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 1d5c_1_A DATA FIRST_RESID 11 DATA SEQUENCE KYKLVFLGEQ AVGKTSIITR FXYDTFDNNY QSTIGIDFLS KTLYLDEGPV DATA SEQUENCE RLQLWDTAGQ ERFRSLIPSY IRDSAAAIVV YDITNRQSFE NTTKWIQDIL DATA SEQUENCE NERGKDVIIA LVGNKTDLGD LRKVTYEEGX QKAQEYNTXF HETSAKAGHN DATA SEQUENCE IKVLFKKTAS KL 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.267 176.600 -0.556 0.000 0.988 11 K CA 0.000 56.092 56.287 -0.325 0.000 0.838 11 K CB 0.000 32.422 32.500 -0.131 0.000 1.064 12 Y N 0.945 121.271 120.300 0.042 0.000 2.361 12 Y HA 0.405 4.952 4.550 -0.004 0.000 0.337 12 Y C 0.197 176.125 175.900 0.048 0.000 0.965 12 Y CA -0.746 57.370 58.100 0.026 0.000 1.091 12 Y CB 2.473 40.938 38.460 0.009 0.000 1.182 12 Y HN 0.597 nan 8.280 nan 0.000 0.450 13 K N 3.687 124.172 120.400 0.141 0.000 2.312 13 K HA 0.485 4.802 4.320 -0.004 0.000 0.287 13 K C -1.652 174.951 176.600 0.005 0.000 1.062 13 K CA -0.388 55.935 56.287 0.060 0.000 0.934 13 K CB 0.349 32.768 32.500 -0.135 0.000 1.027 13 K HN 0.609 nan 8.250 nan 0.000 0.478 14 L N 5.141 126.414 121.223 0.083 0.000 2.325 14 L HA 0.356 4.693 4.340 -0.004 0.000 0.281 14 L C -0.766 176.138 176.870 0.057 0.000 1.004 14 L CA -0.517 54.326 54.840 0.005 0.000 0.823 14 L CB 1.664 43.757 42.059 0.057 0.000 1.236 14 L HN 0.398 nan 8.230 nan 0.000 0.415 15 V N 4.534 124.372 119.914 -0.127 0.000 2.513 15 V HA 0.559 4.676 4.120 -0.004 0.000 0.299 15 V C -0.964 175.012 176.094 -0.196 0.000 1.035 15 V CA -0.393 61.895 62.300 -0.021 0.000 0.889 15 V CB 1.541 33.298 31.823 -0.109 0.000 0.988 15 V HN 0.474 nan 8.190 nan 0.000 0.440 16 F N 6.936 126.844 119.950 -0.071 0.000 2.404 16 F HA 0.648 5.172 4.527 -0.005 0.000 0.354 16 F C 0.129 175.778 175.800 -0.250 0.000 1.122 16 F CA -0.444 57.473 58.000 -0.139 0.000 1.080 16 F CB 1.292 40.233 39.000 -0.099 0.000 1.131 16 F HN 0.244 nan 8.300 nan 0.000 0.471 17 L N 2.353 123.426 121.223 -0.251 0.000 2.323 17 L HA 1.024 5.361 4.340 -0.004 0.000 0.265 17 L C 0.167 176.589 176.870 -0.748 0.000 1.012 17 L CA -0.922 53.562 54.840 -0.592 0.000 0.820 17 L CB 2.261 43.996 42.059 -0.540 0.000 1.334 17 L HN 0.750 nan 8.230 nan 0.000 0.427 18 G N 0.051 108.066 108.800 -1.308 0.000 2.345 18 G HA2 0.108 4.065 3.960 -0.004 0.000 0.310 18 G HA3 0.108 4.065 3.960 -0.004 0.000 0.310 18 G C -1.550 173.174 174.900 -0.293 0.000 1.476 18 G CA -0.912 43.711 45.100 -0.795 0.000 0.978 18 G HN 0.327 nan 8.290 nan 0.000 0.656 19 E N -0.082 120.191 120.200 0.121 0.000 2.425 19 E HA 0.237 4.585 4.350 -0.004 0.000 0.258 19 E C 0.753 177.439 176.600 0.144 0.000 1.151 19 E CA -0.155 56.393 56.400 0.247 0.000 0.958 19 E CB 0.619 30.480 29.700 0.268 0.000 0.968 19 E HN 0.630 nan 8.360 nan 0.000 0.451 20 Q N 0.106 120.006 119.800 0.166 0.000 2.361 20 Q HA 0.242 4.580 4.340 -0.004 0.000 0.276 20 Q C 0.005 176.071 176.000 0.110 0.000 1.022 20 Q CA 1.017 56.898 55.803 0.130 0.000 0.898 20 Q CB 0.411 29.235 28.738 0.144 0.000 1.246 20 Q HN 0.621 nan 8.270 nan 0.000 0.410 21 A N 2.036 124.911 122.820 0.093 0.000 3.021 21 A HA -0.207 4.111 4.320 -0.004 0.000 0.257 21 A C 0.875 178.519 177.584 0.100 0.000 1.277 21 A CA 1.177 53.268 52.037 0.091 0.000 1.012 21 A CB -2.745 16.303 19.000 0.080 0.000 1.147 21 A HN 1.370 nan 8.150 nan 0.000 0.861 22 V N -3.897 116.076 119.914 0.099 0.000 3.129 22 V HA 0.527 4.644 4.120 -0.004 0.000 0.259 22 V C 1.853 177.997 176.094 0.083 0.000 1.116 22 V CA 1.507 63.867 62.300 0.100 0.000 1.127 22 V CB -0.061 31.828 31.823 0.111 0.000 0.742 22 V HN 2.473 nan 8.190 nan 0.000 0.474 23 G N -0.004 108.848 108.800 0.086 0.000 2.155 23 G HA2 -0.175 3.783 3.960 -0.004 0.000 0.130 23 G HA3 -0.175 3.783 3.960 -0.004 0.000 0.130 23 G C 0.569 175.504 174.900 0.059 0.000 1.027 23 G CA 0.207 45.361 45.100 0.091 0.000 0.705 23 G HN 0.437 nan 8.290 nan 0.000 0.496 24 K N -0.016 120.406 120.400 0.037 0.000 1.991 24 K HA -0.086 4.232 4.320 -0.004 0.000 0.212 24 K C 2.548 179.082 176.600 -0.109 0.000 1.049 24 K CA 2.018 58.303 56.287 -0.004 0.000 0.932 24 K CB -0.384 32.113 32.500 -0.005 0.000 0.717 24 K HN 0.282 nan 8.250 nan 0.000 0.441 25 T N 0.971 115.475 114.554 -0.084 0.000 2.720 25 T HA -0.122 4.225 4.350 -0.004 0.000 0.268 25 T C 2.146 176.753 174.700 -0.155 0.000 1.037 25 T CA 1.634 63.649 62.100 -0.142 0.000 1.144 25 T CB -0.203 68.603 68.868 -0.104 0.000 0.864 25 T HN 0.156 nan 8.240 nan 0.000 0.444 26 S N 0.992 116.647 115.700 -0.075 0.000 2.368 26 S HA 0.031 4.498 4.470 -0.004 0.000 0.224 26 S C 2.059 176.679 174.600 0.034 0.000 1.029 26 S CA 0.809 58.998 58.200 -0.018 0.000 0.988 26 S CB -0.390 62.906 63.200 0.160 0.000 0.838 26 S HN 0.423 nan 8.310 nan 0.000 0.462 27 I N 1.393 121.980 120.570 0.029 0.000 2.179 27 I HA -0.196 3.971 4.170 -0.004 0.000 0.242 27 I C 2.061 178.177 176.117 -0.001 0.000 1.088 27 I CA 1.258 62.594 61.300 0.060 0.000 1.357 27 I CB -0.454 37.613 38.000 0.111 0.000 1.051 27 I HN 0.251 nan 8.210 nan 0.000 0.409 28 I N 0.348 120.819 120.570 -0.165 0.000 2.208 28 I HA -0.292 3.875 4.170 -0.004 0.000 0.245 28 I C 2.557 178.574 176.117 -0.166 0.000 1.097 28 I CA 1.629 62.789 61.300 -0.234 0.000 1.363 28 I CB -0.642 37.117 38.000 -0.402 0.000 1.051 28 I HN 0.253 nan 8.210 nan 0.000 0.413 29 T N 0.004 114.476 114.554 -0.138 0.000 2.746 29 T HA -0.211 4.136 4.350 -0.004 0.000 0.267 29 T C 2.000 176.656 174.700 -0.073 0.000 1.039 29 T CA 