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 1u0c_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTKYNKEFLL YLAGFVDGDG SIIAQIKPNQ SCKFKHQLSL TFQVTEKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRDRG SVSDYILSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAV DATA SEQUENCE LD 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.489 175.510 -0.034 0.000 1.280 2 N CA 0.000 53.060 53.050 0.017 0.000 0.885 2 N CB 0.000 38.506 38.487 0.032 0.000 1.341 3 T N -0.647 113.859 114.554 -0.080 0.000 2.897 3 T HA 0.556 4.906 4.350 0.000 0.000 0.294 3 T C 0.053 174.517 174.700 -0.392 0.000 1.004 3 T CA -0.421 61.537 62.100 -0.237 0.000 1.106 3 T CB 0.966 69.648 68.868 -0.309 0.000 0.949 3 T HN 0.175 nan 8.240 nan 0.000 0.520 4 K N 2.113 122.304 120.400 -0.349 0.000 2.183 4 K HA 0.481 4.801 4.320 0.000 0.000 0.274 4 K C -1.026 175.355 176.600 -0.365 0.000 1.009 4 K CA -0.506 55.627 56.287 -0.257 0.000 0.888 4 K CB 0.658 33.097 32.500 -0.102 0.000 1.078 4 K HN 0.544 nan 8.250 nan 0.000 0.459 5 Y N 0.794 121.159 120.300 0.109 0.000 2.376 5 Y HA 0.197 4.747 4.550 0.000 0.000 0.325 5 Y C 0.506 176.495 175.900 0.148 0.000 1.199 5 Y CA -1.179 57.013 58.100 0.152 0.000 1.206 5 Y CB 1.035 39.679 38.460 0.308 0.000 1.229 5 Y HN 0.579 nan 8.280 nan 0.000 0.480 6 N N 2.001 120.892 118.700 0.318 0.000 2.431 6 N HA -0.006 4.734 4.740 0.000 0.000 0.265 6 N C 1.025 176.689 175.510 0.257 0.000 1.184 6 N CA 0.066 53.244 53.050 0.212 0.000 0.943 6 N CB 0.667 39.236 38.487 0.137 0.000 1.080 6 N HN 0.690 nan 8.380 nan 0.000 0.477 7 K N 2.965 123.454 120.400 0.148 0.000 2.160 7 K HA -0.233 4.087 4.320 0.000 0.000 0.206 7 K C 0.801 177.355 176.600 -0.076 0.000 1.047 7 K CA 1.596 57.910 56.287 0.046 0.000 0.930 7 K CB 0.108 32.623 32.500 0.025 0.000 0.720 7 K HN 0.696 nan 8.250 nan 0.000 0.450 8 E N -0.383 119.822 120.200 0.007 0.000 2.072 8 E HA -0.175 4.175 4.350 0.000 0.000 0.190 8 E C 1.818 178.458 176.600 0.066 0.000 0.982 8 E CA 1.090 57.486 56.400 -0.005 0.000 0.803 8 E CB -0.225 29.491 29.700 0.027 0.000 0.755 8 E HN 0.350 nan 8.360 nan 0.000 0.453 9 F N 1.716 121.660 119.950 -0.010 0.000 2.126 9 F HA -0.190 4.337 4.527 0.000 0.000 0.299 9 F C 1.824 177.660 175.800 0.059 0.000 1.096 9 F CA 1.315 59.326 58.000 0.019 0.000 1.255 9 F CB -0.166 38.852 39.000 0.029 0.000 0.997 9 F HN -0.093 nan 8.300 nan 0.000 0.479 10 L N -0.408 120.756 121.223 -0.098 0.000 2.141 10 L HA -0.185 4.155 4.340 0.000 0.000 0.209 10 L C 2.467 179.202 176.870 -0.226 0.000 1.094 10 L CA 0.899 55.615 54.840 -0.207 0.000 0.763 10 L CB -0.634 41.461 42.059 0.060 0.000 0.908 10 L HN 0.244 nan 8.230 nan 0.000 0.437 11 L N -1.657 119.357 121.223 -0.348 0.000 2.044 11 L HA -0.242 4.099 4.340 0.000 0.000 0.205 11 L C 2.593 179.398 176.870 -0.109 0.000 1.075 11 L CA 1.296 55.922 54.840 -0.357 0.000 0.747 11 L CB -0.608 41.206 42.059 -0.410 0.000 0.903 11 L HN 0.169 nan 8.230 nan 0.000 0.435 12 Y N 0.298 120.511 120.300 -0.146 0.000 2.114 12 Y HA -0.311 4.239 4.550 0.000 0.000 0.284 12 Y C 2.363 178.248 175.900 -0.024 0.000 1.143 12 Y CA 1.711 59.781 58.100 -0.051 0.000 1.135 12 Y CB -0.341 38.108 38.460 -0.018 0.000 0.980 12 Y HN 0.037 nan 8.280 nan 0.000 0.499 13 L N 0.953 122.226 121.223 0.084 0.000 2.042 13 L HA -0.146 4.194 4.340 0.000 0.000 0.210 13 L C 2.489 179.379 176.870 0.033 0.000 1.076 13 L CA 2.177 57.028 54.840 0.018 0.000 0.749 13 L CB -1.477 40.379 42.059 -0.339 0.000 0.893 13 L HN 0.343 nan 8.230 nan 0.000 0.432 14 A N -0.666 122.140 122.820 -0.023 0.000 1.908 14 A HA -0.128 4.193 4.320 0.000 0.000 0.218 14 A C 2.359 179.945 177.584 0.004 0.000 1.181 14 A CA 1.731 53.782 52.037 0.023 0.000 0.627 14 A CB -1.577 17.470 19.000 0.078 0.000 0.818 14 A HN 0.537 nan 8.150 nan 0.000 0.445 15 G N -1.608 107.154 108.800 -0.062 0.000 2.421 15 G HA2 -0.210 3.751 3.960 0.000 0.000 0.216 15 G HA3 -0.210 3.751 3.960 0.000 0.000 0.216 15 G C 1.466 176.296 174.900 -0.117 0.000 1.171 15 G CA 1.080 46.114 45.100 -0.109 0.000 0.775 15 G HN 0.453 nan 8.290 nan 0.000 0.543 16 F N 1.010 120.797 119.950 -0.273 0.000 2.134 16 F HA -0.074 4.453 4.527 0.000 0.000 0.299 16 F C 2.750 178.501 175.800 -0.082 0.000 1.097 16 F CA 1.182 59.058 58.000 -0.207 0.000 1.264 16 F CB -0.106 38.813 39.000 -0.135 0.000 1.001 16 F HN 0.005 nan 8.300 nan 0.000 0.479 17 V N 0.038 120.046 119.914 0.156 0.000 2.295 17 V HA -0.309 3.811 4.120 0.000 0.000 0.246 17 V C 1.966 178.057 176.094 -0.005 0.000 1.049 17 V CA 2.216 64.604 62.300 0.147 0.000 1.024 17 V CB -0.663 31.341 31.823 0.302 0.000 0.648 17 V HN 0.224 nan 8.190 nan 0.000 0.447 18 D N 0.135 120.520 120.400 -0.025 0.000 2.311 18 D HA -0.099 4.541 4.640 0.000 0.000 0.212 18 D C 1.863 178.088 176.300 -0.125 0.000 0.972 18 D CA 1.416 55.381 54.000 -0.059 0.000 0.887 18 D CB -0.146 40.622 40.800 -0.053 0.000 0.915 18 D HN 0.523 nan 8.370 nan 0.000 0.497 19 G N -0.059 108.610 108.800 -0.218 0.000 2.664 19 G HA2 -0.099 3.861 3.960 0.000 0.000 0.216 19 G HA3 -0.099 3.861 3.960 0.000 0.000 0.216 19 G C 1.019 175.724 174.900 -0.324 0.000 1.243 19 G CA 0.028 44.948 45.100 -0.300 0.000 0.859 19 G HN 0.044 nan 8.290 nan 0.000 0.574 20 D N 0.704 120.812 120.400 -0.487 0.000 2.349 20 D HA 0.219 4.860 4.640 0.000 0.000 0.214 20 D C 1.270 