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 2r1d_1_A DATA FIRST_RESID 35 DATA SEQUENCE GHAGTTYIFS KGGGQITYKW PPNDRPSTRA DRLAIGFSTV QKEAVLVRVD DATA SEQUENCE SSSGLGDYLE LHIHQGKIGV KFNVGTDDIA IEESNAIIND GKYHVVRFTR DATA SEQUENCE SGGNATLQVD SWPVIERYPA GRQLTIFNSQ ATIIIGGKEQ GQPFQGQLSG DATA SEQUENCE LYYNGLKVLN MAAENDANIA IVGNVRLVGE VP 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 35 G C 0.000 174.201 174.900 -1.164 0.000 0.946 35 G CA 0.000 44.662 45.100 -0.730 0.000 0.502 36 H N 0.650 119.250 119.070 -0.785 0.000 3.191 36 H HA 0.360 4.916 4.556 0.000 0.000 0.261 36 H C 0.669 175.856 175.328 -0.235 0.000 1.013 36 H CA 1.289 57.065 56.048 -0.453 0.000 1.457 36 H CB 0.790 30.474 29.762 -0.128 0.000 1.535 36 H HN 0.712 nan 8.280 nan 0.000 0.518 37 A N 3.341 126.116 122.820 -0.074 0.000 2.288 37 A HA 0.607 4.927 4.320 -0.000 0.000 0.320 37 A C 0.925 178.542 177.584 0.056 0.000 1.217 37 A CA 0.263 52.291 52.037 -0.015 0.000 0.840 37 A CB 0.932 nan 19.000 nan 0.000 1.179 37 A HN 0.924 nan 8.150 nan 0.000 0.504 38 G N 1.090 109.910 108.800 0.034 0.000 2.481 38 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.230 38 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.230 38 G C 0.102 175.023 174.900 0.034 0.000 1.210 38 G CA -0.171 44.955 45.100 0.043 0.000 0.936 38 G HN 1.279 nan 8.290 nan 0.000 0.583 39 T N 1.488 116.070 114.554 0.047 0.000 2.913 39 T HA 0.611 4.961 4.350 -0.000 0.000 0.297 39 T C 0.111 174.840 174.700 0.049 0.000 1.029 39 T CA 1.038 63.147 62.100 0.014 0.000 1.104 39 T CB 1.132 70.029 68.868 0.048 0.000 0.964 39 T HN 0.924 nan 8.240 nan 0.000 0.532 40 T N 2.210 116.725 114.554 -0.065 0.000 2.933 40 T HA 0.528 4.878 4.350 -0.000 0.000 0.305 40 T C -1.557 173.029 174.700 -0.189 0.000 1.092 40 T CA -0.564 61.529 62.100 -0.011 0.000 1.008 40 T CB 0.975 69.818 68.868 -0.041 0.000 1.102 40 T HN 0.463 nan 8.240 nan 0.000 0.469 41 Y N 0.984 121.312 120.300 0.047 0.000 2.462 41 Y HA 0.616 5.166 4.550 -0.000 0.000 0.346 41 Y C 0.035 175.957 175.900 0.037 0.000 0.976 41 Y CA -1.231 56.849 58.100 -0.033 0.000 1.044 41 Y CB 1.434 39.815 38.460 -0.131 0.000 1.230 41 Y HN 0.473 nan 8.280 nan 0.000 0.455 42 I N 3.585 124.209 120.570 0.089 0.000 2.385 42 I HA 0.294 4.464 4.170 -0.000 0.000 0.294 42 I C -1.080 175.059 176.117 0.038 0.000 0.988 42 I CA -0.552 60.834 61.300 0.145 0.000 1.265 42 I CB 0.861 38.898 38.000 0.062 0.000 1.388 42 I HN 0.380 nan 8.210 nan 0.000 0.480 43 F N 3.291 123.359 119.950 0.196 0.000 2.458 43 F HA 0.463 4.990 4.527 0.000 0.000 0.336 43 F C 0.446 176.295 175.800 0.081 0.000 1.114 43 F CA -0.242 57.859 58.000 0.168 0.000 0.987 43 F CB 1.871 41.047 39.000 0.292 0.000 1.130 43 F HN 0.345 nan 8.300 nan 0.000 0.458 44 S N 0.458 116.262 115.700 0.174 0.000 2.709 44 S HA 0.692 5.162 4.470 -0.000 0.000 0.302 44 S C -0.378 174.266 174.600 0.072 0.000 1.127 44 S CA -1.009 57.246 58.200 0.092 0.000 0.905 44 S CB 1.496 64.728 63.200 0.054 0.000 1.151 44 S HN 0.733 nan 8.310 nan 0.000 0.510 45 K N 0.063 120.487 120.400 0.041 0.000 2.408 45 K HA 0.262 4.582 4.320 -0.000 0.000 0.253 45 K C 1.364 177.986 176.600 0.037 0.000 1.083 45 K CA 1.279 57.583 56.287 0.029 0.000 1.172 45 K CB -1.880 30.632 32.500 0.019 0.000 0.760 45 K HN 1.824 nan 8.250 nan 0.000 0.492 46 G N 0.630 109.453 108.800 0.037 0.000 2.397 46 G HA2 0.332 4.292 3.960 -0.000 0.000 0.211 46 G HA3 0.332 4.292 3.960 -0.000 0.000 0.211 46 G C 1.231 176.167 174.900 0.060 0.000 1.077 46 G CA 0.920 46.043 45.100 0.039 0.000 0.649 46 G HN 2.903 nan 8.290 nan 0.000 0.511 47 G N -0.896 107.959 108.800 0.091 0.000 2.730 47 G HA2 0.549 4.509 3.960 -0.000 0.000 0.686 47 G HA3 0.549 4.509 3.960 -0.000 0.000 0.686 47 G C 0.569 175.564 174.900 0.159 0.000 1.343 47 G CA 0.701 45.892 45.100 0.151 0.000 0.826 47 G HN 2.439 nan 8.290 nan 0.000 0.582 48 G N -1.130 107.828 108.800 0.264 0.000 2.706 48 G HA2 0.887 4.847 3.960 -0.000 0.000 0.307 48 G HA3 0.887 4.847 3.960 -0.000 0.000 0.307 48 G C -0.987 174.091 174.900 0.297 0.000 1.307 48 G CA 0.671 45.892 45.100 0.202 0.000 0.790 48 G HN 1.362 nan 8.290 nan 0.000 0.503 49 Q N -0.868 119.050 119.800 0.197 0.000 2.352 49 Q HA 0.584 4.924 4.340 -0.000 0.000 0.270 49 Q C -1.996 174.050 176.000 0.076 0.000 1.006 49 Q CA -0.582 55.323 55.803 0.171 0.000 0.880 49 Q CB 2.274 31.061 28.738 0.083 0.000 1.392 49 Q HN 0.517 nan 8.270 nan 0.000 0.401 50 I N 2.565 123.178 120.570 0.071 0.000 2.436 50 I HA 0.443 4.613 4.170 -0.000 0.000 0.289 50 I C -0.757 175.347 176.117 -0.021 0.000 1.010 50 I CA -0.495 60.784 61.300 -0.036 0.000 1.098 50 I CB 2.363 40.294 38.000 -0.116 0.000 1.266 50 I HN 0.541 nan 8.210 nan 0.000 0.434 51 T N 5.233 119.770 114.554 -0.029 0.000 2.807 51 T HA 0.336 4.686 4.350 -0.000 0.000 0.279 51 T C -1.140 173.548 174.700 -0.018 0.000 0.993 51 T CA -0.402 61.682 62.100 -0.026 0.000 0.970 51 T CB 0.922 69.769 68.868 -0.035 0.000 0.950 51 T HN 0.286 nan 8.240 nan 0.000 0.441 52 Y N 2.914 123.110 120.300 -0.174 0.000 2.331 52 Y HA 0.515 5.065 4.550 -0.000 0.000 0.338 52 Y C -0.176 175.574 175.900 -0.250 0.000 0.992 52 Y CA -0.867 57.083 58.100 -0.251 0.000 1.121 52 Y CB 0.824 39.054 38.460 -0.384 0.000 1.184 52 Y HN 0.410 nan 8.280 nan 0.000 0.469 53 K N 6.857 126.727 120.400 -0.885 0.000 2.367 53 K HA 0.142 4.462 4.320 -0.000 0.000 0.263 53 K C -0.888 175.217 176.600 -0.825 0.000 1.000 53 K CA -0.659 55.261 56.287 -0.611 0.000 0.891 53 K CB 0.855 33.188 32.500 -0.279 0.000 1.117 53 K HN 0.644 nan 8.250 nan 0.000 0.443 54 W N 3.401 124.391 121.300 -0.516 0.000 2.209 54 W HA 0.016 4.676 4.660 -0.000 0.000 0.344 54 W C -1.893 174.517 176.519 -0.181 0.000 1.285 54 W CA -1.412 55.785 57.345 -0.247 0.000 1.267 54 W CB -0.216 29.232 29.460 -0.020 0.000 1.167 54 W HN 0.320 nan 8.180 nan 0.000 0.574 55 P HA -0.046 nan 4.420 nan 0.000 0.265 55 P C -1.733 175.612 177.300 0.074 0.000 1.187 55 P CA -0.295 62.843 63.100 0.063 0.000 0.766 55 P CB 0.009 31.751 31.700 0.069 0.000 0.820 56 P HA -0.221 nan 4.420 nan 0.000 0.217 56 P C 0.484 177.794 177.300 0.017 0.000 1.158 56 P CA 1.813 64.927 63.100 0.024 0.000 0.887 56 P CB -0.285 31.422 31.700 0.011 0.000 0.792 57 N N -1.536 117.175 118.700 0.017 0.000 2.398 57 N HA -0.019 4.721 4.740 -0.000 0.000 0.188 57 N C -0.180 175.331 175.510 0.002 0.000 1.122 57 N CA 0.295 53.349 53.050 0.006 0.000 0.866 57 N CB -0.126 38.365 38.487 0.007 0.000 0.970 57 N HN 