1.390 63.434 62.100 -0.092 0.000 1.142 29 T CB -0.248 68.573 68.868 -0.078 0.000 0.866 29 T HN 0.177 nan 8.240 nan 0.000 0.444 30 R N 0.246 120.736 120.500 -0.016 0.000 2.091 30 R HA 0.019 4.357 4.340 -0.004 0.000 0.238 30 R C 0.896 177.153 176.300 -0.072 0.000 1.136 30 R CA 0.815 56.922 56.100 0.013 0.000 0.959 30 R CB -0.699 29.644 30.300 0.072 0.000 0.856 30 R HN 0.390 nan 8.270 nan 0.000 0.437 34 D N 1.439 121.807 120.400 -0.054 0.000 2.708 34 D HA -0.182 4.456 4.640 -0.004 0.000 0.236 34 D C -0.098 176.225 176.300 0.037 0.000 1.146 34 D CA 2.010 55.995 54.000 -0.023 0.000 0.662 34 D CB -0.525 40.250 40.800 -0.043 0.000 1.059 34 D HN 0.400 nan 8.370 nan 0.000 0.428 35 T N -0.610 113.988 114.554 0.074 0.000 2.887 35 T HA 0.695 5.043 4.350 -0.004 0.000 0.292 35 T C -1.662 173.128 174.700 0.151 0.000 1.087 35 T CA -0.721 61.433 62.100 0.090 0.000 1.009 35 T CB 0.867 69.766 68.868 0.053 0.000 1.203 35 T HN 0.132 nan 8.240 nan 0.000 0.518 36 F N 2.113 122.045 119.950 -0.030 0.000 2.588 36 F HA 0.399 4.924 4.527 -0.004 0.000 0.318 36 F C -1.070 174.713 175.800 -0.028 0.000 1.155 36 F CA -0.926 57.051 58.000 -0.038 0.000 0.967 36 F CB 1.695 40.676 39.000 -0.031 0.000 1.236 36 F HN 0.464 nan 8.300 nan 0.000 0.455 37 D N 5.165 125.127 120.400 -0.730 0.000 2.453 37 D HA 0.066 4.704 4.640 -0.004 0.000 0.223 37 D C 0.809 176.801 176.300 -0.513 0.000 1.183 37 D CA 0.352 54.081 54.000 -0.453 0.000 0.933 37 D CB 0.256 40.856 40.800 -0.333 0.000 1.038 37 D HN 0.872 nan 8.370 nan 0.000 0.513 38 N N 3.034 121.668 118.700 -0.109 0.000 2.443 38 N HA -0.113 4.624 4.740 -0.004 0.000 0.184 38 N C 0.566 176.114 175.510 0.063 0.000 1.037 38 N CA 0.478 53.616 53.050 0.146 0.000 0.896 38 N CB 0.255 38.874 38.487 0.220 0.000 0.959 38 N HN 0.294 nan 8.380 nan 0.000 0.442 39 N N -0.444 118.260 118.700 0.007 0.000 2.236 39 N HA -0.081 4.657 4.740 -0.004 0.000 0.196 39 N C -0.679 174.836 175.510 0.009 0.000 1.114 39 N CA -0.113 52.945 53.050 0.012 0.000 0.859 39 N CB 0.083 38.574 38.487 0.007 0.000 0.982 39 N HN 0.257 nan 8.380 nan 0.000 0.493 40 Y N 3.266 123.475 120.300 -0.152 0.000 2.713 40 Y HA -0.019 4.529 4.550 -0.004 0.000 0.341 40 Y C 0.127 175.971 175.900 -0.094 0.000 1.167 40 Y CA 0.078 58.086 58.100 -0.152 0.000 1.503 40 Y CB 0.006 38.315 38.460 -0.251 0.000 1.199 40 Y HN -0.037 nan 8.280 nan 0.000 0.525 41 Q N 5.252 124.729 119.800 -0.539 0.000 2.390 41 Q HA 0.250 4.587 4.340 -0.004 0.000 0.249 41 Q C 0.074 175.657 176.000 -0.694 0.000 0.996 41 Q CA -0.570 54.960 55.803 -0.455 0.000 0.899 41 Q CB 0.801 29.396 28.738 -0.238 0.000 1.216 41 Q HN 0.806 nan 8.270 nan 0.000 0.465 42 S N 2.051 117.406 115.700 -0.575 0.000 3.446 42 S HA -0.149 4.318 4.470 -0.004 0.000 0.415 42 S C 0.416 174.836 174.600 -0.299 0.000 1.146 42 S CA 0.834 58.807 58.200 -0.378 0.000 0.887 42 S CB -0.157 62.970 63.200 -0.122 0.000 0.630 42 S HN 0.778 nan 8.310 nan 0.000 0.453 43 T N -0.765 113.706 114.554 -0.138 0.000 2.887 43 T HA 0.758 5.106 4.350 -0.004 0.000 0.292 43 T C -0.394 174.321 174.700 0.026 0.000 1.087 43 T CA -1.210 60.867 62.100 -0.040 0.000 1.009 43 T CB 1.162 70.043 68.868 0.022 0.000 1.203 43 T HN 0.713 nan 8.240 nan 0.000 0.518 44 I N -1.183 119.404 120.570 0.029 0.000 2.406 44 I HA 0.891 5.059 4.170 -0.004 0.000 0.290 44 I C 0.107 176.207 176.117 -0.027 0.000 0.999 44 I CA -0.821 60.502 61.300 0.039 0.000 1.124 44 I CB 1.137 39.210 38.000 0.123 0.000 1.289 44 I HN 1.220 nan 8.210 nan 0.000 0.441 45 G N 5.696 114.434 108.800 -0.102 0.000 2.321 45 G HA2 0.410 4.368 3.960 -0.004 0.000 0.298 45 G HA3 0.410 4.368 3.960 -0.004 0.000 0.298 45 G C -1.439 173.336 174.900 -0.208 0.000 1.385 45 G CA -0.736 44.271 45.100 -0.154 0.000 0.856 45 G HN 1.028 nan 8.290 nan 0.000 0.584 46 I N -2.433 117.984 120.570 -0.255 0.000 3.067 46 I HA 0.993 5.160 4.170 -0.004 0.000 0.312 46 I C -1.196 174.613 176.117 -0.514 0.000 1.073 46 I CA -1.015 60.066 61.300 -0.365 0.000 1.016 46 I CB 2.664 40.466 38.000 -0.331 0.000 1.227 46 I HN 0.553 nan 8.210 nan 0.000 0.456 47 D N 1.170 121.091 120.400 -0.799 0.000 2.683 47 D HA 0.542 5.179 4.640 -0.004 0.000 0.246 47 D C -1.991 173.637 176.300 -1.120 0.000 1.238 47 D CA -0.282 53.218 54.000 -0.834 0.000 0.759 47 D CB 2.050 42.619 40.800 -0.386 0.000 1.349 47 D HN 0.421 nan 8.370 nan 0.000 0.426 48 F N 1.048 120.882 119.950 -0.194 0.000 2.529 48 F HA 0.664 5.188 4.527 -0.004 0.000 0.320 48 F C -0.420 175.312 175.800 -0.112 0.000 1.118 48 F CA -0.671 57.192 58.000 -0.227 0.000 0.915 48 F CB 1.637 40.420 39.000 -0.361 0.000 1.161 48 F HN 0.112 nan 8.300 nan 0.000 0.445 49 L N 2.581 123.875 121.223 0.117 0.000 2.482 49 L HA 0.700 5.037 4.340 -0.004 0.000 0.263 49 L C -0.819 176.121 176.870 0.117 0.000 0.957 49 L CA -0.698 54.189 54.840 0.078 0.000 0.836 49 L CB 2.717 44.784 42.059 0.013 0.000 1.324 49 L HN 0.687 nan 8.230 nan 0.000 0.406 50 S N 1.481 117.236 115.700 0.092 0.000 2.542 50 S HA 0.812 5.280 4.470 -0.004 0.000 0.293 50 S C -0.955 173.692 174.600 0.077 0.000 1.089 50 S CA -0.907 57.361 58.200 0.113 0.000 0.961 50 S CB 2.879 66.138 63.200 0.097 0.000 1.062 50 S HN 0.628 nan 8.310 nan 0.000 0.483 51 K N 0.459 120.925 120.400 0.110 0.000 2.527 51 K HA 0.522 4.839 4.320 -0.004 0.000 0.260 51 K C -1.522 175.118 176.600 0.067 0.000 0.937 51 K CA -0.418 55.906 56.287 0.063 0.000 0.826 51 K CB 2.185 34.707 32.500 0.036 0.000 1.359 51 