177.445 176.300 -0.208 0.000 1.063 20 D CA 0.041 53.817 54.000 -0.372 0.000 0.847 20 D CB 0.534 41.017 40.800 -0.528 0.000 0.933 20 D HN 0.264 nan 8.370 nan 0.000 0.513 21 G N -0.365 108.339 108.800 -0.160 0.000 2.528 21 G HA2 0.427 4.387 3.960 0.000 0.000 0.289 21 G HA3 0.427 4.387 3.960 0.000 0.000 0.289 21 G C -0.570 174.263 174.900 -0.112 0.000 1.192 21 G CA -0.275 44.760 45.100 -0.109 0.000 0.921 21 G HN 0.033 nan 8.290 nan 0.000 0.512 22 S N -0.617 114.985 115.700 -0.164 0.000 2.614 22 S HA 0.508 4.978 4.470 0.000 0.000 0.275 22 S C -0.873 173.683 174.600 -0.073 0.000 1.161 22 S CA -0.642 57.497 58.200 -0.102 0.000 0.969 22 S CB 0.714 63.852 63.200 -0.103 0.000 1.059 22 S HN 0.433 nan 8.310 nan 0.000 0.482 23 I N 5.746 126.330 120.570 0.025 0.000 2.354 23 I HA 0.482 4.652 4.170 0.000 0.000 0.286 23 I C -0.935 175.217 176.117 0.058 0.000 1.007 23 I CA -0.498 60.864 61.300 0.102 0.000 1.167 23 I CB 1.191 39.281 38.000 0.150 0.000 1.320 23 I HN 0.523 nan 8.210 nan 0.000 0.458 24 I N 5.671 126.276 120.570 0.058 0.000 2.608 24 I HA 0.699 4.869 4.170 0.000 0.000 0.295 24 I C -0.160 175.991 176.117 0.058 0.000 1.049 24 I CA -0.507 60.818 61.300 0.043 0.000 1.063 24 I CB 2.158 40.170 38.000 0.020 0.000 1.248 24 I HN 0.528 nan 8.210 nan 0.000 0.424 25 A N 5.287 128.138 122.820 0.052 0.000 2.343 25 A HA 0.830 5.150 4.320 0.000 0.000 0.316 25 A C -0.936 176.676 177.584 0.048 0.000 1.104 25 A CA -0.508 51.564 52.037 0.058 0.000 0.768 25 A CB 1.230 20.269 19.000 0.064 0.000 1.213 25 A HN 0.725 nan 8.150 nan 0.000 0.456 26 Q N 0.979 120.810 119.800 0.052 0.000 2.413 26 Q HA 0.601 4.941 4.340 0.000 0.000 0.276 26 Q C -1.276 174.762 176.000 0.063 0.000 1.099 26 Q CA -0.548 55.286 55.803 0.052 0.000 0.814 26 Q CB 2.822 31.594 28.738 0.056 0.000 1.379 26 Q HN 0.706 nan 8.270 nan 0.000 0.436 27 I N 2.177 122.789 120.570 0.071 0.000 2.412 27 I HA 0.260 4.431 4.170 0.000 0.000 0.279 27 I C -0.555 175.670 176.117 0.179 0.000 1.063 27 I CA -0.435 60.932 61.300 0.113 0.000 1.193 27 I CB 0.570 38.606 38.000 0.061 0.000 1.370 27 I HN 0.266 nan 8.210 nan 0.000 0.479 28 K N 7.702 128.210 120.400 0.179 0.000 2.285 28 K HA 0.318 4.638 4.320 0.000 0.000 0.286 28 K C -2.335 174.349 176.600 0.141 0.000 1.072 28 K CA -1.617 54.757 56.287 0.144 0.000 0.913 28 K CB 0.698 33.256 32.500 0.097 0.000 1.067 28 K HN 0.231 nan 8.250 nan 0.000 0.479 29 P HA -0.053 nan 4.420 nan 0.000 0.268 29 P C -0.868 176.354 177.300 -0.130 0.000 1.205 29 P CA 0.041 63.044 63.100 -0.161 0.000 0.771 29 P CB 0.566 32.214 31.700 -0.086 0.000 0.858 30 N N 2.554 121.129 118.700 -0.208 0.000 2.697 30 N HA -0.006 4.734 4.740 0.000 0.000 0.271 30 N C 0.177 175.613 175.510 -0.123 0.000 1.149 30 N CA -0.193 52.794 53.050 -0.104 0.000 0.939 30 N CB 1.087 39.553 38.487 -0.036 0.000 1.534 30 N HN 0.172 nan 8.380 nan 0.000 0.556 31 Q N 0.961 120.702 119.800 -0.099 0.000 2.408 31 Q HA 0.049 4.389 4.340 0.000 0.000 0.214 31 Q C 0.924 176.881 176.000 -0.072 0.000 0.957 31 Q CA 0.431 56.181 55.803 -0.088 0.000 0.965 31 Q CB -0.117 28.581 28.738 -0.067 0.000 0.991 31 Q HN 0.667 nan 8.270 nan 0.000 0.505 32 S N -2.971 112.689 115.700 -0.068 0.000 2.603 32 S HA 0.127 4.597 4.470 0.000 0.000 0.232 32 S C 0.712 175.266 174.600 -0.077 0.000 1.016 32 S CA -0.642 57.521 58.200 -0.062 0.000 0.976 32 S CB 0.187 63.361 63.200 -0.042 0.000 0.921 32 S HN 0.181 nan 8.310 nan 0.000 0.516 33 C N 2.228 121.475 119.300 -0.088 0.000 2.382 33 C HA 0.514 4.975 4.460 0.000 0.000 0.363 33 C C 1.891 176.746 174.990 -0.224 0.000 1.213 33 C CA -0.677 58.272 59.018 -0.116 0.000 2.363 33 C CB 1.293 29.003 27.740 -0.051 0.000 2.397 33 C HN 0.682 nan 8.230 nan 0.000 0.573 34 K N 0.277 120.452 120.400 -0.375 0.000 2.074 34 K HA -0.136 4.184 4.320 0.000 0.000 0.209 34 K C 0.433 176.554 176.600 -0.798 0.000 1.048 34 K CA 2.104 57.993 56.287 -0.663 0.000 0.926 34 K CB -0.095 31.810 32.500 -0.992 0.000 0.713 34 K HN 0.707 nan 8.250 nan 0.000 0.444 35 F N 0.736 120.514 119.950 -0.287 0.000 2.684 35 F HA 0.304 4.832 4.527 0.001 0.000 0.298 35 F C -0.129 175.612 175.800 -0.099 0.000 1.120 35 F CA -0.590 57.208 58.000 -0.338 0.000 1.332 35 F CB 0.571 39.037 39.000 -0.889 0.000 0.986 35 F HN -0.122 nan 8.300 nan 0.000 0.524 36 K N -0.063 120.321 120.400 -0.026 0.000 3.020 36 K HA -0.263 4.058 4.320 0.000 0.000 0.266 36 K C -1.338 175.059 176.600 -0.338 0.000 1.067 36 K CA 0.789 57.013 56.287 -0.106 0.000 0.780 36 K CB -2.309 30.140 32.500 -0.085 0.000 1.220 36 K HN 0.561 nan 8.250 nan 0.000 0.483 37 H N -1.364 117.757 119.070 0.086 0.000 3.087 37 H HA 0.270 4.827 4.556 0.001 0.000 0.348 37 H C -0.803 174.692 175.328 0.279 0.000 1.092 37 H CA -0.787 55.384 56.048 0.204 0.000 1.285 37 H CB 1.405 31.368 29.762 0.334 0.000 1.875 37 H HN 0.139 nan 8.280 nan 0.000 0.512 38 Q N 3.711 123.680 119.800 0.281 0.000 2.257 38 Q HA 0.365 4.705 4.340 0.000 0.000 0.255 38 Q C -0.990 175.153 176.000 0.239 0.000 0.920 38 Q CA -0.769 55.176 55.803 0.237 0.000 0.927 38 Q CB 1.066 29.884 28.738 0.134 0.000 1.229 38 Q HN 0.644 nan 8.270 nan 0.000 0.433 39 L N 2.734 124.093 121.223 0.226 0.000 2.290 39 L HA 0.317 4.657 4.340 0.000 0.000 0.284 39 L C 0.038 176.975 176.870 0.112 0.000 1.078 39 L CA -0.218 54.699 54.840 0.129 0.000 0.815 39 L CB 