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 1tr0_1_A DATA FIRST_RESID 3 DATA SEQUENCE TRTPKLVKHT LLTRFKDEIT REQIDNYIND YTNLLDLIPS MKSFNWGTDL DATA SEQUENCE GMESAELNRG YTHAFESTFE SKSGLQEYLD SAALAAFAEG FLPTLSQRLV DATA SEQUENCE IDYFLY 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.706 174.700 0.009 0.000 1.109 3 T CA 0.000 62.105 62.100 0.008 0.000 1.349 3 T CB 0.000 68.874 68.868 0.009 0.000 0.612 4 R N 0.501 121.008 120.500 0.012 0.000 2.531 4 R HA 0.658 4.998 4.340 0.000 0.000 0.273 4 R C -0.444 175.865 176.300 0.015 0.000 1.070 4 R CA -0.377 55.731 56.100 0.014 0.000 1.112 4 R CB 0.595 30.905 30.300 0.018 0.000 1.049 4 R HN 0.624 nan 8.270 nan 0.000 0.508 5 T N 4.116 118.679 114.554 0.015 0.000 2.893 5 T HA 0.272 4.622 4.350 0.000 0.000 0.324 5 T C -1.988 172.726 174.700 0.023 0.000 1.082 5 T CA -1.341 60.769 62.100 0.017 0.000 0.983 5 T CB 0.885 69.761 68.868 0.014 0.000 1.005 5 T HN 0.474 nan 8.240 nan 0.000 0.475 6 P HA 0.366 nan 4.420 nan 0.000 0.272 6 P C -0.617 176.714 177.300 0.052 0.000 1.230 6 P CA -0.706 62.423 63.100 0.048 0.000 0.788 6 P CB 0.897 32.632 31.700 0.059 0.000 0.949 7 K N 1.993 122.431 120.400 0.064 0.000 2.264 7 K HA 0.314 4.634 4.320 0.000 0.000 0.277 7 K C -0.173 176.551 176.600 0.207 0.000 1.067 7 K CA -0.270 56.063 56.287 0.076 0.000 0.900 7 K CB -0.559 31.891 32.500 -0.083 0.000 1.124 7 K HN 0.378 nan 8.250 nan 0.000 0.469 8 L N 3.490 124.799 121.223 0.144 0.000 2.461 8 L HA 0.249 4.589 4.340 0.000 0.000 0.272 8 L C -0.160 176.776 176.870 0.110 0.000 1.197 8 L CA -0.751 54.155 54.840 0.110 0.000 0.836 8 L CB 0.855 42.935 42.059 0.035 0.000 1.105 8 L HN 0.259 nan 8.230 nan 0.000 0.477 9 V N 2.239 122.165 119.914 0.020 0.000 2.417 9 V HA 0.302 4.422 4.120 0.000 0.000 0.291 9 V C -0.041 175.991 176.094 -0.103 0.000 1.024 9 V CA -0.699 61.515 62.300 -0.143 0.000 0.861 9 V CB 1.651 33.355 31.823 -0.198 0.000 0.985 9 V HN 0.561 nan 8.190 nan 0.000 0.436 10 K N 3.660 123.865 120.400 -0.326 0.000 2.213 10 K HA 0.352 4.672 4.320 0.000 0.000 0.270 10 K C -0.496 175.890 176.600 -0.357 0.000 1.002 10 K CA -0.297 55.747 56.287 -0.404 0.000 0.868 10 K CB 0.550 32.570 32.500 -0.801 0.000 1.093 10 K HN 0.767 nan 8.250 nan 0.000 0.454 11 H N 3.455 122.445 119.070 -0.133 0.000 2.623 11 H HA 0.355 4.911 4.556 0.000 0.000 0.299 11 H C -1.066 174.297 175.328 0.059 0.000 1.052 11 H CA -0.326 55.722 56.048 -0.000 0.000 1.231 11 H CB 0.756 30.605 29.762 0.146 0.000 1.389 11 H HN 0.560 nan 8.280 nan 0.000 0.469 12 T N 6.774 121.225 114.554 -0.171 0.000 2.770 12 T HA 0.239 4.589 4.350 0.000 0.000 0.283 12 T C -0.467 174.203 174.700 -0.051 0.000 0.988 12 T CA -0.627 61.465 62.100 -0.013 0.000 0.957 12 T CB 0.960 69.907 68.868 0.132 0.000 0.930 12 T HN 0.426 nan 8.240 nan 0.000 0.443 13 L N 5.498 126.799 121.223 0.130 0.000 2.325 13 L HA 0.631 4.971 4.340 0.000 0.000 0.281 13 L C -1.322 175.742 176.870 0.324 0.000 1.004 13 L CA -0.555 54.432 54.840 0.245 0.000 0.823 13 L CB 0.740 43.097 42.059 0.496 0.000 1.236 13 L HN 0.567 nan 8.230 nan 0.000 0.415 14 L N 4.655 125.962 121.223 0.139 0.000 2.309 14 L HA 0.741 5.081 4.340 0.000 0.000 0.282 14 L C 0.181 177.227 176.870 0.294 0.000 1.036 14 L CA -0.522 54.375 54.840 0.096 0.000 0.806 14 L CB 1.801 43.633 42.059 -0.378 0.000 1.220 14 L HN 0.764 nan 8.230 nan 0.000 0.429 15 T N 0.094 114.901 114.554 0.422 0.000 2.901 15 T HA 0.646 4.996 4.350 0.000 0.000 0.293 15 T C -0.721 174.068 174.700 0.148 0.000 1.084 15 T CA -0.976 61.271 62.100 0.244 0.000 1.008 15 T CB 2.671 71.478 68.868 -0.102 0.000 1.170 15 T HN 0.652 nan 8.240 nan 0.000 0.509 16 R N 0.895 121.307 120.500 -0.148 0.000 2.574 16 R