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 1pc9_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETXGKNPAK SYGAYGcNcG VLGRGGPKDA TDRccYVHKc DATA SEQUENCE cYKXXXKLTG cXXXXXDPKK DRYSYSWKDK TIVcGENNXP cLKELcEcDK DATA SEQUENCE AVAIcLRENL GTYNKKYRYH LKPXFcKXKA DPc 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.589 174.600 -0.018 0.000 1.055 1 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 1 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 2 L N 0.467 121.694 121.223 0.008 0.000 2.362 2 L HA 0.126 4.463 4.340 -0.005 0.000 0.219 2 L C 3.097 179.968 176.870 0.002 0.000 1.134 2 L CA 2.128 56.989 54.840 0.034 0.000 0.807 2 L CB -1.121 40.962 42.059 0.040 0.000 0.927 2 L HN 0.790 nan 8.230 nan 0.000 0.447 3 F N 0.563 120.494 119.950 -0.033 0.000 2.163 3 F HA -0.112 4.412 4.527 -0.005 0.000 0.297 3 F C 2.462 178.237 175.800 -0.041 0.000 1.094 3 F CA 1.820 59.798 58.000 -0.038 0.000 1.290 3 F CB -0.628 38.342 39.000 -0.050 0.000 1.017 3 F HN 0.109 nan 8.300 nan 0.000 0.483 4 E N -0.107 120.034 120.200 -0.098 0.000 2.047 4 E HA -0.067 4.280 4.350 -0.005 0.000 0.191 4 E C 2.051 178.620 176.600 -0.052 0.000 0.987 4 E CA 1.261 57.611 56.400 -0.084 0.000 0.799 4 E CB -0.692 28.750 29.700 -0.430 0.000 0.752 4 E HN 0.515 nan 8.360 nan 0.000 0.449 5 L N 0.517 121.734 121.223 -0.010 0.000 1.989 5 L HA -0.072 4.265 4.340 -0.005 0.000 0.211 5 L C 2.153 178.997 176.870 -0.043 0.000 1.071 5 L CA 2.492 57.330 54.840 -0.003 0.000 0.749 5 L CB -1.157 40.950 42.059 0.080 0.000 0.890 5 L HN 0.205 nan 8.230 nan 0.000 0.431 6 G N -0.917 107.873 108.800 -0.016 0.000 2.469 6 G HA2 -0.362 3.596 3.960 -0.005 0.000 0.220 6 G HA3 -0.362 3.596 3.960 -0.005 0.000 0.220 6 G C 1.756 176.633 174.900 -0.039 0.000 1.136 6 G CA 1.055 46.145 45.100 -0.017 0.000 0.759 6 G HN 0.466 nan 8.290 nan 0.000 0.562 7 K N -0.439 119.940 120.400 -0.036 0.000 2.025 7 K HA 0.076 4.394 4.320 -0.005 0.000 0.207 7 K C 2.665 179.205 176.600 -0.100 0.000 1.049 7 K CA 0.945 57.206 56.287 -0.043 0.000 0.933 7 K CB -0.216 32.306 32.500 0.038 0.000 0.714 7 K HN 0.276 nan 8.250 nan 0.000 0.438 8 M N 0.553 120.078 119.600 -0.125 0.000 2.144 8 M HA -0.206 4.271 4.480 -0.005 0.000 0.260 8 M C 2.018 178.219 176.300 -0.166 0.000 1.067 8 M CA 1.574 56.756 55.300 -0.196 0.000 1.095 8 M CB -0.277 32.172 32.600 -0.251 0.000 1.365 8 M HN 0.198 nan 8.290 nan 0.000 0.406 9 I N -0.353 120.137 120.570 -0.133 0.000 2.252 9 I HA -0.281 3.887 4.170 -0.005 0.000 0.245 9 I C 2.364 178.437 176.117 -0.073 0.000 1.102 9 I CA 0.923 62.154 61.300 -0.114 0.000 1.385 9 I CB -0.342 37.601 38.000 -0.096 0.000 1.064 9 I HN 0.321 nan 8.210 nan 0.000 0.414 10 L N 0.441 121.618 121.223 -0.078 0.000 2.017 10 L HA -0.277 4.060 4.340 -0.005 0.000 0.208 10 L C 2.680 179.484 176.870 -0.111 0.000 1.073 10 L CA 1.728 56.524 54.840 -0.072 0.000 0.745 10 L CB -0.279 41.731 42.059 -0.081 0.000 0.894 10 L HN 0.321 nan 8.230 nan 0.000 0.432 11 Q N -0.673 118.993 119.800 -0.223 0.000 2.096 11 Q HA -0.240 4.097 4.340 -0.005 0.000 0.204 11 Q C 2.107 178.033 176.000 -0.123 0.000 0.982 11 Q CA 1.781 57.357 55.803 -0.378 0.000 0.850 11 Q CB 0.063 28.233 28.738 -0.946 0.000 0.901 11 Q HN 0.477 nan 8.270 nan 0.000 0.422 12 E N -0.009 120.154 120.200 -0.062 0.000 2.042 12 E HA -0.049 4.298 4.350 -0.005 0.000 0.189 12 E C 1.305 177.928 176.600 0.039 0.000 0.974 12 E CA 1.173 57.608 56.400 0.058 0.000 0.806 12 E CB -0.188 29.526 29.700 0.022 0.000 0.769 12 E HN 0.411 nan 8.360 nan 0.000 0.451 16 K N 1.061 121.447 120.400 -0.023 0.000 2.095 16 K HA 0.326 4.643 4.320 -0.005 0.000 0.252 16 K C -0.698 175.878 176.600 -0.040 0.000 0.977 16 K CA -0.915 55.331 56.287 -0.068 0.000 0.900 16 K CB 1.400 33.817 32.500 -0.137 0.000 1.060 16 K HN 0.099 nan 8.250 nan 0.000 0.449 