K HN 0.710 nan 8.250 nan 0.000 0.434 52 T N 3.631 118.178 114.554 -0.011 0.000 2.767 52 T HA 0.401 4.749 4.350 -0.004 0.000 0.284 52 T C -0.462 174.108 174.700 -0.218 0.000 0.973 52 T CA -0.521 61.498 62.100 -0.135 0.000 0.996 52 T CB 0.326 69.049 68.868 -0.243 0.000 0.927 52 T HN 0.306 nan 8.240 nan 0.000 0.456 53 L N 3.686 124.802 121.223 -0.178 0.000 2.317 53 L HA 0.486 4.824 4.340 -0.004 0.000 0.281 53 L C -0.969 175.751 176.870 -0.249 0.000 1.024 53 L CA -1.070 53.723 54.840 -0.078 0.000 0.810 53 L CB 1.134 43.263 42.059 0.117 0.000 1.240 53 L HN 0.663 nan 8.230 nan 0.000 0.427 54 Y N 3.942 124.284 120.300 0.070 0.000 2.385 54 Y HA 0.443 4.990 4.550 -0.004 0.000 0.341 54 Y C 0.085 176.017 175.900 0.053 0.000 0.965 54 Y CA -0.483 57.650 58.100 0.056 0.000 1.180 54 Y CB 0.724 39.207 38.460 0.038 0.000 1.139 54 Y HN 0.305 nan 8.280 nan 0.000 0.502 55 L N 2.747 124.054 121.223 0.139 0.000 2.360 55 L HA 0.300 4.638 4.340 -0.004 0.000 0.271 55 L C 0.813 177.740 176.870 0.096 0.000 1.057 55 L CA -0.857 54.044 54.840 0.101 0.000 0.803 55 L CB 1.016 43.112 42.059 0.062 0.000 1.207 55 L HN 0.554 nan 8.230 nan 0.000 0.445 56 D N 1.761 122.205 120.400 0.074 0.000 2.911 56 D HA -0.078 4.560 4.640 -0.004 0.000 0.233 56 D C 0.555 176.885 176.300 0.051 0.000 1.134 56 D CA 0.730 54.766 54.000 0.060 0.000 1.011 56 D CB 0.401 41.229 40.800 0.047 0.000 1.174 56 D HN 0.533 nan 8.370 nan 0.000 0.440 57 E N -0.129 120.106 120.200 0.058 0.000 2.267 57 E HA 0.103 4.451 4.350 -0.004 0.000 0.186 57 E C 0.146 176.779 176.600 0.056 0.000 0.954 57 E CA 0.426 56.855 56.400 0.048 0.000 1.414 57 E CB 0.483 30.205 29.700 0.037 0.000 2.698 57 E HN 0.347 nan 8.360 nan 0.000 0.927 58 G N 1.766 110.610 108.800 0.073 0.000 2.347 58 G HA2 0.140 4.098 3.960 -0.004 0.000 0.321 58 G HA3 0.140 4.098 3.960 -0.004 0.000 0.321 58 G C -3.143 171.801 174.900 0.074 0.000 1.412 58 G CA -0.533 44.615 45.100 0.081 0.000 0.990 58 G HN -0.076 nan 8.290 nan 0.000 0.637 59 P HA 0.551 nan 4.420 nan 0.000 0.278 59 P C -0.611 176.664 177.300 -0.042 0.000 1.238 59 P CA -0.318 62.733 63.100 -0.083 0.000 0.794 59 P CB 1.871 33.492 31.700 -0.133 0.000 0.955 60 V N 3.315 123.187 119.914 -0.069 0.000 2.525 60 V HA 0.338 4.456 4.120 -0.004 0.000 0.299 60 V C 0.291 176.422 176.094 0.062 0.000 1.034 60 V CA -0.771 61.572 62.300 0.072 0.000 0.863 60 V CB 1.624 33.503 31.823 0.093 0.000 0.999 60 V HN 0.491 nan 8.190 nan 0.000 0.423 61 R N 4.624 125.184 120.500 0.100 0.000 2.265 61 R HA 0.628 4.966 4.340 -0.004 0.000 0.314 61 R C -1.149 175.254 176.300 0.171 0.000 1.053 61 R CA -0.029 56.115 56.100 0.073 0.000 0.931 61 R CB 0.392 30.698 30.300 0.010 0.000 1.024 61 R HN 0.716 nan 8.270 nan 0.000 0.457 62 L N 3.966 125.297 121.223 0.180 0.000 2.329 62 L HA 0.462 4.799 4.340 -0.004 0.000 0.279 62 L C -0.154 176.854 176.870 0.229 0.000 1.014 62 L CA -0.703 54.279 54.840 0.237 0.000 0.814 62 L CB 1.959 44.180 42.059 0.270 0.000 1.257 62 L HN 0.553 nan 8.230 nan 0.000 0.424 63 Q N 4.195 124.152 119.800 0.261 0.000 2.394 63 Q HA 0.490 4.828 4.340 -0.004 0.000 0.259 63 Q C -1.526 174.746 176.000 0.453 0.000 1.021 63 Q CA -0.579 55.408 55.803 0.307 0.000 0.805 63 Q CB 1.199 30.123 28.738 0.311 0.000 1.226 63 Q HN 0.596 nan 8.270 nan 0.000 0.476 64 L N 3.704 125.181 121.223 0.423 0.000 2.276 64 L HA 0.420 4.758 4.340 -0.004 0.000 0.286 64 L C -0.893 176.311 176.870 0.557 0.000 1.061 64 L CA -0.643 54.498 54.840 0.501 0.000 0.807 64 L CB 0.493 42.764 42.059 0.353 0.000 1.177 64 L HN 0.561 nan 8.230 nan 0.000 0.429 65 W N 2.395 123.881 121.300 0.310 0.000 2.294 65 W HA 0.279 4.936 4.660 -0.005 0.000 0.314 65 W C -0.023 176.561 176.519 0.109 0.000 1.044 65 W CA -0.683 56.834 57.345 0.288 0.000 1.284 65 W CB 0.927 30.567 29.460 0.300 0.000 1.231 65 W HN 0.323 nan 8.180 nan 0.000 0.419 66 D N 2.604 123.033 120.400 0.047 0.000 2.317 66 D HA 0.267 4.904 4.640 -0.004 0.000 0.234 66 D C 0.295 176.469 176.300 -0.210 0.000 1.112 66 D CA 0.109 54.045 54.000 -0.106 0.000 0.840 66 D CB 0.971 41.643 40.800 -0.214 0.000 1.078 66 D HN 0.290 nan 8.370 nan 0.000 0.486 67 T N 0.257 114.656 114.554 -0.258 0.000 2.923 67 T HA 0.773 5.120 4.350 -0.004 0.000 0.281 67 T C -0.140 174.375 174.700 -0.308 0.000 0.995 67 T CA -1.027 60.764 62.100 -0.515 0.000 0.985 67 T CB 1.549 69.773 68.868 -1.074 0.000 1.114 67 T HN 0.299 nan 8.240 nan 0.000 0.548 68 A N 0.119 122.806 122.820 -0.222 0.000 2.267 68 A HA 0.677 4.995 4.320 -0.004 0.000 0.315 68 A C 1.091 178.824 177.584 0.249 0.000 1.297 68 A CA -0.508 51.504 52.037 -0.042 0.000 0.865 68 A CB 0.226 19.020 19.000 -0.343 0.000 1.165 68 A HN 1.164 nan 8.150 nan 0.000 0.513 69 G N 1.342 110.284 108.800 0.237 0.000 2.985 69 G HA2 0.136 4.093 3.960 -0.004 0.000 0.209 69 G HA3 0.136 4.093 3.960 -0.004 0.000 0.209 69 G C 0.524 175.733 174.900 0.516 0.000 1.165 69 G CA -0.082 45.262 45.100 0.407 0.000 0.776 69 G HN 0.759 nan 8.290 nan 0.000 0.541 70 Q N 0.049 120.139 119.800 0.484 0.000 2.395 70 Q HA 0.105 4.442 4.340 -0.004 0.000 0.271 70 Q C 1.267 177.416 176.000 0.248 0.000 1.026 70 Q CA -0.126 55.875 55.803 0.331 0.000 0.900 70 Q CB 0.987 29.878 28.738 0.255 0.000 1.266 70 Q HN 0.277 nan 8.270 nan 0.000 0.430 71 E N 2.576 122.849 120.200 0.121 0.000 2.147 71 E HA -0.274 4.073 4.350 -0.004 0.000 0.199 71 E C 1.600 178.177 176.600 -0.038 0.000 1.005 71 E CA 2.091 58.519 56.400 