1.527 43.629 42.059 0.072 0.000 1.162 39 L HN 0.567 nan 8.230 nan 0.000 0.435 40 S N 4.468 120.223 115.700 0.093 0.000 2.521 40 S HA 0.720 5.190 4.470 0.000 0.000 0.295 40 S C -0.934 173.716 174.600 0.083 0.000 1.098 40 S CA -0.725 57.528 58.200 0.088 0.000 0.999 40 S CB 1.086 64.336 63.200 0.082 0.000 1.034 40 S HN 0.323 nan 8.310 nan 0.000 0.483 41 L N 3.557 124.834 121.223 0.091 0.000 2.362 41 L HA 0.704 5.044 4.340 0.000 0.000 0.271 41 L C -0.195 176.736 176.870 0.101 0.000 1.002 41 L CA -0.380 54.520 54.840 0.099 0.000 0.818 41 L CB 1.469 43.598 42.059 0.117 0.000 1.298 41 L HN 0.774 nan 8.230 nan 0.000 0.420 42 T N 2.357 116.973 114.554 0.103 0.000 3.032 42 T HA 0.446 4.796 4.350 0.000 0.000 0.312 42 T C -1.168 173.614 174.700 0.138 0.000 1.078 42 T CA -0.381 61.773 62.100 0.090 0.000 1.028 42 T CB 1.827 70.710 68.868 0.023 0.000 1.091 42 T HN 0.299 nan 8.240 nan 0.000 0.457 43 F N 4.444 124.419 119.950 0.041 0.000 2.467 43 F HA 0.673 5.200 4.527 -0.000 0.000 0.336 43 F C -0.272 175.560 175.800 0.053 0.000 1.123 43 F CA -0.515 57.542 58.000 0.095 0.000 0.964 43 F CB 1.186 40.303 39.000 0.195 0.000 1.136 43 F HN 0.664 nan 8.300 nan 0.000 0.447 44 Q N 4.219 123.475 119.800 -0.906 0.000 2.501 44 Q HA 0.814 5.154 4.340 0.000 0.000 0.288 44 Q C -2.353 173.322 176.000 -0.540 0.000 1.051 44 Q CA -1.196 54.237 55.803 -0.616 0.000 0.788 44 Q CB 2.727 31.282 28.738 -0.304 0.000 1.469 44 Q HN 0.469 nan 8.270 nan 0.000 0.416 45 V N 1.208 121.005 119.914 -0.196 0.000 2.623 45 V HA 0.494 4.614 4.120 0.000 0.000 0.304 45 V C -0.843 175.266 176.094 0.024 0.000 1.054 45 V CA -0.484 61.802 62.300 -0.023 0.000 0.882 45 V CB 2.085 34.023 31.823 0.191 0.000 1.002 45 V HN 0.943 nan 8.190 nan 0.000 0.424 46 T N 3.963 118.511 114.554 -0.009 0.000 2.859 46 T HA 0.754 5.104 4.350 0.000 0.000 0.281 46 T C -0.744 173.955 174.700 -0.001 0.000 1.005 46 T CA -0.471 61.621 62.100 -0.014 0.000 1.025 46 T CB 1.828 70.668 68.868 -0.048 0.000 0.977 46 T HN 0.733 nan 8.240 nan 0.000 0.458 47 E N 1.255 121.457 120.200 0.004 0.000 2.375 47 E HA 0.306 4.656 4.350 0.000 0.000 0.280 47 E C -1.035 175.560 176.600 -0.008 0.000 0.972 47 E CA -0.762 55.632 56.400 -0.011 0.000 0.782 47 E CB 1.420 31.112 29.700 -0.013 0.000 1.229 47 E HN 0.449 nan 8.360 nan 0.000 0.439 48 K N 1.270 121.663 120.400 -0.011 0.000 2.550 48 K HA -0.022 4.299 4.320 0.000 0.000 0.280 48 K C 0.474 177.089 176.600 0.024 0.000 0.987 48 K CA 0.945 57.236 56.287 0.007 0.000 1.048 48 K CB 0.402 32.910 32.500 0.013 0.000 0.879 48 K HN 0.616 nan 8.250 nan 0.000 0.491 49 T N 2.956 117.531 114.554 0.035 0.000 2.778 49 T HA -0.236 4.114 4.350 0.000 0.000 0.269 49 T C 1.364 176.112 174.700 0.080 0.000 1.050 49 T CA 1.830 63.962 62.100 0.053 0.000 1.137 49 T CB -0.137 68.761 68.868 0.051 0.000 0.860 49 T HN 0.761 nan 8.240 nan 0.000 0.468 50 Q N 0.609 120.459 119.800 0.084 0.000 2.547 50 Q HA 0.061 4.401 4.340 0.000 0.000 0.217 50 Q C 1.552 177.664 176.000 0.186 0.000 0.978 50 Q CA 0.855 56.732 55.803 0.123 0.000 0.962 50 Q CB -0.077 28.722 28.738 0.101 0.000 0.990 50 Q HN 0.269 nan 8.270 nan 0.000 0.538 51 R N 0.168 120.747 120.500 0.131 0.000 2.544 51 R HA 0.155 4.495 4.340 0.000 0.000 0.426 51 R C 1.108 177.327 176.300 -0.136 0.000 0.943 51 R CA -0.044 56.088 56.100 0.053 0.000 1.162 51 R CB 0.436 30.719 30.300 -0.027 0.000 1.588 51 R HN 0.382 nan 8.270 nan 0.000 0.563 52 R N 0.750 121.274 120.500 0.040 0.000 2.293 52 R HA -0.110 4.231 4.340 0.000 0.000 0.219 52 R C 1.216 177.552 176.300 0.060 0.000 1.091 52 R CA 1.323 57.447 56.100 0.041 0.000 1.004 52 R CB -0.454 29.904 30.300 0.096 0.000 0.865 52 R HN 0.389 nan 8.270 nan 0.000 0.469 53 W N -0.035 121.332 121.300 0.110 0.000 2.374 53 W HA -0.150 4.510 4.660 0.001 0.000 0.288 53 W C 1.236 177.803 176.519 0.080 0.000 1.218 53 W CA 0.098 57.490 57.345 0.077 0.000 1.245 53 W CB -1.085 28.411 29.460 0.060 0.000 1.126 53 W HN 0.026 nan 8.180 nan 0.000 0.545 54 F N 2.183 121.539 119.950 -0.989 0.000 2.234 54 F HA -0.075 4.452 4.527 0.000 0.000 0.299 54 F C 2.241 177.797 175.800 -0.406 0.000 1.087 54 F CA 1.712 59.148 58.000 -0.940 0.000 1.340 54 F CB -0.480 37.795 39.000 -1.208 0.000 1.031 54 F HN -0.244 nan 8.300 nan 0.000 0.500 55 L N -0.601 120.613 121.223 -0.015 0.000 2.131 55 L HA -0.119 4.222 4.340 0.000 0.000 0.206 55 L C 2.123 179.003 176.870 0.018 0.000 1.087 55 L CA 0.847 55.717 54.840 0.049 0.000 0.767 55 L CB -0.808 41.326 42.059 0.126 0.000 0.917 55 L HN 0.001 nan 8.230 nan 0.000 0.441 56 D N 0.717 121.144 120.400 0.045 0.000 2.097 56 D HA -0.224 4.417 4.640 0.000 0.000 0.195 56 D C 2.045 178.348 176.300 0.004 0.000 0.989 56 D CA 1.213 55.255 54.000 0.070 0.000 0.827 56 D CB -0.094 40.773 40.800 0.112 0.000 0.966 56 D HN 0.252 nan 8.370 nan 0.000 0.456 57 K N 1.031 121.402 120.400 -0.048 0.000 2.044 57 K HA -0.174 4.146 4.320 0.000 0.000 0.210 57 K C 2.377 178.862 176.600 -0.192 0.000 1.049 57 K CA 0.948 57.162 56.287 -0.122 0.000 0.927 57 K CB -0.349 32.024 32.500 -0.212 0.000 0.713 57 K HN 0.120 nan 8.250 nan 0.000 0.443 58 L N 0.799 121.854 121.223 -0.280 0.000 2.127 58 L HA -0.185 4.155 4.340 0.000 0.000 0.211 58 L C 2.450 179.154 176.870 -0.276 0.000 1.089 58 L CA 0.760 55.401 54.840 -0.331 0.000 0.757 58 L CB -0.231 41.513 