0.115 nan 8.380 nan 0.000 0.462 58 D N 0.148 120.560 120.400 0.021 0.000 2.670 58 D HA 0.098 4.738 4.640 -0.000 0.000 0.255 58 D C -0.335 175.913 176.300 -0.087 0.000 1.286 58 D CA -0.165 53.843 54.000 0.014 0.000 0.830 58 D CB 0.225 41.086 40.800 0.102 0.000 1.065 58 D HN 0.072 nan 8.370 nan 0.000 0.486 59 R N 2.271 122.676 120.500 -0.158 0.000 2.351 59 R HA 0.227 4.566 4.340 -0.000 0.000 0.318 59 R C -2.130 173.909 176.300 -0.434 0.000 1.055 59 R CA -1.013 54.861 56.100 -0.375 0.000 0.968 59 R CB 0.436 30.594 30.300 -0.236 0.000 0.974 59 R HN 0.049 nan 8.270 nan 0.000 0.439 60 P HA 0.108 nan 4.420 nan 0.000 0.277 60 P C -0.863 176.201 177.300 -0.394 0.000 1.240 60 P CA -0.403 62.429 63.100 -0.448 0.000 0.798 60 P CB 1.344 32.763 31.700 -0.469 0.000 0.979 61 S N 0.470 116.026 115.700 -0.239 0.000 2.519 61 S HA 0.573 5.043 4.470 -0.000 0.000 0.309 61 S C -0.142 174.393 174.600 -0.109 0.000 1.100 61 S CA -0.464 57.633 58.200 -0.170 0.000 1.059 61 S CB 1.107 64.247 63.200 -0.100 0.000 1.008 61 S HN 0.638 nan 8.310 nan 0.000 0.478 62 T N -0.767 113.746 114.554 -0.068 0.000 2.908 62 T HA 0.733 5.083 4.350 -0.000 0.000 0.290 62 T C 0.989 175.704 174.700 0.025 0.000 1.034 62 T CA -0.874 61.208 62.100 -0.029 0.000 1.010 62 T CB 1.627 70.472 68.868 -0.038 0.000 1.068 62 T HN 0.501 nan 8.240 nan 0.000 0.481 63 R N 0.518 121.021 120.500 0.006 0.000 2.140 63 R HA 0.785 5.125 4.340 -0.000 0.000 0.213 63 R C 1.141 177.441 176.300 -0.001 0.000 1.059 63 R CA 0.849 56.956 56.100 0.012 0.000 1.000 63 R CB -0.796 29.505 30.300 0.002 0.000 0.910 63 R HN 1.289 nan 8.270 nan 0.000 0.455 64 A N 0.715 123.524 122.820 -0.019 0.000 2.435 64 A HA 0.674 4.994 4.320 -0.000 0.000 0.304 64 A C -1.890 175.663 177.584 -0.052 0.000 1.064 64 A CA -0.681 51.326 52.037 -0.050 0.000 0.727 64 A CB 1.474 20.438 19.000 -0.060 0.000 1.284 64 A HN 0.309 nan 8.150 nan 0.000 0.415 65 D N 0.657 121.014 120.400 -0.072 0.000 2.671 65 D HA 0.544 5.184 4.640 -0.000 0.000 0.232 65 D C -0.877 175.392 176.300 -0.052 0.000 1.114 65 D CA -0.285 53.693 54.000 -0.038 0.000 0.858 65 D CB 1.941 42.835 40.800 0.157 0.000 1.544 65 D HN 0.516 nan 8.370 nan 0.000 0.471 66 R N 0.981 121.475 120.500 -0.011 0.000 2.502 66 R HA 0.563 4.903 4.340 -0.000 0.000 0.300 66 R C -1.159 175.298 176.300 0.261 0.000 0.984 66 R CA -0.908 55.244 56.100 0.086 0.000 0.882 66 R CB 2.078 32.430 30.300 0.085 0.000 1.180 66 R HN 0.228 nan 8.270 nan 0.000 0.444 67 L N 2.009 123.452 121.223 0.367 0.000 2.410 67 L HA 0.854 5.194 4.340 -0.000 0.000 0.270 67 L C -1.485 175.569 176.870 0.307 0.000 0.983 67 L CA -0.300 54.804 54.840 0.441 0.000 0.822 67 L CB 2.132 44.489 42.059 0.497 0.000 1.285 67 L HN 0.799 nan 8.230 nan 0.000 0.409 68 A N 5.725 128.711 122.820 0.277 0.000 2.488 68 A HA 0.849 5.169 4.320 -0.000 0.000 0.298 68 A C -1.625 176.065 177.584 0.175 0.000 1.044 68 A CA -0.412 51.731 52.037 0.176 0.000 0.693 68 A CB 1.279 20.340 19.000 0.102 0.000 1.272 68 A HN 0.890 nan 8.150 nan 0.000 0.402 69 I N 1.320 121.974 120.570 0.140 0.000 2.743 69 I HA 0.620 4.790 4.170 -0.000 0.000 0.292 69 I C 0.164 176.374 176.117 0.154 0.000 1.343 69 I CA -0.435 60.955 61.300 0.150 0.000 1.038 69 I CB 1.976 40.043 38.000 0.111 0.000 1.311 69 I HN 0.896 nan 8.210 nan 0.000 0.426 70 G N 5.648 114.546 108.800 0.164 0.000 2.420 70 G HA2 0.590 4.550 3.960 -0.000 0.000 0.284 70 G HA3 0.590 4.550 3.960 -0.000 0.000 0.284 70 G C -1.177 173.873 174.900 0.250 0.000 1.177 70 G CA -0.260 44.873 45.100 0.055 0.000 0.841 70 G HN 0.653 nan 8.290 nan 0.000 0.527 71 F N -0.344 119.605 119.950 -0.000 0.000 2.711 71 F HA 0.822 5.348 4.527 -0.000 0.000 0.313 71 F C -0.517 175.473 175.800 0.317 0.000 1.141 71 F CA -1.263 56.890 58.000 0.255 0.000 0.941 71 F CB 1.799 40.873 39.000 0.123 0.000 1.349 71 F HN 0.771 nan 8.300 nan 0.000 0.464 72 S N 0.614 116.751 115.700 0.728 0.000 2.562 72 S HA 0.731 5.201 4.470 -0.000 0.000 0.274 72 S C -1.158 173.766 174.600 0.541 0.000 1.160 72 S CA -0.004 58.516 58.200 0.532 0.000 0.933 72 S CB 1.349 64.838 63.200 0.482 0.000 1.100 72 S HN 1.551 nan 8.310 nan 0.000 0.468 73 T N 0.027 114.821 114.554 0.400 0.000 2.770 73 T HA 0.497 4.847 4.350 -0.000 0.000 0.323 73 T C -0.363 174.433 174.700 0.160 0.000 1.683 73 T CA 0.103 62.310 62.100 0.178 0.000 1.024 73 T CB 1.084 70.000 68.868 0.080 0.000 1.557 73 T HN 1.879 nan 8.240 nan 0.000 0.494 74 V N 0.140 120.089 119.914 0.059 0.000 3.380 74 V HA 0.508 4.628 4.120 -0.000 0.000 0.307 74 V C 0.398 176.513 176.094 0.035 0.000 1.434 74 V CA -0.114 62.226 62.300 0.066 0.000 1.075 74 V CB -0.217 31.636 31.823 0.050 0.000 0.954 74 V HN 0.751 nan 8.190 nan 0.000 0.444 75 Q N 0.877 120.678 119.800 0.002 0.000 2.306 75 Q HA 0.390 4.730 4.340 -0.000 0.000 0.241 75 Q C 0.567 176.583 176.000 0.027 0.000 0.948 75 Q CA -0.161 55.636 55.803 -0.010 0.000 0.886 75 Q CB 1.696 30.397 28.738 -0.062 0.000 1.227 75 Q HN 0.383 nan 8.270 nan 0.000 0.457 76 K N 0.726 121.141 120.400 0.025 0.000 2.137 76 K HA 0.027 4.347 4.320 -0.000 0.000 0.202 76 K C -0.085 176.547 176.600 0.053 0.000 1.052 76 K CA 0.812 57.120 56.287 0.035 0.000 0.961 76 K CB 0.472 32.986 32.500 0.025 0.000 0.741 76 K HN 0.468 nan 8.250 nan 0.000 0.452 77 E N 0.218 120.444 120.200 0.045 0.000 2.224 77 E HA 0.579 4.929 4.350 -0.000 0.000 0.265 77 E C -1.173 175.448 176.600 0.036 0.000 0.878 77 E CA -0.531 55.900 56.400 0.052 0.000 0.759 77 E CB 2.130 31.854 29.700 0.041 0.000 1.164 77 E HN 0.179 nan 8.360 nan 0.000 0.414 78 A N 1.648 124.501 122.820 0.054 0.000 2.590 78 A HA 0.479 4.799 4.320 -0.000 0.000 0.294 78 A C -1.481 176.156 177.584 0.088 0.000 1.046 78 A CA -0.616 51.468 52.037 0.077 0.000 0.684 78 A CB 1.159 20.244 19.000 0.143 0.000 1.279 78 A HN 0.234 nan 8.150 nan 0.000 0.415 79 V N 3.023 122.974 119.914 0.063 0.000 2.398 79 V HA 0.391 4.511 4.120 -0.000 0.000 0.286 79 V C 0.785 176.847 176.094 -0.052 0.000 1.026 79 V CA -0.318 62.002 62.300 0.032 0.000 0.868 79 V CB 1.242 33.075 31.823 0.017 0.000 0.982 79 V HN 0.828 nan 8.190 nan 0.000 0.443 80 L N 4.472 125.599 121.223 -0.160 0.000 2.262 80 L HA 0.376 4.716 4.340 -0.000 0.000 0.197 80 L C 0.094 176.784 176.870 -0.300 0.000 1.073 80 L CA 0.732 55.349 54.840 -0.371 0.000 0.800 80 L CB 0.010 41.755 42.059 -0.523 0.000 0.987 80 L HN 0.384 nan 8.230 nan 0.000 0.470 81 V N 0.647 120.434 119.914 -0.212 0.000 2.638 81 V HA 0.471 4.591 4.120 -0.000 0.000 