HA 0.586 4.926 4.340 0.000 0.000 0.288 16 R C -1.594 174.497 176.300 -0.348 0.000 1.004 16 R CA -0.829 55.175 56.100 -0.160 0.000 0.895 16 R CB 1.254 31.451 30.300 -0.171 0.000 1.191 16 R HN 0.624 nan 8.270 nan 0.000 0.444 17 F N 2.734 122.695 119.950 0.018 0.000 2.384 17 F HA 0.354 4.881 4.527 0.000 0.000 0.338 17 F C 0.833 176.610 175.800 -0.039 0.000 1.103 17 F CA -0.321 57.651 58.000 -0.048 0.000 1.157 17 F CB 1.039 40.017 39.000 -0.036 0.000 1.167 17 F HN 0.243 nan 8.300 nan 0.000 0.529 18 K N 1.741 122.200 120.400 0.099 0.000 2.469 18 K HA -0.066 4.254 4.320 0.000 0.000 0.274 18 K C 0.358 177.004 176.600 0.077 0.000 0.983 18 K CA -0.053 56.263 56.287 0.048 0.000 0.974 18 K CB 0.394 32.902 32.500 0.013 0.000 0.913 18 K HN 0.563 nan 8.250 nan 0.000 0.493 19 D N 2.144 122.572 120.400 0.048 0.000 2.182 19 D HA -0.192 4.448 4.640 0.000 0.000 0.201 19 D C 1.660 177.987 176.300 0.044 0.000 0.986 19 D CA 1.339 55.368 54.000 0.049 0.000 0.847 19 D CB 0.150 40.968 40.800 0.030 0.000 0.942 19 D HN 0.643 nan 8.370 nan 0.000 0.467 20 E N 0.514 120.734 120.200 0.034 0.000 2.435 20 E HA -0.104 4.246 4.350 0.000 0.000 0.195 20 E C 0.498 177.116 176.600 0.029 0.000 1.029 20 E CA 0.106 56.522 56.400 0.026 0.000 0.865 20 E CB 0.078 29.788 29.700 0.017 0.000 0.833 20 E HN 0.162 nan 8.360 nan 0.000 0.510 21 I N 3.942 124.537 120.570 0.041 0.000 2.533 21 I HA 0.016 4.186 4.170 0.000 0.000 0.284 21 I C 0.974 177.096 176.117 0.009 0.000 1.109 21 I CA -0.004 61.315 61.300 0.033 0.000 1.412 21 I CB 0.469 38.501 38.000 0.053 0.000 1.396 21 I HN -0.015 nan 8.210 nan 0.000 0.543 22 T N 3.749 118.303 114.554 -0.000 0.000 2.882 22 T HA 0.231 4.581 4.350 0.000 0.000 0.287 22 T C 1.318 175.998 174.700 -0.034 0.000 1.014 22 T CA -0.621 61.475 62.100 -0.007 0.000 1.049 22 T CB 1.654 70.521 68.868 -0.002 0.000 1.001 22 T HN 0.610 nan 8.240 nan 0.000 0.525 23 R N 0.677 121.168 120.500 -0.015 0.000 2.119 23 R HA -0.192 4.148 4.340 0.000 0.000 0.246 23 R C 1.897 178.183 176.300 -0.024 0.000 1.146 23 R CA 2.225 58.318 56.100 -0.013 0.000 0.962 23 R CB -0.522 29.792 30.300 0.022 0.000 0.863 23 R HN 0.832 nan 8.270 nan 0.000 0.442 24 E N 0.362 120.552 120.200 -0.017 0.000 2.058 24 E HA -0.201 4.149 4.350 0.000 0.000 0.194 24 E C 2.167 178.737 176.600 -0.049 0.000 0.997 24 E CA 1.565 57.950 56.400 -0.025 0.000 0.801 24 E CB -0.123 29.564 29.700 -0.021 0.000 0.746 24 E HN 0.446 nan 8.360 nan 0.000 0.450 25 Q N -0.201 119.572 119.800 -0.046 0.000 2.084 25 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 25 Q C 2.250 178.244 176.000 -0.010 0.000 0.978 25 Q CA 1.128 56.906 55.803 -0.041 0.000 0.844 25 Q CB -0.118 28.643 28.738 0.039 0.000 0.898 25 Q HN 0.338 nan 8.270 nan 0.000 0.426 26 I N 0.839 121.355 120.570 -0.090 0.000 2.252 26 I HA -0.264 3.906 4.170 0.000 0.000 0.245 26 I C 1.558 177.629 176.117 -0.076 0.000 1.102 26 I CA 0.937 62.109 61.300 -0.213 0.000 1.385 26 I CB -0.215 37.474 38.000 -0.518 0.000 1.064 26 I HN 0.139 nan 8.210 nan 0.000 0.414 27 D N 0.861 121.230 120.400 -0.052 0.000 2.117 27 D HA -0.162 4.478 4.640 0.000 0.000 0.197 27 D C 1.930 178.214 176.300 -0.028 0.000 0.987 27 D CA 1.137 55.127 54.000 -0.017 0.000 0.829 27 D CB -0.430 40.376 40.800 0.010 0.000 0.961 27 D HN 0.289 nan 8.370 nan 0.000 0.460 28 N N -0.176 118.481 118.700 -0.072 0.000 2.142 28 N HA -0.126 4.614 4.740 0.000 0.000 0.186 28 N C 1.936 177.366 175.510 -0.134 0.000 1.023 28 N CA 0.596 53.567 53.050 -0.131 0.000 0.852 28 N CB -0.426 37.928 38.487 -0.221 0.000 0.998 28 N HN 0.377 nan 8.380 nan 0.000 0.424 29 Y N 1.447 121.769 120.300 0.036 0.000 2.181 29 Y HA -0.033 4.517 4.550 0.000 0.000 0.288 29 