42.059 -0.525 0.000 0.899 58 L HN 0.072 nan 8.230 nan 0.000 0.434 59 V N -0.088 119.768 119.914 -0.096 0.000 2.343 59 V HA -0.335 3.785 4.120 0.000 0.000 0.247 59 V C 2.143 178.255 176.094 0.029 0.000 1.051 59 V CA 2.231 64.583 62.300 0.088 0.000 1.036 59 V CB -0.420 31.505 31.823 0.170 0.000 0.654 59 V HN 0.519 nan 8.190 nan 0.000 0.451 60 D N -0.312 120.077 120.400 -0.018 0.000 2.144 60 D HA -0.161 4.479 4.640 0.000 0.000 0.200 60 D C 2.144 178.398 176.300 -0.076 0.000 0.978 60 D CA 1.398 55.379 54.000 -0.032 0.000 0.833 60 D CB 0.009 40.785 40.800 -0.040 0.000 0.961 60 D HN 0.557 nan 8.370 nan 0.000 0.470 61 E N -0.356 119.755 120.200 -0.147 0.000 2.076 61 E HA -0.026 4.324 4.350 0.000 0.000 0.190 61 E C 2.225 178.738 176.600 -0.145 0.000 0.979 61 E CA 0.529 56.762 56.400 -0.279 0.000 0.807 61 E CB 0.097 29.476 29.700 -0.535 0.000 0.761 61 E HN 0.409 nan 8.360 nan 0.000 0.454 62 I N -0.026 120.513 120.570 -0.051 0.000 2.761 62 I HA -0.046 4.124 4.170 0.000 0.000 0.261 62 I C 1.761 178.015 176.117 0.227 0.000 1.198 62 I CA 0.767 62.116 61.300 0.083 0.000 1.482 62 I CB -0.143 37.723 38.000 -0.223 0.000 1.100 62 I HN 0.309 nan 8.210 nan 0.000 0.445 63 G N 1.079 109.946 108.800 0.112 0.000 2.234 63 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 63 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 63 G C 0.230 175.201 174.900 0.118 0.000 0.987 63 G CA 0.352 45.514 45.100 0.103 0.000 0.625 63 G HN 0.318 nan 8.290 nan 0.000 0.532 64 V N -0.741 119.262 119.914 0.149 0.000 3.181 64 V HA 0.914 5.034 4.120 0.000 0.000 0.308 64 V C 0.524 176.742 176.094 0.207 0.000 1.214 64 V CA 1.164 63.558 62.300 0.155 0.000 1.053 64 V CB 1.754 33.665 31.823 0.147 0.000 1.069 64 V HN 2.422 nan 8.190 nan 0.000 0.441 65 G N 1.967 110.870 108.800 0.171 0.000 2.663 65 G HA2 0.168 4.128 3.960 0.000 0.000 0.686 65 G HA3 0.168 4.128 3.960 0.000 0.000 0.686 65 G C -1.437 173.542 174.900 0.132 0.000 1.288 65 G CA 0.161 45.301 45.100 0.066 0.000 0.836 65 G HN 2.366 nan 8.290 nan 0.000 0.584 66 Y N -2.953 117.258 120.300 -0.148 0.000 2.655 66 Y HA 0.790 5.340 4.550 0.000 0.000 0.336 66 Y C -0.453 175.406 175.900 -0.068 0.000 1.154 66 Y CA -1.549 56.527 58.100 -0.040 0.000 1.055 66 Y CB 1.168 39.609 38.460 -0.032 0.000 1.295 66 Y HN 0.848 nan 8.280 nan 0.000 0.465 67 V N 2.963 122.963 119.914 0.143 0.000 2.435 67 V HA 0.648 4.768 4.120 0.000 0.000 0.290 67 V C -0.413 175.789 176.094 0.179 0.000 1.030 67 V CA -0.714 61.633 62.300 0.079 0.000 0.881 67 V CB 1.213 33.114 31.823 0.131 0.000 0.983 67 V HN 0.884 nan 8.190 nan 0.000 0.445 68 R N 2.122 122.681 120.500 0.099 0.000 2.778 68 R HA 0.751 5.091 4.340 0.000 0.000 0.277 68 R C -1.342 175.005 176.300 0.078 0.000 0.977 68 R CA -0.731 55.455 56.100 0.143 0.000 0.950 68 R CB 1.604 32.012 30.300 0.181 0.000 1.165 68 R HN 0.462 nan 8.270 nan 0.000 0.474 69 D N 1.509 121.954 120.400 0.074 0.000 2.217 69 D HA 0.270 4.910 4.640 0.000 0.000 0.243 69 D C -0.364 175.961 176.300 0.042 0.000 1.054 69 D CA -0.476 53.556 54.000 0.053 0.000 0.838 69 D CB 1.665 42.497 40.800 0.053 0.000 1.162 69 D HN 0.700 nan 8.370 nan 0.000 0.472 70 R N 1.614 122.133 120.500 0.032 0.000 2.701 70 R HA 0.532 4.872 4.340 0.000 0.000 0.281 70 R C 0.687 176.999 176.300 0.020 0.000 1.367 70 R CA -0.633 55.481 56.100 0.024 0.000 1.510 70 R CB 0.177 30.488 30.300 0.018 0.000 1.306 70 R HN 0.538 nan 8.270 nan 0.000 0.682 71 G N 1.532 110.346 108.800 0.023 0.000 2.742 71 G HA2 -0.427 3.533 3.960 0.000 0.000 0.255 71 G HA3 -0.427 3.533 3.960 0.000 0.000 0.255 71 G C 0.730 175.644 174.900 0.023 0.000 1.322 71 G CA 0.266 45.379 45.100 0.021 0.000 0.967 71 G HN 0.599 nan 8.290 nan 0.000 0.556 72 S N -0.145 115.566 115.700 0.018 0.000 2.561 72 S HA 0.552 5.022 4.470 0.000 0.000 0.225 72 S C 0.774 175.385 174.600 0.018 0.000 0.977 72 S CA 1.374 59.585 58.200 0.019 0.000 0.926 72 S CB 0.463 63.671 63.200 0.014 0.000 0.769 72 S HN 1.742 nan 8.310 nan 0.000 0.533 73 V N 0.086 120.009 119.914 0.016 0.000 3.130 73 V HA 0.719 4.839 4.120 0.000 0.000 0.310 73 V C -1.047 175.058 176.094 0.019 0.000 1.158 73 V CA -0.611 61.697 62.300 0.013 0.000 1.029 73 V CB 2.437 34.260 31.823 0.000 0.000 1.057 73 V HN 0.398 nan 8.190 nan 0.000 0.436 74 S N 1.807 117.519 115.700 0.020 0.000 2.599 74 S HA 0.681 5.152 4.470 0.000 0.000 0.287 74 S C -1.793 172.817 174.600 0.017 0.000 1.105 74 S CA -0.811 57.405 58.200 0.027 0.000 0.899 74 S CB 1.778 65.005 63.200 0.045 0.000 1.100 74 S HN 0.799 nan 8.310 nan 0.000 0.482 75 D N 1.116 121.519 120.400 0.006 0.000 2.780 75 D HA 0.212 4.852 4.640 0.000 0.000 0.242 75 D C -1.466 174.802 176.300 -0.053 0.000 1.135 75 D CA -0.300 53.684 54.000 -0.027 0.000 0.859 75 D CB 2.007 42.759 40.800 -0.080 0.000 1.530 75 D HN 0.525 nan 8.370 nan 0.000 0.493 76 Y N 2.261 122.490 120.300 -0.118 0.000 2.313 76 Y HA 0.495 5.045 4.550 -0.000 0.000 0.332 76 Y C -0.993 174.755 175.900 -0.254 0.000 1.071 76 Y CA -0.124 57.885 58.100 -0.151 0.000 1.169 76 Y CB 0.631 39.053 38.460 -0.063 0.000 1.192 76 Y HN 0.305 nan 8.280 nan 0.000 0.487 77 I N 7.123 126.923 120.570 -1.284 0.000 2.689 77 I HA 0.385 4.555 4.170 0.000 0.000 0.299 77 I C -1.623 173.855 176.117 -1.066 0.000 1.059 77 I CA -1.279 59.403 61.300 -1.032 0.000 1.055 77 I CB 2.210 