17 N N 2.677 121.334 118.700 -0.071 0.000 2.431 17 N HA 0.035 4.772 4.740 -0.005 0.000 0.265 17 N C -1.951 173.545 175.510 -0.023 0.000 1.184 17 N CA -1.457 51.567 53.050 -0.043 0.000 0.943 17 N CB 0.960 39.416 38.487 -0.051 0.000 1.080 17 N HN 0.159 nan 8.380 nan 0.000 0.477 18 P HA -0.160 nan 4.420 nan 0.000 0.216 18 P C 0.749 178.102 177.300 0.087 0.000 1.157 18 P CA 1.893 65.062 63.100 0.114 0.000 0.880 18 P CB 0.206 31.946 31.700 0.066 0.000 0.791 19 A N -0.503 122.336 122.820 0.032 0.000 1.872 19 A HA -0.185 4.132 4.320 -0.005 0.000 0.214 19 A C 2.286 179.865 177.584 -0.008 0.000 1.187 19 A CA 1.808 53.858 52.037 0.021 0.000 0.614 19 A CB -1.163 17.842 19.000 0.008 0.000 0.826 19 A HN 0.104 nan 8.150 nan 0.000 0.442 20 K N -0.467 119.911 120.400 -0.036 0.000 2.097 20 K HA -0.066 4.251 4.320 -0.005 0.000 0.206 20 K C 1.816 178.366 176.600 -0.083 0.000 1.049 20 K CA 1.646 57.903 56.287 -0.050 0.000 0.933 20 K CB -0.082 32.386 32.500 -0.054 0.000 0.717 20 K HN 0.423 nan 8.250 nan 0.000 0.442 21 S N -0.951 114.623 115.700 -0.210 0.000 2.492 21 S HA 0.073 4.540 4.470 -0.005 0.000 0.218 21 S C 0.207 174.457 174.600 -0.583 0.000 1.016 21 S CA 0.073 58.002 58.200 -0.451 0.000 0.916 21 S CB 0.238 62.876 63.200 -0.936 0.000 0.791 21 S HN 0.315 nan 8.310 nan 0.000 0.513 22 Y N -0.028 120.315 120.300 0.071 0.000 2.717 22 Y HA 0.402 4.949 4.550 -0.005 0.000 0.250 22 Y C 1.856 177.791 175.900 0.059 0.000 1.149 22 Y CA -0.764 57.376 58.100 0.066 0.000 1.211 22 Y CB -0.268 38.190 38.460 -0.004 0.000 1.289 22 Y HN 0.212 nan 8.280 nan 0.000 0.552 23 G N 0.493 109.367 108.800 0.123 0.000 2.511 23 G HA2 0.276 4.233 3.960 -0.005 0.000 0.217 23 G HA3 0.276 4.233 3.960 -0.005 0.000 0.217 23 G C 0.597 175.512 174.900 0.024 0.000 1.133 23 G CA 0.717 45.864 45.100 0.078 0.000 0.792 23 G HN 0.286 nan 8.290 nan 0.000 0.539 24 A N -0.865 121.913 122.820 -0.069 0.000 3.124 24 A HA 0.544 4.861 4.320 -0.005 0.000 0.295 24 A C -1.651 175.688 177.584 -0.409 0.000 1.199 24 A CA -0.493 51.274 52.037 -0.451 0.000 0.845 24 A CB 0.177 18.664 19.000 -0.856 0.000 1.381 24 A HN 0.253 nan 8.150 nan 0.000 0.537 25 Y N 1.172 121.447 120.300 -0.042 0.000 2.373 25 Y HA 0.546 5.093 4.550 -0.005 0.000 0.336 25 Y C 0.691 176.742 175.900 0.251 0.000 0.979 25 Y CA 0.440 58.609 58.100 0.116 0.000 1.080 25 Y CB 1.498 40.040 38.460 0.136 0.000 1.190 25 Y HN 1.795 nan 8.280 nan 0.000 0.446 26 G N 2.738 111.567 108.800 0.049 0.000 2.569 26 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.259 26 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.259 26 G C 0.591 175.588 174.900 0.163 0.000 1.263 26 G CA 0.014 45.127 45.100 0.021 0.000 0.928 26 G HN 0.939 nan 8.290 nan 0.000 0.572 27 c N 0.310 118.954 118.600 0.073 0.000 2.735 27 c HA 0.289 4.856 4.570 -0.005 0.000 0.271 27 c C 2.219 176.388 174.090 0.130 0.000 1.281 27 c CA 0.824 57.186 56.329 0.055 0.000 1.719 27 c CB -0.907 41.602 42.510 -0.002 0.000 2.024 27 c HN 0.632 nan 8.230 nan 0.000 0.566 28 N N -0.330 118.475 118.700 0.176 0.000 2.397 28 N HA 0.057 4.794 4.740 -0.005 0.000 0.190 28 N C -0.074 175.558 175.510 0.203 0.000 1.099 28 N CA 0.326 53.488 53.050 0.186 0.000 0.876 28 N CB 0.188 38.796 38.487 0.203 0.000 1.143 28 N HN 0.339 nan 8.380 nan 0.000 0.468 29 c N 2.491 121.244 118.600 0.256 0.000 2.492 29 c HA 0.639 5.206 4.570 -0.005 0.000 0.362 29 c C 1.279 175.525 174.090 0.260 0.000 1.207 29 c CA -0.247 56.235 56.329 0.255 0.000 1.626 29 c CB -0.974 41.740 42.510 0.340 0.000 2.239 29 c HN 0.582 nan 8.230 nan 0.000 0.547 30 G N 1.752 110.677 108.800 0.208 0.000 2.373 30 G HA2 0.248 4.205 3.960 -0.005 0.000 0.250 30 G HA3 0.248 4.205 3.960 -0.005 0.000 0.250 30 G C -0.316 174.688 174.900 0.173 0.000 1.304 30 G CA 0.175 45.390 45.100 0.192 0.000 0.948 