Y C 2.367 178.302 175.900 0.059 0.000 1.146 29 Y CA 0.668 58.836 58.100 0.114 0.000 1.164 29 Y CB -0.159 38.458 38.460 0.262 0.000 0.982 29 Y HN -0.002 nan 8.280 nan 0.000 0.515 30 I N -0.040 120.607 120.570 0.130 0.000 2.286 30 I HA -0.320 3.850 4.170 0.000 0.000 0.248 30 I C 1.715 177.808 176.117 -0.040 0.000 1.115 30 I CA 1.021 62.313 61.300 -0.014 0.000 1.392 30 I CB -0.396 37.449 38.000 -0.257 0.000 1.065 30 I HN 0.313 nan 8.210 nan 0.000 0.418 31 N N 0.936 119.626 118.700 -0.017 0.000 2.188 31 N HA -0.167 4.573 4.740 0.000 0.000 0.184 31 N C 1.400 176.876 175.510 -0.057 0.000 1.018 31 N CA 1.323 54.362 53.050 -0.019 0.000 0.858 31 N CB -0.422 38.059 38.487 -0.009 0.000 0.989 31 N HN 0.323 nan 8.380 nan 0.000 0.426 32 D N -0.154 120.229 120.400 -0.029 0.000 2.144 32 D HA -0.138 4.503 4.640 0.000 0.000 0.199 32 D C 1.750 177.866 176.300 -0.307 0.000 0.984 32 D CA 0.625 54.603 54.000 -0.037 0.000 0.834 32 D CB -0.394 40.522 40.800 0.192 0.000 0.955 32 D HN 0.425 nan 8.370 nan 0.000 0.465 33 Y N 1.173 121.073 120.300 -0.666 0.000 2.163 33 Y HA -0.240 4.311 4.550 0.000 0.000 0.288 33 Y C 2.364 177.638 175.900 -1.043 0.000 1.136 33 Y CA 1.215 58.575 58.100 -1.234 0.000 1.147 33 Y CB 0.120 37.977 38.460 -1.004 0.000 0.987 33 Y HN -0.061 nan 8.280 nan 0.000 0.509 34 T N 0.313 114.511 114.554 -0.593 0.000 2.759 34 T HA -0.251 4.099 4.350 0.000 0.000 0.269 34 T C 1.427 175.931 174.700 -0.328 0.000 1.042 34 T CA 1.635 63.431 62.100 -0.507 0.000 1.140 34 T CB -0.554 68.283 68.868 -0.051 0.000 0.864 34 T HN 0.348 nan 8.240 nan 0.000 0.455 35 N N 0.906 119.463 118.700 -0.238 0.000 2.272 35 N HA -0.021 4.719 4.740 0.000 0.000 0.185 35 N C 1.602 177.009 175.510 -0.172 0.000 1.014 35 N CA 0.714 53.669 53.050 -0.158 0.000 0.870 35 N CB -0.508 37.911 38.487 -0.114 0.000 0.975 35 N HN 0.387 nan 8.380 nan 0.000 0.433 36 L N -0.171 120.896 121.223 -0.260 0.000 2.127 36 L HA -0.166 4.174 4.340 0.000 0.000 0.211 36 L C 2.183 178.993 176.870 -0.100 0.000 1.089 36 L CA 0.616 55.352 54.840 -0.173 0.000 0.757 36 L CB -0.473 41.479 42.059 -0.178 0.000 0.899 36 L HN 0.295 nan 8.230 nan 0.000 0.434 37 L N 0.071 121.200 121.223 -0.156 0.000 2.021 37 L HA -0.314 4.026 4.340 0.000 0.000 0.215 37 L C 2.255 179.097 176.870 -0.046 0.000 1.074 37 L CA 1.897 56.683 54.840 -0.089 0.000 0.760 37 L CB -0.379 41.634 42.059 -0.078 0.000 0.889 37 L HN 0.339 nan 8.230 nan 0.000 0.433 38 D N -0.570 119.799 120.400 -0.051 0.000 2.183 38 D HA -0.142 4.498 4.640 0.000 0.000 0.203 38 D C 2.143 178.431 176.300 -0.020 0.000 0.969 38 D CA 0.934 54.916 54.000 -0.030 0.000 0.842 38 D CB 0.111 40.892 40.800 -0.030 0.000 0.957 38 D HN 0.252 nan 8.370 nan 0.000 0.484 39 L N -0.277 120.931 121.223 -0.024 0.000 2.375 39 L HA 0.192 4.532 4.340 0.000 0.000 0.215 39 L C 0.502 177.379 176.870 0.012 0.000 1.108 39 L CA 0.278 55.110 54.840 -0.013 0.000 0.830 39 L CB 0.194 42.236 42.059 -0.028 0.000 0.959 39 L HN 0.009 nan 8.230 nan 0.000 0.457 40 I N 0.704 121.297 120.570 0.038 0.000 2.428 40 I HA 0.180 4.350 4.170 0.000 0.000 0.279 40 I C -1.622 174.550 176.117 0.091 0.000 1.040 40 I CA -1.635 59.723 61.300 0.096 0.000 1.171 40 I CB 1.640 39.769 38.000 0.214 0.000 1.312 40 I HN -0.212 nan 8.210 nan 0.000 0.470 41 P HA -0.178 nan 4.420 nan 0.000 0.218 41 P C 1.572 178.915 177.300 0.071 0.000 1.148 41 P CA 1.204 64.335 63.100 0.053 0.000 0.822 41 P CB 0.169 31.895 31.700 0.044 0.000 0.784 42 S N -2.110 113.668 115.700 0.130 0.000 2.474 42 S HA -0.043 4.427 4.470 0.000 0.000 0.235 42 S C 1.009 175.722 174.600 0.188 0.000 0.997 42 S CA 0.244 58.558 58.200 0.191 0.000 0.949 42 S CB -0.990 62.363 63.200 0.256 0.000 0.766 