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 1s3k_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRSSQRIV HSNGNTYLEW YQQTPGKAPK DATA SEQUENCE LLIYKVSNRF SGVPSRFSGS GSGTDFTFTI SSLQPEDIAT YYcFQGSHVP DATA SEQUENCE FTFGQGTKLQ ITRTVAAPSV FIFPPSDEQL KSGTASVVcL LNNFYPREAK DATA SEQUENCE VQWKVDNALQ SGNSQESVTE QDSKDSTYSL SSTLTLSKAD YEKHKVYAcE DATA SEQUENCE VTHQGLSSPV TKSFNR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.298 176.300 -0.004 0.000 2.045 1 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 1 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 2 I N 1.267 121.839 120.570 0.004 0.000 2.322 2 I HA 0.108 4.278 4.170 0.000 0.000 0.292 2 I C -0.100 176.030 176.117 0.022 0.000 1.060 2 I CA -0.286 61.024 61.300 0.017 0.000 1.309 2 I CB 0.556 38.576 38.000 0.033 0.000 1.415 2 I HN 0.012 nan 8.210 nan 0.000 0.492 3 Q N 6.510 126.330 119.800 0.033 0.000 2.279 3 Q HA 0.405 4.745 4.340 0.000 0.000 0.256 3 Q C -0.623 175.409 176.000 0.054 0.000 0.937 3 Q CA 0.050 55.881 55.803 0.046 0.000 0.933 3 Q CB 1.152 29.919 28.738 0.048 0.000 1.189 3 Q HN 0.416 nan 8.270 nan 0.000 0.417 4 M N 2.217 121.854 119.600 0.062 0.000 2.088 4 M HA 0.338 4.818 4.480 0.000 0.000 0.346 4 M C -0.691 175.667 176.300 0.098 0.000 1.111 4 M CA -0.222 55.118 55.300 0.066 0.000 1.017 4 M CB 0.959 33.582 32.600 0.039 0.000 1.568 4 M HN 0.419 nan 8.290 nan 0.000 0.445 5 T N 3.952 118.570 114.554 0.107 0.000 2.772 5 T HA 0.461 4.812 4.350 0.000 0.000 0.288 5 T C 0.090 174.876 174.700 0.144 0.000 0.994 5 T CA -0.597 61.572 62.100 0.115 0.000 0.951 5 T CB 1.325 70.252 68.868 0.098 0.000 0.933 5 T HN 0.493 nan 8.240 nan 0.000 0.447 6 Q N 1.596 121.489 119.800 0.154 0.000 2.222 6 Q HA 0.680 5.020 4.340 0.000 0.000 0.252 6 Q C -0.606 175.489 176.000 0.158 0.000 0.926 6 Q CA -0.713 55.208 55.803 0.195 0.000 0.899 6 Q CB 1.562 30.429 28.738 0.215 0.000 1.250 6 Q HN 0.516 nan 8.270 nan 0.000 0.441 7 S N 2.448 118.250 115.700 0.170 0.000 2.575 7 S HA 0.518 4.988 4.470 0.000 0.000 0.278 7 S C -2.505 172.169 174.600 0.122 0.000 1.139 7 S CA -1.018 57.258 58.200 0.126 0.000 0.954 7 S CB 1.811 65.076 63.200 0.109 0.000 1.054 7 S HN 0.454 nan 8.310 nan 0.000 0.483 8 P HA 0.399 nan 4.420 nan 0.000 0.281 8 P C 0.175 177.527 177.300 0.086 0.000 1.281 8 P CA -0.557 62.592 63.100 0.082 0.000 0.811 8 P CB 0.888 32.628 31.700 0.067 0.000 1.154 9 S N -1.059 114.684 115.700 0.072 0.000 2.453 9 S HA 0.027 4.497 4.470 0.000 0.000 0.231 9 S C 0.962 175.599 174.600 0.061 0.000 1.005 9 S CA 0.892 59.131 58.200 0.064 0.000 0.949 9 S CB -0.405 62.829 63.200 0.055 0.000 0.774 9 S HN 0.789 nan 8.310 nan 0.000 0.510 10 S N -0.005 115.735 115.700 0.068 0.000 2.578 10 S HA 0.676 5.146 4.470 0.000 0.000 0.272 10 S C -1.252 173.393 174.600 0.075 0.000 1.145 10 S CA -1.188 57.056 58.200 0.075 0.000 0.835 10 S CB 1.098 64.339 63.200 0.069 0.000 1.104 10 S HN 0.460 nan 8.310 nan 0.000 0.458 11 L N -1.465 119.809 121.223 0.085 0.000 2.838 11 L HA 0.960 5.300 4.340 0.000 0.000 0.266 11 L C -1.151 175.775 176.870 0.093 0.000 1.040 11 L CA -0.760 54.127 54.840 0.078 0.000 0.906 11 L CB 1.195 43.291 42.059 0.063 0.000 1.501 11 L HN 0.807 nan 8.230 nan 0.000 0.407 12 S N 0.022 115.775 115.700 0.087 0.000 2.548 12 S HA 0.981 5.451 4.470 0.000 0.000 0.286 12 S C -0.918 173.725 174.600 0.071 0.000 1.098 12 S CA 0.246 58.507 58.200 0.101 0.000 0.930 12 S CB 1.871 65.153 63.200 0.137 0.000 1.070 12 S HN 1.300 nan 8.310 nan 0.000 0.480 13 A N 2.290 125.145 122.820 0.058 0.000 2.587 13 A HA 0.808 5.128 4.320 0.000 0.000 0.293 13 A C -0.586 177.005 177.584 0.013 0.000 1.087 13 A CA -0.675 51.379 52.037 0.028 0.000 0.692 13 A CB 1.472 20.477 19.000 0.009 0.000 1.291 13 A HN 0.704 nan 8.150 nan 0.000 0.407 14 S N -0.215 115.483 115.700 -0.004 0.000 2.601 14 S HA 0.446 4.916 4.470 0.000 0.000 0.271 14 S C 0.338 174.919 174.600 -0.032 0.000 1.305 14 S CA -0.537 57.649 58.200 -0.023 0.000 1.022 14 S CB 1.233 64.420 63.200 -0.023 0.000 0.940 14 S HN 0.714 nan 8.310 nan 0.000 0.525 15 V N 2.220 122.109 119.914 -0.041 0.000 2.694 15 V HA 0.332 4.452 4.120 0.000 0.000 0.306 15 V C 1.503 177.571 176.094 -0.044 0.000 1.054 15 V CA 1.649 63.924 62.300 -0.042 0.000 1.161 15 V CB 0.006 31.802 31.823 -0.045 0.000 0.916 15 V HN 1.279 nan 8.190 nan 0.000 0.490 16 G N 3.576 112.344 108.800 -0.053 0.000 2.195 16 G HA2 -0.188 3.772 3.960 0.000 0.000 0.246 16 G HA3 -0.188 3.772 3.960 0.000 0.000 0.246 16 G C -0.045 174.817 174.900 -0.063 0.000 0.984 16 G CA 0.102 45.167 45.100 -0.059 0.000 0.633 16 G HN 0.680 nan 8.290 nan 0.000 0.525 17 D N -0.085 120.280 120.400 -0.059 0.000 2.344 17 D HA 0.474 5.114 4.640 0.000 0.000 0.244 17 D C 0.788 177.037 176.300 -0.084 0.000 1.134 17 D CA -0.262 53.703 54.000 -0.059 0.000 0.930 17 D CB 0.608 41.382 40.800 -0.043 0.000 1.175 17 D HN 0.370 nan 8.370 nan 0.000 0.437 18 R N 1.095 121.544 120.500 -0.085 0.000 2.207 18 R HA 0.422 4.762 4.340 0.000 0.000 0.334 18 R C -1.403 174.831 176.300 -0.109 0.000 1.013 18 R CA -0.497 55.536 56.100 -0.113 0.000 0.858 18 R CB 0.400 30.639 30.300 -0.102 0.000 1.094 18 R HN 0.139 nan 8.270 nan 0.000 0.457 19 V N 3.751 123.579 119.914 -0.143 0.000 2.513 19 V HA 0.413 4.533 4.120 0.000 0.000 0.299 19 V C -0.187 175.803 176.094 -0.173 0.000 1.035 19 V CA -0.524 61.699 62.300 -0.128 0.000 0.889 19 V CB 2.097 33.852 31.823 -0.113 0.000 0.988 19 V HN 0.810 nan 8.190 nan 0.000 0.440 20 T N 5.830 120.313 114.554 -0.118 0.000 2.879 20 T HA 0.671 5.021 4.350 0.000 0.000 0.290 20 T C -0.570 174.099 174.700 -0.052 0.000 0.993 20 T CA -0.176 61.852 62.100 -0.120 0.000 0.975 20 T CB 1.070 69.885 68.868 -0.087 0.000 0.981 20 T HN 0.382 nan 8.240 nan 0.000 0.439 21 I N 2.933 123.475 120.570 -0.047 0.000 2.603 21 I HA 0.569 4.739 4.170 0.000 0.000 0.300 21 I C 0.461 176.647 176.117 0.114 0.000 1.017 21 I CA -0.867 60.461 61.300 0.047 0.000 1.098 21 I CB 2.352 40.393 38.000 0.068 0.000 1.279 21 I HN 0.641 nan 8.210 nan 0.000 0.437 22 T N 1.284 115.977 114.554 0.231 0.000 2.908 22 T HA 0.591 4.941 4.350 0.000 0.000 0.290 22 T C -0.916 174.054 174.700 0.450 0.000 1.034 22 T CA -0.768 61.529 62.100 0.328 0.000 1.010 22 T CB 1.800 70.789 68.868 0.201 0.000 1.068 22 T HN 0.715 nan 8.240 nan 0.000 0.481 23 c N 3.809 122.714 118.600 0.509 0.000 2.481 23 c HA 0.827 5.397 4.570 0.000 0.000 0.324 23 c C -0.694 173.597 174.090 0.336 0.000 1.170 23 c CA -0.681 55.877 56.329 0.382 0.000 1.361 23 c CB 0.313 42.985 42.510 0.270 0.000 1.977 23 c HN 1.234 nan 8.230 nan 0.000 0.459 24 R N 3.968 124.606 120.500 0.231 0.000 2.513 24 R HA 0.703 5.043 4.340 0.000 0.000 0.301 24 R C -0.511 175.886 176.300 0.162 0.000 0.968 24 R CA -0.177 56.043 56.100 0.200 0.000 0.872 24 R CB 1.389 31.770 30.300 0.134 0.000 1.177 24 R HN 0.745 nan 8.270 nan 0.000 0.444 25 S N 1.266 117.076 115.700 0.184 0.000 2.586 25 S HA 0.086 4.556 4.470 0.000 0.000 0.274 25 S C 1.068 175.727 174.600 0.098 0.000 1.281 25 S CA -0.373 57.903 58.200 0.128 0.000 1.035 25 S CB 1.707 64.995 63.200 0.146 0.000 0.962 25 S HN 0.765 nan 8.310 nan 0.000 0.512 26 S N 1.278 117.021 115.700 0.070 0.000 2.515 26 S HA 0.040 4.510 4.470 0.000 0.000 0.231 26 S C 0.432 175.060 174.600 0.046 0.000 0.987 26 S CA 0.083 58.315 58.200 0.052 0.000 0.936 26 S CB -0.561 62.662 63.200 0.039 0.000 0.766 26 S HN 0.833 nan 8.310 nan 0.000 0.528 27 Q N -0.370 119.466 119.800 0.060 0.000 2.565 27 Q HA 0.531 4.871 4.340 0.000 0.000 0.294 27 Q C -1.214 174.846 176.000 0.099 