0.306 81 V C -0.668 175.357 176.094 -0.114 0.000 1.052 81 V CA -0.613 61.589 62.300 -0.163 0.000 0.885 81 V CB 2.490 34.218 31.823 -0.159 0.000 0.999 81 V HN 0.239 nan 8.190 nan 0.000 0.424 82 R N 2.893 123.348 120.500 -0.075 0.000 2.628 82 R HA 0.833 5.173 4.340 -0.000 0.000 0.288 82 R C -2.059 174.251 176.300 0.016 0.000 0.980 82 R CA -0.424 55.670 56.100 -0.011 0.000 0.891 82 R CB 2.270 32.578 30.300 0.012 0.000 1.188 82 R HN 0.535 nan 8.270 nan 0.000 0.450 83 V N 4.034 124.007 119.914 0.098 0.000 2.444 83 V HA 0.385 4.505 4.120 -0.000 0.000 0.294 83 V C -0.707 175.630 176.094 0.404 0.000 1.022 83 V CA -0.742 61.670 62.300 0.188 0.000 0.850 83 V CB 1.780 33.694 31.823 0.152 0.000 0.992 83 V HN 0.795 nan 8.190 nan 0.000 0.426 84 D N 2.319 122.921 120.400 0.337 0.000 2.350 84 D HA 0.464 5.104 4.640 -0.000 0.000 0.245 84 D C -0.042 176.429 176.300 0.285 0.000 1.036 84 D CA -0.102 54.103 54.000 0.342 0.000 0.848 84 D CB 2.484 43.402 40.800 0.197 0.000 1.307 84 D HN 0.631 nan 8.370 nan 0.000 0.469 85 S N 0.455 116.350 115.700 0.325 0.000 2.624 85 S HA 0.364 4.834 4.470 -0.000 0.000 0.263 85 S C 0.630 175.301 174.600 0.118 0.000 1.287 85 S CA -0.749 57.557 58.200 0.177 0.000 0.990 85 S CB 0.964 64.333 63.200 0.282 0.000 0.950 85 S HN 0.430 nan 8.310 nan 0.000 0.561 86 S N 1.442 117.177 115.700 0.059 0.000 2.598 86 S HA 0.269 4.739 4.470 -0.000 0.000 0.256 86 S C 0.229 174.862 174.600 0.055 0.000 1.350 86 S CA -0.801 57.428 58.200 0.049 0.000 0.984 86 S CB -0.352 62.860 63.200 0.021 0.000 0.930 86 S HN 0.781 nan 8.310 nan 0.000 0.577 87 S N 0.661 116.385 115.700 0.041 0.000 2.552 87 S HA 0.466 4.936 4.470 -0.000 0.000 0.289 87 S C 1.452 176.073 174.600 0.035 0.000 1.304 87 S CA 0.291 58.512 58.200 0.036 0.000 1.063 87 S CB 0.084 63.298 63.200 0.024 0.000 0.848 87 S HN 1.573 nan 8.310 nan 0.000 0.499 88 G N 1.749 110.571 108.800 0.037 0.000 2.232 88 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.226 88 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.226 88 G C -0.141 174.787 174.900 0.047 0.000 0.996 88 G CA -0.395 44.726 45.100 0.035 0.000 0.626 88 G HN 0.567 nan 8.290 nan 0.000 0.509 89 L N 0.779 122.041 121.223 0.065 0.000 2.325 89 L HA 0.648 4.988 4.340 -0.000 0.000 0.278 89 L C 1.736 178.675 176.870 0.114 0.000 1.023 89 L CA -0.214 54.680 54.840 0.089 0.000 0.811 89 L CB 1.738 43.861 42.059 0.107 0.000 1.249 89 L HN 0.111 nan 8.230 nan 0.000 0.431 90 G N 0.166 109.037 108.800 0.119 0.000 2.650 90 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.214 90 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.214 90 G C 0.237 175.281 174.900 0.239 0.000 1.136 90 G CA -0.157 45.033 45.100 0.150 0.000 0.789 90 G HN 0.600 nan 8.290 nan 0.000 0.536 91 D N 0.223 120.761 120.400 0.230 0.000 2.458 91 D HA 0.381 5.021 4.640 -0.000 0.000 0.243 91 D C -0.125 176.368 176.300 0.321 0.000 1.146 91 D CA 0.475 54.607 54.000 0.220 0.000 0.877 91 D CB 0.399 41.426 40.800 0.380 0.000 1.176 91 D HN 0.543 nan 8.370 nan 0.000 0.461 92 Y N -0.282 119.920 120.300 -0.164 0.000 2.656 92 Y HA 0.591 5.141 4.550 -0.000 0.000 0.334 92 Y C -2.223 173.467 175.900 -0.351 0.000 1.179 92 Y CA -1.607 56.410 58.100 -0.138 0.000 1.050 92 Y CB 1.019 39.485 38.460 0.010 0.000 1.308 92 Y HN 0.206 nan 8.280 nan 0.000 0.456 93 L N 2.281 123.430 121.223 -0.122 0.000 2.439 93 L HA 0.638 4.978 4.340 -0.000 0.000 0.270 93 L C -1.503 175.386 176.870 0.032 0.000 0.972 93 L CA -0.524 54.208 54.840 -0.180 0.000 0.836 93 L CB 2.082 44.057 42.059 -0.141 0.000 1.255 93 L HN 0.888 nan 8.230 nan 0.000 0.404 94 E N 4.149 124.349 120.200 0.001 0.000 2.224 94 E HA 0.467 4.817 4.350 -0.000 0.000 0.265 94 E C -1.878 174.558 176.600 -0.274 0.000 0.878 94 E CA -0.872 55.524 56.400 -0.007 0.000 0.759 94 E CB 1.841 31.672 29.700 0.218 0.000 1.164 94 E HN 0.687 nan 8.360 nan 0.000 0.414 95 L N 6.697 127.755 121.223 -0.274 0.000 2.275 95 L HA 0.444 4.784 4.340 -0.000 0.000 0.288 95 L C -0.921 175.786 176.870 -0.271 0.000 1.046 95 L CA 0.071 54.692 54.840 -0.364 0.000 0.805 95 L CB 0.617 42.508 42.059 -0.279 0.000 1.193 95 L HN 0.655 nan 8.230 nan 0.000 0.426 96 H N 3.403 122.403 119.070 -0.116 0.000 2.966 96 H HA 0.568 5.124 4.556 -0.000 0.000 0.330 96 H C -1.351 173.934 175.328 -0.072 0.000 1.292 96 H CA -1.228 54.766 56.048 -0.089 0.000 1.127 96 H CB 1.435 31.167 29.762 -0.050 0.000 1.863 96 H HN 0.478 nan 8.280 nan 0.000 0.543 97 I N 1.823 122.507 120.570 0.191 0.000 2.418 97 I HA 0.156 4.326 4.170 -0.000 0.000 0.287 97 I C -0.963 175.255 176.117 0.169 0.000 1.008 97 I CA -0.417 60.961 61.300 0.130 0.000 1.104 97 I CB 1.485 39.513 38.000 0.046 0.000 1.264 97 I HN 0.532 nan 8.210 nan 0.000 0.438 98 H N 5.990 125.089 119.070 0.048 0.000 2.529 98 H HA 0.305 4.861 4.556 0.000 0.000 0.348 98 H C -0.512 174.821 175.328 0.009 0.000 1.079 98 H CA -0.726 55.313 56.048 -0.014 0.000 1.198 98 H CB 1.225 30.948 29.762 -0.064 0.000 1.521 98 H HN 0.554 nan 8.280 nan 0.000 0.514 99 Q N 3.656 123.385 119.800 -0.119 0.000 2.416 99 Q HA -0.266 4.074 4.340 -0.000 0.000 0.319 99 Q C 0.879 176.832 176.000 -0.078 0.000 1.318 99 Q CA 1.122 56.820 55.803 -0.176 0.000 0.915 99 Q CB -1.492 27.022 28.738 -0.374 0.000 1.184 99 Q HN 1.250 nan 8.270 nan 0.000 0.444 100 G N -0.842 107.957 108.800 -0.002 0.000 2.199 100 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.254 100 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.254 100 G C 0.036 174.969 174.900 0.054 0.000 0.982 100 G CA 0.604 45.724 45.100 0.033 0.000 0.632 100 G HN 0.305 nan 8.290 nan 0.000 0.529 101 K N -0.154 120.272 120.400 0.043 0.000 2.221 101 K HA 0.703 5.023 4.320 -0.000 0.000 0.258 101 K C -0.252 176.401 176.600 0.088 0.000 0.944 101 K CA -1.017 55.311 56.287 0.069 0.000 0.823 101 K CB 2.282 34.811 32.500 0.048 0.000 1.113 101 K HN 0.163 nan 8.250 nan 0.000 0.431 102 I N 1.503 122.121 120.570 0.080 0.000 2.474 102 I HA 0.411 4.581 4.170 -0.000 0.000 0.287 102 I C 0.003 176.151 176.117 0.051 0.000 1.048 102 I CA 0.774 62.087 61.300 0.023 0.000 1.383 102 I CB 0.808 38.796 38.000 -0.020 0.000 1.412 102 I HN 0.684 nan 8.210 nan 0.000 0.531 103 G N 5.554 114.353 108.800 -0.002 0.000 2.698 103 G HA2 0.613 4.573 3.960 -0.000 0.000 0.293 103 G HA3 0.613 4.573 3.960 -0.000 0.000 0.293 103 G C -2.007 172.694 174.900 -0.331 0.000 1.437 103 G CA -0.556 44.521 45.100 -0.038 0.000 0.852 103 G HN 0.504 nan 8.290 nan 0.000 