0.046 0.000 0.810 71 E CB 0.056 29.759 29.700 0.006 0.000 0.736 71 E HN 0.620 nan 8.360 nan 0.000 0.460 72 R N -0.829 119.555 120.500 -0.192 0.000 2.241 72 R HA -0.097 4.240 4.340 -0.004 0.000 0.224 72 R C 0.789 176.861 176.300 -0.380 0.000 1.101 72 R CA 1.287 57.175 56.100 -0.353 0.000 0.995 72 R CB -0.439 29.534 30.300 -0.545 0.000 0.870 72 R HN 0.162 nan 8.270 nan 0.000 0.463 73 F N 1.894 121.907 119.950 0.106 0.000 2.647 73 F HA 0.328 4.857 4.527 0.003 0.000 0.300 73 F C 1.887 177.741 175.800 0.090 0.000 1.106 73 F CA -1.087 56.982 58.000 0.115 0.000 1.313 73 F CB 0.122 39.241 39.000 0.199 0.000 1.007 73 F HN -0.008 nan 8.300 nan 0.000 0.536 74 R N 0.231 120.835 120.500 0.172 0.000 2.127 74 R HA -0.167 4.170 4.340 -0.004 0.000 0.238 74 R C 1.764 178.087 176.300 0.038 0.000 1.134 74 R CA 1.839 57.999 56.100 0.101 0.000 0.975 74 R CB -1.230 29.083 30.300 0.021 0.000 0.865 74 R HN 0.319 nan 8.270 nan 0.000 0.447 75 S N 0.726 116.445 115.700 0.032 0.000 2.547 75 S HA 0.025 4.492 4.470 -0.004 0.000 0.235 75 S C 1.790 176.365 174.600 -0.042 0.000 0.980 75 S CA 0.539 58.739 58.200 -0.000 0.000 0.941 75 S CB -0.155 63.053 63.200 0.014 0.000 0.763 75 S HN 0.365 nan 8.310 nan 0.000 0.532 76 L N 0.282 121.447 121.223 -0.097 0.000 2.567 76 L HA 0.308 4.646 4.340 -0.004 0.000 0.225 76 L C 1.994 178.481 176.870 -0.638 0.000 1.119 76 L CA 0.094 54.745 54.840 -0.314 0.000 0.871 76 L CB -0.380 41.467 42.059 -0.354 0.000 1.036 76 L HN 0.287 nan 8.230 nan 0.000 0.459 77 I N 0.902 121.254 120.570 -0.363 0.000 2.151 77 I HA -0.232 3.935 4.170 -0.004 0.000 0.243 77 I C -0.298 175.798 176.117 -0.036 0.000 1.080 77 I CA 1.625 62.843 61.300 -0.137 0.000 1.339 77 I CB -1.388 36.691 38.000 0.132 0.000 1.039 77 I HN 0.209 nan 8.210 nan 0.000 0.409 78 P HA -0.190 nan 4.420 nan 0.000 0.216 78 P C 1.835 179.138 177.300 0.005 0.000 1.153 78 P CA 2.054 65.151 63.100 -0.005 0.000 0.858 78 P CB -0.104 31.588 31.700 -0.014 0.000 0.789 79 S N -2.552 113.141 115.700 -0.011 0.000 2.428 79 S HA -0.173 4.294 4.470 -0.004 0.000 0.230 79 S C 1.842 176.550 174.600 0.179 0.000 1.014 79 S CA 0.789 59.033 58.200 0.073 0.000 0.957 79 S CB -1.511 61.755 63.200 0.109 0.000 0.784 79 S HN 0.013 nan 8.310 nan 0.000 0.499 80 Y N 1.976 122.360 120.300 0.141 0.000 2.163 80 Y HA 0.157 4.705 4.550 -0.004 0.000 0.288 80 Y C 2.289 178.107 175.900 -0.137 0.000 1.136 80 Y CA 0.104 58.280 58.100 0.128 0.000 1.147 80 Y CB -0.788 37.785 38.460 0.189 0.000 0.987 80 Y HN 0.297 nan 8.280 nan 0.000 0.509 81 I N -0.677 119.955 120.570 0.104 0.000 2.716 81 I HA -0.087 4.081 4.170 -0.004 0.000 0.259 81 I C 1.207 177.256 176.117 -0.115 0.000 1.172 81 I CA 0.115 61.400 61.300 -0.026 0.000 1.478 81 I CB -0.282 37.744 38.000 0.043 0.000 1.104 81 I HN -0.107 nan 8.210 nan 0.000 0.439 82 R N 2.433 122.875 120.500 -0.097 0.000 2.523 82 R HA -0.171 4.167 4.340 -0.004 0.000 0.281 82 R C 0.137 176.343 176.300 -0.155 0.000 0.969 82 R CA 0.846 56.888 56.100 -0.097 0.000 1.093 82 R CB -0.050 30.217 30.300 -0.055 0.000 0.917 82 R HN 0.254 nan 8.270 nan 0.000 0.408 83 D N 1.060 121.398 120.400 -0.102 0.000 3.039 83 D HA -0.197 4.440 4.640 -0.004 0.000 0.222 83 D C -0.464 175.763 176.300 -0.121 0.000 1.179 83 D CA 1.677 55.621 54.000 -0.093 0.000 0.880 83 D CB -1.244 39.511 40.800 -0.076 0.000 1.115 83 D HN 0.647 nan 8.370 nan 0.000 0.416 84 S N -1.173 114.431 115.700 -0.160 0.000 2.564 84 S HA 0.535 5.002 4.470 -0.004 0.000 0.278 84 S C 1.319 175.870 174.600 -0.082 0.000 1.333 84 S CA -0.037 58.062 58.200 -0.168 0.000 1.048 84 S CB 2.170 65.246 63.200 -0.207 0.000 0.900 84 S HN 0.259 nan 8.310 nan 0.000 0.505 85 A N 2.401 125.198 122.820 -0.039 0.000 2.081 85 A HA 0.655 4.972 4.320 -0.004 0.000 0.214 85 A C 0.995 178.541 177.584 -0.063 0.000 1.158 85 A CA 0.569 52.608 52.037 0.003 0.000 0.724 85 A CB -0.431 18.650 19.000 0.136 0.000 0.826 85 A HN 1.599 nan 8.150 nan 0.000 0.463 86 A N -1.604 121.156 122.820 -0.101 0.000 2.594 86 A HA 0.745 5.063 4.320 -0.004 0.000 0.295 86 A C -0.798 176.665 177.584 -0.201 0.000 1.071 86 A CA 0.077 52.023 52.037 -0.152 0.000 0.685 86 A CB 0.810 19.699 19.000 -0.185 0.000 1.285 86 A HN 1.509 nan 8.150 nan 0.000 0.405 87 A N 1.428 124.114 122.820 -0.223 0.000 2.381 87 A HA 0.674 4.992 4.320 -0.004 0.000 0.299 87 A C -1.186 176.205 177.584 -0.321 0.000 1.049 87 A CA -0.356 51.526 52.037 -0.259 0.000 0.715 87 A CB 0.717 19.625 19.000 -0.154 0.000 1.222 87 A HN 0.722 nan 8.150 nan 0.000 0.428 88 I N 3.227 123.495 120.570 -0.504 0.000 2.330 88 I HA 0.322 4.489 4.170 -0.004 0.000 0.289 88 I C -0.273 175.656 176.117 -0.312 0.000 1.001 88 I CA -0.768 60.231 61.300 -0.501 0.000 1.193 88 I CB 1.061 38.489 38.000 -0.955 0.000 1.345 88 I HN 0.278 nan 8.210 nan 0.000 0.461 89 V N 7.582 127.410 119.914 -0.142 0.000 2.333 89 V HA 0.361 4.478 4.120 -0.004 0.000 0.274 89 V C 0.262 176.378 176.094 0.036 0.000 1.028 89 V CA -0.591 61.671 62.300 -0.063 0.000 0.851 89 V CB 1.811 33.659 31.823 0.041 0.000 1.000 89 V HN 0.434 nan 8.190 nan 0.000 0.456 90 V N 6.617 126.534 119.914 0.005 0.000 2.483 90 V HA 0.617 4.734 4.120 -0.004 0.000 0.295 90 V C -0.473 175.728 176.094 0.179 0.000 1.035 90 V CA -0.612 61.729 62.300 0.068 0.000 0.896 90 V CB 1.399 33.249 31.823 0.044 0.000 0.986 90 V HN 0.870 nan 8.190 nan 0.000 0.447 91 Y N 0.686 121.058 120.300 0.120 0.000 2.669 91 Y HA 0.803 5.350 4.550 -0.005 0.000 0.335 91 Y C -0.905 175.079 175.900 0.140 0.000 1.116 91 Y CA -1.644 56.554 58.100 0.163 0.000 1.081 91 Y CB 1.450 40.078 38.460 0.279 0.000 1.297 91 Y HN 0.500 nan 8.280 nan 0.000 0.484 92 D N 1.665 122.241 120.400 0.293 0.000 2.349 92 D HA 0.192 4.830 4.640 -0.004 0.000 0.232 92 D C 0.884 177.323 176.300 0.231 0.000 1.071 92 D CA -0.648 53.442 54.000 0.149 0.000 0.832 92 D CB 1.294 42.187 40.800 0.155 0.000 1.086 92 D HN 0.802 nan 8.370 nan 0.000 0.504 93 I N 1.490 122.115 120.570 0.092 0.000 2.850 93 I HA -0.117 4.051 4.170 -0.004 0.000 0.266 93 I C 1.288 177.482 176.117 0.127 0.000 1.257 93 I CA 1.309 62.699 61.300 0.150 0.000 1.465 93 I CB -0.421 37.620 38.000 0.068 0.000 1.091 93 I HN 0.310 nan 8.210 nan 0.000 0.467 94 T N -2.442 112.178 114.554 0.111 0.000 3.086 94 T HA 0.128 4.476 4.350 -0.004 0.000 0.250 94 T C 0.659 175.424 174.700 0.108 0.000 1.074 94 T CA -0.341 61.814 62.100 0.092 0.000 0.988 94 T CB -0.368 68.542 68.868 0.071 0.000 0.988 94 T HN 0.409 nan 8.240 nan 0.000 0.530 95 N N 1.064 119.854 118.700 0.151 0.000 2.573 95 N HA 0.290 5.027 4.740 -0.004 0.000 0.262 95 N C 0.738 176.364 175.510 0.194 0.000 1.029 95 N CA -0.371 52.773 53.050 0.156 0.000 0.882 95 N CB 1.830 40.413 38.487 0.160 0.000 1.204 95 N HN 0.065 nan 8.380 nan 0.000 0.519 96 R N 2.903 123.496 120.500 0.156 0.000 2.091 96 R HA -0.126 4.211 4.340 -0.004 0.000 0.238 96 R C 1.816 178.232 176.300 0.192 0.000 1.136 96 R CA 1.996 58.201 56.100 0.175 0.000 0.959 96 R CB -0.280 30.095 30.300 0.124 0.000 0.856 96 R HN 0.715 nan 8.270 nan 0.000 0.437 97 Q N -0.165 119.724 119.800 0.148 0.000 2.124 97 Q HA -0.139 4.198 4.340 -0.004 0.000 0.202 97 Q C 1.717 177.809 176.000 0.154 0.000 0.977 97 Q CA 2.045 57.923 55.803 0.125 0.000 0.850 97 Q CB -0.128 28.671 28.738 0.102 0.000 0.901 97 Q HN 0.559 nan 8.270 nan 0.000 0.429 98 S N -0.596 115.227 115.700 0.206 0.000 2.423 98 S HA -0.137 4.331 4.470 -0.004 0.000 0.231 98 S C 1.635 176.399 174.600 0.273 0.000 1.014 98 S CA 0.719 59.072 58.200 0.256 0.000 0.965 98 S CB -0.481 62.893 63.200 0.290 0.000 0.785 98 S HN 0.531 nan 8.310 nan 0.000 0.495 99 F N 2.497 122.477 119.950 0.049 0.000 2.234 99 F HA 0.252 4.777 4.527 -0.004 0.000 0.296 99 F C 2.148 177.877 175.800 -0.118 0.000 1.089 99 F CA 1.007 58.884 58.000 -0.204 0.000 1.343 99 F CB -0.400 38.398 39.000 -0.338 0.000 1.040 99 F HN 0.181 nan 8.300 nan 0.000 0.498 100 E N -0.109 120.013 120.200 -0.130 0.000 2.265 100 E HA -0.189 4.158 4.350 -0.004 0.000 0.196 100 E C 1.394 177.891 176.600 -0.172 0.000 0.996 100 E CA 0.859 57.137 56.400 -0.204 0.000 0.832 100 E CB -0.248 29.427 29.700 -0.042 0.000 0.756 100 E HN 0.438 nan 8.360 nan 0.000 0.491 101 N N 0.344 119.010 118.700 -0.057 0.000 2.412 101 N HA -0.059 4.679 4.740 -0.004 0.000 0.184 101 N C 1.740 177.290 175.510 0.066 0.000 1.101 101 N CA 1.036 54.089 53.050 0.004 0.000 0.881 101 N CB 0.176 38.751 38.487 0.147 0.000 0.969 101 N HN 0.273 nan 8.380 nan 0.000 0.459 102 T N -2.131 112.424 114.554 0.001 0.000 2.759 102 T HA -0.110 4.237 4.350 -0.004 0.000 0.269 102 T C 1.945 176.630 174.700 -0.026 0.000 1.042 102 T CA 1.480 63.621 62.100 0.069 0.000 1.140 102 T CB -0.690 68.116 68.868 -0.103 0.000 0.864 102 T HN -0.026 nan 8.240 nan 0.000 0.455 103 T N 1.593 116.056 114.554 -0.153 0.000 2.746 103 T HA -0.062 4.286 4.350 -0.004 0.000 0.267 103 T C 1.863 176.458 174.700 -0.176 0.000 1.039 103 T CA 1.596 63.595 62.100 -0.168 0.000 1.142 103 T CB -0.319 68.483 68.868 -0.111 0.000 0.866 103 T HN 0.566 nan 8.240 nan 0.000 0.444 104 K N -0.330 119.955 120.400 -0.191 0.000 2.063 104 K HA -0.146 4.172 4.320 -0.004 0.000 0.208 104 K C 2.036 178.446 176.600 -0.317 0.000 1.048 104 K CA 1.475 57.584 56.287 -0.297 0.000 0.928 104 K CB -0.236 32.004 32.500 -0.433 0.000 0.713 104 K HN 0.462 nan 8.250 nan 0.000 0.442 105 W N 0.911 122.166 121.300 -0.075 0.000 2.388 105 W HA -0.007 4.651 4.660 -0.004 0.000 0.294 105 W C 1.937 178.390 176.519 -0.109 0.000 1.212 105 W CA 0.352 57.664 57.345 -0.055 0.000 1.271 105 W CB -0.104 29.343 29.460 -0.021 0.000 1.126 105 W HN 0.023 nan 8.180 nan 0.000 0.535 106 I N 0.074 120.652 120.570 0.013 0.000 2.315 106 I HA -0.306 3.861 4.170 -0.004 0.000 0.248 106 I C 2.532 178.525 176.117 -0.206 0.000 1.117 106 I CA 1.044 62.241 61.300 -0.171 0.000 1.404 106 I CB -0.521 37.207 38.000 -0.453 0.000 1.071 106 I HN 0.014 nan 8.210 nan 0.000 0.419 107 Q N 0.472 120.150 119.800 -0.204 0.000 2.079 107 Q HA -0.192 4.146 4.340 -0.004 0.000 0.200 107 Q C 1.785 177.736 176.000 -0.081 0.000 0.974 107 Q CA 1.385 57.102 55.803 -0.144 0.000 0.840 107 Q CB -0.418 28.245 28.738 -0.125 0.000 0.898 107 Q HN 0.508 nan 8.270 nan 0.000 0.430 108 D N 0.509 120.872 120.400 -0.061 0.000 2.149 108 D HA -0.116 4.522 4.640 -0.004 0.000 0.198 108 D C 2.034 178.343 176.300 0.015 0.000 0.990 108 D CA 0.786 54.777 54.000 -0.014 0.000 0.839 108 D CB -0.153 40.668 40.800 0.035 0.000 0.948 108 D HN 0.275 nan 8.370 nan 0.000 0.460 109 I N 0.505 121.086 120.570 0.018 0.000 2.202 109 I HA -0.222 3.946 4.170 -0.004 0.000 0.242 109 I C 2.450 178.553 176.117 -0.022 0.000 1.091 109 I CA 0.670 61.971 61.300 0.002 0.000 1.368 109 I CB -0.178 37.814 38.000 -0.014 0.000 1.058 109 I HN -0.041 nan 8.210 nan 0.000 0.410 110 L N 0.427 121.626 121.223 -0.040 0.000 2.046 110 L HA -0.210 4.127 4.340 -0.004 0.000 0.208 110 L C 2.353 