0.000 1.005 27 Q CA -1.221 54.615 55.803 0.055 0.000 0.771 27 Q CB 1.222 29.972 28.738 0.020 0.000 1.486 27 Q HN 0.122 nan 8.270 nan 0.000 0.422 28 R N 1.444 122.004 120.500 0.099 0.000 2.679 28 R HA 0.147 4.487 4.340 0.000 0.000 0.268 28 R C -0.051 176.379 176.300 0.216 0.000 1.044 28 R CA 0.447 56.633 56.100 0.143 0.000 1.105 28 R CB 0.175 30.544 30.300 0.116 0.000 0.989 28 R HN 0.677 nan 8.270 nan 0.000 0.447 29 I N 1.810 122.498 120.570 0.195 0.000 2.998 29 I HA 0.323 4.494 4.170 0.000 0.000 0.338 29 I C -0.794 175.320 176.117 -0.005 0.000 1.413 29 I CA -0.852 60.509 61.300 0.102 0.000 0.880 29 I CB 1.243 39.249 38.000 0.009 0.000 2.051 29 I HN 0.182 nan 8.210 nan 0.000 0.561 30 V N 3.209 123.152 119.914 0.050 0.000 2.350 30 V HA 0.350 4.470 4.120 0.000 0.000 0.276 30 V C 0.189 176.266 176.094 -0.028 0.000 1.028 30 V CA -0.196 62.109 62.300 0.009 0.000 0.860 30 V CB 0.887 32.744 31.823 0.056 0.000 0.990 30 V HN 0.551 nan 8.190 nan 0.000 0.453 31 H N 4.558 123.533 119.070 -0.159 0.000 2.852 31 H HA 0.038 4.594 4.556 0.000 0.000 0.362 31 H C 1.548 176.885 175.328 0.015 0.000 1.122 31 H CA 1.007 57.004 56.048 -0.085 0.000 1.419 31 H CB 1.625 31.435 29.762 0.080 0.000 1.401 31 H HN 0.916 nan 8.280 nan 0.000 0.609 32 S N 2.616 118.294 115.700 -0.036 0.000 2.420 32 S HA -0.261 4.209 4.470 0.000 0.000 0.237 32 S C 1.273 176.017 174.600 0.239 0.000 1.023 32 S CA 1.302 59.566 58.200 0.106 0.000 0.991 32 S CB -0.293 62.919 63.200 0.020 0.000 0.792 32 S HN 0.810 nan 8.310 nan 0.000 0.488 33 N N 1.342 120.326 118.700 0.474 0.000 2.434 33 N HA 0.255 4.995 4.740 0.000 0.000 0.196 33 N C 1.224 176.793 175.510 0.098 0.000 1.183 33 N CA 0.668 53.848 53.050 0.216 0.000 0.849 33 N CB -0.510 38.061 38.487 0.139 0.000 0.992 33 N HN 0.624 nan 8.380 nan 0.000 0.460 34 G N -0.805 108.051 108.800 0.092 0.000 2.225 34 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 34 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 34 G C -0.120 174.738 174.900 -0.070 0.000 0.988 34 G CA -0.024 45.085 45.100 0.015 0.000 0.625 34 G HN 0.486 nan 8.290 nan 0.000 0.527 35 N N 0.710 119.302 118.700 -0.181 0.000 2.483 35 N HA 0.468 5.208 4.740 0.000 0.000 0.269 35 N C -0.475 174.738 175.510 -0.496 0.000 1.209 35 N CA 0.543 53.326 53.050 -0.445 0.000 0.969 35 N CB 0.959 38.911 38.487 -0.891 0.000 1.173 35 N HN 0.116 nan 8.380 nan 0.000 0.475 36 T N 2.425 116.710 114.554 -0.448 0.000 2.874 36 T HA 0.230 4.580 4.350 0.000 0.000 0.321 36 T C -0.402 174.079 174.700 -0.364 0.000 1.075 36 T CA -0.316 61.611 62.100 -0.288 0.000 0.966 36 T CB -0.299 68.529 68.868 -0.068 0.000 1.001 36 T HN 0.232 nan 8.240 nan 0.000 0.476 37 Y N 3.693 123.915 120.300 -0.131 0.000 2.667 37 Y HA 0.320 4.870 4.550 0.000 0.000 0.340 37 Y C 0.288 176.037 175.900 -0.252 0.000 1.303 37 Y CA -1.048 56.961 58.100 -0.152 0.000 1.769 37 Y CB -0.010 38.353 38.460 -0.162 0.000 1.804 37 Y HN 0.350 nan 8.280 nan 0.000 0.451 38 L N 3.144 124.259 121.223 -0.181 0.000 2.296 38 L HA 0.538 4.878 4.340 0.000 0.000 0.286 38 L C -0.565 176.182 176.870 -0.206 0.000 1.023 38 L CA -0.336 54.279 54.840 -0.375 0.000 0.812 38 L CB 1.262 42.859 42.059 -0.769 0.000 1.223 38 L HN 0.505 nan 8.230 nan 0.000 0.421 39 E N 3.885 123.958 120.200 -0.212 0.000 2.369 39 E HA 0.404 4.754 4.350 0.000 0.000 0.270 39 E C -1.853 174.526 176.600 -0.368 0.000 0.909 39 E CA -0.569 55.748 56.400 -0.140 0.000 0.775 39 E CB 1.917 31.620 29.700 0.005 0.000 1.270 39 E HN 0.490 nan 8.360 nan 0.000 0.445 40 W N 0.961 122.162 121.300 -0.165 0.000 2.656 40 W HA 0.438 5.098 4.660 -0.000 0.000 0.327 40 W C -0.979 175.293 176.519 -0.412 0.000 1.041 40 W CA -0.429 56.807 57.345 -0.182 0.000 1.229 40 W CB 1.080 30.392 29.460 -0.247 0.000 1.397 40 W HN 0.437 nan 8.180 nan 0.000 0.479 41 Y N 1.351 121.774 120.300 0.205 0.000 2.524 41 Y HA 0.393 4.943 4.550 -0.000 0.000 0.344 41 Y C -0.030 175.874 175.900 0.007 0.000 1.012 41 Y CA -1.255 56.897 58.100 0.087 0.000 1.068 41 Y CB 2.249 40.757 38.460 0.080 0.000 1.249 41 Y HN 0.301 nan 8.280 nan 0.000 0.468 42 Q N 2.779 122.589 119.800 0.017 0.000 2.333 42 Q HA 0.426 4.766 4.340 0.000 0.000 0.267 42 Q C -1.649 174.258 176.000 -0.155 0.000 1.012 42 Q CA -0.863 54.753 55.803 -0.311 0.000 0.824 42 Q CB 1.970 30.494 28.738 -0.356 0.000 1.290 42 Q HN 0.804 nan 8.270 nan 0.000 0.449 43 Q N 2.480 122.170 119.800 -0.184 0.000 2.274 43 Q HA 0.377 4.717 4.340 0.000 0.000 0.268 43 Q C -1.420 174.532 176.000 -0.081 0.000 1.015 43 Q CA -0.523 55.237 55.803 -0.073 0.000 0.775 43 Q CB 1.911 30.662 28.738 0.021 0.000 1.256 43 Q HN 0.800 nan 8.270 nan 0.000 0.442 44 T N 1.153 115.673 114.554 -0.057 0.000 2.907 44 T HA 0.590 4.940 4.350 0.000 0.000 0.284 44 T C -2.354 172.336 174.700 -0.017 0.000 1.004 44 T CA -1.808 60.273 62.100 -0.032 0.000 1.063 44 T CB 1.134 69.991 68.868 -0.018 0.000 0.992 44 T HN 0.456 nan 8.240 nan 0.000 0.483 45 P HA 0.136 nan 4.420 nan 0.000 0.261 45 P C 1.113 178.408 177.300 -0.007 0.000 1.173 45 P CA 1.091 64.192 63.100 0.001 0.000 0.760 45 P CB 0.076 31.785 31.700 0.014 0.000 0.783 46 G N 2.398 111.190 108.800 -0.013 0.000 2.205 46 G HA2 -0.245 3.715 3.960 0.000 0.000 0.261 46 G HA3 -0.245 3.715 3.960 0.000 0.000 0.261 46 G C 0.135 175.018 174.900 -0.028 0.000 0.980 46 G CA 0.289 45.378 45.100 -0.019 0.000 0.632 46 G HN 0.606 nan 8.290 nan 0.000 0.533 47 K N 0.212 120.593 120.400 -0.032 0.000 2.295 47 K HA 0.777 5.098 4.320 0.000 0.000 0.239 47 K C 0.465 177.030 176.600 -0.058 0.000 0.991 47 K CA -0.318 55.947 56.287 -0.038 0.000 0.845 47 K CB 1.850 34.334 32.500 -0.027 0.000 1.197 47 K HN 0.467 nan 8.250 nan 0.000 0.441 48 A N 2.032 124.814 122.820 -0.063 0.000 2.386 48 A HA 0.346 4.666 4.320 0.000 0.000 0.248 48 A C -2.251 175.280 177.584 -0.087 0.000 1.082 48 A CA -0.981 51.001 52.037 -0.092 0.000 0.789 48 A CB -0.463 18.486 19.000 -0.085 0.000 1.025 48 A HN 0.375 nan 8.150 nan 0.000 0.490 49 P HA 0.281 nan 4.420 nan 0.000 0.271 49 P C -0.741 176.556 177.300 -0.004 0.000 1.233 49 P CA 0.007 63.056 63.100 -0.086 0.000 0.789 49 P CB 0.429 32.005 31.700 -0.207 0.000 0.951 50 K N 0.818 121.261 120.400 0.072 0.000 2.397 50 K HA 0.425 4.745 4.320 0.000 0.000 0.253 50 K C -0.932 175.737 176.600 0.116 0.000 0.932 50 K CA -0.995 55.341 56.287 0.082 0.000 0.795 50 K CB 1.511 34.038 32.500 0.044 0.000 1.159 50 K HN 0.251 nan 8.250 nan 0.000 0.424 51 L N 4.369 125.602 121.223 0.017 0.000 2.410 51 L HA 0.136 4.476 4.340 0.000 0.000 0.273 51 L C -0.043 176.775 176.870 -0.086 0.000 1.152 51 L CA 0.624 55.301 54.840 -0.270 0.000 0.855 51 L CB 0.237 41.974 42.059 -0.536 0.000 1.129 51 L HN 0.783 nan 8.230 nan 0.000 0.463 52 L N 4.928 126.093 121.223 -0.097 0.000 2.586 52 L HA 0.341 4.681 4.340 0.000 0.000 0.204 52 L C -0.186 176.828 176.870 0.239 0.000 1.053 52 L CA -0.050 54.844 54.840 0.090 0.000 0.856 52 L CB 0.294 42.360 42.059 0.011 0.000 1.192 52 L HN 0.441 nan 8.230 nan 0.000 0.484 53 I N -0.140 120.558 120.570 0.214 0.000 2.619 53 I HA 0.322 4.492 4.170 0.000 0.000 0.292 53 I C -1.203 175.076 176.117 0.269 0.000 1.100 53 I CA -0.625 60.861 61.300 0.310 0.000 1.043 53 I CB 1.858 40.123 38.000 0.442 0.000 1.239 53 I HN 0.003 nan 8.210 nan 0.000 0.420 54 Y N 2.003 122.357 120.300 0.089 0.000 2.581 54 Y HA 0.593 5.143 4.550 0.000 0.000 0.345 54 Y C 0.104 176.052 175.900 0.079 0.000 1.036 54 Y CA -2.019 56.107 58.100 0.043 0.000 1.042 54 Y CB 1.094 39.561 38.460 0.013 0.000 1.289 54 Y HN 0.574 nan 8.280 nan 0.000 0.471 55 K N 