42 S HN 0.088 nan 8.310 nan 0.000 0.517 43 M N 1.843 121.488 119.600 0.074 0.000 2.188 43 M HA 0.209 4.689 4.480 0.000 0.000 0.354 43 M C 0.404 176.567 176.300 -0.229 0.000 1.342 43 M CA -0.238 54.885 55.300 -0.294 0.000 1.117 43 M CB 0.694 33.156 32.600 -0.231 0.000 1.670 43 M HN -0.040 nan 8.290 nan 0.000 0.466 44 K N 1.727 121.933 120.400 -0.324 0.000 2.313 44 K HA 0.206 4.526 4.320 0.000 0.000 0.197 44 K C 0.208 176.718 176.600 -0.150 0.000 1.061 44 K CA 0.484 56.665 56.287 -0.178 0.000 0.980 44 K CB 0.372 32.785 32.500 -0.145 0.000 0.888 44 K HN 0.779 nan 8.250 nan 0.000 0.502 45 S N -0.840 114.741 115.700 -0.197 0.000 2.588 45 S HA 0.660 5.130 4.470 0.000 0.000 0.269 45 S C -1.476 173.100 174.600 -0.041 0.000 1.157 45 S CA -0.988 57.153 58.200 -0.098 0.000 0.824 45 S CB 1.463 64.609 63.200 -0.091 0.000 1.126 45 S HN 0.068 nan 8.310 nan 0.000 0.464 46 F N 1.593 121.461 119.950 -0.136 0.000 2.588 46 F HA 0.663 5.190 4.527 0.000 0.000 0.318 46 F C -1.526 174.262 175.800 -0.020 0.000 1.155 46 F CA -0.288 57.648 58.000 -0.107 0.000 0.967 46 F CB 1.526 40.451 39.000 -0.126 0.000 1.236 46 F HN 0.803 nan 8.300 nan 0.000 0.455 47 N N 5.519 123.848 118.700 -0.617 0.000 2.357 47 N HA 0.452 5.192 4.740 0.000 0.000 0.284 47 N C -1.923 173.246 175.510 -0.568 0.000 1.236 47 N CA -0.396 52.369 53.050 -0.476 0.000 0.774 47 N CB 2.868 41.186 38.487 -0.281 0.000 1.534 47 N HN 0.766 nan 8.380 nan 0.000 0.478 48 W N -0.221 120.796 121.300 -0.472 0.000 3.137 48 W HA 0.758 5.418 4.660 0.000 0.000 0.324 48 W C -1.229 175.143 176.519 -0.246 0.000 1.253 48 W CA -0.911 56.199 57.345 -0.393 0.000 1.183 48 W CB 0.889 30.202 29.460 -0.244 0.000 1.424 48 W HN 0.605 nan 8.180 nan 0.000 0.566 49 G N 0.622 109.262 108.800 -0.265 0.000 2.606 49 G HA2 0.625 4.585 3.960 0.000 0.000 0.300 49 G HA3 0.625 4.585 3.960 0.000 0.000 0.300 49 G C -1.449 173.365 174.900 -0.143 0.000 1.360 49 G CA -0.364 44.491 45.100 -0.409 0.000 0.783 49 G HN 0.818 nan 8.290 nan 0.000 0.484 50 T N -1.924 112.517 114.554 -0.189 0.000 2.887 50 T HA 0.530 4.880 4.350 0.000 0.000 0.288 50 T C -0.574 174.048 174.700 -0.129 0.000 1.021 50 T CA -0.505 61.475 62.100 -0.201 0.000 1.000 50 T CB 1.970 70.699 68.868 -0.232 0.000 1.034 50 T HN 0.603 nan 8.240 nan 0.000 0.467 51 D N 1.281 121.626 120.400 -0.091 0.000 2.793 51 D HA -0.090 4.550 4.640 0.000 0.000 0.230 51 D C 0.852 177.126 176.300 -0.044 0.000 1.139 51 D CA 0.199 54.173 54.000 -0.044 0.000 0.838 51 D CB 0.087 40.883 40.800 -0.007 0.000 1.149 51 D HN 0.590 nan 8.370 nan 0.000 0.526 52 L N 3.415 124.612 121.223 -0.044 0.000 2.478 52 L HA 0.111 4.451 4.340 0.000 0.000 0.223 52 L C 1.968 178.823 176.870 -0.024 0.000 1.140 52 L CA 0.521 55.336 54.840 -0.041 0.000 0.842 52 L CB -0.411 41.620 42.059 -0.047 0.000 0.953 52 L HN 0.819 nan 8.230 nan 0.000 0.452 53 G N -0.054 108.738 108.800 -0.015 0.000 2.160 53 G HA2 -0.328 3.632 3.960 0.000 0.000 0.244 53 G HA3 -0.328 3.632 3.960 0.000 0.000 0.244 53 G C 0.609 175.505 174.900 -0.006 0.000 1.022 53 G CA 0.528 45.625 45.100 -0.006 0.000 0.741 53 G HN 0.368 nan 8.290 nan 0.000 0.508 54 M N -0.380 119.214 119.600 -0.010 0.000 2.441 54 M HA 0.259 4.739 4.480 0.000 0.000 0.244 54 M C 0.770 177.067 176.300 -0.006 0.000 1.122 54 M CA 0.437 55.731 55.300 -0.010 0.000 1.041 54 M CB 0.284 32.875 32.600 -0.015 0.000 1.438 54 M HN 0.151 nan 8.290 nan 0.000 0.484 55 E N 0.562 120.760 120.200 -0.003 0.000 2.239 55 E HA 0.272 4.622 4.350 0.000 0.000 0.261 55 E C -0.491 176.111 176.600 0.004 0.000 1.016 55 E CA -0.356 56.044 56.400 -0.000 0.000 0.882 55 E CB 1.360 31.061 29.700 0.002 0.000 1.190 55 E HN -0.083 nan 8.360 nan 0.000 0.415 