179.213 176.870 -0.018 0.000 1.077 110 L CA 1.154 55.977 54.840 -0.028 0.000 0.747 110 L CB -0.823 41.218 42.059 -0.029 0.000 0.896 110 L HN 0.332 nan 8.230 nan 0.000 0.432 111 N N 0.130 118.818 118.700 -0.021 0.000 2.069 111 N HA -0.231 4.506 4.740 -0.004 0.000 0.191 111 N C 1.884 177.386 175.510 -0.013 0.000 1.031 111 N CA 1.514 54.554 53.050 -0.016 0.000 0.852 111 N CB -0.150 38.324 38.487 -0.021 0.000 1.018 111 N HN 0.310 nan 8.380 nan 0.000 0.423 112 E N 0.463 120.656 120.200 -0.011 0.000 2.158 112 E HA 0.015 4.363 4.350 -0.004 0.000 0.191 112 E C 1.141 177.731 176.600 -0.016 0.000 0.982 112 E CA 1.015 57.408 56.400 -0.011 0.000 0.823 112 E CB 0.294 29.990 29.700 -0.005 0.000 0.766 112 E HN 0.119 nan 8.360 nan 0.000 0.468 113 R N -1.065 119.424 120.500 -0.018 0.000 2.469 113 R HA 0.326 4.664 4.340 -0.004 0.000 0.250 113 R C 1.264 177.555 176.300 -0.016 0.000 0.909 113 R CA 0.466 56.553 56.100 -0.021 0.000 1.050 113 R CB 0.197 30.478 30.300 -0.031 0.000 1.256 113 R HN 0.212 nan 8.270 nan 0.000 0.550 114 G N 2.562 111.355 108.800 -0.012 0.000 2.611 114 G HA2 -0.410 3.547 3.960 -0.004 0.000 0.301 114 G HA3 -0.410 3.547 3.960 -0.004 0.000 0.301 114 G C 0.605 175.502 174.900 -0.005 0.000 1.233 114 G CA 0.717 45.814 45.100 -0.006 0.000 0.993 114 G HN 0.299 nan 8.290 nan 0.000 0.553 115 K N 1.192 121.591 120.400 -0.003 0.000 2.459 115 K HA 0.084 4.402 4.320 -0.004 0.000 0.193 115 K C 0.472 177.067 176.600 -0.008 0.000 1.030 115 K CA 0.628 56.914 56.287 -0.002 0.000 1.026 115 K CB 0.165 32.666 32.500 0.001 0.000 0.809 115 K HN 0.417 nan 8.250 nan 0.000 0.504 116 D N 1.690 122.083 120.400 -0.011 0.000 2.870 116 D HA 0.020 4.658 4.640 -0.004 0.000 0.241 116 D C -0.554 175.733 176.300 -0.021 0.000 1.234 116 D CA 0.346 54.339 54.000 -0.012 0.000 0.844 116 D CB 0.359 41.154 40.800 -0.008 0.000 1.051 116 D HN -0.132 nan 8.370 nan 0.000 0.469 117 V N 0.764 120.661 119.914 -0.029 0.000 2.924 117 V HA 0.180 4.297 4.120 -0.004 0.000 0.300 117 V C -1.585 174.478 176.094 -0.052 0.000 1.227 117 V CA -0.912 61.361 62.300 -0.045 0.000 0.954 117 V CB 2.519 34.311 31.823 -0.052 0.000 1.055 117 V HN -0.099 nan 8.190 nan 0.000 0.429 118 I N 6.643 127.169 120.570 -0.072 0.000 2.371 118 I HA 0.432 4.600 4.170 -0.004 0.000 0.290 118 I C 0.152 176.215 176.117 -0.090 0.000 1.028 118 I CA 0.083 61.337 61.300 -0.077 0.000 1.345 118 I CB 1.001 38.940 38.000 -0.101 0.000 1.407 118 I HN 0.443 nan 8.210 nan 0.000 0.501 119 I N 5.052 125.584 120.570 -0.063 0.000 2.474 119 I HA 0.639 4.807 4.170 -0.004 0.000 0.294 119 I C 0.024 176.114 176.117 -0.046 0.000 1.005 119 I CA -0.654 60.605 61.300 -0.068 0.000 1.113 119 I CB 2.094 40.069 38.000 -0.041 0.000 1.289 119 I HN 0.643 nan 8.210 nan 0.000 0.436 120 A N 6.071 128.848 122.820 -0.072 0.000 2.393 120 A HA 0.766 5.083 4.320 -0.004 0.000 0.306 120 A C -1.442 176.157 177.584 0.024 0.000 1.050 120 A CA -0.480 51.547 52.037 -0.017 0.000 0.724 120 A CB 1.621 20.567 19.000 -0.090 0.000 1.248 120 A HN 0.582 nan 8.150 nan 0.000 0.424 121 L N 3.148 124.462 121.223 0.150 0.000 2.296 121 L HA 0.735 5.073 4.340 -0.004 0.000 0.286 121 L C -1.069 175.948 176.870 0.245 0.000 1.023 121 L CA -0.219 54.778 54.840 0.262 0.000 0.812 121 L CB 1.654 43.956 42.059 0.405 0.000 1.223 121 L HN 0.420 nan 8.230 nan 0.000 0.421 122 V N 4.429 124.431 119.914 0.147 0.000 2.487 122 V HA 0.642 4.759 4.120 -0.004 0.000 0.298 122 V C 0.448 176.330 176.094 -0.354 0.000 1.028 122 V CA -0.503 61.757 62.300 -0.067 0.000 0.860 122 V CB 1.573 33.355 31.823 -0.068 0.000 0.991 122 V HN 0.889 nan 8.190 nan 0.000 0.427 123 G N 3.517 111.983 108.800 -0.556 0.000 2.356 123 G HA2 0.319 4.276 3.960 -0.004 0.000 0.312 123 G HA3 0.319 4.276 3.960 -0.004 0.000 0.312 123 G C -0.369 174.258 174.900 -0.455 0.000 1.096 123 G CA -0.334 44.171 45.100 -0.992 0.000 0.950 123 G HN 0.653 nan 8.290 nan 0.000 0.428 124 N N 1.640 120.121 118.700 -0.365 0.000 2.476 124 N HA 0.283 5.021 4.740 -0.004 0.000 0.276 124 N C -0.127 175.333 175.510 -0.084 0.000 1.204 124 N CA -0.585 52.376 53.050 -0.148 0.000 0.974 124 N CB 0.617 39.061 38.487 -0.072 0.000 1.204 124 N HN 0.450 nan 8.380 nan 0.000 0.543 125 K N -0.086 120.287 120.400 -0.045 0.000 3.224 125 K HA -0.129 4.189 4.320 -0.004 0.000 0.270 125 K C 0.306 176.891 176.600 -0.024 0.000 1.165 125 K CA 0.378 56.647 56.287 -0.029 0.000 0.801 125 K CB -1.889 30.614 32.500 0.005 0.000 1.286 125 K HN 0.639 nan 8.250 nan 0.000 0.500 126 T N 0.946 115.485 114.554 -0.026 0.000 3.113 126 T HA -0.082 4.266 4.350 -0.004 0.000 0.263 126 T C 1.313 176.015 174.700 0.003 0.000 1.143 126 T CA 1.466 63.569 62.100 0.005 0.000 1.090 126 T CB -0.059 68.826 68.868 0.029 0.000 0.922 126 T HN 0.471 nan 8.240 nan 0.000 0.521 127 D N 0.536 120.914 120.400 -0.038 0.000 2.349 127 D HA -0.027 4.610 4.640 -0.004 0.000 0.224 127 D C 0.899 177.182 176.300 -0.027 0.000 1.029 127 D CA 0.215 54.184 54.000 -0.052 0.000 0.879 127 D CB -0.065 40.656 40.800 -0.132 0.000 0.906 127 D HN 0.443 nan 8.370 nan 0.000 0.528 128 L N 0.818 122.035 121.223 -0.009 0.000 3.100 128 L HA 0.369 4.707 4.340 -0.004 0.000 0.259 128 L C 1.922 178.803 176.870 0.019 0.000 1.316 128 L CA -0.501 54.343 54.840 0.006 0.000 0.992 128 L CB 1.033 43.100 42.059 0.013 0.000 1.390 128 L HN -0.063 nan 8.230 nan 0.000 0.550 129 G N 0.469 109.281 108.800 0.020 0.000 2.475 129 