1.957 122.427 120.400 0.118 0.000 3.148 55 K HA -0.215 4.105 4.320 0.000 0.000 0.267 55 K C 0.258 176.829 176.600 -0.048 0.000 0.996 55 K CA 0.869 57.150 56.287 -0.010 0.000 0.737 55 K CB -1.496 30.974 32.500 -0.049 0.000 1.308 55 K HN 0.860 nan 8.250 nan 0.000 0.470 56 V N -3.334 116.585 119.914 0.008 0.000 0.481 56 V HA -0.469 3.651 4.120 0.000 0.000 0.092 56 V C 1.243 177.444 176.094 0.179 0.000 2.400 56 V CA 2.630 64.999 62.300 0.115 0.000 3.646 56 V CB -1.329 30.588 31.823 0.158 0.000 0.927 56 V HN 0.844 nan 8.190 nan 0.000 0.973 57 S N -1.465 114.273 115.700 0.063 0.000 2.733 57 S HA 0.274 4.744 4.470 0.000 0.000 0.247 57 S C 0.123 174.706 174.600 -0.029 0.000 1.043 57 S CA -0.047 58.186 58.200 0.055 0.000 1.066 57 S CB 0.128 63.356 63.200 0.047 0.000 1.045 57 S HN 0.690 nan 8.310 nan 0.000 0.586 58 N N 2.854 121.441 118.700 -0.188 0.000 2.444 58 N HA 0.199 4.939 4.740 0.000 0.000 0.271 58 N C -0.577 174.842 175.510 -0.153 0.000 1.069 58 N CA -0.192 52.661 53.050 -0.327 0.000 0.965 58 N CB 1.273 39.251 38.487 -0.848 0.000 1.092 58 N HN 0.367 nan 8.380 nan 0.000 0.476 59 R N 2.436 122.964 120.500 0.047 0.000 2.298 59 R HA 0.129 4.470 4.340 0.000 0.000 0.310 59 R C -0.293 176.234 176.300 0.377 0.000 1.068 59 R CA -0.475 55.754 56.100 0.214 0.000 0.957 59 R CB 0.341 30.740 30.300 0.165 0.000 1.003 59 R HN 0.348 nan 8.270 nan 0.000 0.454 60 F N 2.816 122.955 119.950 0.314 0.000 2.496 60 F HA 0.084 4.611 4.527 -0.000 0.000 0.344 60 F C -0.013 175.884 175.800 0.161 0.000 1.155 60 F CA 0.076 58.243 58.000 0.278 0.000 1.302 60 F CB 0.843 39.924 39.000 0.136 0.000 1.159 60 F HN 0.478 nan 8.300 nan 0.000 0.595 61 S N 3.193 118.420 115.700 -0.788 0.000 2.575 61 S HA 0.359 4.829 4.470 0.000 0.000 0.295 61 S C 1.026 175.307 174.600 -0.532 0.000 1.267 61 S CA 0.595 58.420 58.200 -0.625 0.000 1.074 61 S CB -0.024 62.778 63.200 -0.663 0.000 0.829 61 S HN 1.373 nan 8.310 nan 0.000 0.497 62 G N 1.785 110.460 108.800 -0.207 0.000 2.225 62 G HA2 -0.267 3.694 3.960 0.000 0.000 0.254 62 G HA3 -0.267 3.694 3.960 0.000 0.000 0.254 62 G C 0.164 175.077 174.900 0.021 0.000 0.988 62 G CA -0.043 45.002 45.100 -0.091 0.000 0.625 62 G HN 0.757 nan 8.290 nan 0.000 0.527 63 V N 4.202 124.156 119.914 0.066 0.000 2.521 63 V HA 0.339 4.459 4.120 0.000 0.000 0.286 63 V C -0.925 175.306 176.094 0.229 0.000 1.034 63 V CA -0.906 61.508 62.300 0.191 0.000 1.045 63 V CB 0.898 32.870 31.823 0.248 0.000 0.974 63 V HN 0.306 nan 8.190 nan 0.000 0.480 64 P HA -0.003 nan 4.420 nan 0.000 0.265 64 P C 0.936 178.345 177.300 0.182 0.000 1.187 64 P CA 0.228 63.459 63.100 0.219 0.000 0.766 64 P CB 0.567 32.399 31.700 0.220 0.000 0.820 65 S N 3.263 118.999 115.700 0.061 0.000 2.469 65 S HA -0.207 4.264 4.470 0.000 0.000 0.238 65 S C 1.604 176.167 174.600 -0.062 0.000 0.998 65 S CA 0.707 58.919 58.200 0.019 0.000 0.957 65 S CB -0.765 62.430 63.200 -0.007 0.000 0.764 65 S HN 0.618 nan 8.310 nan 0.000 0.514 66 R N -0.153 120.236 120.500 -0.185 0.000 2.237 66 R HA 0.113 4.453 4.340 0.000 0.000 0.219 66 R C -0.409 175.614 176.300 -0.462 0.000 1.080 66 R CA 0.429 56.311 56.100 -0.364 0.000 0.995 66 R CB -0.573 29.423 30.300 -0.506 0.000 0.875 66 R HN 0.409 nan 8.270 nan 0.000 0.462 67 F N 1.765 121.667 119.950 -0.080 0.000 2.394 67 F HA 0.383 4.910 4.527 -0.000 0.000 0.340 67 F C 0.503 176.220 175.800 -0.139 0.000 1.105 67 F CA -0.427 57.483 58.000 -0.150 0.000 1.124 67 F CB 1.690 40.744 39.000 0.091 0.000 1.145 67 F HN 0.122 nan 8.300 nan 0.000 0.505 68 S N 0.929 116.562 115.700 -0.112 0.000 2.596 68 S HA 0.936 5.406 4.470 0.000 0.000 0.270 68 S C -0.831 173.711 174.600 -0.097 0.000 1.155 68 S CA -0.701 57.466 58.200 -0.054 0.000 0.827 68 S CB 1.718 64.868 63.200 -0.085 0.000 1.130 68 S HN 1.008 nan 8.310 nan 0.000 0.467 69 G N -0.041 108.789 108.800 0.051 0.000 2.660 69 G HA2 0.812 4.772 3.960 0.000 0.000 0.294 69 G HA3 0.812 4.772 3.960 0.000 0.000 0.294 69 G C -0.756 174.244 174.900 0.166 0.000 1.369 69 G CA -0.230 44.953 45.100 0.139 0.000 0.912 69 G HN 1.804 nan 8.290 nan 0.000 0.479 70 S N -1.186 114.659 115.700 0.241 0.000 2.703 70 S HA 0.961 5.431 4.470 0.000 0.000 0.273 70 S C 0.047 174.828 174.600 0.301 0.000 1.178 70 S CA 0.347 58.672 58.200 0.209 0.000 0.838 70 S CB 1.396 64.650 63.200 0.091 0.000 1.178 70 S HN 2.747 nan 8.310 nan 0.000 0.494 71 G N -0.200 108.688 108.800 0.147 0.000 2.384 71 G HA2 0.479 4.439 3.960 0.000 0.000 0.668 71 G HA3 0.479 4.439 3.960 0.000 0.000 0.668 71 G C -0.526 174.264 174.900 -0.183 0.000 1.280 71 G CA 0.335 45.392 45.100 -0.071 0.000 0.992 71 G HN 2.554 nan 8.290 nan 0.000 0.512 72 S N -1.858 113.451 115.700 -0.651 0.000 2.633 72 S HA 0.866 5.336 4.470 0.000 0.000 0.271 72 S C 1.137 175.453 174.600 -0.473 0.000 1.112 72 S CA 0.715 58.695 58.200 -0.366 0.000 0.828 72 S CB 1.108 64.245 63.200 -0.105 0.000 1.086 72 S HN 3.172 nan 8.310 nan 0.000 0.461 73 G N 1.607 110.335 108.800 -0.121 0.000 2.687 73 G HA2 -0.314 3.647 3.960 0.000 0.000 0.303 73 G HA3 -0.314 3.647 3.960 0.000 0.000 0.303 73 G C 0.822 175.734 174.900 0.020 0.000 1.209 73 G CA 1.549 46.623 45.100 -0.043 0.000 0.968 73 G HN 2.378 nan 8.290 nan 0.000 0.549 74 T N -2.360 112.149 114.554 -0.075 0.000 3.043 74 T HA 0.468 4.818 4.350 0.000 0.000 0.272 74 T C -0.210 174.486 174.700 -0.007 0.000 0.990 74 T CA 0.919 63.060 62.100 0.069 0.000 0.897 74 T CB 0.681 69.589 68.868 0.066 0.000 1.111 74 T HN 0.482 nan 8.240 nan 0.000 0.529 75 D N 1.064 121.251 120.400 -0.355 0.000 2.549 75 D HA 0.533 5.173 4.640 0.000 0.000 0.251 75 D C -1.286 174.673 176.300 -0.569 0.000 1.153 75 D CA -0.259 53.592 54.000 -0.248 0.000 0.861 75 D CB 1.608 42.329 40.800 -0.131 0.000 1.207 75 D HN 0.211 nan 8.370 nan 0.000 0.543 76 F N 0.280 120.338 119.950 0.180 0.000 2.593 76 F HA 0.519 5.046 4.527 0.000 0.000 0.320 76 F C 0.685 176.705 175.800 0.365 0.000 1.060 76 F CA -0.781 57.380 58.000 0.269 0.000 0.940 76 F CB 2.219 41.408 39.000 0.315 0.000 1.268 76 F HN 0.024 nan 8.300 nan 0.000 0.475 77 T N -0.860 113.995 114.554 0.502 0.000 2.912 77 T HA 0.658 5.008 4.350 0.000 0.000 0.299 77 T C -1.513 173.212 174.700 0.042 0.000 1.052 77 T CA -0.614 61.645 62.100 0.265 0.000 0.996 77 T CB 1.606 70.533 68.868 0.097 0.000 1.070 77 T HN 0.456 nan 8.240 nan 0.000 0.465 78 F N 2.017 121.621 119.950 -0.576 0.000 2.458 78 F HA 0.725 5.252 4.527 -0.000 0.000 0.336 78 F C -0.646 174.866 175.800 -0.479 0.000 1.114 78 F CA -0.283 57.142 58.000 -0.958 0.000 0.987 78 F CB 2.040 39.845 39.000 -1.992 0.000 1.130 78 F HN 0.788 nan 8.300 nan 0.000 0.458 79 T N 7.273 121.191 114.554 -1.060 0.000 2.886 79 T HA 0.550 4.900 4.350 0.000 0.000 0.292 79 T C -0.673 173.535 174.700 -0.820 0.000 1.012 79 T CA -0.467 61.180 62.100 -0.755 0.000 0.982 79 T CB 1.384 70.016 68.868 -0.393 0.000 1.018 79 T HN 0.426 nan 8.240 nan 0.000 0.451 80 I N 2.827 123.041 120.570 -0.593 0.000 2.355 80 I HA 0.202 4.373 4.170 0.000 0.000 0.288 80 I C 1.635 177.539 176.117 -0.356 0.000 0.999 80 I CA -0.542 60.460 61.300 -0.498 0.000 1.163 80 I CB 1.840 39.622 38.000 -0.362 0.000 1.316 80 I HN 0.810 nan 8.210 nan 0.000 0.454 81 S N 3.212 118.711 115.700 -0.335 0.000 2.356 81 S HA -0.097 4.373 4.470 0.000 0.000 0.223 81 S C 0.984 175.468 174.600 -0.193 0.000 1.032 81 S CA 0.636 58.697 58.200 -0.231 0.000 1.005 81 S CB 0.019 63.099 63.200 -0.200 0.000 0.867 81 S HN 0.570 nan 8.310 nan 0.000 0.449 82 S N 0.744 116.315 115.700 -0.215 0.000 2.746 82 S HA 0.510 4.981 4.470 0.000 0.000 0.273 