0.499 104 V N 0.498 120.260 119.914 -0.253 0.000 2.628 104 V HA 0.701 4.821 4.120 -0.000 0.000 0.306 104 V C -0.127 175.851 176.094 -0.194 0.000 1.045 104 V CA -0.855 61.199 62.300 -0.410 0.000 0.905 104 V CB 1.958 33.427 31.823 -0.590 0.000 0.997 104 V HN 0.762 nan 8.190 nan 0.000 0.436 105 K N 3.768 124.064 120.400 -0.172 0.000 2.397 105 K HA 0.729 5.049 4.320 -0.000 0.000 0.253 105 K C -1.667 174.881 176.600 -0.087 0.000 0.932 105 K CA -0.460 55.821 56.287 -0.010 0.000 0.795 105 K CB 1.998 34.621 32.500 0.206 0.000 1.159 105 K HN 0.623 nan 8.250 nan 0.000 0.424 106 F N 0.473 120.197 119.950 -0.377 0.000 2.685 106 F HA 0.584 5.111 4.527 -0.000 0.000 0.315 106 F C -1.522 173.860 175.800 -0.697 0.000 1.126 106 F CA -1.001 56.561 58.000 -0.730 0.000 0.950 106 F CB 1.582 40.296 39.000 -0.476 0.000 1.360 106 F HN 0.346 nan 8.300 nan 0.000 0.469 107 N N 0.790 119.094 118.700 -0.659 0.000 2.369 107 N HA 0.471 5.211 4.740 -0.000 0.000 0.287 107 N C -1.169 174.237 175.510 -0.174 0.000 1.067 107 N CA -0.400 52.415 53.050 -0.391 0.000 0.888 107 N CB 2.629 40.934 38.487 -0.304 0.000 1.616 107 N HN 0.996 nan 8.380 nan 0.000 0.482 108 V N 0.527 120.423 119.914 -0.030 0.000 2.909 108 V HA 0.623 4.743 4.120 -0.000 0.000 0.362 108 V C 0.920 177.047 176.094 0.054 0.000 1.356 108 V CA 0.468 62.792 62.300 0.040 0.000 1.195 108 V CB 0.114 31.999 31.823 0.104 0.000 1.256 108 V HN 0.873 nan 8.190 nan 0.000 0.567 109 G N -0.023 108.797 108.800 0.034 0.000 2.284 109 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.201 109 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.201 109 G C 0.403 175.316 174.900 0.021 0.000 0.998 109 G CA 0.479 45.603 45.100 0.040 0.000 0.651 109 G HN 0.572 nan 8.290 nan 0.000 0.489 110 T N 0.439 114.995 114.554 0.003 0.000 3.274 110 T HA 0.418 4.768 4.350 -0.000 0.000 0.186 110 T C 0.207 174.891 174.700 -0.028 0.000 0.799 110 T CA 0.700 62.796 62.100 -0.007 0.000 1.611 110 T CB 0.272 69.139 68.868 -0.002 0.000 2.155 110 T HN 0.209 nan 8.240 nan 0.000 0.427 111 D N 1.310 121.672 120.400 -0.063 0.000 2.449 111 D HA 0.376 5.016 4.640 -0.000 0.000 0.250 111 D C -1.030 175.179 176.300 -0.151 0.000 1.050 111 D CA -0.467 53.484 54.000 -0.081 0.000 1.024 111 D CB 0.764 41.516 40.800 -0.079 0.000 1.218 111 D HN 0.197 nan 8.370 nan 0.000 0.566 112 D N 0.613 120.934 120.400 -0.132 0.000 2.312 112 D HA 0.302 4.942 4.640 -0.000 0.000 0.252 112 D C -0.181 175.941 176.300 -0.297 0.000 1.150 112 D CA 0.034 53.915 54.000 -0.198 0.000 0.870 112 D CB 1.043 41.811 40.800 -0.053 0.000 1.153 112 D HN 0.132 nan 8.370 nan 0.000 0.457 113 I N 1.824 122.049 120.570 -0.575 0.000 2.362 113 I HA 0.388 4.558 4.170 -0.000 0.000 0.289 113 I C 0.126 175.988 176.117 -0.425 0.000 0.994 113 I CA -0.546 60.395 61.300 -0.598 0.000 1.158 113 I CB 1.808 39.199 38.000 -1.014 0.000 1.315 113 I HN 0.276 nan 8.210 nan 0.000 0.451 114 A N 7.440 130.164 122.820 -0.159 0.000 2.317 114 A HA 0.880 5.200 4.320 -0.000 0.000 0.327 114 A C -0.792 176.817 177.584 0.042 0.000 1.178 114 A CA -0.561 51.463 52.037 -0.021 0.000 0.817 114 A CB 0.983 20.000 19.000 0.028 0.000 1.189 114 A HN 0.747 nan 8.150 nan 0.000 0.489 115 I N 0.969 121.600 120.570 0.101 0.000 2.619 115 I HA 0.605 4.775 4.170 -0.000 0.000 0.292 115 I C -0.986 175.196 176.117 0.109 0.000 1.100 115 I CA -0.277 61.095 61.300 0.121 0.000 1.043 115 I CB 1.767 39.881 38.000 0.191 0.000 1.239 115 I HN 0.837 nan 8.210 nan 0.000 0.420 116 E N 5.069 125.328 120.200 0.099 0.000 2.321 116 E HA 0.207 4.557 4.350 -0.000 0.000 0.278 116 E C -1.648 175.009 176.600 0.096 0.000 0.902 116 E CA -0.698 55.760 56.400 0.098 0.000 0.758 116 E CB 1.990 31.751 29.700 0.101 0.000 1.213 116 E HN 0.580 nan 8.360 nan 0.000 0.426 117 E N 1.788 122.055 120.200 0.111 0.000 1.996 117 E HA 0.173 4.523 4.350 -0.000 0.000 0.280 117 E C -0.640 176.016 176.600 0.093 0.000 1.092 117 E CA 0.241 56.716 56.400 0.126 0.000 0.862 117 E CB 0.660 30.479 29.700 0.198 0.000 1.066 117 E HN 0.355 nan 8.360 nan 0.000 0.396 118 S N 3.970 119.705 115.700 0.058 0.000 2.556 118 S HA 0.083 4.553 4.470 -0.000 0.000 0.216 118 S C 0.775 175.373 174.600 -0.002 0.000 0.970 118 S CA -0.245 57.971 58.200 0.028 0.000 0.912 118 S CB 0.073 63.286 63.200 0.021 0.000 0.790 118 S HN 0.558 nan 8.310 nan 0.000 0.504 119 N N 1.812 120.502 118.700 -0.017 0.000 2.353 119 N HA 0.236 4.976 4.740 -0.000 0.000 0.185 119 N C 0.054 175.477 175.510 -0.145 0.000 1.098 119 N CA 0.228 53.230 53.050 -0.080 0.000 0.872 119 N CB 0.630 39.054 38.487 -0.103 0.000 0.970 119 N HN 0.282 nan 8.380 nan 0.000 0.467 120 A N 0.865 123.619 122.820 -0.109 0.000 2.509 120 A HA 0.362 4.682 4.320 -0.000 0.000 0.282 120 A C -0.399 177.192 177.584 0.010 0.000 1.054 120 A CA -0.597 51.348 52.037 -0.154 0.000 0.820 120 A CB 0.769 19.445 19.000 -0.539 0.000 1.333 120 A HN 0.110 nan 8.150 nan 0.000 0.409 121 I N 2.108 122.685 120.570 0.011 0.000 2.845 121 I HA -0.009 4.161 4.170 -0.000 0.000 0.296 121 I C 0.818 176.997 176.117 0.102 0.000 1.216 121 I CA 0.730 62.065 61.300 0.058 0.000 1.438 121 I CB 0.708 38.734 38.000 0.043 0.000 1.342 121 I HN 0.744 nan 8.210 nan 0.000 0.577 122 I N 5.686 126.328 120.570 0.120 0.000 4.442 122 I HA 0.045 4.215 4.170 -0.000 0.000 0.331 122 I C 0.525 176.805 176.117 0.271 0.000 1.364 122 I CA -0.037 61.316 61.300 0.087 0.000 1.207 122 I CB 0.015 38.091 38.000 0.127 0.000 1.298 122 I HN 0.652 nan 8.210 nan 0.000 0.463 123 N N 0.102 118.937 118.700 0.225 0.000 2.758 123 N HA 0.007 4.747 4.740 -0.000 0.000 0.293 123 N C 0.040 175.663 175.510 0.189 0.000 1.273 123 N CA -0.125 53.061 53.050 0.226 0.000 1.022 123 N CB -0.259 38.315 38.487 0.145 0.000 1.334 123 N HN 0.259 nan 8.380 nan 0.000 0.519 124 D N -1.691 118.848 120.400 0.232 0.000 2.368 124 D HA 0.160 4.800 4.640 -0.000 0.000 0.218 124 D C 1.188 177.588 176.300 0.168 0.000 1.112 124 D CA 0.009 54.120 54.000 0.185 0.000 0.834 124 D CB -0.409 40.514 40.800 0.204 0.000 0.953 124 D HN 0.315 nan 8.370 nan 0.000 0.505 125 G N 0.484 109.396 108.800 0.187 0.000 2.168 125 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.263 125 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.263 125 G C 0.272 175.248 174.900 0.126 0.000 0.977 125 G CA 0.503 45.696 45.100 0.156 0.000 0.659 125 G HN 0.461 nan 8.290 nan 0.000 0.533 126 K N -0.832 119.620 120.400 0.087 0.000 2.132 126 K HA 0.490 4.810 4.320 -0.000 0.000 0.241 