56 S N 0.190 115.892 115.700 0.004 0.000 2.558 56 S HA 0.014 4.484 4.470 0.000 0.000 0.293 56 S C 1.201 175.807 174.600 0.010 0.000 1.292 56 S CA 0.380 58.583 58.200 0.006 0.000 1.063 56 S CB 0.413 63.617 63.200 0.006 0.000 0.831 56 S HN 0.561 nan 8.310 nan 0.000 0.499 57 A N 4.292 127.118 122.820 0.010 0.000 1.978 57 A HA -0.119 4.201 4.320 0.000 0.000 0.220 57 A C 2.093 179.688 177.584 0.017 0.000 1.170 57 A CA 1.636 53.681 52.037 0.013 0.000 0.636 57 A CB -0.493 18.514 19.000 0.011 0.000 0.810 57 A HN 0.965 nan 8.150 nan 0.000 0.448 58 E N 0.595 120.805 120.200 0.016 0.000 2.358 58 E HA -0.064 4.287 4.350 0.000 0.000 0.195 58 E C 1.721 178.340 176.600 0.030 0.000 1.010 58 E CA 0.640 57.052 56.400 0.020 0.000 0.856 58 E CB -0.603 29.107 29.700 0.016 0.000 0.795 58 E HN 0.620 nan 8.360 nan 0.000 0.504 59 L N 2.149 123.389 121.223 0.029 0.000 2.201 59 L HA -0.138 4.202 4.340 0.000 0.000 0.212 59 L C 2.269 179.171 176.870 0.054 0.000 1.105 59 L CA 1.434 56.294 54.840 0.033 0.000 0.775 59 L CB -0.698 41.373 42.059 0.020 0.000 0.913 59 L HN 0.243 nan 8.230 nan 0.000 0.440 60 N N 0.158 118.898 118.700 0.066 0.000 2.515 60 N HA -0.179 4.561 4.740 0.000 0.000 0.185 60 N C 0.218 175.847 175.510 0.197 0.000 1.109 60 N CA 0.209 53.327 53.050 0.114 0.000 0.903 60 N CB -0.041 38.506 38.487 0.101 0.000 0.969 60 N HN 0.129 nan 8.380 nan 0.000 0.450 61 R N -0.423 120.152 120.500 0.126 0.000 3.641 61 R HA -0.165 4.175 4.340 0.000 0.000 0.286 61 R C 1.125 177.416 176.300 -0.016 0.000 1.153 61 R CA 0.913 57.079 56.100 0.109 0.000 0.775 61 R CB -2.695 27.730 30.300 0.210 0.000 1.215 61 R HN 0.651 nan 8.270 nan 0.000 0.474 62 G N -1.809 106.977 108.800 -0.023 0.000 2.199 62 G HA2 -0.396 3.564 3.960 0.000 0.000 0.254 62 G HA3 -0.396 3.564 3.960 0.000 0.000 0.254 62 G C 0.052 174.864 174.900 -0.147 0.000 0.982 62 G CA 0.459 45.489 45.100 -0.116 0.000 0.632 62 G HN 0.405 nan 8.290 nan 0.000 0.529 63 Y N 1.469 121.789 120.300 0.034 0.000 2.377 63 Y HA 0.393 4.943 4.550 0.000 0.000 0.330 63 Y C 2.060 178.001 175.900 0.068 0.000 1.108 63 Y CA 0.774 58.904 58.100 0.051 0.000 1.308 63 Y CB 1.252 39.740 38.460 0.047 0.000 1.216 63 Y HN 0.208 nan 8.280 nan 0.000 0.518 64 T N -1.962 112.751 114.554 0.265 0.000 3.018 64 T HA 0.155 4.505 4.350 0.000 0.000 0.246 64 T C 0.205 174.940 174.700 0.058 0.000 1.026 64 T CA 0.239 62.455 62.100 0.192 0.000 1.081 64 T CB 0.069 69.118 68.868 0.301 0.000 0.970 64 T HN 0.543 nan 8.240 nan 0.000 0.475 65 H N 0.695 119.875 119.070 0.184 0.000 2.572 65 H HA 0.732 5.288 4.556 0.000 0.000 0.359 65 H C -1.109 174.182 175.328 -0.062 0.000 1.134 65 H CA -0.869 55.221 56.048 0.071 0.000 1.187 65 H CB 2.156 32.037 29.762 0.198 0.000 1.597 65 H HN 0.404 nan 8.280 nan 0.000 0.524 66 A N 3.320 126.041 122.820 -0.164 0.000 2.356 66 A HA 0.629 4.949 4.320 0.000 0.000 0.310 66 A C -1.488 175.907 177.584 -0.315 0.000 1.075 66 A CA -0.588 51.371 52.037 -0.129 0.000 0.746 66 A CB 0.547 19.503 19.000 -0.074 0.000 1.221 66 A HN 0.495 nan 8.150 nan 0.000 0.443 67 F N 1.024 121.098 119.950 0.207 0.000 2.499 67 F HA 0.419 4.946 4.527 0.000 0.000 0.333 67 F C 0.311 176.111 175.800 0.000 0.000 1.138 67 F CA -0.172 57.883 58.000 0.091 0.000 0.945 67 F CB 2.244 41.428 39.000 0.308 0.000 1.181 67 F HN 0.569 nan 8.300 nan 0.000 0.435 68 E N 2.111 122.264 120.200 -0.078 0.000 2.129 68 E HA 0.485 4.835 4.350 0.000 0.000 0.268 68 E C -0.994 175.562 176.600 -0.072 0.000 0.900 68 E CA -0.622 55.743 56.400 -0.058 0.000 0.755 68 E CB 1.873 31.504 29.700 -0.114 0.000 1.117 68 E HN 0.411 nan 8.360 nan 0.000 0.410 69 S N 1.830 117.577 115.700 0.078 0.000 2.478 69 S HA 0.407 4.877 4.470 