39.672 38.000 -0.898 0.000 1.243 77 I HN 0.576 nan 8.210 nan 0.000 0.425 78 L N 4.365 125.315 121.223 -0.455 0.000 2.528 78 L HA 0.433 4.774 4.340 0.000 0.000 0.267 78 L C -0.411 176.482 176.870 0.038 0.000 0.961 78 L CA 0.511 55.268 54.840 -0.138 0.000 0.866 78 L CB 1.848 43.968 42.059 0.102 0.000 1.248 78 L HN 0.558 nan 8.230 nan 0.000 0.404 79 S N 1.577 117.314 115.700 0.062 0.000 2.628 79 S HA 0.259 4.729 4.470 0.000 0.000 0.246 79 S C 0.042 174.712 174.600 0.116 0.000 1.062 79 S CA -0.275 57.985 58.200 0.100 0.000 1.028 79 S CB 0.295 63.550 63.200 0.091 0.000 0.985 79 S HN 0.684 nan 8.310 nan 0.000 0.551 80 E N 2.252 122.522 120.200 0.116 0.000 2.585 80 E HA -0.005 4.345 4.350 0.000 0.000 0.252 80 E C 0.677 177.353 176.600 0.128 0.000 0.981 80 E CA -0.189 56.280 56.400 0.114 0.000 0.943 80 E CB 0.323 30.090 29.700 0.111 0.000 0.923 80 E HN 0.096 nan 8.360 nan 0.000 0.486 81 I N 3.682 124.323 120.570 0.119 0.000 2.087 81 I HA -0.330 3.841 4.170 0.000 0.000 0.240 81 I C 2.268 178.476 176.117 0.152 0.000 1.054 81 I CA 1.742 63.121 61.300 0.130 0.000 1.311 81 I CB -0.839 37.224 38.000 0.105 0.000 1.024 81 I HN 0.502 nan 8.210 nan 0.000 0.402 82 K N 1.166 121.640 120.400 0.124 0.000 1.978 82 K HA -0.137 4.183 4.320 0.000 0.000 0.214 82 K C -0.514 176.194 176.600 0.180 0.000 1.049 82 K CA 1.785 58.148 56.287 0.126 0.000 0.939 82 K CB -1.665 30.888 32.500 0.088 0.000 0.721 82 K HN 0.124 nan 8.250 nan 0.000 0.441 83 P HA -0.145 nan 4.420 nan 0.000 0.218 83 P C 1.205 178.657 177.300 0.252 0.000 1.148 83 P CA 0.851 64.076 63.100 0.208 0.000 0.822 83 P CB 0.025 31.829 31.700 0.174 0.000 0.784 84 L N -0.621 120.737 121.223 0.226 0.000 1.976 84 L HA -0.194 4.146 4.340 0.000 0.000 0.209 84 L C 2.459 179.470 176.870 0.234 0.000 1.071 84 L CA 2.000 56.985 54.840 0.243 0.000 0.746 84 L CB -1.706 40.479 42.059 0.210 0.000 0.890 84 L HN 0.074 nan 8.230 nan 0.000 0.432 85 H N -0.573 118.575 119.070 0.131 0.000 2.390 85 H HA -0.218 4.338 4.556 -0.000 0.000 0.298 85 H C 2.036 177.417 175.328 0.090 0.000 1.106 85 H CA 2.064 58.166 56.048 0.089 0.000 1.297 85 H CB -0.111 29.695 29.762 0.073 0.000 1.375 85 H HN 0.537 nan 8.280 nan 0.000 0.509 86 N N 0.025 118.909 118.700 0.306 0.000 2.142 86 N HA -0.171 4.569 4.740 0.000 0.000 0.186 86 N C 1.972 177.620 175.510 0.230 0.000 1.023 86 N CA 1.416 54.630 53.050 0.273 0.000 0.852 86 N CB -0.731 37.925 38.487 0.281 0.000 0.998 86 N HN 0.286 nan 8.380 nan 0.000 0.424 87 F N 0.752 120.766 119.950 0.106 0.000 2.146 87 F HA 0.117 4.645 4.527 0.001 0.000 0.298 87 F C 1.796 177.514 175.800 -0.137 0.000 1.096 87 F CA 1.017 59.016 58.000 -0.002 0.000 1.275 87 F CB -0.277 38.651 39.000 -0.120 0.000 1.008 87 F HN 0.059 nan 8.300 nan 0.000 0.480 88 L N -0.547 120.484 121.223 -0.319 0.000 2.141 88 L HA -0.179 4.162 4.340 0.000 0.000 0.209 88 L C 2.321 178.958 176.870 -0.387 0.000 1.094 88 L CA 1.536 56.109 54.840 -0.446 0.000 0.763 88 L CB -1.104 40.821 42.059 -0.223 0.000 0.908 88 L HN 0.119 nan 8.230 nan 0.000 0.437 89 T N -0.662 113.698 114.554 -0.323 0.000 2.720 89 T HA -0.242 4.108 4.350 0.000 0.000 0.268 89 T C 1.875 176.451 174.700 -0.206 0.000 1.037 89 T CA 1.433 63.373 62.100 -0.266 0.000 1.144 89 T CB -0.121 68.622 68.868 -0.208 0.000 0.864 89 T HN 0.421 nan 8.240 nan 0.000 0.444 90 Q N -0.206 119.493 119.800 -0.167 0.000 2.187 90 Q HA 0.146 4.487 4.340 0.000 0.000 0.199 90 Q C 2.248 178.145 176.000 -0.172 0.000 0.957 90 Q CA 0.627 56.377 55.803 -0.088 0.000 0.857 90 Q CB -0.131 28.674 28.738 0.112 0.000 0.929 90 Q HN 0.348 nan 8.270 nan 0.000 0.453 91 L N 0.728 121.708 121.223 -0.405 0.000 2.162 91 L HA -0.119 4.221 4.340 0.000 0.000 0.205 91 L C 2.459 179.151 176.870 -0.297 0.000 1.086 91 L CA 1.369 55.968 54.840 -0.402 0.000 0.778 91 L CB -0.381 41.156 42.059 -0.870 0.000 0.928 91 L HN 0.131 nan 8.230 nan 0.000 0.446 92 Q N 0.834 120.433 119.800 -0.336 0.000 2.118 92 Q HA -0.205 4.135 4.340 0.000 0.000 0.211 92 Q C -0.687 175.125 176.000 -0.314 0.000 0.998 92 Q CA 2.739 58.379 55.803 -0.273 0.000 0.872 92 Q CB -1.675 26.913 28.738 -0.250 0.000 0.925 92 Q HN 0.412 nan 8.270 nan 0.000 0.414 93 P HA -0.126 nan 4.420 nan 0.000 0.223 93 P C 0.520 177.383 177.300 -0.728 0.000 1.144 93 P CA 1.094 63.808 63.100 -0.644 0.000 0.783 93 P CB -0.336 30.862 31.700 -0.837 0.000 0.771 94 F N -1.297 118.598 119.950 -0.093 0.000 2.704 94 F HA 0.246 4.774 4.527 0.001 0.000 0.304 94 F C 1.431 177.186 175.800 -0.075 0.000 1.094 94 F CA -0.592 57.363 58.000 -0.076 0.000 1.275 94 F CB -0.674 38.280 39.000 -0.077 0.000 1.073 94 F HN -0.270 nan 8.300 nan 0.000 0.586 95 L N 1.035 122.261 121.223 0.005 0.000 2.426 95 L HA 0.118 4.458 4.340 0.000 0.000 0.271 95 L C 1.232 178.092 176.870 -0.016 0.000 1.169 95 L CA 0.295 55.132 54.840 -0.005 0.000 0.836 95 L CB 0.866 42.903 42.059 -0.037 0.000 1.112 95 L HN 0.087 nan 8.230 nan 0.000 0.465 96 K N 2.241 122.634 120.400 -0.011 0.000 2.367 96 K HA 0.213 4.533 4.320 0.000 0.000 0.198 96 K C 1.481 178.065 176.600 -0.026 0.000 1.132 96 K CA 0.304 56.580 56.287 -0.018 0.000 0.941 96 K CB 0.401 32.893 32.500 -0.012 0.000 1.052 96 K HN 0.492 nan 8.250 nan 0.000 0.507 97 L N 0.620 121.827 121.223 -0.026 0.000 2.357 97 L HA 0.080 4.420 4.340 0.000 0.000 0.211 97 L C 1.029 177.884 