0.475 148 L N 0.000 121.231 121.223 0.014 0.000 2.949 148 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 148 L CA 0.000 54.846 54.840 0.010 0.000 0.813 148 L CB 0.000 42.061 42.059 0.004 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502