82 S C -0.854 173.645 174.600 -0.169 0.000 1.172 82 S CA -0.855 57.249 58.200 -0.160 0.000 1.116 82 S CB 0.476 63.598 63.200 -0.130 0.000 1.057 82 S HN 0.461 nan 8.310 nan 0.000 0.483 83 L N 5.039 126.182 121.223 -0.134 0.000 2.540 83 L HA 0.286 4.626 4.340 0.000 0.000 0.276 83 L C 0.077 176.910 176.870 -0.062 0.000 1.212 83 L CA 1.325 56.108 54.840 -0.094 0.000 0.893 83 L CB 0.415 42.442 42.059 -0.054 0.000 1.138 83 L HN 0.682 nan 8.230 nan 0.000 0.491 84 Q N 5.687 125.468 119.800 -0.032 0.000 2.348 84 Q HA 0.351 4.691 4.340 0.000 0.000 0.271 84 Q C -1.878 174.137 176.000 0.024 0.000 1.067 84 Q CA -1.781 54.016 55.803 -0.010 0.000 0.839 84 Q CB 1.490 30.224 28.738 -0.007 0.000 1.354 84 Q HN 0.420 nan 8.270 nan 0.000 0.447 85 P HA -0.266 nan 4.420 nan 0.000 0.217 85 P C 0.841 178.162 177.300 0.036 0.000 1.151 85 P CA 1.446 64.550 63.100 0.007 0.000 0.849 85 P CB 0.201 31.892 31.700 -0.014 0.000 0.787 86 E N -0.813 119.421 120.200 0.058 0.000 2.516 86 E HA -0.138 4.212 4.350 0.000 0.000 0.199 86 E C 0.436 177.123 176.600 0.146 0.000 1.069 86 E CA 0.882 57.332 56.400 0.083 0.000 0.876 86 E CB -0.814 28.936 29.700 0.084 0.000 0.843 86 E HN 0.281 nan 8.360 nan 0.000 0.530 87 D N 1.288 121.803 120.400 0.191 0.000 2.349 87 D HA 0.025 4.665 4.640 0.000 0.000 0.224 87 D C 0.701 177.190 176.300 0.315 0.000 1.029 87 D CA -0.054 54.145 54.000 0.331 0.000 0.879 87 D CB -0.258 40.763 40.800 0.370 0.000 0.906 87 D HN 0.266 nan 8.370 nan 0.000 0.528 88 I N 0.795 121.475 120.570 0.183 0.000 2.742 88 I HA 0.238 4.409 4.170 0.000 0.000 0.287 88 I C 0.004 176.193 176.117 0.120 0.000 1.186 88 I CA 0.076 61.467 61.300 0.151 0.000 1.417 88 I CB -0.312 37.730 38.000 0.069 0.000 1.377 88 I HN 0.046 nan 8.210 nan 0.000 0.556 89 A N 4.274 127.172 122.820 0.131 0.000 2.361 89 A HA 0.616 4.936 4.320 0.000 0.000 0.297 89 A C -0.656 176.900 177.584 -0.046 0.000 1.036 89 A CA -0.609 51.409 52.037 -0.032 0.000 0.589 89 A CB 0.311 19.174 19.000 -0.228 0.000 1.418 89 A HN 0.533 nan 8.150 nan 0.000 0.539 90 T N 1.001 115.451 114.554 -0.172 0.000 2.797 90 T HA 0.643 4.993 4.350 0.000 0.000 0.279 90 T C -1.435 173.059 174.700 -0.344 0.000 0.991 90 T CA 0.244 62.250 62.100 -0.157 0.000 0.979 90 T CB 0.336 69.118 68.868 -0.144 0.000 0.943 90 T HN 0.361 nan 8.240 nan 0.000 0.444 91 Y N 1.864 122.087 120.300 -0.128 0.000 2.387 91 Y HA 0.586 5.136 4.550 0.000 0.000 0.336 91 Y C -0.478 175.372 175.900 -0.083 0.000 1.067 91 Y CA -0.959 57.118 58.100 -0.037 0.000 1.114 91 Y CB 1.127 39.553 38.460 -0.055 0.000 1.208 91 Y HN 0.571 nan 8.280 nan 0.000 0.458 92 Y N 1.060 121.541 120.300 0.302 0.000 2.477 92 Y HA 0.549 5.098 4.550 -0.000 0.000 0.347 92 Y C -0.091 175.950 175.900 0.235 0.000 0.981 92 Y CA -1.494 56.778 58.100 0.286 0.000 1.033 92 Y CB 1.446 40.045 38.460 0.231 0.000 1.245 92 Y HN 0.751 nan 8.280 nan 0.000 0.455 93 c N 1.084 119.753 118.600 0.115 0.000 2.358 93 c HA 0.871 5.441 4.570 0.000 0.000 0.354 93 c C -0.735 173.367 174.090 0.020 0.000 1.183 93 c CA -1.184 54.853 56.329 -0.487 0.000 2.150 93 c CB 0.594 42.473 42.510 -1.053 0.000 2.361 93 c HN 0.788 nan 8.230 nan 0.000 0.535 94 F N 1.394 121.155 119.950 -0.316 0.000 2.608 94 F HA 0.512 5.039 4.527 0.001 0.000 0.309 94 F C -0.964 174.627 175.800 -0.348 0.000 1.103 94 F CA -0.356 57.439 58.000 -0.342 0.000 0.954 94 F CB 1.583 40.349 39.000 -0.391 0.000 1.267 94 F HN 0.844 nan 8.300 nan 0.000 0.444 95 Q N 3.609 122.643 119.800 -1.277 0.000 2.331 95 Q HA 0.484 4.824 4.340 0.000 0.000 0.267 95 Q C -0.701 174.538 176.000 -1.268 0.000 1.006 95 Q CA -0.264 54.961 55.803 -0.963 0.000 0.818 95 Q CB 1.809 30.248 28.738 -0.498 0.000 1.276 95 Q HN 1.056 nan 8.270 nan 0.000 0.450 96 G N 2.169 110.501 108.800 -0.780 0.000 3.519 96 G HA2 0.062 4.023 3.960 0.000 0.000 0.269 96 G HA3 0.062 4.023 3.960 0.000 0.000 0.269 96 G C 0.691 175.503 174.900 -0.148 0.000 1.028 96 G CA 0.012 44.724 45.100 -0.647 0.000 0.809 96 G HN 0.604 nan 8.290 nan 0.000 0.521 97 S N 0.423 116.088 115.700 -0.060 0.000 2.406 97 S HA 0.064 4.534 4.470 0.000 0.000 0.228 97 S C 0.484 174.885 174.600 -0.331 0.000 1.020 97 S CA 0.496 58.661 58.200 -0.059 0.000 0.965 97 S CB -0.022 62.999 63.200 -0.299 0.000 0.798 97 S HN 0.470 nan 8.310 nan 0.000 0.488 98 H N -0.260 118.887 119.070 0.128 0.000 2.782 98 H HA 0.391 4.947 4.556 0.000 0.000 0.347 98 H C -0.872 174.474 175.328 0.030 0.000 1.038 98 H CA -0.751 55.326 56.048 0.049 0.000 1.255 98 H CB 1.110 30.861 29.762 -0.018 0.000 1.623 98 H HN -0.108 nan 8.280 nan 0.000 0.525 99 V N 5.352 125.274 119.914 0.014 0.000 2.686 99 V HA 0.120 4.240 4.120 0.000 0.000 0.295 99 V C -1.426 174.566 176.094 -0.170 0.000 1.055 99 V CA -1.052 61.048 62.300 -0.333 0.000 1.050 99 V CB 0.730 32.303 31.823 -0.416 0.000 0.984 99 V HN 0.639 nan 8.190 nan 0.000 0.482 100 P HA 0.261 nan 4.420 nan 0.000 0.276 100 P C -0.650 176.539 177.300 -0.185 0.000 1.230 100 P CA -0.315 62.614 63.100 -0.286 0.000 0.776 100 P CB 0.412 32.025 31.700 -0.144 0.000 0.888 101 F N 1.441 121.366 119.950 -0.042 0.000 2.538 101 F HA 0.168 4.695 4.527 0.000 0.000 0.371 101 F C 1.609 177.335 175.800 -0.123 0.000 1.087 101 F CA -0.019 57.887 58.000 -0.157 0.000 1.250 101 F CB 0.388 39.402 39.000 0.024 0.000 1.110 101 F HN 0.293 nan 8.300 nan 0.000 0.570 102 T N 0.146 114.619 114.554 -0.135 0.000 2.907 102 T HA 0.660 5.010 4.350 0.000 0.000 0.292 102 T C -0.919 173.721 174.700 -0.100 0.000 1.043 102 T CA -0.858 61.222 62.100 -0.032 0.000 1.003 102 T CB 1.695 70.562 68.868 -0.001 0.000 1.084 102 T HN 0.253 nan 8.240 nan 0.000 0.483 103 F N 0.241 120.297 119.950 0.177 0.000 2.507 103 F HA 0.695 5.222 4.527 0.001 0.000 0.327 103 F C 1.247 177.135 175.800 0.147 0.000 1.068 103 F CA -0.409 57.714 58.000 0.205 0.000 0.965 103 F CB 1.660 40.745 39.000 0.141 0.000 1.192 103 F HN 1.007 nan 8.300 nan 0.000 0.476 104 G N 0.486 109.524 108.800 0.396 0.000 2.616 104 G HA2 0.222 4.182 3.960 0.000 0.000 0.268 104 G HA3 0.222 4.182 3.960 0.000 0.000 0.268 104 G C 0.434 175.538 174.900 0.341 0.000 1.213 104 G CA -0.436 44.828 45.100 0.272 0.000 0.926 104 G HN 0.644 nan 8.290 nan 0.000 0.523 105 Q N -0.207 119.728 119.800 0.225 0.000 2.435 105 Q HA 0.214 4.555 4.340 0.000 0.000 0.207 105 Q C 0.835 176.907 176.000 0.120 0.000 0.956 105 Q CA 1.029 56.950 55.803 0.197 0.000 0.917 105 Q CB -0.343 28.470 28.738 0.124 0.000 0.997 105 Q HN 1.833 nan 8.270 nan 0.000 0.497 106 G N 0.091 108.880 108.800 -0.020 0.000 2.712 106 G HA2 -0.123 3.837 3.960 0.000 0.000 0.686 106 G HA3 -0.123 3.837 3.960 0.000 0.000 0.686 106 G C -0.967 173.818 174.900 -0.191 0.000 1.181 106 G CA -0.275 44.517 45.100 -0.513 0.000 0.762 106 G HN 0.186 nan 8.290 nan 0.000 0.641 107 T N 2.071 116.543 114.554 -0.137 0.000 2.847 107 T HA 0.486 4.836 4.350 0.000 0.000 0.291 107 T C 0.230 174.970 174.700 0.066 0.000 0.998 107 T CA -0.593 61.527 62.100 0.034 0.000 0.967 107 T CB 1.504 70.456 68.868 0.139 0.000 0.954 107 T HN 0.677 nan 8.240 nan 0.000 0.441 108 K N 3.873 124.308 120.400 0.058 0.000 2.312 108 K HA 0.440 4.760 4.320 0.000 0.000 0.287 108 K C -0.788 175.900 176.600 0.147 0.000 1.062 108 K CA -0.504 55.837 56.287 0.090 0.000 0.934 108 K CB 0.545 33.086 32.500 0.068 0.000 1.027 108 K HN 0.503 nan 8.250 nan 0.000 0.478 109 L N 4.982 126.332 121.223 0.212 0.000 2.305 109 L HA 0.293 4.634 4.340 0.000 0.000 0.284 109 L C -0.842 176.139 176.870 0.185 0.000 1.013 109 L CA -0.615 54.352 54.840 0.212 0.000 0.819 109 L CB 1.251 43.488 42.059 