176.870 -0.025 0.000 1.075 97 L CA 0.836 55.658 54.840 -0.029 0.000 0.830 97 L CB 0.240 42.278 42.059 -0.036 0.000 0.996 97 L HN -0.030 nan 8.230 nan 0.000 0.467 98 K N -0.511 119.879 120.400 -0.017 0.000 2.537 98 K HA 0.089 4.410 4.320 0.000 0.000 0.206 98 K C 1.206 177.794 176.600 -0.019 0.000 1.041 98 K CA -0.140 56.142 56.287 -0.008 0.000 1.090 98 K CB 0.747 33.259 32.500 0.019 0.000 0.833 98 K HN 0.101 nan 8.250 nan 0.000 0.493 99 Q N 1.913 121.690 119.800 -0.039 0.000 2.050 99 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 99 Q C 1.354 177.313 176.000 -0.069 0.000 0.980 99 Q CA 1.705 57.469 55.803 -0.064 0.000 0.840 99 Q CB 0.237 28.930 28.738 -0.075 0.000 0.898 99 Q HN 0.189 nan 8.270 nan 0.000 0.424 100 K N 0.062 120.426 120.400 -0.060 0.000 2.032 100 K HA -0.207 4.114 4.320 0.000 0.000 0.209 100 K C 2.260 178.824 176.600 -0.060 0.000 1.048 100 K CA 1.720 57.967 56.287 -0.067 0.000 0.927 100 K CB -0.124 32.341 32.500 -0.057 0.000 0.712 100 K HN 0.394 nan 8.250 nan 0.000 0.441 101 Q N 0.579 120.358 119.800 -0.035 0.000 2.170 101 Q HA -0.099 4.241 4.340 0.000 0.000 0.203 101 Q C 2.072 178.062 176.000 -0.016 0.000 0.976 101 Q CA 1.562 57.354 55.803 -0.017 0.000 0.858 101 Q CB -0.472 28.270 28.738 0.007 0.000 0.907 101 Q HN 0.272 nan 8.270 nan 0.000 0.433 102 A N 2.233 125.039 122.820 -0.024 0.000 1.865 102 A HA -0.234 4.086 4.320 0.000 0.000 0.217 102 A C 1.973 179.512 177.584 -0.074 0.000 1.191 102 A CA 1.735 53.750 52.037 -0.037 0.000 0.623 102 A CB -1.028 17.929 19.000 -0.071 0.000 0.826 102 A HN 0.590 nan 8.150 nan 0.000 0.444 103 N N -0.416 118.225 118.700 -0.099 0.000 2.223 103 N HA -0.061 4.679 4.740 0.000 0.000 0.185 103 N C 1.595 177.025 175.510 -0.132 0.000 1.016 103 N CA 1.018 53.994 53.050 -0.123 0.000 0.863 103 N CB -0.244 38.165 38.487 -0.131 0.000 0.983 103 N HN 0.443 nan 8.380 nan 0.000 0.429 104 L N 0.280 121.429 121.223 -0.123 0.000 2.141 104 L HA -0.099 4.241 4.340 0.000 0.000 0.209 104 L C 2.050 178.871 176.870 -0.081 0.000 1.094 104 L CA 0.569 55.316 54.840 -0.156 0.000 0.763 104 L CB -0.203 41.788 42.059 -0.113 0.000 0.908 104 L HN 0.070 nan 8.230 nan 0.000 0.437 105 V N -0.431 119.467 119.914 -0.028 0.000 2.307 105 V HA -0.245 3.876 4.120 0.000 0.000 0.245 105 V C 2.435 178.549 176.094 0.032 0.000 1.045 105 V CA 1.104 63.420 62.300 0.027 0.000 1.024 105 V CB -0.390 31.464 31.823 0.051 0.000 0.651 105 V HN 0.267 nan 8.190 nan 0.000 0.449 106 L N 0.193 121.404 121.223 -0.021 0.000 2.042 106 L HA -0.202 4.139 4.340 0.000 0.000 0.210 106 L C 2.398 179.307 176.870 0.064 0.000 1.076 106 L CA 2.038 56.879 54.840 0.001 0.000 0.749 106 L CB -1.428 40.551 42.059 -0.134 0.000 0.893 106 L HN 0.396 nan 8.230 nan 0.000 0.432 107 K N -0.032 120.349 120.400 -0.032 0.000 2.097 107 K HA -0.153 4.167 4.320 0.000 0.000 0.206 107 K C 2.178 178.805 176.600 0.045 0.000 1.049 107 K CA 1.125 57.373 56.287 -0.065 0.000 0.933 107 K CB 0.017 32.344 32.500 -0.287 0.000 0.717 107 K HN 0.206 nan 8.250 nan 0.000 0.442 108 I N 0.749 121.374 120.570 0.092 0.000 2.233 108 I HA -0.265 3.905 4.170 0.000 0.000 0.243 108 I C 2.129 178.348 176.117 0.170 0.000 1.093 108 I CA 1.020 62.458 61.300 0.229 0.000 1.380 108 I CB -0.129 37.995 38.000 0.208 0.000 1.067 108 I HN 0.160 nan 8.210 nan 0.000 0.413 109 I N 0.629 121.289 120.570 0.149 0.000 2.264 109 I HA -0.303 3.867 4.170 0.000 0.000 0.248 109 I C 2.199 178.391 176.117 0.125 0.000 1.111 109 I CA 1.572 62.961 61.300 0.148 0.000 1.382 109 I CB -0.436 37.680 38.000 0.194 0.000 1.060 109 I HN 0.293 nan 8.210 nan 0.000 0.418 110 E N 0.110 120.391 120.200 0.134 0.000 2.274 110 E HA -0.171 4.179 4.350 0.000 0.000 0.194 110 E C 1.627 178.285 176.600 0.096 0.000 0.996 110 E CA 0.559 57.013 56.400 0.090 0.000 0.840 110 E CB 0.103 29.861 29.700 0.096 0.000 0.772 110 E HN 0.409 nan 8.360 nan 0.000 0.491 111 Q N 0.054 119.935 119.800 0.134 0.000 2.280 111 Q HA 0.131 4.471 4.340 0.000 0.000 0.201 111 Q C 1.852 177.922 176.000 0.117 0.000 0.890 111 Q CA -0.018 55.868 55.803 0.139 0.000 0.947 111 Q CB 0.460 29.326 28.738 0.213 0.000 1.081 111 Q HN 0.367 nan 8.270 nan 0.000 0.502 112 L N 1.696 122.986 121.223 0.111 0.000 1.956 112 L HA -0.202 4.138 4.340 0.000 0.000 0.216 112 L C -0.335 176.609 176.870 0.124 0.000 1.073 112 L CA 1.903 56.812 54.840 0.116 0.000 0.762 112 L CB -1.940 40.184 42.059 0.108 0.000 0.889 112 L HN 0.174 nan 8.230 nan 0.000 0.433 113 P HA -0.219 nan 4.420 nan 0.000 0.215 113 P C 1.802 179.166 177.300 0.107 0.000 1.157 113 P CA 2.104 65.261 63.100 0.096 0.000 0.874 113 P CB -0.039 31.702 31.700 0.068 0.000 0.790 114 S N 0.449 116.206 115.700 0.095 0.000 2.377 114 S HA -0.231 4.239 4.470 0.000 0.000 0.224 114 S C 2.202 176.870 174.600 0.114 0.000 1.042 114 S CA 2.156 60.410 58.200 0.090 0.000 1.086 114 S CB -1.323 61.924 63.200 0.078 0.000 0.995 114 S HN 0.202 nan 8.310 nan 0.000 0.428 115 A N 0.747 123.640 122.820 0.122 0.000 2.131 115 A HA -0.078 4.242 4.320 0.000 0.000 0.220 115 A C 2.033 179.816 177.584 0.332 0.000 1.158 115 A CA 1.739 53.874 52.037 0.164 0.000 0.665 115 A CB -0.583 18.479 19.000 0.103 0.000 0.795 115 A HN 0.672 nan 8.150 nan 0.000 0.460 116 K N -0.333 120.239 120.400 0.286 0.000 2.444 116 K HA 0.044 4.364 4.320 0.000 0.000 0.193 116 K