30 G HN 1.162 nan 8.290 nan 0.000 0.474 31 V N -1.415 118.601 119.914 0.171 0.000 2.909 31 V HA 0.613 4.730 4.120 -0.005 0.000 0.362 31 V C 0.451 176.625 176.094 0.132 0.000 1.356 31 V CA -0.138 62.245 62.300 0.139 0.000 1.195 31 V CB 0.066 31.958 31.823 0.115 0.000 1.256 31 V HN 0.539 nan 8.190 nan 0.000 0.567 32 L N 2.349 123.663 121.223 0.152 0.000 3.108 32 L HA 0.726 5.064 4.340 -0.005 0.000 0.251 32 L C 1.304 178.225 176.870 0.086 0.000 1.315 32 L CA 0.209 55.118 54.840 0.115 0.000 1.048 32 L CB -0.023 42.108 42.059 0.119 0.000 1.432 32 L HN 0.645 nan 8.230 nan 0.000 0.543 33 G N 1.206 110.057 108.800 0.085 0.000 2.641 33 G HA2 -0.280 3.678 3.960 -0.005 0.000 0.254 33 G HA3 -0.280 3.678 3.960 -0.005 0.000 0.254 33 G C -0.162 174.786 174.900 0.081 0.000 1.315 33 G CA -0.330 44.811 45.100 0.069 0.000 0.907 33 G HN 0.426 nan 8.290 nan 0.000 0.572 34 R N -0.485 120.061 120.500 0.077 0.000 2.700 34 R HA 0.760 5.097 4.340 -0.005 0.000 0.253 34 R C 0.753 177.116 176.300 0.105 0.000 1.091 34 R CA 0.233 56.405 56.100 0.120 0.000 1.104 34 R CB 1.343 31.730 30.300 0.145 0.000 1.202 34 R HN 1.562 nan 8.270 nan 0.000 0.532 35 G N -1.319 107.558 108.800 0.128 0.000 2.488 35 G HA2 0.406 4.363 3.960 -0.005 0.000 0.301 35 G HA3 0.406 4.363 3.960 -0.005 0.000 0.301 35 G C -1.256 173.646 174.900 0.003 0.000 1.339 35 G CA -0.657 44.472 45.100 0.049 0.000 0.803 35 G HN 0.656 nan 8.290 nan 0.000 0.482 36 G N 1.401 110.170 108.800 -0.052 0.000 2.367 36 G HA2 0.524 4.481 3.960 -0.005 0.000 0.280 36 G HA3 0.524 4.481 3.960 -0.005 0.000 0.280 36 G C -1.814 173.013 174.900 -0.122 0.000 1.175 36 G CA -0.697 44.335 45.100 -0.112 0.000 1.001 36 G HN 0.430 nan 8.290 nan 0.000 0.437 37 P HA 0.015 nan 4.420 nan 0.000 0.261 37 P C 0.415 177.623 177.300 -0.153 0.000 1.183 37 P CA -0.023 62.998 63.100 -0.131 0.000 0.761 37 P CB 1.353 32.964 31.700 -0.149 0.000 0.785 38 K N 1.355 121.626 120.400 -0.215 0.000 2.166 38 K HA 0.087 4.404 4.320 -0.005 0.000 0.201 38 K C 0.483 176.874 176.600 -0.348 0.000 1.052 38 K CA 0.923 56.990 56.287 -0.367 0.000 0.969 38 K CB 0.124 32.170 32.500 -0.757 0.000 0.761 38 K HN 0.475 nan 8.250 nan 0.000 0.459 39 D N -1.650 118.609 120.400 -0.235 0.000 2.585 39 D HA 0.411 5.048 4.640 -0.005 0.000 0.254 39 D C 0.335 176.632 176.300 -0.005 0.000 1.067 39 D CA -0.277 53.678 54.000 -0.075 0.000 1.090 39 D CB 1.588 42.426 40.800 0.063 0.000 1.408 39 D HN -0.091 nan 8.370 nan 0.000 0.554 40 A N -0.720 122.120 122.820 0.033 0.000 1.975 40 A HA -0.023 4.294 4.320 -0.005 0.000 0.215 40 A C 1.865 179.469 177.584 0.034 0.000 1.170 40 A CA 1.397 53.451 52.037 0.029 0.000 0.656 40 A CB -0.509 18.514 19.000 0.039 0.000 0.821 40 A HN 0.526 nan 8.150 nan 0.000 0.449 41 T N -0.097 114.489 114.554 0.053 0.000 2.777 41 T HA -0.131 4.216 4.350 -0.005 0.000 0.266 41 T C 1.678 176.399 174.700 0.035 0.000 1.040 41 T CA 1.772 63.881 62.100 0.015 0.000 1.141 41 T CB -0.332 68.499 68.868 -0.061 0.000 0.868 41 T HN 0.557 nan 8.240 nan 0.000 0.444 42 D N 0.582 121.048 120.400 0.111 0.000 2.144 42 D HA -0.036 4.601 4.640 -0.005 0.000 0.200 42 D C 2.366 178.722 176.300 0.094 0.000 0.978 42 D CA 0.666 54.746 54.000 0.133 0.000 0.833 42 D CB -0.056 40.794 40.800 0.084 0.000 0.961 42 D HN 0.022 nan 8.370 nan 0.000 0.470 43 R N -0.070 120.462 120.500 0.053 0.000 2.096 43 R HA -0.103 4.234 4.340 -0.005 0.000 0.235 43 R C 2.211 178.575 176.300 0.106 0.000 1.127 43 R CA 0.869 57.010 56.100 0.067 0.000 0.968 43 R CB -0.866 29.445 30.300 0.019 0.000 0.861 43 R HN 0.331 nan 8.270 nan 0.000 0.440 44 c N -0.449 118.178 118.600 0.045 0.000 2.413 44 c HA -0.174 4.393 4.570 -0.005 0.000 0.276 44 c C 2.951 177.051 174.090 0.018 0.000 1.236 44 c CA 0.680 57.011 56.329 0.003 0.000 1.735 44 c CB -1.097 41.369 42.510 -0.073 