0.297 0.000 1.227 109 L HN 0.698 nan 8.230 nan 0.000 0.417 110 Q N 4.265 124.159 119.800 0.157 0.000 2.306 110 Q HA 0.542 4.882 4.340 0.000 0.000 0.269 110 Q C -0.809 175.270 176.000 0.131 0.000 1.053 110 Q CA -0.819 55.081 55.803 0.161 0.000 0.879 110 Q CB 2.953 31.818 28.738 0.212 0.000 1.344 110 Q HN 0.488 nan 8.270 nan 0.000 0.464 111 I N 1.172 121.807 120.570 0.108 0.000 2.412 111 I HA 0.274 4.444 4.170 0.000 0.000 0.296 111 I C 0.043 176.181 176.117 0.036 0.000 0.987 111 I CA -0.362 60.964 61.300 0.043 0.000 1.180 111 I CB 1.566 39.552 38.000 -0.024 0.000 1.340 111 I HN 0.376 nan 8.210 nan 0.000 0.455 112 T N 7.465 122.021 114.554 0.003 0.000 2.744 112 T HA 0.577 4.927 4.350 0.000 0.000 0.291 112 T C 0.233 174.804 174.700 -0.215 0.000 0.957 112 T CA -0.567 61.525 62.100 -0.012 0.000 1.002 112 T CB 0.872 69.781 68.868 0.069 0.000 0.919 112 T HN 0.656 nan 8.240 nan 0.000 0.468 113 R N 0.650 120.803 120.500 -0.579 0.000 2.922 113 R HA 0.758 5.098 4.340 0.000 0.000 0.256 113 R C -0.290 175.803 176.300 -0.346 0.000 1.138 113 R CA -1.104 54.718 56.100 -0.463 0.000 0.995 113 R CB 0.094 30.087 30.300 -0.512 0.000 1.226 113 R HN 0.488 nan 8.270 nan 0.000 0.481 114 T N -1.181 113.282 114.554 -0.151 0.000 2.918 114 T HA 0.162 4.512 4.350 0.000 0.000 0.302 114 T C 0.652 175.433 174.700 0.135 0.000 1.045 114 T CA -0.775 61.330 62.100 0.009 0.000 1.114 114 T CB 1.108 69.988 68.868 0.019 0.000 0.965 114 T HN 0.496 nan 8.240 nan 0.000 0.540 115 V N 1.575 121.631 119.914 0.236 0.000 2.814 115 V HA 0.436 4.556 4.120 0.000 0.000 0.307 115 V C 0.222 176.479 176.094 0.271 0.000 1.089 115 V CA 0.489 62.991 62.300 0.336 0.000 1.212 115 V CB -0.289 31.675 31.823 0.235 0.000 0.912 115 V HN 1.417 nan 8.190 nan 0.000 0.497 116 A N 6.075 129.100 122.820 0.342 0.000 2.437 116 A HA 0.852 5.172 4.320 0.000 0.000 0.293 116 A C -0.238 177.473 177.584 0.213 0.000 1.038 116 A CA -0.148 52.029 52.037 0.233 0.000 0.708 116 A CB 1.342 20.463 19.000 0.201 0.000 1.251 116 A HN 2.032 nan 8.150 nan 0.000 0.409 117 A N 4.022 126.917 122.820 0.125 0.000 2.371 117 A HA 0.770 5.090 4.320 0.000 0.000 0.257 117 A C -2.209 175.359 177.584 -0.027 0.000 1.089 117 A CA -1.313 50.730 52.037 0.010 0.000 0.794 117 A CB -0.165 18.859 19.000 0.040 0.000 1.029 117 A HN 0.607 nan 8.150 nan 0.000 0.488 118 P HA 0.240 nan 4.420 nan 0.000 0.277 118 P C -0.555 176.709 177.300 -0.060 0.000 1.240 118 P CA -0.226 62.850 63.100 -0.040 0.000 0.798 118 P CB 1.160 32.697 31.700 -0.271 0.000 0.979 119 S N 0.693 116.393 115.700 0.000 0.000 2.499 119 S HA 0.358 4.829 4.470 0.000 0.000 0.279 119 S C 0.106 174.565 174.600 -0.235 0.000 1.219 119 S CA -0.563 57.558 58.200 -0.132 0.000 1.062 119 S CB 0.626 63.810 63.200 -0.027 0.000 0.978 119 S HN 0.210 nan 8.310 nan 0.000 0.489 120 V N 4.260 123.909 119.914 -0.443 0.000 2.483 120 V HA 0.617 4.737 4.120 0.000 0.000 0.295 120 V C -0.906 174.791 176.094 -0.661 0.000 1.035 120 V CA -0.550 61.524 62.300 -0.376 0.000 0.896 120 V CB 0.872 32.541 31.823 -0.257 0.000 0.986 120 V HN 0.767 nan 8.190 nan 0.000 0.447 121 F N 3.834 123.725 119.950 -0.098 0.000 2.576 121 F HA 0.691 5.220 4.527 0.004 0.000 0.313 121 F C -0.263 175.346 175.800 -0.318 0.000 1.078 121 F CA -0.630 57.227 58.000 -0.239 0.000 0.921 121 F CB 2.031 40.867 39.000 -0.273 0.000 1.232 121 F HN 0.313 nan 8.300 nan 0.000 0.459 122 I N 2.116 122.532 120.570 -0.257 0.000 2.608 122 I HA 0.589 4.759 4.170 0.000 0.000 0.295 122 I C -1.810 174.069 176.117 -0.396 0.000 1.049 122 I CA -0.692 60.537 61.300 -0.119 0.000 1.063 122 I CB 1.566 39.662 38.000 0.160 0.000 1.248 122 I HN 0.442 nan 8.210 nan 0.000 0.424 123 F N 7.727 127.781 119.950 0.173 0.000 2.518 123 F HA 0.566 5.091 4.527 -0.003 0.000 0.323 123 F C -2.235 173.456 175.800 -0.180 0.000 1.129 123 F CA -2.054 55.933 58.000 -0.022 0.000 0.920 123 F CB 1.568 40.573 39.000 0.008 0.000 1.160 123 F HN 0.225 nan 8.300 nan 0.000 0.440 124 P HA 0.307 nan 4.420 nan 0.000 0.278 124 P C -2.758 174.395 177.300 -0.244 0.000 1.258 124 P CA -1.833 60.907 63.100 -0.599 0.000 0.811 124 P CB 0.562 31.668 31.700 -0.991 0.000 1.063 125 P HA 0.040 nan 4.420 nan 0.000 0.269 125 P C 0.238 177.433 177.300 -0.176 0.000 1.209 125 P CA 0.243 63.167 63.100 -0.292 0.000 0.776 125 P CB 0.141 31.505 31.700 -0.560 0.000 0.876 126 S N 0.937 116.559 115.700 -0.130 0.000 2.603 126 S HA 0.114 4.584 4.470 0.000 0.000 0.268 126 S C 0.796 175.359 174.600 -0.062 0.000 1.317 126 S CA -0.381 57.770 58.200 -0.082 0.000 1.012 126 S CB 0.533 63.688 63.200 -0.074 0.000 0.926 126 S HN 0.362 nan 8.310 nan 0.000 0.539 127 D N 1.266 121.648 120.400 -0.031 0.000 2.144 127 D HA -0.127 4.513 4.640 0.000 0.000 0.199 127 D C 2.033 178.323 176.300 -0.017 0.000 0.984 127 D CA 1.451 55.446 54.000 -0.010 0.000 0.834 127 D CB -0.118 40.684 40.800 0.003 0.000 0.955 127 D HN 0.883 nan 8.370 nan 0.000 0.465 128 E N 1.009 121.193 120.200 -0.027 0.000 2.208 128 E HA -0.201 4.149 4.350 0.000 0.000 0.193 128 E C 1.929 178.508 176.600 -0.035 0.000 0.988 128 E CA 0.622 57.006 56.400 -0.027 0.000 0.828 128 E CB -0.469 29.214 29.700 -0.028 0.000 0.763 128 E HN 0.367 nan 8.360 nan 0.000 0.478 129 Q N 0.808 120.577 119.800 -0.052 0.000 2.137 129 Q HA -0.023 4.317 4.340 0.000 0.000 0.198 129 Q C 2.479 178.445 176.000 -0.058 0.000 0.960 129 Q CA 0.472 56.238 55.803 -0.062 0.000 0.847 129 Q CB 0.041 28.725 28.738 -0.090 0.000 0.915 129 Q HN 0.307 nan 8.270 nan 0.000 0.448 130 L N 0.635 121.826 121.223 -0.055 0.000 2.042 130 L HA -0.204 4.136 4.340 0.000 0.000 0.210 130 L C 2.217 179.084 176.870 -0.006 0.000 1.076 130 L CA 1.371 56.194 54.840 -0.029 0.000 0.749 130 L CB -0.353 41.710 42.059 0.007 0.000 0.893 130 L HN 0.118 nan 8.230 nan 0.000 0.432 131 K N -0.384 120.013 120.400 -0.005 0.000 2.574 131 K HA -0.049 4.271 4.320 0.000 0.000 0.193 131 K C 1.784 178.381 176.600 -0.006 0.000 1.035 131 K CA 0.609 56.895 56.287 -0.000 0.000 0.982 131 K CB 0.001 32.501 32.500 -0.001 0.000 0.795 131 K HN 0.217 nan 8.250 nan 0.000 0.491 132 S N -0.612 115.079 115.700 -0.015 0.000 2.524 132 S HA 0.088 4.558 4.470 0.000 0.000 0.216 132 S C 1.175 175.767 174.600 -0.014 0.000 0.987 132 S CA 0.532 58.722 58.200 -0.017 0.000 0.909 132 S CB 0.836 64.020 63.200 -0.027 0.000 0.781 132 S HN 0.576 nan 8.310 nan 0.000 0.521 133 G N 1.159 109.953 108.800 -0.010 0.000 2.144 133 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 133 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 133 G C 0.066 174.960 174.900 -0.011 0.000 0.988 133 G CA 0.152 45.250 45.100 -0.003 0.000 0.659 133 G HN 0.471 nan 8.290 nan 0.000 0.522 134 T N -0.321 114.215 114.554 -0.031 0.000 2.916 134 T HA 0.789 5.139 4.350 0.000 0.000 0.305 134 T C -0.471 174.167 174.700 -0.103 0.000 1.119 134 T CA 0.293 62.362 62.100 -0.052 0.000 1.008 134 T CB 2.105 70.942 68.868 -0.052 0.000 1.129 134 T HN 1.572 nan 8.240 nan 0.000 0.480 135 A N 1.585 124.316 122.820 -0.148 0.000 2.343 135 A HA 0.772 5.092 4.320 0.000 0.000 0.308 135 A C -0.427 176.994 177.584 -0.273 0.000 1.092 135 A CA -0.688 51.172 52.037 -0.295 0.000 0.751 135 A CB 1.171 19.861 19.000 -0.516 0.000 1.203 135 A HN 0.633 nan 8.150 nan 0.000 0.452 136 S N 1.122 116.666 115.700 -0.259 0.000 2.498 136 S HA 0.548 5.018 4.470 0.000 0.000 0.317 136 S C -0.416 174.063 174.600 -0.203 0.000 1.090 136 S CA -0.459 57.620 58.200 -0.202 0.000 1.089 136 S CB 1.314 64.437 63.200 -0.129 0.000 0.997 136 S HN 0.607 nan 8.310 nan 0.000 0.470 137 V N 4.161 