126 K C -0.116 176.306 176.600 -0.296 0.000 1.000 126 K CA -1.012 55.233 56.287 -0.070 0.000 0.911 126 K CB 1.176 33.613 32.500 -0.104 0.000 1.093 126 K HN 0.108 nan 8.250 nan 0.000 0.460 127 Y N 2.084 122.101 120.300 -0.471 0.000 2.425 127 Y HA 0.015 4.565 4.550 -0.000 0.000 0.331 127 Y C -0.363 174.951 175.900 -0.976 0.000 1.157 127 Y CA 0.614 58.342 58.100 -0.621 0.000 1.372 127 Y CB 0.391 38.541 38.460 -0.517 0.000 1.253 127 Y HN 0.397 nan 8.280 nan 0.000 0.536 128 H N 4.090 122.366 119.070 -1.323 0.000 2.930 128 H HA 0.486 5.042 4.556 -0.000 0.000 0.371 128 H C -1.283 173.252 175.328 -1.321 0.000 1.169 128 H CA -0.800 54.503 56.048 -1.243 0.000 1.157 128 H CB 1.660 30.730 29.762 -1.155 0.000 1.789 128 H HN 0.462 nan 8.280 nan 0.000 0.547 129 V N 2.255 121.754 119.914 -0.692 0.000 2.513 129 V HA 0.312 4.432 4.120 -0.000 0.000 0.299 129 V C -0.031 175.970 176.094 -0.155 0.000 1.035 129 V CA -0.802 61.271 62.300 -0.379 0.000 0.889 129 V CB 2.151 33.823 31.823 -0.252 0.000 0.988 129 V HN 0.451 nan 8.190 nan 0.000 0.440 130 V N 6.427 126.358 119.914 0.029 0.000 2.487 130 V HA 0.625 4.745 4.120 -0.000 0.000 0.298 130 V C -0.404 175.741 176.094 0.085 0.000 1.028 130 V CA -0.533 61.821 62.300 0.089 0.000 0.860 130 V CB 1.719 33.663 31.823 0.202 0.000 0.991 130 V HN 0.943 nan 8.190 nan 0.000 0.427 131 R N 5.828 126.369 120.500 0.069 0.000 2.437 131 R HA 0.512 4.852 4.340 -0.000 0.000 0.310 131 R C -1.495 174.890 176.300 0.141 0.000 0.955 131 R CA -0.410 55.740 56.100 0.083 0.000 0.851 131 R CB 2.245 32.552 30.300 0.012 0.000 1.161 131 R HN 0.681 nan 8.270 nan 0.000 0.446 132 F N 1.287 121.241 119.950 0.008 0.000 2.495 132 F HA 0.469 4.996 4.527 -0.000 0.000 0.327 132 F C -0.724 175.064 175.800 -0.020 0.000 1.103 132 F CA -0.284 57.712 58.000 -0.007 0.000 0.949 132 F CB 2.251 41.251 39.000 0.001 0.000 1.142 132 F HN 0.258 nan 8.300 nan 0.000 0.457 133 T N 6.472 120.469 114.554 -0.927 0.000 2.861 133 T HA 0.468 4.818 4.350 -0.000 0.000 0.287 133 T C -1.278 172.718 174.700 -1.174 0.000 1.003 133 T CA -0.673 60.970 62.100 -0.761 0.000 0.977 133 T CB 1.352 69.983 68.868 -0.396 0.000 0.996 133 T HN 0.723 nan 8.240 nan 0.000 0.448 134 R N 1.690 121.726 120.500 -0.773 0.000 2.686 134 R HA 0.681 5.021 4.340 -0.000 0.000 0.286 134 R C -1.390 174.731 176.300 -0.297 0.000 0.969 134 R CA -0.533 55.209 56.100 -0.598 0.000 0.898 134 R CB 1.558 31.518 30.300 -0.567 0.000 1.183 134 R HN 0.596 nan 8.270 nan 0.000 0.456 135 S N 2.842 118.418 115.700 -0.206 0.000 2.571 135 S HA 0.469 4.939 4.470 -0.000 0.000 0.238 135 S C 0.198 174.781 174.600 -0.028 0.000 1.153 135 S CA 0.425 58.567 58.200 -0.096 0.000 1.141 135 S CB 0.637 63.792 63.200 -0.076 0.000 1.133 135 S HN 1.115 nan 8.310 nan 0.000 0.464 136 G N 4.208 113.005 108.800 -0.006 0.000 2.591 136 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.298 136 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.298 136 G C 0.962 175.918 174.900 0.092 0.000 1.195 136 G CA 0.373 45.499 45.100 0.044 0.000 0.989 136 G HN 1.597 nan 8.290 nan 0.000 0.551 137 G N 0.501 109.382 108.800 0.136 0.000 2.777 137 G HA2 0.267 4.227 3.960 -0.000 0.000 0.211 137 G HA3 0.267 4.227 3.960 -0.000 0.000 0.211 137 G C 0.654 175.703 174.900 0.250 0.000 1.149 137 G CA 0.921 46.156 45.100 0.225 0.000 0.785 137 G HN 0.696 nan 8.290 nan 0.000 0.536 138 N N 0.862 119.640 118.700 0.130 0.000 2.483 138 N HA 0.602 5.342 4.740 -0.000 0.000 0.269 138 N C -0.202 175.262 175.510 -0.077 0.000 1.209 138 N CA 0.214 53.267 53.050 0.005 0.000 0.969 138 N CB 1.664 40.140 38.487 -0.019 0.000 1.173 138 N HN 0.216 nan 8.380 nan 0.000 0.475 139 A N -0.466 122.236 122.820 -0.196 0.000 2.606 139 A HA 0.723 5.043 4.320 -0.000 0.000 0.293 139 A C -0.529 176.880 177.584 -0.292 0.000 1.082 139 A CA -0.661 51.217 52.037 -0.265 0.000 0.685 139 A CB 1.163 20.158 19.000 -0.007 0.000 1.284 139 A HN 0.670 nan 8.150 nan 0.000 0.408 140 T N -1.370 112.984 114.554 -0.333 0.000 2.901 140 T HA 0.789 5.139 4.350 -0.000 0.000 0.293 140 T C -1.149 173.478 174.700 -0.122 0.000 1.084 140 T CA -0.653 61.333 62.100 -0.190 0.000 1.008 140 T CB 1.475 70.250 68.868 -0.155 0.000 1.170 140 T HN 1.612 nan 8.240 nan 0.000 0.509 141 L N 0.625 121.850 121.223 0.002 0.000 2.513 141 L HA 0.667 5.007 4.340 -0.000 0.000 0.261 141 L C -1.251 175.660 176.870 0.068 0.000 0.945 141 L CA -0.249 54.647 54.840 0.093 0.000 0.848 141 L CB 2.274 44.433 42.059 0.167 0.000 1.334 141 L HN 1.025 nan 8.230 nan 0.000 0.407 142 Q N 2.872 122.709 119.800 0.061 0.000 2.345 142 Q HA 0.776 5.116 4.340 -0.000 0.000 0.275 142 Q C -2.124 173.877 176.000 0.001 0.000 1.063 142 Q CA -0.728 55.097 55.803 0.038 0.000 0.819 142 Q CB 2.736 31.478 28.738 0.006 0.000 1.356 142 Q HN 0.547 nan 8.270 nan 0.000 0.418 143 V N 3.843 123.724 119.914 -0.055 0.000 2.680 143 V HA 0.277 4.397 4.120 -0.000 0.000 0.309 143 V C 0.071 175.863 176.094 -0.504 0.000 1.052 143 V CA -0.316 61.843 62.300 -0.234 0.000 0.908 143 V CB 1.735 33.411 31.823 -0.244 0.000 1.001 143 V HN 1.073 nan 8.190 nan 0.000 0.431 144 D N 3.289 123.385 120.400 -0.508 0.000 4.078 144 D HA -0.265 4.375 4.640 -0.000 0.000 0.196 144 D C 0.938 177.032 176.300 -0.343 0.000 0.717 144 D CA 2.341 56.047 54.000 -0.491 0.000 0.950 144 D CB -0.841 39.526 40.800 -0.721 0.000 0.423 144 D HN 0.909 nan 8.370 nan 0.000 0.373 145 S N -1.170 114.309 115.700 -0.368 0.000 2.740 145 S HA 0.314 4.784 4.470 -0.000 0.000 0.244 145 S C -0.390 174.241 174.600 0.052 0.000 1.101 145 S CA -0.915 57.211 58.200 -0.123 0.000 1.123 145 S CB 0.062 63.236 63.200 -0.044 0.000 1.012 145 S HN 0.347 nan 8.310 nan 0.000 0.491 146 W N 2.415 123.722 121.300 0.012 0.000 2.183 146 W HA 0.444 5.105 4.660 0.001 0.000 0.348 146 W C -2.560 173.966 176.519 0.011 0.000 1.257 146 W CA -2.831 54.520 57.345 0.011 0.000 1.324 146 W CB -1.012 28.454 29.460 0.009 0.000 1.144 146 W HN 0.104 nan 8.180 nan 0.000 0.622 147 P HA -0.076 nan 4.420 nan 0.000 0.263 147 P C -0.151 177.226 177.300 0.128 0.000 1.168 147 P CA 0.221 63.405 63.100 0.140 0.000 0.759 147 P CB 0.179 31.939 31.700 0.100 0.000 0.782 148 V N 5.192 125.157 119.914 0.084 0.000 2.585 148 V HA 0.002 4.122 4.120 -0.000 0.000 0.296 148 V C 0.783 176.912 176.094 0.059 0.000 1.035 148 V CA 0.213 62.550 62.300 0.061 0.000 1.084 148 V CB -0.114 31.728 31.823 0.032 0.000 0.953 148 V HN 0.342 nan 8.190 nan 0.000 0.483 149 I N 4.628 125.232 