0.000 2.031 44 c HN 0.591 nan 8.230 nan 0.000 0.474 45 c N -0.892 117.729 118.600 0.035 0.000 2.432 45 c HA -0.105 4.462 4.570 -0.005 0.000 0.280 45 c C 2.479 176.631 174.090 0.103 0.000 1.353 45 c CA 0.860 57.227 56.329 0.063 0.000 1.766 45 c CB -1.688 40.878 42.510 0.094 0.000 1.924 45 c HN 0.724 nan 8.230 nan 0.000 0.509 46 Y N 1.799 122.107 120.300 0.013 0.000 2.114 46 Y HA -0.178 4.371 4.550 -0.001 0.000 0.284 46 Y C 2.364 178.255 175.900 -0.015 0.000 1.143 46 Y CA 1.891 59.992 58.100 0.002 0.000 1.135 46 Y CB -0.610 37.849 38.460 -0.002 0.000 0.980 46 Y HN 0.109 nan 8.280 nan 0.000 0.499 47 V N 0.879 120.803 119.914 0.017 0.000 2.287 47 V HA -0.376 3.741 4.120 -0.005 0.000 0.248 47 V C 2.527 178.533 176.094 -0.147 0.000 1.053 47 V CA 2.432 64.686 62.300 -0.075 0.000 1.027 47 V CB -1.119 30.726 31.823 0.036 0.000 0.646 47 V HN 0.629 nan 8.190 nan 0.000 0.447 48 H N 0.594 119.534 119.070 -0.218 0.000 2.319 48 H HA -0.214 4.339 4.556 -0.005 0.000 0.297 48 H C 2.467 177.504 175.328 -0.486 0.000 1.097 48 H CA 2.252 58.096 56.048 -0.340 0.000 1.285 48 H CB 0.147 29.711 29.762 -0.330 0.000 1.368 48 H HN 0.378 nan 8.280 nan 0.000 0.495 49 K N -0.252 119.876 120.400 -0.452 0.000 2.057 49 K HA -0.108 4.209 4.320 -0.005 0.000 0.207 49 K C 2.585 178.989 176.600 -0.326 0.000 1.049 49 K CA 1.365 57.395 56.287 -0.427 0.000 0.931 49 K CB -0.044 32.327 32.500 -0.214 0.000 0.714 49 K HN 0.285 nan 8.250 nan 0.000 0.440 50 c N 0.018 118.398 118.600 -0.367 0.000 2.425 50 c HA -0.134 4.433 4.570 -0.005 0.000 0.277 50 c C 2.907 176.894 174.090 -0.172 0.000 1.280 50 c CA 0.209 56.368 56.329 -0.283 0.000 1.744 50 c CB -0.805 41.486 42.510 -0.364 0.000 1.989 50 c HN 0.675 nan 8.230 nan 0.000 0.491 51 c N -0.170 118.311 118.600 -0.199 0.000 2.413 51 c HA -0.137 4.430 4.570 -0.005 0.000 0.277 51 c C 2.602 176.696 174.090 0.006 0.000 1.265 51 c CA 0.971 57.235 56.329 -0.109 0.000 1.752 51 c CB -1.488 40.943 42.510 -0.132 0.000 1.998 51 c HN 0.651 nan 8.230 nan 0.000 0.489 52 Y N 1.352 121.525 120.300 -0.212 0.000 2.163 52 Y HA 0.057 4.604 4.550 -0.004 0.000 0.288 52 Y C 1.898 177.728 175.900 -0.117 0.000 1.136 52 Y CA 0.787 58.781 58.100 -0.178 0.000 1.147 52 Y CB -1.055 37.271 38.460 -0.223 0.000 0.987 52 Y HN 0.431 nan 8.280 nan 0.000 0.509 58 L N 2.006 123.224 121.223 -0.007 0.000 2.410 58 L HA 0.155 4.492 4.340 -0.005 0.000 0.273 58 L C 1.919 178.775 176.870 -0.024 0.000 1.152 58 L CA 0.638 55.464 54.840 -0.022 0.000 0.855 58 L CB 0.575 42.604 42.059 -0.050 0.000 1.129 58 L HN 0.422 nan 8.230 nan 0.000 0.463 59 T N 2.456 116.998 114.554 -0.020 0.000 2.542 59 T HA 0.023 4.371 4.350 -0.005 0.000 0.257 59 T C 0.973 175.661 174.700 -0.020 0.000 1.111 59 T CA 1.300 63.389 62.100 -0.017 0.000 1.203 59 T CB -0.280 nan 68.868 nan 0.000 0.866 59 T HN 0.712 nan 8.240 nan 0.000 0.399 60 G N 0.364 109.152 108.800 -0.020 0.000 3.712 60 G HA2 0.511 4.468 3.960 -0.005 0.000 0.327 60 G HA3 0.511 4.468 3.960 -0.005 0.000 0.327 60 G C -0.303 174.584 174.900 -0.022 0.000 1.566 60 G CA 0.168 45.256 45.100 -0.020 0.000 0.953 60 G HN 1.352 nan 8.290 nan 0.000 0.488 68 P HA -0.222 nan 4.420 nan 0.000 0.217 68 P C 1.204 178.368 177.300 -0.227 0.000 1.151 68 P CA 1.201 64.064 63.100 -0.395 0.000 0.849 68 P CB 0.554 31.629 31.700 -1.042 0.000 0.787 69 K N -0.015 120.289 120.400 -0.159 0.000 2.243 69 K HA -0.061 4.256 4.320 -0.005 0.000 0.201 69 K C 2.307 178.887 176.600 -0.033 0.000 1.051 69 K CA 0.821 57.078 56.287 -0.050 0.000 0.970 69 K CB 0.013 32.501 32.500 -0.019 0.000 0.755 69 K HN -0.051 nan 8.250 nan 0.000 0.465 70 K N 0.283 120.656 120.400 -0.044 0.000 2.190 70 K HA 0.008 4.325 4.320 -0.005 0.000 0.202 70 K C -0.374 176.210 176.600 -0.028 0.000 1.045 70 K CA 0.222 56.491 56.287 -0.031 0.000 0.976 70 K CB 