0.000 0.000 0.312 69 S C -0.423 174.035 174.600 -0.237 0.000 1.094 69 S CA -0.657 57.529 58.200 -0.024 0.000 1.081 69 S CB 1.706 64.951 63.200 0.074 0.000 1.007 69 S HN 0.327 nan 8.310 nan 0.000 0.475 70 T N 3.792 118.057 114.554 -0.482 0.000 2.797 70 T HA 0.668 5.018 4.350 0.000 0.000 0.279 70 T C -0.868 173.334 174.700 -0.830 0.000 0.991 70 T CA -0.244 61.596 62.100 -0.433 0.000 0.979 70 T CB 0.279 69.002 68.868 -0.241 0.000 0.943 70 T HN 0.358 nan 8.240 nan 0.000 0.444 71 F N 0.352 120.231 119.950 -0.120 0.000 2.598 71 F HA 0.438 4.965 4.527 0.000 0.000 0.327 71 F C 1.473 177.241 175.800 -0.054 0.000 1.057 71 F CA -1.091 56.851 58.000 -0.096 0.000 0.957 71 F CB 1.479 40.403 39.000 -0.126 0.000 1.278 71 F HN 0.540 nan 8.300 nan 0.000 0.484 72 E N 0.076 120.366 120.200 0.150 0.000 2.478 72 E HA 0.117 4.467 4.350 0.000 0.000 0.194 72 E C -0.330 176.354 176.600 0.139 0.000 1.045 72 E CA 0.314 56.780 56.400 0.110 0.000 0.868 72 E CB 0.390 30.138 29.700 0.079 0.000 0.885 72 E HN 0.551 nan 8.360 nan 0.000 0.505 73 S N -1.481 114.302 115.700 0.138 0.000 2.595 73 S HA 0.256 4.726 4.470 0.000 0.000 0.270 73 S C 0.135 174.740 174.600 0.007 0.000 1.145 73 S CA -0.958 57.314 58.200 0.120 0.000 0.825 73 S CB 1.491 64.755 63.200 0.107 0.000 1.107 73 S HN -0.118 nan 8.310 nan 0.000 0.461 74 K N 1.109 121.492 120.400 -0.030 0.000 2.063 74 K HA -0.111 4.209 4.320 0.000 0.000 0.208 74 K C 2.436 178.987 176.600 -0.081 0.000 1.048 74 K CA 1.889 58.111 56.287 -0.109 0.000 0.928 74 K CB -0.444 32.021 32.500 -0.059 0.000 0.713 74 K HN 0.748 nan 8.250 nan 0.000 0.442 75 S N 0.412 116.100 115.700 -0.020 0.000 2.382 75 S HA -0.114 4.356 4.470 0.000 0.000 0.228 75 S C 2.263 176.839 174.600 -0.039 0.000 1.027 75 S CA 1.211 59.400 58.200 -0.019 0.000 0.991 75 S CB -0.804 62.403 63.200 0.013 0.000 0.823 75 S HN 0.377 nan 8.310 nan 0.000 0.469 76 G N 1.814 110.604 108.800 -0.018 0.000 2.418 76 G HA2 -0.099 3.861 3.960 0.000 0.000 0.217 76 G HA3 -0.099 3.861 3.960 0.000 0.000 0.217 76 G C 1.402 176.171 174.900 -0.219 0.000 1.158 76 G CA 0.987 46.095 45.100 0.012 0.000 0.771 76 G HN 0.515 nan 8.290 nan 0.000 0.545 77 L N 0.295 121.221 121.223 -0.496 0.000 2.056 77 L HA 0.020 4.360 4.340 0.000 0.000 0.207 77 L C 2.681 179.289 176.870 -0.436 0.000 1.078 77 L CA 2.319 56.568 54.840 -0.986 0.000 0.749 77 L CB -0.668 40.923 42.059 -0.779 0.000 0.901 77 L HN 0.259 nan 8.230 nan 0.000 0.433 78 Q N 0.184 119.848 119.800 -0.227 0.000 2.096 78 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 78 Q C 2.232 178.182 176.000 -0.084 0.000 0.982 78 Q CA 2.159 57.890 55.803 -0.119 0.000 0.850 78 Q CB -0.299 28.394 28.738 -0.074 0.000 0.901 78 Q HN 0.689 nan 8.270 nan 0.000 0.422 79 E N -1.437 118.722 120.200 -0.069 0.000 2.058 79 E HA -0.243 4.107 4.350 0.000 0.000 0.194 79 E C 1.789 178.393 176.600 0.006 0.000 0.997 79 E CA 1.279 57.668 56.400 -0.018 0.000 0.801 79 E CB -0.301 29.409 29.700 0.016 0.000 0.746 79 E HN 0.556 nan 8.360 nan 0.000 0.450 80 Y N 1.055 121.257 120.300 -0.164 0.000 2.145 80 Y HA -0.221 4.329 4.550 0.000 0.000 0.286 80 Y C 1.982 177.794 175.900 -0.146 0.000 1.145 80 Y CA 1.660 59.678 58.100 -0.138 0.000 1.148 80 Y CB -0.281 38.036 38.460 -0.239 0.000 0.981 80 Y HN 0.010 nan 8.280 nan 0.000 0.507 81 L N 0.010 121.185 121.223 -0.080 0.000 2.127 81 L HA -0.237 4.103 4.340 0.000 0.000 0.211 81 L C 1.383 178.168 176.870 -0.142 0.000 1.089 81 L CA 1.585 56.343 54.840 -0.137 0.000 0.757 81 L CB -0.487 41.540 42.059 -0.054 0.000 0.899 81 L HN 0.271 nan 8.230 nan 0.000 0.434 82 D N -0.667 119.671 120.400 -0.104 0.000 2.340 82 D HA 0.008 4.648 4.640 0.000 0.000 0.220 82 D C 1.049 177.298 