120.570 0.057 0.000 2.353 149 I HA 0.444 4.614 4.170 -0.000 0.000 0.293 149 I C 0.348 176.469 176.117 0.008 0.000 0.992 149 I CA -0.182 61.147 61.300 0.049 0.000 1.268 149 I CB 1.041 39.083 38.000 0.070 0.000 1.387 149 I HN 0.701 nan 8.210 nan 0.000 0.478 150 E N 5.021 125.218 120.200 -0.004 0.000 2.183 150 E HA 0.572 4.922 4.350 -0.000 0.000 0.271 150 E C -0.671 175.849 176.600 -0.133 0.000 0.919 150 E CA -0.963 55.375 56.400 -0.103 0.000 0.781 150 E CB 2.783 32.470 29.700 -0.021 0.000 1.140 150 E HN 0.312 nan 8.360 nan 0.000 0.402 151 R N 2.382 122.706 120.500 -0.293 0.000 2.476 151 R HA 0.310 4.650 4.340 -0.000 0.000 0.305 151 R C -1.973 174.076 176.300 -0.419 0.000 0.965 151 R CA -0.428 55.554 56.100 -0.198 0.000 0.867 151 R CB 0.598 30.872 30.300 -0.043 0.000 1.176 151 R HN 0.513 nan 8.270 nan 0.000 0.447 152 Y N 5.052 125.379 120.300 0.044 0.000 2.526 152 Y HA 0.363 4.912 4.550 -0.000 0.000 0.328 152 Y C -1.850 174.065 175.900 0.025 0.000 0.995 152 Y CA -2.441 55.681 58.100 0.037 0.000 1.304 152 Y CB 1.571 40.046 38.460 0.024 0.000 1.096 152 Y HN 0.563 nan 8.280 nan 0.000 0.499 153 P HA -0.040 nan 4.420 nan 0.000 0.256 153 P C 0.640 177.988 177.300 0.080 0.000 1.173 153 P CA 0.438 63.576 63.100 0.064 0.000 0.768 153 P CB 1.058 32.774 31.700 0.026 0.000 0.758 154 A N 4.263 127.120 122.820 0.060 0.000 1.978 154 A HA 0.004 4.324 4.320 -0.000 0.000 0.220 154 A C 1.367 178.971 177.584 0.033 0.000 1.170 154 A CA 1.573 53.639 52.037 0.047 0.000 0.636 154 A CB -0.996 18.024 19.000 0.034 0.000 0.810 154 A HN 0.600 nan 8.150 nan 0.000 0.448 155 G N -1.359 107.456 108.800 0.025 0.000 2.372 155 G HA2 0.504 4.464 3.960 -0.000 0.000 0.283 155 G HA3 0.504 4.464 3.960 -0.000 0.000 0.283 155 G C 0.116 175.031 174.900 0.025 0.000 1.177 155 G CA 0.119 45.230 45.100 0.018 0.000 0.842 155 G HN 0.796 nan 8.290 nan 0.000 0.503 156 R N 2.094 122.610 120.500 0.026 0.000 2.449 156 R HA 0.393 4.733 4.340 -0.000 0.000 0.296 156 R C 0.220 176.538 176.300 0.030 0.000 1.047 156 R CA -0.155 55.964 56.100 0.033 0.000 1.018 156 R CB -0.143 30.174 30.300 0.028 0.000 0.962 156 R HN 0.706 nan 8.270 nan 0.000 0.428 157 Q N 1.634 121.458 119.800 0.041 0.000 2.248 157 Q HA 0.477 4.817 4.340 -0.000 0.000 0.263 157 Q C 0.068 176.098 176.000 0.049 0.000 1.007 157 Q CA -0.956 54.870 55.803 0.040 0.000 0.877 157 Q CB 1.594 30.361 28.738 0.049 0.000 1.315 157 Q HN 0.618 nan 8.270 nan 0.000 0.454 158 L N 0.184 121.436 121.223 0.048 0.000 2.473 158 L HA 0.041 4.381 4.340 -0.000 0.000 0.265 158 L C 1.371 178.285 176.870 0.073 0.000 1.243 158 L CA 0.390 55.263 54.840 0.054 0.000 0.822 158 L CB 0.138 42.228 42.059 0.052 0.000 1.101 158 L HN 0.693 nan 8.230 nan 0.000 0.507 159 T N 0.287 114.882 114.554 0.067 0.000 2.990 159 T HA 0.322 4.672 4.350 -0.000 0.000 0.249 159 T C 0.313 175.059 174.700 0.077 0.000 1.039 159 T CA 0.144 62.285 62.100 0.067 0.000 1.036 159 T CB 0.286 69.182 68.868 0.047 0.000 0.994 159 T HN 0.123 nan 8.240 nan 0.000 0.489 160 I N 1.989 122.614 120.570 0.093 0.000 2.378 160 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 160 I C -0.939 175.302 176.117 0.207 0.000 0.992 160 I CA -1.206 60.161 61.300 0.112 0.000 1.154 160 I CB 1.160 39.205 38.000 0.074 0.000 1.315 160 I HN 0.072 nan 8.210 nan 0.000 0.448 161 F N 6.799 126.756 119.950 0.012 0.000 2.405 161 F HA 0.344 4.871 4.527 0.000 0.000 0.358 161 F C 0.203 176.000 175.800 -0.004 0.000 1.151 161 F CA -1.296 56.718 58.000 0.024 0.000 1.161 161 F CB -0.166 38.858 39.000 0.039 0.000 1.245 161 F HN 0.439 nan 8.300 nan 0.000 0.545 162 N N 3.112 121.977 118.700 0.275 0.000 2.458 162 N HA 0.162 4.902 4.740 -0.000 0.000 0.270 162 N C 0.176 175.629 175.510 -0.094 0.000 1.102 162 N CA 0.108 53.187 53.050 0.049 0.000 0.967 162 N CB 0.837 39.374 38.487 0.084 0.000 1.078 162 N HN 0.609 nan 8.380 nan 0.000 0.471 163 S N 0.979 116.562 115.700 -0.195 0.000 3.608 163 S HA -0.231 4.239 4.470 -0.000 0.000 0.382 163 S C -0.424 174.001 174.600 -0.292 0.000 0.945 163 S CA 0.088 58.160 58.200 -0.214 0.000 1.256 163 S CB -1.231 61.913 63.200 -0.094 0.000 0.913 163 S HN 0.590 nan 8.310 nan 0.000 0.518 164 Q N 0.876 120.339 119.800 -0.561 0.000 2.289 164 Q HA 0.439 4.779 4.340 -0.000 0.000 0.273 164 Q C 1.149 176.920 176.000 -0.382 0.000 1.029 164 Q CA 0.595 56.009 55.803 -0.648 0.000 0.896 164 Q CB 0.836 28.927 28.738 -1.078 0.000 1.182 164 Q HN 0.633 nan 8.270 nan 0.000 0.385 165 A N 2.608 125.474 122.820 0.078 0.000 2.026 165 A HA 0.159 4.479 4.320 -0.000 0.000 0.201 165 A C 0.493 178.340 177.584 0.438 0.000 1.318 165 A CA 0.808 52.998 52.037 0.255 0.000 0.857 165 A CB 0.739 19.809 19.000 0.115 0.000 0.939 165 A HN 0.700 nan 8.150 nan 0.000 0.476 166 T N -1.917 112.877 114.554 0.400 0.000 2.923 166 T HA 0.675 5.025 4.350 -0.000 0.000 0.311 166 T C -1.039 173.779 174.700 0.197 0.000 1.183 166 T CA -0.398 61.831 62.100 0.215 0.000 1.020 166 T CB 1.200 70.123 68.868 0.092 0.000 1.165 166 T HN 0.159 nan 8.240 nan 0.000 0.482 167 I N 2.637 123.228 120.570 0.035 0.000 2.330 167 I HA 0.455 4.625 4.170 -0.000 0.000 0.289 167 I C -0.575 175.521 176.117 -0.034 0.000 1.001 167 I CA -0.887 60.386 61.300 -0.045 0.000 1.193 167 I CB 1.198 39.091 38.000 -0.177 0.000 1.345 167 I HN 0.550 nan 8.210 nan 0.000 0.461 168 I N 7.420 127.973 120.570 -0.029 0.000 2.354 168 I HA 0.431 4.600 4.170 -0.000 0.000 0.292 168 I C -0.415 175.670 176.117 -0.054 0.000 0.989 168 I CA -0.341 60.943 61.300 -0.026 0.000 1.188 168 I CB 1.512 39.507 38.000 -0.008 0.000 1.342 168 I HN 0.407 nan 8.210 nan 0.000 0.457 169 I N 5.399 125.942 120.570 -0.045 0.000 2.436 169 I HA 0.577 4.747 4.170 -0.000 0.000 0.289 169 I C 0.762 176.839 176.117 -0.067 0.000 1.010 169 I CA -0.086 61.161 61.300 -0.088 0.000 1.098 169 I CB 1.770 39.741 38.000 -0.049 0.000 1.266 169 I HN 0.841 nan 8.210 nan 0.000 0.434 170 G N 3.368 112.017 108.800 -0.251 0.000 2.336 170 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.194 170 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.194 170 G C 1.015 175.875 174.900 -0.068 0.000 0.999 170 G CA -0.176 44.765 45.100 -0.264 0.000 0.669 170 G HN 1.355 nan 8.290 nan 0.000 0.482 171 G N 0.543 109.312 108.800 -0.050 0.000 2.196 171 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.268 171 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.268 171 G C 1.194 176.102 174.900 0.013 0.000 0.975 171 G CA 2.023 47.116 45.100 -0.012 0.000 0.648 171 G HN 1.482 nan 8.290 nan 0.000 0.538 172 K N 0.520 120.942 120.400 0.037 0.000 2.020 172 K HA -0.090 4.230 4.320 -0.000 0.000 0.212 172 K C 2.118 178.730 176.600 0.020 0.000 1.050 172 K CA 2.261 58.575 56.287 0.044 0.000 0.929 172 K CB -0.406 32.136 32.500 0.070 0.000 0.714 172 K HN 0.544 nan 8.250 nan 0.000 0.443 173 E N -0.026 120.182 120.200 0.013 0.000 2.021 173 E HA -0.257 4.093 4.350 -0.000 0.000 0.200 173 E C 1.737 178.329 176.600 -0.013 0.000 1.015 173 E CA 1.874 58.273 56.400 -0.001 0.000 0.824 173 E CB -0.088 29.610 29.700 -0.003 0.000 0.762 173 E HN 0.351 nan 8.360 nan 0.000 0.454 174 Q N -0.752 119.035 119.800 -0.020 0.000 2.615 174 Q HA -0.005 4.335 4.340 -0.000 0.000 0.220 174 Q C 1.074 177.053 176.000 -0.034 0.000 0.981 174 Q CA 0.935 56.716 55.803 -0.036 0.000 0.939 174 Q CB -0.291 28.421 28.738 -0.043 0.000 0.982 174 Q HN 0.544 nan 8.270 nan 0.000 0.550 175 G N -0.225 108.563 108.800 -0.020 0.000 2.189 175 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.267 175 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.267 175 G C -0.013 174.878 174.900 -0.015 0.000 0.975 175 G CA 0.311 45.400 45.100 -0.018 0.000 0.644 175 G HN 0.462 nan 8.290 nan 0.000 0.537 176 Q N 0.786 120.579 119.800 -0.012 0.000 2.788 176 Q HA 0.332 4.672 4.340 -0.000 0.000 0.261 176 Q C -2.693 173.319 176.000 0.020 0.000 1.029 176 Q CA -1.857 53.944 55.803 -0.004 0.000 0.848 176 Q CB 2.315 31.041 28.738 -0.018 0.000 1.185 176 Q HN 0.340 nan 8.270 nan 0.000 0.482 177 P HA -0.001 nan 4.420 nan 0.000 0.276 177 P C -0.712 176.629 177.300 0.069 0.000 1.230 177 P CA -0.269 62.864 63.100 0.056 0.000 0.776 177 P CB 0.551 32.286 31.700 0.058 0.000 0.888 178 F N 3.294 123.190 119.950 -0.089 0.000 2.484 178 F HA 0.182 4.708 4.527 -0.000 0.000 0.360 178 F C 0.379 176.172 175.800 -0.010 0.000 1.101 178 F CA 0.441 58.367 58.000 -0.123 0.000 1.251 178 F CB 0.765 39.562 39.000 -0.338 0.000 1.132 178 F HN 0.280 nan 8.300 nan 0.000 0.570 179 Q N 4.350 123.701 119.800 -0.748 0.000 2.325 179 Q HA 0.630 4.970 4.340 -0.000 0.000 0.270 179 Q C -0.136 175.407 176.000 -0.762 0.000 1.020 179 Q CA -0.440 55.087 55.803 -0.461 0.000 0.785 179 Q CB 1.903 30.507 28.738 -0.223 0.000 1.259 179 Q HN 1.062 nan 8.270 nan 0.000 0.452 180 G N 1.809 110.465 108.800 -0.239 0.000 2.291 180 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.249 180 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.249 180 G C -1.609 173.594 174.900 0.505 0.000 1.340 180 G CA -0.879 44.251 45.100 0.050 0.000 1.017 180 G HN 0.433 nan 8.290 nan 0.000 0.470 181 Q N -0.428 119.706 119.800 0.555 0.000 2.309 181 Q HA 0.764 5.104 4.340 -0.000 0.000 0.264 181 Q C -0.721 175.592 176.000 0.521 0.000 1.008 181 Q CA -0.637 55.400 55.803 0.390 0.000 0.853 181 Q CB 2.345 30.952 28.738 -0.218 0.000 1.314 181 Q HN 0.467 nan 8.270 nan 0.000 0.448 182 L N 1.314 122.787 121.223 0.415 0.000 2.381 182 L HA 0.711 5.051 4.340 -0.000 0.000 0.268 182 L C -0.621 176.473 176.870 0.373 0.000 0.997 182 L CA -0.639 54.403 54.840 0.337 0.000 0.818 182 L CB 2.139 44.301 42.059 0.172 0.000 1.310 182 L HN 0.772 nan 8.230 nan 0.000 0.416 183 S N -0.591 115.352 115.700 0.405 0.000 2.565 183 S HA 0.667 5.137 4.470 -0.000 0.000 0.269 183 S C 0.091 174.859 174.600 0.281 0.000 1.153 183 S CA -0.138 58.276 58.200 0.356 0.000 0.835 183 S CB 1.764 65.234 63.200 0.450 0.000 1.122 183 S HN 1.178 nan 8.310 nan 0.000 0.462 184 G N 0.412 109.343 108.800 0.218 0.000 2.366 184 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.299 184 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.299 184 G C -0.269 174.745 174.900 0.189 0.000 1.020 184 G CA 0.249 45.460 45.100 0.185 0.000 1.026 184 G HN 1.419 nan 8.290 nan 0.000 0.512 185 L N 0.740 122.067 121.223 0.174 0.000 2.418 185 L HA 0.674 5.014 4.340 -0.000 0.000 0.274 185 L C -0.169 176.814 176.870 0.189 0.000 1.135 185 L CA -1.297 53.638 54.840 0.157 0.000 0.870 185 L CB 0.218 42.336 42.059 0.098 0.000 1.154 185 L HN 0.297 nan 8.230 nan 0.000 0.462 186 Y N 5.940 126.298 120.300 0.096 0.000 2.338 186 Y HA 0.448 4.998 4.550 0.000 0.000 0.333 186 Y C -1.785 174.217 175.900 0.170 0.000 0.968 186 Y CA -0.862 57.295 58.100 0.095 0.000 1.123 186 Y CB 1.257 39.756 38.460 0.065 0.000 1.165 186 Y HN 0.633 nan 8.280 nan 0.000 0.452 187 Y N 7.153 127.263 120.300 -0.317 0.000 2.373 187 Y HA 0.325 4.875 4.550 -0.000 0.000 0.327 187 Y C -0.427 175.312 175.900 -0.267 0.000 1.036 187 Y CA -1.304 56.727 58.100 -0.116 0.000 1.265 187 Y CB 0.437 38.885 38.460 -0.021 0.000 1.108 187 Y HN 0.848 nan 8.280 nan 0.000 0.471 188 N N 4.269 122.632 118.700 -0.562 0.000 2.727 188 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 188 N C 0.951 176.253 175.510 -0.346 0.000 1.048 188 N CA 1.876 54.673 53.050 -0.422 0.000 0.714 188 N CB -1.158 36.980 38.487 -0.581 0.000 0.959 188 N HN 1.388 nan 8.380 nan 0.000 0.544 189 G N -1.757 106.671 108.800 -0.620 0.000 2.345 189 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 189 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 189 G C 0.014 174.623 174.900 -0.486 0.000 1.058 189 G CA 0.124 44.988 45.100 -0.393 0.000 0.632 189 G HN 0.354 nan 8.290 nan 0.000 0.508 190 L N 2.031 122.974 121.223 -0.466 0.000 2.325 190 L HA 0.317 4.657 4.340 -0.000 0.000 0.284 190 L C 0.460 177.125 176.870 -0.342 0.000 1.089 190 L CA -0.211 54.422 54.840 -0.344 0.000 0.836 190 L CB 0.774 42.638 42.059 -0.325 0.000 1.184 190 L HN 0.121 nan 8.230 nan 0.000 0.444 191 K N 3.499 123.769 120.400 -0.217 0.000 2.111 191 K HA 0.110 4.430 4.320 -0.000 0.000 0.249 191 K C 1.029 177.576 176.600 -0.088 0.000 1.157 191 K CA -0.299 55.935 56.287 -0.088 0.000 1.048 191 K CB 0.721 33.225 32.500 0.008 0.000 1.498 191 K HN 0.472 nan 8.250 nan 0.000 0.344 192 V N 2.043 121.887 119.914 -0.117 0.000 2.407 192 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 192 V C 2.085 178.155 176.094 -0.041 0.000 1.055 192 V CA 1.543 63.751 62.300 -0.153 0.000 1.049 192 V CB -0.527 31.180 31.823 -0.194 0.000 0.662 192 V HN 0.678 nan 8.190 nan 0.000 0.455 193 L N 0.333 121.583 121.223 0.045 0.000 2.093 193 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 193 L C 2.427 179.408 176.870 0.185 0.000 1.085 193 L CA 1.451 56.388 54.840 0.161 0.000 0.755 193 L CB -0.769 41.439 42.059 0.249 0.000 0.904 193 L HN 0.402 nan 8.230 nan 0.000 0.435 194 N N 0.017 118.777 118.700 0.100 