0.299 32.783 32.500 -0.027 0.000 0.849 70 K HN 0.038 nan 8.250 nan 0.000 0.468 71 D N 2.621 123.008 120.400 -0.020 0.000 2.417 71 D HA 0.014 4.651 4.640 -0.005 0.000 0.250 71 D C -0.116 176.187 176.300 0.006 0.000 1.166 71 D CA 0.518 54.520 54.000 0.004 0.000 0.881 71 D CB 0.798 41.613 40.800 0.025 0.000 1.164 71 D HN 0.162 nan 8.370 nan 0.000 0.467 72 R N 1.726 122.212 120.500 -0.023 0.000 2.543 72 R HA 0.512 4.849 4.340 -0.005 0.000 0.268 72 R C -0.343 175.961 176.300 0.007 0.000 1.067 72 R CA -0.661 55.371 56.100 -0.113 0.000 1.142 72 R CB 0.917 31.159 30.300 -0.097 0.000 1.110 72 R HN 0.493 nan 8.270 nan 0.000 0.549 73 Y N -2.872 117.468 120.300 0.066 0.000 2.705 73 Y HA 0.484 5.031 4.550 -0.005 0.000 0.332 73 Y C -1.219 174.753 175.900 0.120 0.000 1.221 73 Y CA -1.585 56.562 58.100 0.078 0.000 1.059 73 Y CB 0.817 39.323 38.460 0.076 0.000 1.298 73 Y HN 0.556 nan 8.280 nan 0.000 0.459 74 S N 0.941 116.898 115.700 0.428 0.000 2.454 74 S HA 0.781 5.249 4.470 -0.005 0.000 0.306 74 S C -1.379 173.472 174.600 0.419 0.000 1.100 74 S CA -0.580 57.807 58.200 0.311 0.000 1.087 74 S CB 1.002 64.286 63.200 0.140 0.000 1.019 74 S HN 1.081 nan 8.310 nan 0.000 0.480 75 Y N -0.643 119.798 120.300 0.235 0.000 2.581 75 Y HA 0.854 5.402 4.550 -0.004 0.000 0.345 75 Y C -0.650 175.349 175.900 0.164 0.000 1.036 75 Y CA -1.140 57.079 58.100 0.199 0.000 1.042 75 Y CB 1.149 39.762 38.460 0.256 0.000 1.289 75 Y HN 0.576 nan 8.280 nan 0.000 0.471 76 S N 1.967 117.769 115.700 0.170 0.000 2.578 76 S HA 0.337 4.805 4.470 -0.005 0.000 0.301 76 S C -1.855 172.912 174.600 0.278 0.000 1.091 76 S CA -0.730 57.518 58.200 0.080 0.000 1.032 76 S CB 0.925 64.171 63.200 0.078 0.000 1.064 76 S HN 0.830 nan 8.310 nan 0.000 0.508 77 W N 4.495 125.779 121.300 -0.026 0.000 2.351 77 W HA 0.398 5.055 4.660 -0.005 0.000 0.320 77 W C -1.163 175.367 176.519 0.019 0.000 0.947 77 W CA -0.643 56.727 57.345 0.041 0.000 1.565 77 W CB 0.113 29.586 29.460 0.021 0.000 1.409 77 W HN 0.513 nan 8.180 nan 0.000 0.399 78 K N 4.699 125.028 120.400 -0.119 0.000 2.265 78 K HA 0.130 4.448 4.320 -0.005 0.000 0.267 78 K C -0.229 176.184 176.600 -0.313 0.000 0.994 78 K CA -0.571 55.613 56.287 -0.172 0.000 0.860 78 K CB 1.328 33.786 32.500 -0.070 0.000 1.099 78 K HN 0.255 nan 8.250 nan 0.000 0.448 79 D N 3.077 123.290 120.400 -0.313 0.000 2.689 79 D HA -0.183 4.454 4.640 -0.005 0.000 0.237 79 D C -0.824 175.181 176.300 -0.491 0.000 1.148 79 D CA 0.948 54.765 54.000 -0.304 0.000 0.656 79 D CB -0.848 39.839 40.800 -0.188 0.000 1.050 79 D HN 0.752 nan 8.370 nan 0.000 0.426 80 K N -1.336 118.511 120.400 -0.921 0.000 3.156 80 K HA -0.224 4.093 4.320 -0.005 0.000 0.266 80 K C -0.483 175.402 176.600 -1.192 0.000 0.966 80 K CA 1.203 56.584 56.287 -1.510 0.000 0.719 80 K CB -1.315 30.826 32.500 -0.598 0.000 1.333 80 K HN 0.309 nan 8.250 nan 0.000 0.468 81 T N 0.539 114.521 114.554 -0.954 0.000 2.971 81 T HA 0.440 4.788 4.350 -0.005 0.000 0.304 81 T C 0.019 174.737 174.700 0.030 0.000 1.038 81 T CA -0.720 61.202 62.100 -0.296 0.000 1.007 81 T CB 1.412 70.178 68.868 -0.169 0.000 1.055 81 T HN 0.141 nan 8.240 nan 0.000 0.451 82 I N 3.237 123.980 120.570 0.288 0.000 2.379 82 I HA 0.301 4.468 4.170 -0.005 0.000 0.290 82 I C -0.301 175.961 176.117 0.242 0.000 1.063 82 I CA -0.457 61.091 61.300 0.413 0.000 1.351 82 I CB 0.664 38.857 38.000 0.322 0.000 1.410 82 I HN 0.220 nan 8.210 nan 0.000 0.505 83 V N 6.371 126.446 119.914 0.268 0.000 2.384 83 V HA 0.199 4.316 4.120 -0.005 0.000 0.287 83 V C -0.089 176.125 176.094 0.201 0.000 1.020 83 V CA -0.650 61.750 62.300 0.168 0.000 0.850 83 V CB 1.552 33.444 31.823 0.114 0.000 0.987 83 V HN 0.782 nan 8.190 nan 0.000 0.436 84 c N 4.623 123.296 118.600 0.123 0.000 2.289 84 c HA 0.462 5.029 4.570 -0.005 0.000 0.340 