176.300 -0.084 0.000 1.039 82 D CA 0.232 54.185 54.000 -0.079 0.000 0.866 82 D CB 0.121 40.891 40.800 -0.050 0.000 0.913 82 D HN 0.255 nan 8.370 nan 0.000 0.523 83 S N -0.242 115.387 115.700 -0.119 0.000 2.580 83 S HA 0.437 4.907 4.470 0.000 0.000 0.274 83 S C 1.442 175.983 174.600 -0.098 0.000 1.329 83 S CA -0.264 57.876 58.200 -0.100 0.000 1.036 83 S CB 2.136 65.272 63.200 -0.108 0.000 0.919 83 S HN 0.061 nan 8.310 nan 0.000 0.515 84 A N 3.007 125.789 122.820 -0.063 0.000 1.933 84 A HA 0.156 4.476 4.320 0.000 0.000 0.218 84 A C 2.379 179.932 177.584 -0.051 0.000 1.175 84 A CA 1.643 53.650 52.037 -0.050 0.000 0.628 84 A CB -1.576 17.405 19.000 -0.032 0.000 0.814 84 A HN 1.365 nan 8.150 nan 0.000 0.444 85 A N -0.439 122.347 122.820 -0.057 0.000 1.902 85 A HA -0.035 4.285 4.320 0.000 0.000 0.217 85 A C 2.134 179.679 177.584 -0.065 0.000 1.181 85 A CA 1.741 53.747 52.037 -0.051 0.000 0.623 85 A CB -0.602 18.367 19.000 -0.052 0.000 0.818 85 A HN 0.744 nan 8.150 nan 0.000 0.443 86 L N -0.261 120.870 121.223 -0.154 0.000 2.056 86 L HA -0.009 4.331 4.340 0.000 0.000 0.207 86 L C 2.613 179.439 176.870 -0.074 0.000 1.078 86 L CA 2.163 56.885 54.840 -0.197 0.000 0.749 86 L CB -0.810 40.943 42.059 -0.511 0.000 0.901 86 L HN 0.324 nan 8.230 nan 0.000 0.433 87 A N -0.324 122.444 122.820 -0.086 0.000 1.908 87 A HA -0.122 4.198 4.320 0.000 0.000 0.218 87 A C 2.459 180.023 177.584 -0.033 0.000 1.181 87 A CA 1.906 53.908 52.037 -0.059 0.000 0.627 87 A CB -1.184 17.781 19.000 -0.058 0.000 0.818 87 A HN 0.596 nan 8.150 nan 0.000 0.445 88 A N -1.215 121.601 122.820 -0.008 0.000 1.898 88 A HA -0.023 4.297 4.320 0.000 0.000 0.216 88 A C 2.087 179.699 177.584 0.047 0.000 1.181 88 A CA 1.491 53.536 52.037 0.014 0.000 0.620 88 A CB -0.727 18.286 19.000 0.021 0.000 0.819 88 A HN 0.703 nan 8.150 nan 0.000 0.442 89 F N 1.000 120.901 119.950 -0.081 0.000 2.075 89 F HA -0.108 4.419 4.527 0.000 0.000 0.297 89 F C 2.530 178.281 175.800 -0.081 0.000 1.113 89 F CA 1.614 59.558 58.000 -0.093 0.000 1.218 89 F CB -0.297 38.582 39.000 -0.202 0.000 0.984 89 F HN 0.252 nan 8.300 nan 0.000 0.472 90 A N -0.094 122.585 122.820 -0.236 0.000 1.978 90 A HA -0.289 4.031 4.320 0.000 0.000 0.220 90 A C 2.052 179.494 177.584 -0.237 0.000 1.170 90 A CA 1.938 53.810 52.037 -0.274 0.000 0.636 90 A CB -1.071 17.861 19.000 -0.113 0.000 0.810 90 A HN 0.640 nan 8.150 nan 0.000 0.448 91 E N -0.569 119.538 120.200 -0.155 0.000 2.085 91 E HA -0.100 4.250 4.350 0.000 0.000 0.194 91 E C 1.895 178.420 176.600 -0.125 0.000 0.994 91 E CA 1.504 57.839 56.400 -0.109 0.000 0.801 91 E CB -0.440 29.226 29.700 -0.058 0.000 0.743 91 E HN 0.471 nan 8.360 nan 0.000 0.453 92 G N -0.853 107.867 108.800 -0.134 0.000 2.492 92 G HA2 -0.142 3.818 3.960 0.000 0.000 0.214 92 G HA3 -0.142 3.818 3.960 0.000 0.000 0.214 92 G C 1.314 175.958 174.900 -0.427 0.000 1.147 92 G CA 0.147 45.197 45.100 -0.084 0.000 0.809 92 G HN 0.353 nan 8.290 nan 0.000 0.533 93 F N 0.919 120.327 119.950 -0.904 0.000 2.149 93 F HA 0.200 4.727 4.527 0.000 0.000 0.294 93 F C 2.413 177.820 175.800 -0.655 0.000 1.095 93 F CA 0.627 57.907 58.000 -1.200 0.000 1.276 93 F CB 0.093 38.170 39.000 -1.539 0.000 1.023 93 F HN -0.043 nan 8.300 nan 0.000 0.480 94 L N 0.607 121.551 121.223 -0.465 0.000 2.042 94 L HA -0.159 4.181 4.340 0.000 0.000 0.210 94 L C -0.701 175.969 176.870 -0.334 0.000 1.076 94 L CA 1.187 55.796 54.840 -0.385 0.000 0.749 94 L CB -2.159 39.771 42.059 -0.216 0.000 0.893 94 L HN 0.137 nan 8.230 nan 0.000 0.432 95 P HA -0.130 nan 4.420 nan 0.000 0.228 95 P C 1.464 178.648 177.300 -0.193 0.000 1.151 95 P CA 1.285 64.270 63.100 -0.191 0.000 0.770 95 P CB -0.199 31.420 31.700 -0.135 0.000 0.786 96 T N -4.062 110.322 114.554 -0.283 0.000 3.113 96 T HA 0.084 4.434 4.350 0.000 0.000 0.256 96 T C 0.609 175.219 174.700 -0.149 0.000 1.131 96 T CA 0.186 62.183 62.100 -0.172 0.000 1.074 96 T CB -0.661 68.118 68.868 -0.149 0.000 0.944 96 T HN -0.033 nan 8.240 nan 0.000 0.516 97 L N 2.384 123.422 121.223 -0.308 0.000 2.292 97 L HA 0.436 4.776 4.340 0.000 0.000 0.284 97 L C 1.479 178.229 176.870 -0.200 0.000 1.065 97 L CA -0.622 54.015 54.840 -0.338 0.000 0.806 97 L CB 1.566 43.366 42.059 -0.432 0.000 1.175 97 L HN 0.220 nan 8.230 nan 0.000 0.431 98 S N 1.161 116.759 115.700 -0.170 0.000 2.503 98 S HA 0.133 4.604 4.470 0.000 0.000 0.217 98 S C 0.470 174.985 174.600 -0.142 0.000 0.999 98 S CA -0.208 57.917 58.200 -0.126 0.000 0.914 98 S CB 0.260 63.405 63.200 -0.091 0.000 0.782 98 S HN 0.740 nan 8.310 nan 0.000 0.520 99 Q N 0.224 119.920 119.800 -0.172 0.000 2.379 99 Q HA 0.621 4.961 4.340 0.000 0.000 0.278 99 Q C -1.284 174.728 176.000 0.021 0.000 1.068 99 Q CA -0.685 55.035 55.803 -0.138 0.000 0.816 99 Q CB 2.588 31.059 28.738 -0.444 0.000 1.387 99 Q HN 0.351 nan 8.270 nan 0.000 0.413 100 R N 2.083 122.682 120.500 0.166 0.000 2.508 100 R HA 0.591 4.931 4.340 0.000 0.000 0.283 100 R C -2.260 174.164 176.300 0.206 0.000 1.120 100 R CA -0.434 55.775 56.100 0.181 0.000 0.958 100 R CB 1.266 31.591 30.300 0.041 0.000 1.215 100 R HN 0.741 nan 8.270 nan 0.000 0.427 101 L N 5.168 126.471 121.223 0.133 0.000 2.409 101 L HA 0.660 5.000 4.340 0.000 0.000 0.272 101 L C -1.608 175.253 176.870 -0.015 0.000 0.980 101 L CA -0.863 53.973 54.840 -0.007 0.000 0.826 101 L CB 2.158 44.065 42.059 -0.253 0.000 1.268 101 L HN 0.471 nan 8.230 nan 0.000 0.407 102 V N 6.200 126.117 119.914 0.004 0.000 2.540 102 V HA 0.549 4.669 4.120 0.000 0.000 0.302 102 V C -0.414 175.673 176.094 -0.012 0.000 1.035 102 V CA -0.486 61.801 62.300 -0.021 0.000 0.873 102 V CB 1.855 33.686 31.823 0.014 0.000 0.992 102 V HN 0.659 nan 8.190 nan 0.000 0.428 103 I N 3.236 123.801 120.570 -0.008 0.000 2.569 103 I HA 0.542 4.712 4.170 0.000 0.000 0.290 103 I C -1.488 174.720 176.117 0.152 0.000 1.088 103 I CA -0.319 61.032 61.300 0.086 0.000 1.047 103 I CB 2.127 40.183 38.000 0.093 0.000 1.237 103 I HN 0.591 nan 8.210 nan 0.000 0.421 104 D N 7.639 128.120 120.400 0.135 0.000 2.248 104 D HA 0.542 5.182 4.640 0.000 0.000 0.246 104 D C -1.493 174.881 176.300 0.122 0.000 1.027 104 D CA 0.242 54.257 54.000 0.026 0.000 0.853 104 D CB 1.840 42.636 40.800 -0.006 0.000 1.243 104 D HN 0.464 nan 8.370 nan 0.000 0.462 105 Y N -1.819 118.411 120.300 -0.117 0.000 2.592 105 Y HA 0.497 5.047 4.550 0.000 0.000 0.334 105 Y C -1.052 174.704 175.900 -0.240 0.000 1.136 105 Y CA -1.546 56.463 58.100 -0.151 0.000 1.042 105 Y CB 0.527 38.953 38.460 -0.057 0.000 1.325 105 Y HN 0.107 nan 8.280 nan 0.000 0.457 106 F N 2.042 121.898 119.950 -0.156 0.000 2.459 106 F HA 0.297 4.824 4.527 0.000 0.000 0.346 106 F C 0.514 176.138 175.800 -0.294 0.000 1.128 106 F CA -0.352 57.421 58.000 -0.379 0.000 1.268 106 F CB 0.704 39.199 39.000 -0.841 0.000 1.161 106 F HN 0.371 nan 8.300 nan 0.000 0.583 107 L N 4.854 126.095 121.223 0.030 0.000 2.387 107 L HA 0.152 4.492 4.340 0.000 0.000 0.267 107 L C -0.536 176.389 176.870 0.092 0.000 1.197 107 L CA -0.371 54.518 54.840 0.080 0.000 1.070 107 L CB -0.859 41.242 42.059 0.069 0.000 1.349 107 L HN 0.529 nan 8.230 nan 0.000 0.422 108 Y N 0.000 120.403 120.300 0.172 0.000 2.660 108 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 108 Y CA 0.000 58.157 58.100 0.094 0.000 1.940 108 Y CB 0.000 38.510 38.460 0.084 0.000 1.050 108 Y HN 0.000 nan 8.280 nan 0.000 0.758