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.220 129 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.220 129 G C 1.093 176.009 174.900 0.027 0.000 1.125 129 G CA 1.023 46.140 45.100 0.028 0.000 0.755 129 G HN 0.614 nan 8.290 nan 0.000 0.565 130 D N 0.563 120.976 120.400 0.022 0.000 2.310 130 D HA -0.070 4.567 4.640 -0.004 0.000 0.212 130 D C 1.936 178.251 176.300 0.025 0.000 0.965 130 D CA 0.475 54.488 54.000 0.022 0.000 0.879 130 D CB -0.143 40.668 40.800 0.018 0.000 0.921 130 D HN 0.405 nan 8.370 nan 0.000 0.510 131 L N 0.119 121.359 121.223 0.029 0.000 2.769 131 L HA 0.173 4.511 4.340 -0.004 0.000 0.240 131 L C 1.024 177.919 176.870 0.041 0.000 1.163 131 L CA -0.549 54.311 54.840 0.034 0.000 0.962 131 L CB 0.160 42.240 42.059 0.035 0.000 1.258 131 L HN -0.178 nan 8.230 nan 0.000 0.513 132 R N 1.456 121.980 120.500 0.041 0.000 2.538 132 R HA -0.018 4.319 4.340 -0.004 0.000 0.282 132 R C 0.479 176.806 176.300 0.044 0.000 1.009 132 R CA 0.372 56.501 56.100 0.047 0.000 1.063 132 R CB 0.583 30.912 30.300 0.049 0.000 0.945 132 R HN -0.008 nan 8.270 nan 0.000 0.414 133 K N 2.915 123.344 120.400 0.049 0.000 2.440 133 K HA 0.174 4.491 4.320 -0.004 0.000 0.207 133 K C -0.597 176.010 176.600 0.012 0.000 1.112 133 K CA 0.171 56.482 56.287 0.040 0.000 1.036 133 K CB 1.172 33.706 32.500 0.058 0.000 0.935 133 K HN 0.343 nan 8.250 nan 0.000 0.564 134 V N 2.790 122.701 119.914 -0.006 0.000 2.443 134 V HA 0.203 4.320 4.120 -0.004 0.000 0.293 134 V C 0.171 176.231 176.094 -0.057 0.000 1.021 134 V CA -1.074 61.152 62.300 -0.122 0.000 0.848 134 V CB 1.487 33.143 31.823 -0.278 0.000 0.998 134 V HN 0.251 nan 8.190 nan 0.000 0.424 135 T N 1.076 115.595 114.554 -0.059 0.000 2.860 135 T HA 0.164 4.511 4.350 -0.004 0.000 0.299 135 T C 0.948 175.698 174.700 0.083 0.000 1.045 135 T CA 0.063 62.184 62.100 0.034 0.000 1.071 135 T CB 0.728 69.617 68.868 0.036 0.000 0.985 135 T HN 0.554 nan 8.240 nan 0.000 0.537 136 Y N 0.962 121.308 120.300 0.077 0.000 2.207 136 Y HA -0.111 4.436 4.550 -0.004 0.000 0.287 136 Y C 2.531 178.493 175.900 0.104 0.000 1.156 136 Y CA 2.179 60.394 58.100 0.192 0.000 1.182 136 Y CB -0.268 38.295 38.460 0.172 0.000 0.979 136 Y HN 0.965 nan 8.280 nan 0.000 0.521 137 E N 0.071 120.398 120.200 0.212 0.000 2.049 137 E HA -0.284 4.063 4.350 -0.004 0.000 0.198 137 E C 2.101 178.645 176.600 -0.093 0.000 1.007 137 E CA 1.934 58.380 56.400 0.077 0.000 0.809 137 E CB -0.139 29.605 29.700 0.073 0.000 0.749 137 E HN 0.636 nan 8.360 nan 0.000 0.450 138 E N 0.033 120.170 120.200 -0.105 0.000 2.070 138 E HA -0.127 4.220 4.350 -0.004 0.000 0.197 138 E C 1.184 177.666 176.600 -0.196 0.000 1.004 138 E CA 0.702 57.023 56.400 -0.132 0.000 0.805 138 E CB -0.333 29.239 29.700 -0.213 0.000 0.744 138 E HN 0.235 nan 8.360 nan 0.000 0.451 142 K N 2.189 122.535 120.400 -0.090 0.000 2.057 142 K HA 0.019 4.336 4.320 -0.004 0.000 0.207 142 K C 1.746 178.364 176.600 0.029 0.000 1.049 142 K CA 2.000 58.285 56.287 -0.004 0.000 0.931 142 K CB -0.389 32.140 32.500 0.048 0.000 0.714 142 K HN 0.251 nan 8.250 nan 0.000 0.440 143 A N 0.481 123.261 122.820 -0.066 0.000 1.933 143 A HA -0.195 4.123 4.320 -0.004 0.000 0.218 143 A C 2.202 179.796 177.584 0.016 0.000 1.175 143 A CA 1.766 53.812 52.037 0.014 0.000 0.628 143 A CB -0.613 18.375 19.000 -0.020 0.000 0.814 143 A HN 0.603 nan 8.150 nan 0.000 0.444 144 Q N -0.551 119.216 119.800 -0.055 0.000 2.172 144 Q HA -0.185 4.153 4.340 -0.004 0.000 0.200 144 Q C 2.005 177.962 176.000 -0.072 0.000 0.964 144 Q CA 1.434 57.208 55.803 -0.049 0.000 0.855 144 Q CB -0.126 28.572 28.738 -0.066 0.000 0.918 144 Q HN 0.810 nan 8.270 nan 0.000 0.444 145 E N -0.681 119.447 120.200 -0.119 0.000 2.153 145 E HA -0.199 4.148 4.350 -0.004 0.000 0.194 145 E C 0.347 176.703 176.600 -0.407 0.000 0.988 145 E CA 1.042 57.272 56.400 -0.284 0.000 0.811 145 E CB 0.120 29.590 29.700 -0.383 0.000 0.746 145 E HN 0.484 nan 8.360 nan 0.000 0.466 146 Y N 0.089 120.368 120.300 -0.034 0.000 2.584 146 Y HA 0.260 4.808 4.550 -0.004 0.000 0.254 146 Y C -0.056 175.834 175.900 -0.017 0.000 1.177 146 Y CA -0.367 57.719 58.100 -0.024 0.000 1.216 146 Y CB 0.541 38.988 38.460 -0.021 0.000 1.172 146 Y HN -0.044 nan 8.280 nan 0.000 0.529 147 N N 0.977 119.725 118.700 0.081 0.000 2.727 147 N HA -0.163 4.574 4.740 -0.004 0.000 0.249 147 N C 0.185 175.735 175.510 0.067 0.000 1.048 147 N CA 1.442 54.524 53.050 0.053 0.000 0.714 147 N CB -1.336 37.172 38.487 0.036 0.000 0.959 147 N HN 0.518 nan 8.380 nan 0.000 0.544 151 H N 3.980 122.588 119.070 -0.770 0.000 2.996 151 H HA 0.424 4.977 4.556 -0.004 0.000 0.368 151 H C -1.309 173.591 175.328 -0.713 0.000 1.185 151 H CA -0.836 54.850 56.048 -0.603 0.000 1.160 151 H CB 2.807 32.415 29.762 -0.256 0.000 1.820 151 H HN 0.579 nan 8.280 nan 0.000 0.547 152 E N 1.835 121.849 120.200 -0.311 0.000 2.176 152 E HA 0.363 4.710 4.350 -0.004 0.000 0.267 152 E C -0.378 176.188 176.600 -0.057 0.000 0.893 152 E CA -0.661 55.614 56.400 -0.207 0.000 0.761 152 E CB 2.584 32.246 29.700 -0.063 0.000 1.133 152 E HN 0.683 nan 8.360 nan 0.000 0.409 153 T N -1.052 113.465 114.554 -0.062 0.000 2.858 153 T HA 0.596 4.943 4.350 -0.004 0.000 0.285 153 T C -0.409 174.283 174.700 -0.014 0.000 1.052 153 T CA -0.922 61.174 62.100 -0.006 0.000 1.009 153 T CB 1.845 70.715 68.868 0.004 0.000 1.241 153 T HN 0.208 nan 8.240 nan 0.000 0.542 154 S N -0.843 114.851 115.700 -0.009 0.000 2.737 154 S HA 0.592 5.060 4.470 -0.004 0.000 0.269 154 S C 0.802 175.334 174.600 -0.114 0.000 1.150 154 S CA -0.140 58.011 58.200 -0.082 0.000 1.077 154 S CB 0.600 63.720 63.200 -0.135 0.000 1.075 154 S HN 1.125 nan 8.310 nan 0.000 0.476 155 A N 4.839 127.601 122.820 -0.096 0.000 1.970 155 A HA 0.076 4.393 4.320 -0.004 0.000 0.216 155 A C 1.958 179.319 177.584 -0.372 0.000 1.170 155 A CA 1.272 53.277 52.037 -0.052 0.000 0.645 155 A CB -0.364 18.724 19.000 0.147 0.000 0.816 155 A HN 0.787 nan 8.150 nan 0.000 0.447 156 K N -0.116 119.788 120.400 -0.828 0.000 2.002 156 K HA -0.068 4.249 4.320 -0.004 0.000 0.209 156 K C 1.982 178.105 176.600 -0.796 0.000 1.048 156 K CA 1.353 56.672 56.287 -1.613 0.000 0.930 156 K CB -0.294 31.540 32.500 -1.111 0.000 0.714 156 K HN 0.337 nan 8.250 nan 0.000 0.438 157 A N 0.015 122.500 122.820 -0.559 0.000 2.123 157 A HA 0.178 4.496 4.320 -0.004 0.000 0.214 157 A C 1.126 178.450 177.584 -0.433 0.000 1.152 157 A CA 0.881 52.588 52.037 -0.549 0.000 0.728 157 A CB -0.333 18.151 19.000 -0.860 0.000 0.814 157 A HN 0.592 nan 8.150 nan 0.000 0.464 158 G N -0.327 108.305 108.800 -0.279 0.000 2.289 158 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.280 158 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.280 158 G C -0.266 174.686 174.900 0.088 0.000 1.089 158 G CA 0.349 45.407 45.100 -0.069 0.000 0.939 158 G HN 0.832 nan 8.290 nan 0.000 0.499 159 H N -0.571 118.479 119.070 -0.032 0.000 2.466 159 H HA 0.383 4.937 4.556 -0.004 0.000 0.338 159 H C 1.006 176.335 175.328 0.002 0.000 1.091 159 H CA -0.643 55.396 56.048 -0.015 0.000 1.207 159 H CB 0.796 30.543 29.762 -0.025 0.000 1.466 159 H HN 0.411 nan 8.280 nan 0.000 0.493 160 N N 2.019 120.792 118.700 0.123 0.000 2.727 160 N HA -0.212 4.525 4.740 -0.004 0.000 0.249 160 N C 0.101 175.651 175.510 0.067 0.000 1.048 160 N CA 0.552 53.648 53.050 0.077 0.000 0.714 160 N CB -0.873 37.658 38.487 0.074 0.000 0.959 160 N HN 0.599 nan 8.380 nan 0.000 0.544 161 I N -0.499 120.128 120.570 0.095 0.000 3.172 161 I HA -0.034 4.134 4.170 -0.004 0.000 0.278 161 I C 1.897 178.134 176.117 0.199 0.000 1.174 161 I CA 0.177 61.560 61.300 0.137 0.000 1.445 161 I CB -0.014 38.083 38.000 0.162 0.000 1.175 161 I HN 0.163 nan 8.210 nan 0.000 0.447 162 K N 0.639 121.138 120.400 0.166 0.000 2.097 162 K HA -0.149 4.168 4.320 -0.004 0.000 0.206 162 K C 2.033 178.724 176.600 0.151 0.000 1.049 162 K CA 1.134 57.542 56.287 0.201 0.000 0.933 162 K CB -0.278 32.308 32.500 0.144 0.000 0.717 162 K HN 0.146 nan 8.250 nan 0.000 0.442 163 V N 1.881 121.834 119.914 0.066 0.000 2.594 163 V HA -0.188 3.929 4.120 -0.004 0.000 0.253 163 V C 1.974 177.999 176.094 -0.114 0.000 1.069 163 V CA 1.191 63.496 62.300 0.009 0.000 1.082 163 V CB -0.219 31.617 31.823 0.023 0.000 0.680 163 V HN 0.243 nan 8.190 nan 0.000 0.469 164 L N -0.172 120.915 121.223 -0.226 0.000 1.994 164 L HA -0.067 4.270 4.340 -0.004 0.000 0.208 164 L C 2.129 178.797 176.870 -0.335 0.000 1.071 164 L CA 2.399 56.956 54.840 -0.470 0.000 0.745 164 L CB -0.913 40.878 42.059 -0.446 0.000 0.892 164 L HN 0.331 nan 8.230 nan 0.000 0.431 165 F N -0.035 119.744 119.950 -0.285 0.000 2.234 165 F HA -0.098 4.426 4.527 -0.004 0.000 0.299 165 F C 2.539 178.237 175.800 -0.169 0.000 1.087 165 F CA 1.329 59.128 58.000 -0.335 0.000 1.340 165 F CB -0.617 37.930 39.000 -0.755 0.000 1.031 165 F HN 0.087 nan 8.300 nan 0.000 0.500 166 K N 0.989 121.440 120.400 0.086 0.000 2.057 166 K HA -0.152 4.166 4.320 -0.004 0.000 0.206 166 K C 1.923 178.527 176.600 0.007 0.000 1.050 166 K CA 1.226 57.555 56.287 0.069 0.000 0.935 166 K CB -0.087 32.463 32.500 0.083 0.000 0.715 166 K HN 0.227 nan 8.250 nan 0.000 0.439 167 K N -0.337 120.047 120.400 -0.026 0.000 2.097 167 K HA -0.071 4.246 4.320 -0.004 0.000 0.205 167 K C 2.103 178.664 176.600 -0.065 0.000 1.050 167 K CA 1.677 57.948 56.287 -0.026 0.000 0.938 167 K CB -0.064 32.439 32.500 0.006 0.000 0.718 167 K HN 0.120 nan 8.250 nan 0.000 0.442 168 T N 0.866 115.347 114.554 -0.123 0.000 2.812 168 T HA -0.082 4.266 4.350 -0.004 0.000 0.264 168 T C 1.933 176.543 174.700 -0.150 0.000 1.042 168 T CA 1.288 63.291 62.100 -0.162 0.000 1.140 168 T CB -0.137 68.576 68.868 -0.259 0.000 0.870 168 T HN 0.299 nan 8.240 nan 0.000 0.445 169 A N 1.593 124.351 122.820 -0.104 0.000 2.067 169 A HA -0.040 4.277 4.320 -0.004 0.000 0.219 169 A C 2.508 180.028 177.584 -0.107 0.000 1.158 169 A CA 1.812 53.793 52.037 -0.094 0.000 0.661 169 A CB -0.602 18.401 19.000 0.004 0.000 0.801 169 A HN 0.590 nan 8.150 nan 0.000 0.452 170 S N 0.832 116.489 115.700 -0.072 0.000 2.348 170 S HA -0.099 4.368 4.470 -0.004 0.000 0.219 170 S C 1.230 175.781 174.600 -0.081 0.000 1.033 170 S CA 0.914 59.081 58.200 -0.054 0.000 0.974 170 S CB -0.486 62.702 63.200 -0.019 0.000 0.868 170 S HN 0.649 nan 8.310 nan 0.000 0.459 171 K N 2.091 122.439 120.400 -0.085 0.000 2.363 171 K HA 0.651 4.968 4.320 -0.004 0.000 0.240 171 K C -0.373 176.147 176.600 -0.134 0.000 1.169 171 K CA -0.544 55.691 56.287 -0.086 0.000 1.131 171 K CB -0.261 32.207 32.500 -0.054 0.000 1.771 171 K HN 0.620 nan 8.250 nan 0.000 0.380 172 L N 0.000 121.103 121.223 -0.199 0.000 2.949 172 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 172 L CA 0.000 54.663 54.840 -0.295 0.000 0.813 172 L CB 0.000 41.840 42.059 -0.365 0.000 0.961 172 L HN 0.000 nan 8.230 nan 0.000 0.502