84 c C 1.401 175.539 174.090 0.080 0.000 1.152 84 c CA -0.373 56.015 56.329 0.097 0.000 1.650 84 c CB -0.626 41.876 42.510 -0.012 0.000 2.203 84 c HN 1.075 nan 8.230 nan 0.000 0.511 85 G N 2.980 111.849 108.800 0.115 0.000 4.084 85 G HA2 0.140 4.097 3.960 -0.005 0.000 0.293 85 G HA3 0.140 4.097 3.960 -0.005 0.000 0.293 85 G C 0.143 175.088 174.900 0.075 0.000 1.303 85 G CA 0.044 45.193 45.100 0.080 0.000 1.289 85 G HN 0.669 nan 8.290 nan 0.000 0.609 86 E N 0.384 120.617 120.200 0.056 0.000 2.089 86 E HA 0.202 4.549 4.350 -0.005 0.000 0.284 86 E C 1.266 177.884 176.600 0.030 0.000 1.023 86 E CA -0.198 56.232 56.400 0.050 0.000 0.819 86 E CB 0.714 30.425 29.700 0.018 0.000 1.076 86 E HN 0.423 nan 8.360 nan 0.000 0.396 87 N N 3.918 122.639 118.700 0.036 0.000 2.550 87 N HA -0.113 4.624 4.740 -0.005 0.000 0.186 87 N C 0.713 176.235 175.510 0.019 0.000 1.110 87 N CA 0.433 53.497 53.050 0.024 0.000 0.912 87 N CB 0.018 nan 38.487 nan 0.000 0.968 87 N HN 0.273 nan 8.380 nan 0.000 0.448 91 c N 0.701 119.294 118.600 -0.012 0.000 2.388 91 c HA -0.119 4.448 4.570 -0.005 0.000 0.277 91 c C 2.647 176.721 174.090 -0.026 0.000 1.210 91 c CA 1.378 57.697 56.329 -0.017 0.000 1.743 91 c CB -1.450 41.053 42.510 -0.012 0.000 2.047 91 c HN 0.312 nan 8.230 nan 0.000 0.458 92 L N 1.269 122.487 121.223 -0.008 0.000 2.043 92 L HA -0.154 4.183 4.340 -0.005 0.000 0.212 92 L C 2.525 179.317 176.870 -0.129 0.000 1.075 92 L CA 2.085 56.922 54.840 -0.004 0.000 0.752 92 L CB -1.006 41.100 42.059 0.079 0.000 0.891 92 L HN 0.448 nan 8.230 nan 0.000 0.432 93 K N -0.447 119.896 120.400 -0.094 0.000 2.097 93 K HA -0.237 4.080 4.320 -0.005 0.000 0.205 93 K C 2.098 178.614 176.600 -0.139 0.000 1.050 93 K CA 1.546 57.756 56.287 -0.129 0.000 0.938 93 K CB 0.014 32.479 32.500 -0.058 0.000 0.718 93 K HN 0.338 nan 8.250 nan 0.000 0.442 94 E N 0.768 120.916 120.200 -0.087 0.000 2.110 94 E HA -0.173 4.174 4.350 -0.005 0.000 0.193 94 E C 2.033 178.595 176.600 -0.064 0.000 0.988 94 E CA 0.737 57.101 56.400 -0.060 0.000 0.804 94 E CB -0.038 29.643 29.700 -0.033 0.000 0.745 94 E HN 0.323 nan 8.360 nan 0.000 0.458 95 L N 0.188 121.355 121.223 -0.094 0.000 2.027 95 L HA -0.181 4.156 4.340 -0.005 0.000 0.206 95 L C 2.580 179.353 176.870 -0.163 0.000 1.074 95 L CA 1.519 56.325 54.840 -0.057 0.000 0.745 95 L CB -0.448 41.586 42.059 -0.042 0.000 0.898 95 L HN 0.459 nan 8.230 nan 0.000 0.433 96 c N 0.428 118.709 118.600 -0.531 0.000 2.413 96 c HA -0.154 4.413 4.570 -0.005 0.000 0.277 96 c C 2.677 176.604 174.090 -0.272 0.000 1.265 96 c CA 0.954 56.829 56.329 -0.756 0.000 1.752 96 c CB -0.771 41.196 42.510 -0.905 0.000 1.998 96 c HN 0.532 nan 8.230 nan 0.000 0.489 97 E N -0.171 119.930 120.200 -0.164 0.000 2.150 97 E HA -0.141 4.206 4.350 -0.005 0.000 0.193 97 E C 2.294 178.878 176.600 -0.027 0.000 0.985 97 E CA 1.408 57.764 56.400 -0.075 0.000 0.814 97 E CB -0.692 28.977 29.700 -0.052 0.000 0.752 97 E HN 0.768 nan 8.360 nan 0.000 0.466 98 c N 1.324 119.933 118.600 0.014 0.000 2.432 98 c HA -0.120 4.447 4.570 -0.005 0.000 0.277 98 c C 2.274 176.446 174.090 0.137 0.000 1.249 98 c CA 0.641 57.020 56.329 0.084 0.000 1.725 98 c CB -0.712 41.892 42.510 0.158 0.000 2.028 98 c HN 0.403 nan 8.230 nan 0.000 0.477 99 D N 0.593 121.079 120.400 0.144 0.000 2.097 99 D HA -0.142 4.495 4.640 -0.005 0.000 0.195 99 D C 2.146 178.409 176.300 -0.062 0.000 0.989 99 D CA 1.184 55.234 54.000 0.084 0.000 0.827 99 D CB -0.544 40.350 40.800 0.157 0.000 0.966 99 D HN 0.565 nan 8.370 nan 0.000 0.456 100 K N 0.898 121.256 120.400 -0.070 0.000 2.057 100 K HA -0.110 4.207 4.320 -0.005 0.000 0.207 100 K C 2.012 178.578 176.600 -0.057 0.000 1.049 100 K CA 1.366 57.608 56.287 -0.075 0.000 0.931 100 K CB -0.067 32.402 32.500 -0.052 0.000 0.714 100 K HN 0.017 nan 