123.942 119.914 -0.222 0.000 2.398 137 V HA 0.505 4.625 4.120 0.000 0.000 0.286 137 V C -0.179 175.969 176.094 0.090 0.000 1.026 137 V CA -0.651 61.599 62.300 -0.084 0.000 0.868 137 V CB 1.506 33.236 31.823 -0.153 0.000 0.982 137 V HN 0.645 nan 8.190 nan 0.000 0.443 138 V N 3.716 123.855 119.914 0.374 0.000 2.581 138 V HA 0.469 4.589 4.120 0.000 0.000 0.303 138 V C -0.209 176.317 176.094 0.720 0.000 1.041 138 V CA -0.510 62.110 62.300 0.533 0.000 0.907 138 V CB 1.879 33.919 31.823 0.360 0.000 0.994 138 V HN 1.009 nan 8.190 nan 0.000 0.442 139 c N 6.601 125.575 118.600 0.622 0.000 2.369 139 c HA 0.795 5.365 4.570 0.000 0.000 0.322 139 c C -0.709 173.555 174.090 0.290 0.000 1.258 139 c CA -0.597 55.910 56.329 0.296 0.000 1.487 139 c CB 0.412 42.838 42.510 -0.140 0.000 2.165 139 c HN 0.848 nan 8.230 nan 0.000 0.483 140 L N 6.790 128.202 121.223 0.315 0.000 2.313 140 L HA 0.787 5.127 4.340 0.000 0.000 0.283 140 L C -1.306 175.727 176.870 0.271 0.000 1.013 140 L CA -0.153 54.895 54.840 0.348 0.000 0.816 140 L CB 1.378 43.741 42.059 0.506 0.000 1.236 140 L HN 0.592 nan 8.230 nan 0.000 0.419 141 L N 5.683 127.046 121.223 0.233 0.000 2.294 141 L HA 0.489 4.829 4.340 0.000 0.000 0.283 141 L C -0.027 177.079 176.870 0.394 0.000 1.015 141 L CA 0.137 55.079 54.840 0.171 0.000 0.831 141 L CB 0.968 42.994 42.059 -0.056 0.000 1.217 141 L HN 0.658 nan 8.230 nan 0.000 0.420 142 N N 3.435 122.351 118.700 0.360 0.000 2.421 142 N HA 0.221 4.961 4.740 0.000 0.000 0.285 142 N C -0.708 174.993 175.510 0.318 0.000 1.027 142 N CA -0.529 52.733 53.050 0.353 0.000 0.918 142 N CB 0.775 39.484 38.487 0.370 0.000 1.152 142 N HN 0.544 nan 8.380 nan 0.000 0.485 143 N N 2.329 121.154 118.700 0.207 0.000 2.614 143 N HA -0.221 4.519 4.740 0.000 0.000 0.276 143 N C -1.225 174.383 175.510 0.164 0.000 1.119 143 N CA 1.080 54.189 53.050 0.099 0.000 0.742 143 N CB -1.356 37.186 38.487 0.091 0.000 0.900 143 N HN 0.427 nan 8.380 nan 0.000 0.549 144 F N -1.119 118.882 119.950 0.085 0.000 2.654 144 F HA 0.867 5.394 4.527 -0.001 0.000 0.334 144 F C -0.501 175.457 175.800 0.265 0.000 1.078 144 F CA -1.436 56.586 58.000 0.037 0.000 0.986 144 F CB 1.391 40.229 39.000 -0.270 0.000 1.362 144 F HN 0.076 nan 8.300 nan 0.000 0.498 145 Y N 1.302 121.834 120.300 0.386 0.000 2.465 145 Y HA 0.443 4.992 4.550 -0.000 0.000 0.323 145 Y C -2.999 173.198 175.900 0.495 0.000 1.191 145 Y CA -1.948 56.392 58.100 0.400 0.000 1.082 145 Y CB 2.210 40.805 38.460 0.226 0.000 1.334 145 Y HN 0.553 nan 8.280 nan 0.000 0.449 146 P HA 0.144 nan 4.420 nan 0.000 0.282 146 P C 0.105 177.332 177.300 -0.122 0.000 1.286 146 P CA 0.026 62.649 63.100 -0.795 0.000 0.777 146 P CB 1.073 32.439 31.700 -0.558 0.000 1.184 147 R N -0.395 119.880 120.500 -0.374 0.000 2.120 147 R HA -0.111 4.229 4.340 0.000 0.000 0.234 147 R C 0.222 176.546 176.300 0.041 0.000 1.123 147 R CA 1.112 56.981 56.100 -0.385 0.000 0.975 147 R CB -0.356 29.468 30.300 -0.793 0.000 0.866 147 R HN 0.488 nan 8.270 nan 0.000 0.446 148 E N 0.135 120.322 120.200 -0.023 0.000 2.417 148 E HA 0.208 4.558 4.350 0.000 0.000 0.261 148 E C -0.938 175.698 176.600 0.060 0.000 1.000 148 E CA 0.569 56.964 56.400 -0.008 0.000 0.919 148 E CB 1.358 31.007 29.700 -0.085 0.000 0.955 148 E HN 0.382 nan 8.360 nan 0.000 0.455 149 A N 3.060 125.898 122.820 0.029 0.000 2.606 149 A HA 0.692 5.012 4.320 0.000 0.000 0.293 149 A C -1.259 176.294 177.584 -0.052 0.000 1.082 149 A CA -0.898 51.123 52.037 -0.027 0.000 0.685 149 A CB 1.554 20.433 19.000 -0.201 0.000 1.284 149 A HN 0.333 nan 8.150 nan 0.000 0.408 150 K N 0.720 121.075 120.400 -0.074 0.000 2.413 150 K HA 0.667 4.987 4.320 0.000 0.000 0.257 150 K C -1.834 174.711 176.600 -0.092 0.000 0.946 150 K CA -0.247 56.003 56.287 -0.063 0.000 0.823 150 K CB 1.652 34.119 32.500 -0.056 0.000 1.109 150 K HN 0.566 nan 8.250 nan 0.000 0.427 151 V N 4.998 124.865 119.914 -0.078 0.000 2.540 151 V HA 0.485 4.605 4.120 0.000 0.000 0.302 151 V C -0.848 175.182 176.094 -0.106 0.000 1.035 151 V CA -0.708 61.510 62.300 -0.137 0.000 0.873 151 V CB 1.725 33.466 31.823 -0.138 0.000 0.992 151 V HN 0.750 nan 8.190 nan 0.000 0.428 152 Q N 3.139 122.839 119.800 -0.167 0.000 2.323 152 Q HA 0.418 4.758 4.340 0.000 0.000 0.271 152 Q C -1.650 174.282 176.000 -0.113 0.000 1.048 152 Q CA -0.519 55.245 55.803 -0.065 0.000 0.792 152 Q CB 2.905 31.624 28.738 -0.032 0.000 1.280 152 Q HN 0.711 nan 8.270 nan 0.000 0.441 153 W N 2.084 123.396 121.300 0.019 0.000 2.381 153 W HA 0.423 5.082 4.660 -0.002 0.000 0.329 153 W C 0.125 176.644 176.519 0.000 0.000 1.157 153 W CA -0.399 56.964 57.345 0.030 0.000 1.240 153 W CB 1.099 30.597 29.460 0.064 0.000 1.199 153 W HN 0.090 nan 8.180 nan 0.000 0.579 154 K N 2.477 123.037 120.400 0.267 0.000 2.565 154 K HA 0.461 4.781 4.320 0.000 0.000 0.249 154 K C -1.563 175.042 176.600 0.008 0.000 0.958 154 K CA -0.936 55.402 56.287 0.085 0.000 0.806 154 K CB 1.822 34.325 32.500 0.005 0.000 1.194 154 K HN 0.234 nan 8.250 nan 0.000 0.434 155 V N 2.812 122.657 119.914 -0.115 0.000 2.384 155 V HA 0.161 4.281 4.120 0.000 0.000 0.287 155 V C 0.078 175.938 176.094 -0.391 0.000 1.020 155 V CA -0.616 61.459 62.300 -0.374 0.000 0.850 155 V CB 1.153 32.744 31.823 -0.386 0.000 0.987 155 V HN 0.793 nan 8.190 nan 0.000 0.436 156 D N 4.438 124.598 120.400 -0.398 0.000 2.737 156 D HA -0.234 4.406 4.640 0.000 0.000 0.233 156 D C 1.168 177.365 176.300 -0.172 0.000 1.155 156 D CA 1.329 55.177 54.000 -0.253 0.000 0.667 156 D CB -0.711 39.962 40.800 -0.212 0.000 1.060 156 D HN 0.946 nan 8.370 nan 0.000 0.427 157 N N -2.268 116.342 118.700 -0.150 0.000 2.936 157 N HA -0.258 4.482 4.740 0.000 0.000 0.236 157 N C -0.176 175.284 175.510 -0.083 0.000 0.930 157 N CA 1.269 54.261 53.050 -0.097 0.000 0.966 157 N CB -1.012 37.429 38.487 -0.077 0.000 1.090 157 N HN 0.522 nan 8.380 nan 0.000 0.592 158 A N 1.065 123.818 122.820 -0.110 0.000 2.320 158 A HA 0.530 4.850 4.320 0.000 0.000 0.287 158 A C 0.371 177.928 177.584 -0.046 0.000 1.181 158 A CA -0.432 51.553 52.037 -0.085 0.000 0.831 158 A CB 0.704 19.628 19.000 -0.126 0.000 1.102 158 A HN 0.334 nan 8.150 nan 0.000 0.513 159 L N 2.674 123.886 121.223 -0.018 0.000 2.462 159 L HA 0.173 4.513 4.340 0.000 0.000 0.272 159 L C 0.119 177.008 176.870 0.033 0.000 1.166 159 L CA 0.703 55.553 54.840 0.017 0.000 0.880 159 L CB 0.368 42.434 42.059 0.013 0.000 1.142 159 L HN 0.683 nan 8.230 nan 0.000 0.473 160 Q N 3.432 123.281 119.800 0.082 0.000 2.214 160 Q HA 0.689 5.029 4.340 0.000 0.000 0.251 160 Q C -0.701 175.355 176.000 0.092 0.000 0.936 160 Q CA -0.361 55.494 55.803 0.086 0.000 0.894 160 Q CB 1.829 30.644 28.738 0.128 0.000 1.252 160 Q HN 0.784 nan 8.270 nan 0.000 0.448 161 S N -2.205 113.533 115.700 0.063 0.000 2.560 161 S HA 0.585 5.055 4.470 0.000 0.000 0.283 161 S C 0.337 174.962 174.600 0.040 0.000 1.141 161 S CA -0.079 58.157 58.200 0.060 0.000 0.902 161 S CB 1.339 64.567 63.200 0.047 0.000 1.104 161 S HN 0.969 nan 8.310 nan 0.000 0.454 162 G N 2.632 111.457 108.800 0.041 0.000 2.225 162 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 162 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 162 G C 0.188 175.097 174.900 0.015 0.000 0.988 162 G CA 0.479 45.596 45.100 0.027 0.000 0.625 162 G HN 1.599 nan 8.290 nan 0.000 0.527 163 N N 0.327 119.030 118.700 0.005 0.000 2.328 163 N HA 0.415 5.156 4.740 0.000 0.000 0.247 163 N C 0.185 175.656 175.510 -0.065 0.000 1.165 163 N CA 0.586 53.619 53.050 -0.029 0.000 0.873 163 N CB 0.385 