C 0.554 177.311 176.600 0.263 0.000 1.024 116 K CA 0.638 57.112 56.287 0.312 0.000 1.077 116 K CB 0.008 32.624 32.500 0.194 0.000 0.833 116 K HN 0.580 nan 8.250 nan 0.000 0.517 117 E N -0.406 119.938 120.200 0.241 0.000 2.676 117 E HA 0.060 4.410 4.350 0.000 0.000 0.222 117 E C -0.973 175.750 176.600 0.205 0.000 0.968 117 E CA -0.242 56.269 56.400 0.184 0.000 1.090 117 E CB 1.378 31.143 29.700 0.109 0.000 1.066 117 E HN 0.008 nan 8.360 nan 0.000 0.496 118 S N 0.395 116.237 115.700 0.238 0.000 2.563 118 S HA 0.244 4.715 4.470 0.000 0.000 0.279 118 S C -2.590 171.905 174.600 -0.174 0.000 1.155 118 S CA -1.215 57.048 58.200 0.106 0.000 0.928 118 S CB 1.219 64.442 63.200 0.038 0.000 1.107 118 S HN -0.240 nan 8.310 nan 0.000 0.462 119 P HA -0.004 nan 4.420 nan 0.000 0.228 119 P C 0.423 177.493 177.300 -0.383 0.000 1.151 119 P CA 0.857 63.516 63.100 -0.737 0.000 0.770 119 P CB 0.145 31.676 31.700 -0.281 0.000 0.786 120 D N -0.710 119.565 120.400 -0.209 0.000 2.201 120 D HA -0.015 4.625 4.640 0.000 0.000 0.209 120 D C 1.699 177.906 176.300 -0.155 0.000 0.961 120 D CA 0.887 54.798 54.000 -0.148 0.000 0.861 120 D CB -0.015 40.729 40.800 -0.094 0.000 0.997 120 D HN 0.236 nan 8.370 nan 0.000 0.486 121 K N 0.624 120.951 120.400 -0.121 0.000 2.026 121 K HA -0.118 4.202 4.320 0.000 0.000 0.208 121 K C 2.112 178.609 176.600 -0.171 0.000 1.048 121 K CA 0.709 56.925 56.287 -0.120 0.000 0.929 121 K CB -0.398 32.082 32.500 -0.033 0.000 0.713 121 K HN 0.024 nan 8.250 nan 0.000 0.439 122 F N 2.344 122.117 119.950 -0.295 0.000 2.115 122 F HA -0.272 4.255 4.527 -0.000 0.000 0.300 122 F C 2.064 177.673 175.800 -0.318 0.000 1.092 122 F CA 1.229 59.046 58.000 -0.304 0.000 1.245 122 F CB -0.119 38.568 39.000 -0.522 0.000 0.995 122 F HN -0.029 nan 8.300 nan 0.000 0.481 123 L N 0.673 121.802 121.223 -0.156 0.000 1.994 123 L HA -0.229 4.111 4.340 0.000 0.000 0.208 123 L C 2.304 178.958 176.870 -0.361 0.000 1.071 123 L CA 2.400 57.117 54.840 -0.205 0.000 0.745 123 L CB -1.269 40.695 42.059 -0.158 0.000 0.892 123 L HN 0.359 nan 8.230 nan 0.000 0.431 124 E N -0.687 119.261 120.200 -0.419 0.000 2.085 124 E HA -0.204 4.146 4.350 0.000 0.000 0.194 124 E C 2.123 178.065 176.600 -1.096 0.000 0.994 124 E CA 1.875 57.877 56.400 -0.662 0.000 0.801 124 E CB 0.111 29.450 29.700 -0.600 0.000 0.743 124 E HN 0.398 nan 8.360 nan 0.000 0.453 125 V N 0.545 119.899 119.914 -0.934 0.000 2.407 125 V HA -0.321 3.799 4.120 0.000 0.000 0.248 125 V C 2.534 178.273 176.094 -0.592 0.000 1.055 125 V CA 1.602 63.336 62.300 -0.944 0.000 1.049 125 V CB -0.545 30.986 31.823 -0.487 0.000 0.662 125 V HN 0.524 nan 8.190 nan 0.000 0.455 126 C N -0.692 118.276 119.300 -0.554 0.000 2.419 126 C HA -0.162 4.298 4.460 0.000 0.000 0.281 126 C C 3.008 177.863 174.990 -0.225 0.000 1.336 126 C CA 1.735 60.529 59.018 -0.374 0.000 1.770 126 C CB -1.222 26.299 27.740 -0.365 0.000 1.929 126 C HN 0.605 nan 8.230 nan 0.000 0.509 127 T N -0.882 113.489 114.554 -0.305 0.000 2.915 127 T HA -0.134 4.216 4.350 0.000 0.000 0.269 127 T C 1.532 176.306 174.700 0.123 0.000 1.071 127 T CA 1.182 63.192 62.100 -0.150 0.000 1.132 127 T CB -0.182 68.534 68.868 -0.254 0.000 0.878 127 T HN 0.751 nan 8.240 nan 0.000 0.479 128 W N 0.450 121.704 121.300 -0.076 0.000 2.381 128 W HA -0.085 4.574 4.660 -0.002 0.000 0.301 128 W C 2.256 178.745 176.519 -0.050 0.000 1.205 128 W CA -0.105 57.206 57.345 -0.057 0.000 1.285 128 W CB -0.323 29.102 29.460 -0.058 0.000 1.133 128 W HN 0.003 nan 8.180 nan 0.000 0.521 129 V N 0.728 120.751 119.914 0.182 0.000 2.490 129 V HA -0.296 3.824 4.120 0.000 0.000 0.250 129 V C 1.740 177.871 176.094 0.062 0.000 1.061 129 V CA 1.891 64.242 62.300 0.085 0.000 1.064 129 V CB -0.859 30.977 31.823 0.020 0.000 0.670 129 V HN 0.152 nan 8.190 nan 0.000 0.461 130 D N -0.157 120.276 120.400 0.055 0.000 2.117 130 D HA -0.184 4.456 4.640 0.000 0.000 0.197 130 D C 2.313 178.642 176.300 0.049 0.000 0.987 130 D CA 1.251 55.274 54.000 0.038 0.000 0.829 130 D CB -0.189 40.626 40.800 0.025 0.000 0.961 130 D HN 0.539 nan 8.370 nan 0.000 0.460 131 Q N 0.217 120.063 119.800 0.077 0.000 2.084 131 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 131 Q C 2.524 178.542 176.000 0.031 0.000 0.978 131 Q CA 0.745 56.581 55.803 0.055 0.000 0.844 131 Q CB 0.009 28.786 28.738 0.065 0.000 0.898 131 Q HN 0.368 nan 8.270 nan 0.000 0.426 132 I N 0.616 121.209 120.570 0.038 0.000 2.179 132 I HA -0.285 3.885 4.170 0.000 0.000 0.242 132 I C 2.474 178.603 176.117 0.019 0.000 1.088 132 I CA 1.020 62.335 61.300 0.025 0.000 1.357 132 I CB -0.548 37.474 38.000 0.037 0.000 1.051 132 I HN 0.168 nan 8.210 nan 0.000 0.409 133 A N 0.848 123.682 122.820 0.023 0.000 1.908 133 A HA -0.179 4.141 4.320 0.000 0.000 0.218 133 A C 2.493 180.083 177.584 0.009 0.000 1.181 133 A CA 2.001 54.047 52.037 0.016 0.000 0.627 133 A CB -0.779 18.231 19.000 0.017 0.000 0.818 133 A HN 0.464 nan 8.150 nan 0.000 0.445 134 A N -0.822 122.005 122.820 0.011 0.000 2.066 134 A HA 0.155 4.475 4.320 0.000 0.000 0.218 134 A C 2.062 179.647 177.584 0.000 0.000 1.157 134 A CA 1.143 53.184 52.037 0.006 0.000 0.670 134 A CB -0.411 18.595 19.000 0.009 0.000 0.804 134 A HN 0.467 nan 8.150 nan 0.000 0.453 135 L N -0.363 120.860 121.223 -0.000 0.000 2.179 135 L HA -0.018 4.322 4.340 0.000 0.000 0.208 135 L C 0.659 177.524 176.870 -0.009 0.000 1.096 135 L CA 0.079 54.914 54.840 -0.007 0.000 0.779 135 L CB -0.405 41.648 42.059 -0.010 0.000 0.922 135 L HN 0.323 nan 8.230 nan 0.000 0.443 136 N N -0.083 118.614 118.700 -0.006 0.000 2.364 136 N HA 0.054 4.794 4.740 0.000 0.000 0.264 136 N C -0.338 175.165 175.510 -0.012 0.000 1.263 136 N CA -0.219 52.825 53.050 -0.010 0.000 0.959 136 N CB 0.274 38.756 38.487 -0.007 0.000 1.204 136 N HN -0.086 nan 8.380 nan 0.000 0.550 137 D N -0.102 120.288 120.400 -0.017 0.000 2.896 137 D HA 0.019 4.659 4.640 0.000 0.000 0.240 137 D C -0.218 176.074 176.300 -0.013 0.000 1.193 137 D CA 0.129 54.119 54.000 -0.017 0.000 0.983 137 D CB -0.446 40.340 40.800 -0.023 0.000 1.074 137 D HN 0.167 nan 8.370 nan 0.000 0.496 138 S N 0.654 116.349 115.700 -0.008 0.000 2.525 138 S HA 0.054 4.524 4.470 0.000 0.000 0.285 138 S C 1.104 175.701 174.600 -0.004 0.000 1.283 138 S CA 0.193 58.390 58.200 -0.004 0.000 1.072 138 S CB 0.483 63.684 63.200 0.000 0.000 0.867 138 S HN 0.243 nan 8.310 nan 0.000 0.492 139 K N 1.825 122.223 120.400 -0.004 0.000 2.558 139 K HA 0.095 4.415 4.320 0.000 0.000 0.215 139 K C 0.466 177.065 176.600 -0.000 0.000 1.298 139 K CA 0.244 56.529 56.287 -0.004 0.000 1.008 139 K CB 0.929 33.425 32.500 -0.007 0.000 1.073 139 K HN 0.689 nan 8.250 nan 0.000 0.606 140 T N -1.507 113.048 114.554 0.002 0.000 3.516 140 T HA 0.256 4.607 4.350 0.000 0.000 0.300 140 T C -0.261 174.445 174.700 0.010 0.000 0.995 140 T CA -0.590 61.513 62.100 0.005 0.000 0.982 140 T CB 0.077 68.948 68.868 0.004 0.000 1.199 140 T HN -0.080 nan 8.240 nan 0.000 0.481 141 R N 1.376 121.882 120.500 0.010 0.000 2.347 141 R HA 0.427 4.767 4.340 0.000 0.000 0.304 141 R C 0.879 177.190 176.300 0.018 0.000 1.072 141 R CA -0.158 55.951 56.100 0.015 0.000 0.980 141 R CB 0.584 30.892 30.300 0.013 0.000 0.986 141 R HN 0.257 nan 8.270 nan 0.000 0.448 142 K N 1.232 121.647 120.400 0.025 0.000 2.214 142 K HA 0.104 4.424 4.320 0.000 0.000 0.210 142 K C 0.039 176.660 176.600 0.035 0.000 1.036 142 K CA 0.631 56.936 56.287 0.029 0.000 0.958 142 K CB 0.361 32.881 32.500 0.034 0.000 0.973 142 K HN 0.509 nan 8.250 nan 0.000 0.466 143 T N 2.396 116.979 114.554 0.048 0.000 2.851 143 T HA 0.150 4.500 4.350 0.000 0.000 0.298 143 T C 0.132 174.847 174.700 0.025 0.000 0.977 143 T CA -0.189 61.945 62.100 0.056 0.000 1.126 143 T CB 1.120 70.052 68.868 0.107 0.000 0.916 143 T HN 0.343 nan 8.240 nan 0.000 0.529 144 T N -1.491 113.063 114.554 0.000 0.000 2.831 144 T HA 0.446 4.796 4.350 0.000 0.000 0.287 144 T C 1.602 176.266 174.700 -0.059 0.000 1.070 144 T CA -0.331 61.756 62.100 -0.022 0.000 1.010 144 T CB 1.209 70.069 68.868 -0.014 0.000 1.264 144 T HN 0.370 nan 8.240 nan 0.000 0.532 145 S N -0.384 115.274 115.700 -0.070 0.000 2.399 145 S HA -0.159 4.311 4.470 0.000 0.000 0.231 145 S C 1.712 176.262 174.600 -0.084 0.000 1.022 145 S CA 1.458 59.596 58.200 -0.102 0.000 0.983 145 S CB -0.723 62.410 63.200 -0.111 0.000 0.803 145 S HN 0.758 nan 8.310 nan 0.000 0.480 146 E N 1.994 122.160 120.200 -0.056 0.000 2.031 146 E HA -0.117 4.234 4.350 0.000 0.000 0.193 146 E C 2.328 178.906 176.600 -0.037 0.000 0.994 146 E CA 2.131 58.507 56.400 -0.040 0.000 0.800 146 E CB -0.847 28.839 29.700 -0.023 0.000 0.752 146 E HN 0.823 nan 8.360 nan 0.000 0.447 147 T N -1.924 112.611 114.554 -0.032 0.000 2.849 147 T HA -0.127 4.223 4.350 0.000 0.000 0.270 147 T C 1.951 176.619 174.700 -0.054 0.000 1.066 147 T CA 1.258 63.349 62.100 -0.014 0.000 1.130 147 T CB -0.517 68.361 68.868 0.016 0.000 0.864 147 T HN 0.004 nan 8.240 nan 0.000 0.481 148 V N 1.372 121.199 119.914 -0.145 0.000 2.488 148 V HA 0.018 4.138 4.120 0.000 0.000 0.246 148 V C 2.886 178.930 176.094 -0.084 0.000 1.046 148 V CA 1.481 63.636 62.300 -0.241 0.000 1.053 148 V CB -0.692 30.975 31.823 -0.260 0.000 0.679 148 V HN 0.436 nan 8.190 nan 0.000 0.458 149 R N 0.978 121.441 120.500 -0.061 0.000 2.159 149 R HA -0.088 4.252 4.340 0.000 0.000 0.237 149 R C 1.457 177.749 176.300 -0.012 0.000 1.131 149 R CA 1.248 57.325 56.100 -0.038 0.000 0.982 149 R CB -0.314 29.962 30.300 -0.041 0.000 0.868 149 R HN 0.473 nan 8.270 nan 0.000 0.453 150 A N 0.843 123.662 122.820 -0.001 0.000 3.004 150 A HA 0.178 4.498 4.320 0.000 0.000 0.252 150 A C 0.615 178.227 177.584 0.046 0.000 1.802 150 A CA 0.105 52.155 52.037 0.021 0.000 1.424 150 A CB 0.210 19.226 19.000 0.028 0.000 1.005 150 A HN 0.239 nan 8.150 nan 0.000 0.631 151 V N 0.487 120.425 119.914 0.039 0.000 3.380 151 V HA 0.097 4.217 4.120 0.000 0.000 0.277 151 V C 0.636 176.755 176.094 0.041 0.000 1.590 151 V CA 0.102 62.439 62.300 0.062 0.000 1.019 151 V CB 0.379 32.249 31.823 0.079 0.000 0.828 151 V HN 0.787 nan 8.190 nan 0.000 0.427 152 L N 2.113 123.348 121.223 0.021 0.000 2.505 152 L HA 0.557 4.898 4.340 0.000 0.000 0.279 152 L C -0.633 176.246 176.870 0.015 0.000 1.211 152 L CA 0.417 55.264 54.840 0.012 0.000 1.059 152 L CB -1.231 40.828 42.059 -0.001 0.000 1.340 152 L HN 0.459 nan 8.230 nan 0.000 0.447 153 D N 0.000 120.412 120.400 0.020 0.000 6.856 153 D HA 0.000 4.640 4.640 0.000 0.000 0.175 153 D CA 0.000 54.010 54.000 0.017 0.000 0.868 153 D CB 0.000 40.810 40.800 0.016 0.000 0.688 153 D HN 0.000 nan 8.370 nan 0.000 0.683