8.250 nan 0.000 0.440 101 A N 0.972 123.767 122.820 -0.042 0.000 1.908 101 A HA -0.137 4.180 4.320 -0.005 0.000 0.218 101 A C 2.262 179.803 177.584 -0.072 0.000 1.181 101 A CA 1.776 53.790 52.037 -0.037 0.000 0.627 101 A CB -0.798 18.192 19.000 -0.016 0.000 0.818 101 A HN 0.266 nan 8.150 nan 0.000 0.445 102 V N -0.536 119.305 119.914 -0.121 0.000 2.591 102 V HA -0.024 4.093 4.120 -0.005 0.000 0.249 102 V C 2.742 178.690 176.094 -0.243 0.000 1.053 102 V CA 1.895 64.064 62.300 -0.219 0.000 1.068 102 V CB -0.561 30.987 31.823 -0.458 0.000 0.689 102 V HN 0.595 nan 8.190 nan 0.000 0.462 103 A N 0.081 122.774 122.820 -0.212 0.000 1.902 103 A HA -0.161 4.156 4.320 -0.005 0.000 0.217 103 A C 2.111 179.619 177.584 -0.125 0.000 1.181 103 A CA 2.177 54.101 52.037 -0.188 0.000 0.623 103 A CB -0.562 18.353 19.000 -0.141 0.000 0.818 103 A HN 0.575 nan 8.150 nan 0.000 0.443 104 I N -1.078 119.447 120.570 -0.077 0.000 2.252 104 I HA -0.267 3.900 4.170 -0.005 0.000 0.245 104 I C 2.703 178.791 176.117 -0.050 0.000 1.102 104 I CA 1.150 62.429 61.300 -0.035 0.000 1.385 104 I CB -0.447 37.546 38.000 -0.012 0.000 1.064 104 I HN 0.560 nan 8.210 nan 0.000 0.414 105 c N 1.361 119.918 118.600 -0.072 0.000 2.432 105 c HA -0.150 4.417 4.570 -0.005 0.000 0.277 105 c C 2.783 176.823 174.090 -0.084 0.000 1.249 105 c CA 0.870 57.160 56.329 -0.065 0.000 1.725 105 c CB -1.007 41.461 42.510 -0.070 0.000 2.028 105 c HN 0.395 nan 8.230 nan 0.000 0.477 106 L N 0.431 121.558 121.223 -0.160 0.000 2.046 106 L HA -0.134 4.203 4.340 -0.005 0.000 0.208 106 L C 3.083 179.899 176.870 -0.089 0.000 1.077 106 L CA 1.742 56.458 54.840 -0.208 0.000 0.747 106 L CB -0.895 40.867 42.059 -0.496 0.000 0.896 106 L HN 0.365 nan 8.230 nan 0.000 0.432 107 R N 0.851 121.308 120.500 -0.072 0.000 2.083 107 R HA -0.191 4.146 4.340 -0.005 0.000 0.237 107 R C 1.931 178.235 176.300 0.007 0.000 1.137 107 R CA 1.779 57.870 56.100 -0.015 0.000 0.951 107 R CB -0.248 30.052 30.300 -0.001 0.000 0.851 107 R HN 0.474 nan 8.270 nan 0.000 0.434 108 E N -0.170 120.030 120.200 0.000 0.000 2.401 108 E HA -0.105 4.242 4.350 -0.005 0.000 0.199 108 E C 0.401 177.016 176.600 0.025 0.000 1.023 108 E CA 0.537 56.945 56.400 0.012 0.000 0.859 108 E CB 0.027 29.730 29.700 0.006 0.000 0.780 108 E HN 0.371 nan 8.360 nan 0.000 0.523 109 N N 0.124 118.844 118.700 0.033 0.000 2.351 109 N HA 0.124 4.861 4.740 -0.005 0.000 0.254 109 N C 0.866 176.443 175.510 0.110 0.000 1.241 109 N CA 0.037 53.124 53.050 0.062 0.000 0.883 109 N CB 0.756 39.274 38.487 0.051 0.000 1.202 109 N HN 0.125 nan 8.380 nan 0.000 0.512 110 L N -0.000 121.281 121.223 0.098 0.000 2.275 110 L HA 0.020 4.357 4.340 -0.005 0.000 0.215 110 L C 2.360 179.313 176.870 0.138 0.000 1.119 110 L CA 0.922 55.836 54.840 0.122 0.000 0.790 110 L CB -0.223 41.868 42.059 0.053 0.000 0.919 110 L HN 0.213 nan 8.230 nan 0.000 0.443 111 G N -0.544 108.319 108.800 0.104 0.000 2.448 111 G HA2 -0.229 3.729 3.960 -0.005 0.000 0.219 111 G HA3 -0.229 3.729 3.960 -0.005 0.000 0.219 111 G C 1.351 176.324 174.900 0.121 0.000 1.127 111 G CA 1.236 46.393 45.100 0.095 0.000 0.766 111 G HN 0.445 nan 8.290 nan 0.000 0.552 112 T N -3.374 111.267 114.554 0.146 0.000 3.248 112 T HA 0.314 4.662 4.350 -0.005 0.000 0.271 112 T C 0.075 174.909 174.700 0.224 0.000 1.005 112 T CA -0.844 61.351 62.100 0.157 0.000 0.902 112 T CB -0.284 68.660 68.868 0.126 0.000 1.102 112 T HN 0.147 nan 8.240 nan 0.000 0.548 113 Y N 2.635 123.013 120.300 0.130 0.000 2.402 113 Y HA 0.476 5.024 4.550 -0.003 0.000 0.333 113 Y C -0.115 175.917 175.900 0.221 0.000 1.076 113 Y CA -0.651 57.552 58.100 0.171 0.000 1.299 113 Y CB 0.498 39.006 38.460 0.079 0.000 1.197 113 Y HN 0.188 nan 8.280 nan 0.000 0.517 114 N N 5.716 124.386 118.700 -0.049 0.000 2.491 114 N HA 