0.000 2.188 194 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 194 N C 1.844 177.386 175.510 0.054 0.000 1.018 194 N CA 1.267 54.360 53.050 0.072 0.000 0.858 194 N CB -0.266 38.247 38.487 0.043 0.000 0.989 194 N HN 0.268 nan 8.380 nan 0.000 0.426 195 M N 0.522 120.134 119.600 0.019 0.000 2.080 195 M HA -0.128 4.352 4.480 -0.000 0.000 0.260 195 M C 2.165 178.490 176.300 0.042 0.000 1.068 195 M CA 1.725 57.028 55.300 0.006 0.000 1.109 195 M CB -0.297 32.270 32.600 -0.056 0.000 1.342 195 M HN 0.216 nan 8.290 nan 0.000 0.405 196 A N 0.252 123.107 122.820 0.059 0.000 1.908 196 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 196 A C 2.317 179.990 177.584 0.147 0.000 1.181 196 A CA 2.088 54.172 52.037 0.078 0.000 0.627 196 A CB -1.107 17.901 19.000 0.012 0.000 0.818 196 A HN 0.544 nan 8.150 nan 0.000 0.445 197 A N -0.547 122.391 122.820 0.196 0.000 2.019 197 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 197 A C 1.697 179.319 177.584 0.064 0.000 1.164 197 A CA 1.603 53.718 52.037 0.129 0.000 0.644 197 A CB -0.383 18.657 19.000 0.067 0.000 0.805 197 A HN 0.637 nan 8.150 nan 0.000 0.449 198 E N 0.396 120.628 120.200 0.054 0.000 2.437 198 E HA 0.042 4.392 4.350 -0.000 0.000 0.189 198 E C -0.628 175.991 176.600 0.032 0.000 1.054 198 E CA -0.304 56.116 56.400 0.034 0.000 0.874 198 E CB -0.016 29.699 29.700 0.026 0.000 1.011 198 E HN 0.530 nan 8.360 nan 0.000 0.474 199 N N 2.910 121.634 118.700 0.041 0.000 2.642 199 N HA -0.192 4.548 4.740 -0.000 0.000 0.269 199 N C -0.796 174.730 175.510 0.026 0.000 1.073 199 N CA 0.826 53.895 53.050 0.032 0.000 0.748 199 N CB -0.948 37.553 38.487 0.023 0.000 0.894 199 N HN 0.378 nan 8.380 nan 0.000 0.548 200 D N -0.017 120.403 120.400 0.033 0.000 2.389 200 D HA 0.260 4.900 4.640 -0.000 0.000 0.247 200 D C 1.106 177.422 176.300 0.026 0.000 1.128 200 D CA 0.341 54.364 54.000 0.038 0.000 0.884 200 D CB 1.043 41.880 40.800 0.061 0.000 1.194 200 D HN 0.368 nan 8.370 nan 0.000 0.441 201 A N 4.462 127.291 122.820 0.016 0.000 2.070 201 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 201 A C 1.473 179.040 177.584 -0.030 0.000 1.159 201 A CA 0.839 52.874 52.037 -0.004 0.000 0.656 201 A CB -0.167 18.830 19.000 -0.004 0.000 0.800 201 A HN 0.634 nan 8.150 nan 0.000 0.453 202 N N -0.564 118.114 118.700 -0.036 0.000 2.314 202 N HA 0.218 4.958 4.740 -0.000 0.000 0.200 202 N C -0.343 175.079 175.510 -0.146 0.000 1.135 202 N CA 0.295 53.255 53.050 -0.149 0.000 0.835 202 N CB 0.379 38.691 38.487 -0.292 0.000 0.989 202 N HN 0.454 nan 8.380 nan 0.000 0.478 203 I N 0.538 121.088 120.570 -0.033 0.000 2.493 203 I HA 0.456 4.626 4.170 -0.000 0.000 0.298 203 I C -0.532 175.565 176.117 -0.033 0.000 0.998 203 I CA -0.808 60.484 61.300 -0.013 0.000 1.137 203 I CB 1.891 39.912 38.000 0.035 0.000 1.310 203 I HN -0.131 nan 8.210 nan 0.000 0.445 204 A N 7.480 130.275 122.820 -0.042 0.000 2.359 204 A HA 0.790 5.110 4.320 -0.000 0.000 0.303 204 A C -0.980 176.577 177.584 -0.045 0.000 1.066 204 A CA -0.395 51.619 52.037 -0.039 0.000 0.730 204 A CB 0.871 19.848 19.000 -0.039 0.000 1.211 204 A HN 0.603 nan 8.150 nan 0.000 0.439 205 I N 2.355 122.896 120.570 -0.047 0.000 2.404 205 I HA 0.567 4.737 4.170 -0.000 0.000 0.293 205 I C -0.628 175.465 176.117 -0.040 0.000 0.992 205 I CA -0.736 60.524 61.300 -0.067 0.000 1.149 205 I CB 1.940 39.886 38.000 -0.089 0.000 1.315 205 I HN 0.348 nan 8.210 nan 0.000 0.446 206 V N 4.827 124.723 119.914 -0.030 0.000 2.925 206 V HA 0.876 4.996 4.120 -0.000 0.000 0.311 206 V C 0.411 176.505 176.094 -0.001 0.000 1.104 206 V CA 0.017 62.310 62.300 -0.011 0.000 0.954 206 V CB 1.645 33.468 31.823 -0.000 0.000 1.022 206 V HN 1.071 nan 8.190 nan 0.000 0.427 207 G N 3.574 112.376 108.800 0.003 0.000 2.642 207 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.231 207 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.231 207 G C -0.031 174.869 174.900 0.001 0.000 1.338 207 G CA 0.177 45.286 45.100 0.015 0.000 0.883 207 G HN 0.931 nan 8.290 nan 0.000 0.570 208 N N 0.524 119.236 118.700 0.019 0.000 2.971 208 N HA 0.374 5.114 4.740 -0.000 0.000 0.294 208 N C -0.266 175.216 175.510 -0.047 0.000 1.210 208 N CA 0.353 53.405 53.050 0.004 0.000 1.157 208 N CB -0.323 38.182 38.487 0.030 0.000 1.450 208 N HN 0.727 nan 8.380 nan 0.000 0.527 209 V N 3.077 122.919 119.914 -0.121 0.000 2.531 209 V HA 0.533 4.653 4.120 -0.000 0.000 0.301 209 V C -0.093 175.938 176.094 -0.106 0.000 1.034 209 V CA -0.856 61.264 62.300 -0.301 0.000 0.865 209 V CB 1.799 33.357 31.823 -0.441 0.000 0.995 209 V HN 0.328 nan 8.190 nan 0.000 0.424 210 R N 3.291 123.768 120.500 -0.038 0.000 2.628 210 R HA 0.612 4.952 4.340 -0.000 0.000 0.288 210 R C -1.328 174.959 176.300 -0.021 0.000 0.980 210 R CA -0.964 55.146 56.100 0.016 0.000 0.891 210 R CB 2.388 32.672 30.300 -0.027 0.000 1.188 210 R HN 0.561 nan 8.270 nan 0.000 0.450 211 L N 2.976 124.116 121.223 -0.138 0.000 2.360 211 L HA 0.188 4.528 4.340 -0.000 0.000 0.276 211 L C -0.562 176.118 176.870 -0.315 0.000 1.121 211 L CA -0.004 54.527 54.840 -0.515 0.000 0.845 211 L CB 1.191 43.026 42.059 -0.372 0.000 1.143 211 L HN 0.378 nan 8.230 nan 0.000 0.452 212 V N 6.505 126.211 119.914 -0.347 0.000 2.508 212 V HA 0.383 4.503 4.120 -0.000 0.000 0.281 212 V C 1.253 177.247 176.094 -0.166 0.000 1.041 212 V CA 0.100 62.283 62.300 -0.196 0.000 1.016 212 V CB 0.385 32.111 31.823 -0.162 0.000 0.984 212 V HN 0.996 nan 8.190 nan 0.000 0.478 213 G N 4.239 112.972 108.800 -0.112 0.000 2.631 213 G HA2 0.257 4.217 3.960 -0.000 0.000 0.271 213 G HA3 0.257 4.217 3.960 -0.000 0.000 0.271 213 G C -0.126 174.731 174.900 -0.071 0.000 1.302 213 G CA -0.440 44.609 45.100 -0.085 0.000 1.002 213 G HN 0.724 nan 8.290 nan 0.000 0.519 214 E N -1.700 118.467 120.200 -0.054 0.000 2.280 214 E HA 0.354 4.704 4.350 -0.000 0.000 0.264 214 E C -0.164 176.415 176.600 -0.035 0.000 1.064 214 E CA -0.759 55.615 56.400 -0.043 0.000 0.900 214 E CB 1.798 31.477 29.700 -0.035 0.000 1.123 214 E HN 0.125 nan 8.360 nan 0.000 0.418 215 V N 3.055 122.951 119.914 -0.031 0.000 2.843 215 V HA 0.018 4.138 4.120 -0.000 0.000 0.305 215 V C -1.486 174.595 176.094 -0.022 0.000 1.065 215 V CA -0.992 61.292 62.300 -0.026 0.000 1.116 215 V CB -0.222 31.585 31.823 -0.025 0.000 0.968 215 V HN 0.711 nan 8.190 nan 0.000 0.487 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 216 P CB 0.000 31.691 31.700 -0.015 0.000 0.726