38.848 38.487 -0.040 0.000 1.125 163 N HN 0.992 nan 8.380 nan 0.000 0.513 164 S N -1.166 114.526 115.700 -0.013 0.000 2.569 164 S HA 0.609 5.079 4.470 0.000 0.000 0.280 164 S C -1.055 173.584 174.600 0.066 0.000 1.111 164 S CA -0.769 57.435 58.200 0.008 0.000 0.887 164 S CB 2.449 65.707 63.200 0.096 0.000 1.095 164 S HN 0.133 nan 8.310 nan 0.000 0.476 165 Q N 0.547 120.398 119.800 0.085 0.000 2.389 165 Q HA 0.518 4.858 4.340 0.000 0.000 0.277 165 Q C -1.345 174.729 176.000 0.123 0.000 1.082 165 Q CA -0.755 55.100 55.803 0.086 0.000 0.810 165 Q CB 2.705 31.476 28.738 0.054 0.000 1.374 165 Q HN 0.894 nan 8.270 nan 0.000 0.422 166 E N -0.073 120.194 120.200 0.111 0.000 2.336 166 E HA 0.738 5.088 4.350 0.000 0.000 0.267 166 E C -1.345 175.316 176.600 0.102 0.000 0.906 166 E CA -0.792 55.683 56.400 0.126 0.000 0.781 166 E CB 2.376 32.155 29.700 0.131 0.000 1.261 166 E HN 0.321 nan 8.360 nan 0.000 0.436 167 S N 1.065 116.834 115.700 0.114 0.000 2.549 167 S HA 0.536 5.006 4.470 0.000 0.000 0.280 167 S C -1.503 173.171 174.600 0.123 0.000 1.109 167 S CA -0.607 57.653 58.200 0.100 0.000 0.905 167 S CB 1.668 64.919 63.200 0.085 0.000 1.081 167 S HN 0.415 nan 8.310 nan 0.000 0.477 168 V N 3.809 123.791 119.914 0.112 0.000 2.588 168 V HA 0.525 4.645 4.120 0.000 0.000 0.304 168 V C 0.609 176.783 176.094 0.134 0.000 1.042 168 V CA -0.728 61.654 62.300 0.136 0.000 0.877 168 V CB 1.771 33.657 31.823 0.106 0.000 0.996 168 V HN 1.058 nan 8.190 nan 0.000 0.425 169 T N 1.472 116.114 114.554 0.146 0.000 2.802 169 T HA 0.315 4.665 4.350 0.000 0.000 0.305 169 T C 0.066 174.866 174.700 0.166 0.000 1.053 169 T CA -0.634 61.537 62.100 0.118 0.000 1.058 169 T CB 0.711 69.623 68.868 0.073 0.000 0.988 169 T HN 0.599 nan 8.240 nan 0.000 0.539 170 E N 0.806 121.064 120.200 0.097 0.000 2.392 170 E HA 0.063 4.414 4.350 0.000 0.000 0.259 170 E C 0.238 176.821 176.600 -0.029 0.000 1.108 170 E CA -0.290 56.166 56.400 0.093 0.000 0.916 170 E CB 0.515 30.242 29.700 0.046 0.000 0.989 170 E HN 0.751 nan 8.360 nan 0.000 0.432 171 Q N 1.545 121.255 119.800 -0.150 0.000 2.286 171 Q HA -0.080 4.260 4.340 0.000 0.000 0.290 171 Q C -0.579 175.258 176.000 -0.272 0.000 1.049 171 Q CA 0.116 55.588 55.803 -0.552 0.000 0.923 171 Q CB 0.411 28.839 28.738 -0.516 0.000 1.183 171 Q HN 0.333 nan 8.270 nan 0.000 0.383 172 D N 1.637 121.871 120.400 -0.276 0.000 2.493 172 D HA -0.038 4.602 4.640 0.000 0.000 0.240 172 D C 0.242 176.482 176.300 -0.101 0.000 1.142 172 D CA 0.417 54.331 54.000 -0.144 0.000 0.872 172 D CB 0.822 41.548 40.800 -0.124 0.000 1.173 172 D HN 0.529 nan 8.370 nan 0.000 0.467 173 S N 2.388 118.055 115.700 -0.054 0.000 2.515 173 S HA -0.061 4.409 4.470 0.000 0.000 0.231 173 S C 1.259 175.847 174.600 -0.020 0.000 0.987 173 S CA 0.688 58.874 58.200 -0.024 0.000 0.936 173 S CB 0.090 63.289 63.200 -0.002 0.000 0.766 173 S HN 0.476 nan 8.310 nan 0.000 0.528 174 K N 0.758 121.139 120.400 -0.032 0.000 2.273 174 K HA 0.049 4.369 4.320 0.000 0.000 0.206 174 K C 0.991 177.568 176.600 -0.039 0.000 1.072 174 K CA 1.004 57.276 56.287 -0.025 0.000 0.953 174 K CB 0.044 32.533 32.500 -0.017 0.000 1.043 174 K HN 0.258 nan 8.250 nan 0.000 0.477 175 D N -0.345 120.024 120.400 -0.052 0.000 2.369 175 D HA 0.052 4.692 4.640 0.000 0.000 0.211 175 D C -0.180 176.062 176.300 -0.096 0.000 1.077 175 D CA 0.028 53.993 54.000 -0.059 0.000 0.842 175 D CB 0.486 41.263 40.800 -0.038 0.000 0.947 175 D HN -0.090 nan 8.370 nan 0.000 0.509 176 S N -0.772 114.853 115.700 -0.124 0.000 3.521 176 S HA -0.188 4.282 4.470 0.000 0.000 0.328 176 S C 0.580 175.051 174.600 -0.214 0.000 1.165 176 S CA 1.088 59.180 58.200 -0.180 0.000 0.941 176 S CB -2.641 60.449 63.200 -0.183 0.000 0.951 176 S HN 0.853 nan 8.310 nan 0.000 0.539 177 T N -1.752 112.679 114.554 -0.205 0.000 2.922 177 T HA 0.784 5.134 4.350 0.000 0.000 0.281 177 T C -0.380 174.058 174.700 -0.436 0.000 1.005 177 T CA -0.675 61.320 62.100 -0.174 0.000 0.982 177 T CB 1.120 69.947 68.868 -0.069 0.000 1.158 177 T HN 0.156 nan 8.240 nan 0.000 0.566 178 Y N -0.933 119.156 120.300 -0.351 0.000 2.562 178 Y HA 0.681 5.231 4.550 0.000 0.000 0.343 178 Y C 0.382 175.870 175.900 -0.686 0.000 1.025 178 Y CA -0.867 56.929 58.100 -0.506 0.000 1.082 178 Y CB 2.709 40.768 38.460 -0.668 0.000 1.264 178 Y HN 0.754 nan 8.280 nan 0.000 0.478 179 S N 1.742 117.364 115.700 -0.131 0.000 2.548 179 S HA 0.729 5.199 4.470 0.000 0.000 0.286 179 S C -1.743 173.023 174.600 0.277 0.000 1.098 179 S CA -0.740 57.529 58.200 0.115 0.000 0.930 179 S CB 1.705 64.981 63.200 0.126 0.000 1.070 179 S HN 0.568 nan 8.310 nan 0.000 0.480 180 L N 2.337 123.836 121.223 0.461 0.000 2.409 180 L HA 0.825 5.165 4.340 0.000 0.000 0.262 180 L C -0.925 176.100 176.870 0.258 0.000 0.992 180 L CA -0.299 54.752 54.840 0.353 0.000 0.817 180 L CB 2.037 44.349 42.059 0.423 0.000 1.350 180 L HN 0.770 nan 8.230 nan 0.000 0.411 181 S N 1.825 117.649 115.700 0.208 0.000 2.500 181 S HA 0.724 5.194 4.470 0.000 0.000 0.301 181 S C -0.818 173.908 174.600 0.210 0.000 1.092 181 S CA -0.608 57.716 58.200 0.206 0.000 1.030 181 S CB 1.811 65.113 63.200 0.170 0.000 1.031 181 S HN 0.649 nan 8.310 nan 0.000 0.483 182 S N 1.585 117.450 115.700 0.275 0.000 2.532 182 S HA 0.698 5.168 4.470 0.000 0.000 0.299 182 S C -1.013 173.874 174.600 0.479 0.000 1.105 182 S CA -0.412 58.005 58.200 0.361 0.000 1.018 182 S CB 1.243 64.678 63.200 0.391 0.000 1.021 182 S HN 0.812 nan 8.310 nan 0.000 0.483 183 T N 5.042 119.781 114.554 0.308 0.000 2.786 183 T HA 0.436 4.786 4.350 0.000 0.000 0.283 183 T C -0.918 173.725 174.700 -0.095 0.000 0.992 183 T CA -0.382 61.801 62.100 0.138 0.000 0.954 183 T CB 0.988 69.894 68.868 0.063 0.000 0.934 183 T HN 0.541 nan 8.240 nan 0.000 0.440 184 L N 4.214 125.155 121.223 -0.469 0.000 2.264 184 L HA 0.571 4.911 4.340 0.000 0.000 0.289 184 L C -0.218 176.420 176.870 -0.387 0.000 1.044 184 L CA 0.243 54.650 54.840 -0.721 0.000 0.807 184 L CB 0.956 42.093 42.059 -1.537 0.000 1.192 184 L HN 0.556 nan 8.230 nan 0.000 0.425 185 T N 6.749 121.161 114.554 -0.237 0.000 2.770 185 T HA 0.667 5.018 4.350 0.000 0.000 0.283 185 T C -0.306 174.331 174.700 -0.104 0.000 0.988 185 T CA -0.303 61.705 62.100 -0.153 0.000 0.957 185 T CB 0.649 69.459 68.868 -0.096 0.000 0.930 185 T HN 0.456 nan 8.240 nan 0.000 0.443 186 L N 1.669 122.840 121.223 -0.086 0.000 2.303 186 L HA 0.678 5.018 4.340 0.000 0.000 0.256 186 L C 0.571 177.442 176.870 0.002 0.000 1.034 186 L CA -1.290 53.545 54.840 -0.008 0.000 0.832 186 L CB 2.108 44.209 42.059 0.069 0.000 1.403 186 L HN 0.654 nan 8.230 nan 0.000 0.419 187 S N -0.675 115.051 115.700 0.043 0.000 2.632 187 S HA 0.181 4.651 4.470 0.000 0.000 0.267 187 S C 0.791 175.437 174.600 0.076 0.000 1.276 187 S CA -0.402 57.822 58.200 0.039 0.000 0.998 187 S CB 1.403 64.628 63.200 0.041 0.000 0.953 187 S HN 0.755 nan 8.310 nan 0.000 0.547 188 K N 0.844 121.280 120.400 0.060 0.000 2.063 188 K HA -0.149 4.171 4.320 0.000 0.000 0.208 188 K C 2.163 178.839 176.600 0.126 0.000 1.048 188 K CA 1.432 57.778 56.287 0.099 0.000 0.928 188 K CB -0.951 31.585 32.500 0.060 0.000 0.713 188 K HN 0.759 nan 8.250 nan 0.000 0.442 189 A N 1.760 124.626 122.820 0.077 0.000 1.851 189 A HA -0.232 4.088 4.320 0.000 0.000 0.216 189 A C 1.704 179.318 177.584 0.051 0.000 1.195 189 A CA 2.241 54.308 52.037 0.050 0.000 0.622 189 A CB -0.965 18.053 19.000 0.031 0.000 0.831 189 A HN 0.466 nan 8.150 nan 0.000 0.444 190 D N -1.734 118.720 120.400 0.089 0.000 