0.155 4.892 4.740 -0.005 0.000 0.274 114 N C -0.026 175.385 175.510 -0.165 0.000 1.023 114 N CA -0.441 52.589 53.050 -0.034 0.000 0.902 114 N CB 1.296 39.734 38.487 -0.082 0.000 1.267 114 N HN 0.769 nan 8.380 nan 0.000 0.503 115 K N 1.774 122.164 120.400 -0.017 0.000 2.362 115 K HA -0.133 4.184 4.320 -0.005 0.000 0.202 115 K C 1.094 177.600 176.600 -0.156 0.000 1.045 115 K CA 1.042 57.342 56.287 0.023 0.000 0.936 115 K CB 0.312 32.879 32.500 0.112 0.000 0.747 115 K HN 0.477 nan 8.250 nan 0.000 0.467 116 K N 0.063 120.277 120.400 -0.309 0.000 2.218 116 K HA -0.175 4.142 4.320 -0.005 0.000 0.205 116 K C 1.427 177.721 176.600 -0.510 0.000 1.046 116 K CA 1.479 57.504 56.287 -0.437 0.000 0.933 116 K CB -0.132 31.996 32.500 -0.620 0.000 0.728 116 K HN 0.332 nan 8.250 nan 0.000 0.454 117 Y N 0.687 120.747 120.300 -0.399 0.000 2.511 117 Y HA 0.049 4.596 4.550 -0.006 0.000 0.279 117 Y C 0.622 176.236 175.900 -0.477 0.000 1.157 117 Y CA -0.510 57.236 58.100 -0.589 0.000 1.300 117 Y CB 0.187 37.948 38.460 -1.165 0.000 1.052 117 Y HN -0.113 nan 8.280 nan 0.000 0.529 118 R N 0.874 121.251 120.500 -0.205 0.000 2.694 118 R HA 0.198 4.535 4.340 -0.005 0.000 0.268 118 R C -1.071 175.202 176.300 -0.046 0.000 1.061 118 R CA 0.004 56.049 56.100 -0.091 0.000 1.133 118 R CB 0.365 30.665 30.300 0.000 0.000 1.020 118 R HN 0.175 nan 8.270 nan 0.000 0.475 119 Y N -2.771 117.519 120.300 -0.017 0.000 2.744 119 Y HA 0.369 4.917 4.550 -0.004 0.000 0.330 119 Y C -0.058 175.903 175.900 0.101 0.000 1.263 119 Y CA -1.021 57.022 58.100 -0.095 0.000 1.065 119 Y CB 1.138 39.564 38.460 -0.056 0.000 1.306 119 Y HN 0.622 nan 8.280 nan 0.000 0.459 120 H N -0.159 119.089 119.070 0.298 0.000 3.205 120 H HA 0.537 5.091 4.556 -0.004 0.000 0.252 120 H C -0.750 174.746 175.328 0.280 0.000 1.015 120 H CA -0.131 56.029 56.048 0.187 0.000 1.192 120 H CB 1.439 31.257 29.762 0.094 0.000 1.474 120 H HN 0.283 nan 8.280 nan 0.000 0.484 121 L N 0.839 122.303 121.223 0.403 0.000 2.376 121 L HA 0.340 4.678 4.340 -0.005 0.000 0.258 121 L C -0.561 176.282 176.870 -0.044 0.000 1.013 121 L CA -1.346 53.606 54.840 0.186 0.000 0.822 121 L CB 2.506 44.627 42.059 0.104 0.000 1.388 121 L HN -0.057 nan 8.230 nan 0.000 0.413 122 K N 2.766 123.105 120.400 -0.102 0.000 2.397 122 K HA -0.058 4.260 4.320 -0.005 0.000 0.263 122 K C -2.128 174.299 176.600 -0.289 0.000 1.143 122 K CA -0.410 55.739 56.287 -0.230 0.000 1.207 122 K CB -0.478 31.958 32.500 -0.107 0.000 0.804 122 K HN 0.290 nan 8.250 nan 0.000 0.494 126 c N 3.206 121.760 118.600 -0.078 0.000 2.417 126 c HA 0.673 5.240 4.570 -0.005 0.000 0.324 126 c C 0.706 174.768 174.090 -0.046 0.000 1.240 126 c CA -1.173 55.116 56.329 -0.066 0.000 1.632 126 c CB 1.372 43.838 42.510 -0.072 0.000 2.241 126 c HN 0.967 nan 8.230 nan 0.000 0.499 130 A N 2.401 125.239 122.820 0.030 0.000 2.331 130 A HA 0.633 4.951 4.320 -0.005 0.000 0.283 130 A C -0.259 177.374 177.584 0.081 0.000 1.142 130 A CA -0.398 51.674 52.037 0.058 0.000 0.812 130 A CB 0.152 19.261 19.000 0.183 0.000 1.074 130 A HN 0.744 nan 8.150 nan 0.000 0.497 131 D N 2.454 122.890 120.400 0.059 0.000 2.382 131 D HA 0.290 4.927 4.640 -0.005 0.000 0.240 131 D C -2.043 174.344 176.300 0.145 0.000 1.146 131 D CA -0.422 53.623 54.000 0.075 0.000 0.897 131 D CB -0.050 40.773 40.800 0.039 0.000 1.197 131 D HN 0.290 nan 8.370 nan 0.000 0.432 132 P HA -0.021 nan 4.420 nan 0.000 0.270 132 P C -0.074 177.284 177.300 0.096 0.000 1.221 132 P CA -0.179 62.966 63.100 0.076 0.000 0.788 132 P CB 0.531 32.257 31.700 0.044 0.000 0.904 133 c N 0.000 118.621 118.600 0.036 0.000 2.653 133 c HA 0.000 4.567 4.570 -0.005 0.000 0.325 133 c CA 0.000 56.324 56.329 -0.009 0.000 1.963 133 c CB 0.000 42.456 42.510 -0.090 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568