2.103 190 D HA -0.211 4.429 4.640 0.000 0.000 0.190 190 D C 1.739 178.159 176.300 0.200 0.000 0.997 190 D CA 1.875 55.954 54.000 0.131 0.000 0.833 190 D CB -0.532 40.382 40.800 0.190 0.000 0.961 190 D HN 0.554 nan 8.370 nan 0.000 0.447 191 Y N 1.675 122.058 120.300 0.139 0.000 2.114 191 Y HA -0.225 4.325 4.550 -0.000 0.000 0.282 191 Y C 1.604 177.613 175.900 0.183 0.000 1.165 191 Y CA 1.694 59.908 58.100 0.191 0.000 1.148 191 Y CB -0.239 38.236 38.460 0.024 0.000 0.972 191 Y HN 0.075 nan 8.280 nan 0.000 0.504 192 E N -0.313 119.879 120.200 -0.013 0.000 2.511 192 E HA -0.088 4.262 4.350 0.000 0.000 0.196 192 E C 1.336 177.838 176.600 -0.163 0.000 1.066 192 E CA 0.350 56.679 56.400 -0.119 0.000 0.871 192 E CB -0.032 29.663 29.700 -0.008 0.000 0.863 192 E HN 0.502 nan 8.360 nan 0.000 0.520 193 K N 0.185 120.422 120.400 -0.272 0.000 2.358 193 K HA 0.098 4.418 4.320 0.000 0.000 0.197 193 K C -0.032 176.148 176.600 -0.701 0.000 1.025 193 K CA 0.160 56.167 56.287 -0.467 0.000 1.104 193 K CB 0.535 32.703 32.500 -0.552 0.000 0.855 193 K HN 0.085 nan 8.250 nan 0.000 0.531 194 H N -0.749 118.288 119.070 -0.055 0.000 2.865 194 H HA 0.197 4.753 4.556 -0.000 0.000 0.372 194 H C 0.168 175.399 175.328 -0.163 0.000 1.173 194 H CA -0.577 55.386 56.048 -0.143 0.000 1.147 194 H CB 2.250 31.872 29.762 -0.234 0.000 1.805 194 H HN -0.188 nan 8.280 nan 0.000 0.553 195 K N 0.841 121.181 120.400 -0.100 0.000 2.286 195 K HA 0.190 4.510 4.320 0.000 0.000 0.203 195 K C -0.253 176.241 176.600 -0.176 0.000 1.078 195 K CA 0.362 56.600 56.287 -0.082 0.000 0.957 195 K CB 0.753 33.223 32.500 -0.051 0.000 1.018 195 K HN 0.203 nan 8.250 nan 0.000 0.484 196 V N 3.084 122.801 119.914 -0.329 0.000 2.364 196 V HA 0.249 4.369 4.120 0.000 0.000 0.272 196 V C -1.111 174.611 176.094 -0.621 0.000 1.036 196 V CA -0.535 61.549 62.300 -0.360 0.000 0.880 196 V CB 0.277 31.968 31.823 -0.219 0.000 0.991 196 V HN 0.125 nan 8.190 nan 0.000 0.460 197 Y N 2.958 122.977 120.300 -0.468 0.000 2.364 197 Y HA 0.791 5.342 4.550 0.001 0.000 0.340 197 Y C 0.318 176.068 175.900 -0.251 0.000 0.975 197 Y CA -0.440 57.431 58.100 -0.382 0.000 1.089 197 Y CB 2.164 40.242 38.460 -0.637 0.000 1.192 197 Y HN 0.754 nan 8.280 nan 0.000 0.454 198 A N 1.429 124.332 122.820 0.140 0.000 2.604 198 A HA 0.744 5.064 4.320 0.000 0.000 0.295 198 A C -1.345 176.224 177.584 -0.023 0.000 1.067 198 A CA -0.838 51.236 52.037 0.062 0.000 0.683 198 A CB 0.467 19.448 19.000 -0.032 0.000 1.281 198 A HN 0.956 nan 8.150 nan 0.000 0.407 199 c N 0.373 118.799 118.600 -0.289 0.000 2.379 199 c HA 0.845 5.415 4.570 0.000 0.000 0.323 199 c C -0.243 173.638 174.090 -0.348 0.000 1.262 199 c CA -0.670 55.296 56.329 -0.606 0.000 1.581 199 c CB 0.602 42.398 42.510 -1.189 0.000 2.221 199 c HN 0.985 nan 8.230 nan 0.000 0.497 200 E N 2.261 122.292 120.200 -0.282 0.000 2.134 200 E HA 0.589 4.939 4.350 0.000 0.000 0.278 200 E C -1.158 175.327 176.600 -0.192 0.000 0.959 200 E CA -0.367 55.920 56.400 -0.187 0.000 0.783 200 E CB 1.415 31.040 29.700 -0.124 0.000 1.095 200 E HN 0.710 nan 8.360 nan 0.000 0.399 201 V N 4.062 123.873 119.914 -0.172 0.000 2.435 201 V HA 0.339 4.460 4.120 0.000 0.000 0.290 201 V C -0.090 175.935 176.094 -0.115 0.000 1.030 201 V CA -0.568 61.633 62.300 -0.164 0.000 0.881 201 V CB 1.863 33.570 31.823 -0.194 0.000 0.983 201 V HN 0.736 nan 8.190 nan 0.000 0.445 202 T N 4.736 119.233 114.554 -0.095 0.000 2.807 202 T HA 0.579 4.929 4.350 0.000 0.000 0.279 202 T C -0.877 173.812 174.700 -0.018 0.000 0.993 202 T CA -0.315 61.751 62.100 -0.057 0.000 0.970 202 T CB 0.659 69.491 68.868 -0.060 0.000 0.950 202 T HN 0.801 nan 8.240 nan 0.000 0.441 203 H N 1.624 120.623 119.070 -0.118 0.000 3.064 203 H HA 0.183 4.740 4.556 0.001 0.000 0.352 203 H C 0.561 175.855 175.328 -0.057 0.000 1.260 203 H CA -0.446 55.534 56.048 -0.114 0.000 1.160 203 H CB 2.079 31.737 29.762 -0.174 0.000 1.879 203 H HN 0.612 nan 8.280 nan 0.000 0.544 204 Q N 2.274 121.682 119.800 -0.653 0.000 2.152 204 Q HA -0.072 4.268 4.340 0.000 0.000 0.206 204 Q C 1.626 177.614 176.000 -0.019 0.000 0.985 204 Q CA 2.480 58.095 55.803 -0.313 0.000 0.863 204 Q CB -0.425 28.083 28.738 -0.383 0.000 0.904 204 Q HN 0.779 nan 8.270 nan 0.000 0.422 205 G N -0.504 108.459 108.800 0.273 0.000 2.650 205 G HA2 0.099 4.059 3.960 0.000 0.000 0.214 205 G HA3 0.099 4.059 3.960 0.000 0.000 0.214 205 G C 0.062 175.051 174.900 0.148 0.000 1.136 205 G CA -0.133 45.123 45.100 0.260 0.000 0.789 205 G HN 0.235 nan 8.290 nan 0.000 0.536 206 L N 1.572 122.871 121.223 0.127 0.000 2.275 206 L HA 0.225 4.565 4.340 0.000 0.000 0.288 206 L C 1.759 178.642 176.870 0.021 0.000 1.046 206 L CA -0.493 54.377 54.840 0.049 0.000 0.805 206 L CB 1.935 44.009 42.059 0.025 0.000 1.193 206 L HN 0.174 nan 8.230 nan 0.000 0.426 207 S N 0.535 116.241 115.700 0.010 0.000 2.423 207 S HA -0.032 4.438 4.470 0.000 0.000 0.231 207 S C 0.721 175.316 174.600 -0.010 0.000 1.014 207 S CA 0.469 58.669 58.200 0.001 0.000 0.965 207 S CB -0.107 63.093 63.200 0.001 0.000 0.785 207 S HN 0.712 nan 8.310 nan 0.000 0.495 208 S N 0.799 116.490 115.700 -0.015 0.000 2.588 208 S HA 0.667 5.137 4.470 0.000 0.000 0.275 208 S C -3.391 171.190 174.600 -0.033 0.000 1.130 208 S CA -1.678 56.508 58.200 -0.024 0.000 0.855 208 S CB 1.318 64.504 63.200 -0.024 0.000 1.116 208 S HN 0.160 nan 8.310 nan 0.000 0.472 209 P HA 0.259 nan 4.420 nan 0.000 0.268 209 P C -0.813 176.447 177.300 -0.067 0.000 1.205 209 P CA -0.244 62.822 63.100 -0.056 0.000 0.771 209 P CB 0.558 32.223 31.700 -0.058 0.000 0.858 210 V N 3.610 123.472 119.914 -0.086 0.000 2.472 210 V HA 0.383 4.503 4.120 0.000 0.000 0.290 210 V C 0.560 176.584 176.094 -0.117 0.000 1.037 210 V CA 0.027 62.268 62.300 -0.099 0.000 0.908 210 V CB 1.672 33.425 31.823 -0.117 0.000 0.985 210 V HN 0.611 nan 8.190 nan 0.000 0.454 211 T N 4.605 119.095 114.554 -0.106 0.000 2.848 211 T HA 0.567 4.917 4.350 0.000 0.000 0.285 211 T C -0.629 174.011 174.700 -0.100 0.000 0.995 211 T CA -0.705 61.329 62.100 -0.110 0.000 0.970 211 T CB 1.537 70.353 68.868 -0.087 0.000 0.976 211 T HN 0.465 nan 8.240 nan 0.000 0.441 212 K N 1.855 122.191 120.400 -0.107 0.000 2.259 212 K HA 0.859 5.179 4.320 0.000 0.000 0.249 212 K C -0.532 176.064 176.600 -0.006 0.000 0.942 212 K CA -0.599 55.648 56.287 -0.066 0.000 0.816 212 K CB 1.768 34.210 32.500 -0.097 0.000 1.155 212 K HN 0.768 nan 8.250 nan 0.000 0.428 213 S N 0.580 116.316 115.700 0.060 0.000 2.643 213 S HA 0.842 5.312 4.470 0.000 0.000 0.270 213 S C -1.418 173.322 174.600 0.233 0.000 1.166 213 S CA -1.038 57.222 58.200 0.099 0.000 0.815 213 S CB 0.802 63.996 63.200 -0.010 0.000 1.139 213 S HN 0.509 nan 8.310 nan 0.000 0.472 214 F N -1.080 118.958 119.950 0.145 0.000 2.668 214 F HA 0.668 5.197 4.527 0.004 0.000 0.309 214 F C -1.407 174.500 175.800 0.178 0.000 1.117 214 F CA -1.066 57.021 58.000 0.145 0.000 0.951 214 F CB 1.065 40.161 39.000 0.160 0.000 1.323 214 F HN 0.656 nan 8.300 nan 0.000 0.451 215 N N 2.548 121.431 118.700 0.306 0.000 2.437 215 N HA 0.308 5.048 4.740 0.000 0.000 0.259 215 N C -0.325 175.395 175.510 0.349 0.000 0.983 215 N CA -0.921 52.246 53.050 0.195 0.000 0.937 215 N CB 1.406 39.963 38.487 0.118 0.000 1.122 215 N HN 0.546 nan 8.380 nan 0.000 0.499 216 R N 0.000 120.707 120.500 0.345 0.000 2.786 216 R HA 0.000 4.340 4.340 0.000 0.000 0.208 216 R CA 0.000 56.306 56.100 0.343 0.000 0.921 216 R CB 0.000 30.371 30.300 0.119 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535