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_F 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 IVGNVRLV 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 0.000 174.151 174.900 -1.249 0.000 0.946 35 G CA 0.000 44.725 45.100 -0.626 0.000 0.502 36 H N 0.345 119.007 119.070 -0.680 0.000 2.899 36 H HA 0.527 5.083 4.556 -0.001 0.000 0.303 36 H C 0.453 175.627 175.328 -0.257 0.000 1.042 36 H CA 1.011 56.803 56.048 -0.427 0.000 1.479 36 H CB 1.286 31.019 29.762 -0.048 0.000 1.493 36 H HN 0.740 nan 8.280 nan 0.000 0.534 37 A N 2.926 125.700 122.820 -0.076 0.000 2.350 37 A HA 0.644 4.963 4.320 -0.000 0.000 0.324 37 A C 0.752 178.361 177.584 0.042 0.000 1.118 37 A CA 0.129 52.149 52.037 -0.028 0.000 0.783 37 A CB 1.178 20.145 19.000 -0.056 0.000 1.236 37 A HN 0.930 nan 8.150 nan 0.000 0.457 38 G N 0.606 109.419 108.800 0.022 0.000 2.553 38 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.242 38 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.242 38 G C 0.146 175.055 174.900 0.015 0.000 1.277 38 G CA -0.132 44.985 45.100 0.028 0.000 0.910 38 G HN 1.529 nan 8.290 nan 0.000 0.576 39 T N 1.758 116.324 114.554 0.020 0.000 2.829 39 T HA 0.492 4.841 4.350 -0.000 0.000 0.293 39 T C 0.285 174.966 174.700 -0.032 0.000 0.970 39 T CA 1.229 63.310 62.100 -0.032 0.000 1.168 39 T CB 0.433 69.314 68.868 0.023 0.000 0.911 39 T HN 0.829 nan 8.240 nan 0.000 0.535 40 T N 3.841 118.292 114.554 -0.171 0.000 2.841 40 T HA 0.449 4.798 4.350 -0.000 0.000 0.285 40 T C -0.977 173.550 174.700 -0.288 0.000 0.991 40 T CA -0.523 61.495 62.100 -0.137 0.000 0.966 40 T CB 0.667 69.451 68.868 -0.141 0.000 0.962 40 T HN 0.432 nan 8.240 nan 0.000 0.438 41 Y N 1.845 122.163 120.300 0.031 0.000 2.360 41 Y HA 0.600 5.149 4.550 -0.000 0.000 0.337 41 Y C 0.331 176.262 175.900 0.052 0.000 1.039 41 Y CA -1.131 56.961 58.100 -0.014 0.000 1.109 41 Y CB 1.188 39.617 38.460 -0.050 0.000 1.201 41 Y HN 0.484 nan 8.280 nan 0.000 0.458 42 I N 4.176 124.800 120.570 0.091 0.000 2.336 42 I HA 0.243 4.412 4.170 -0.000 0.000 0.292 42 I C -1.131 174.987 176.117 0.003 0.000 0.991 42 I CA -0.537 60.843 61.300 0.132 0.000 1.227 42 I CB 0.739 38.774 38.000 0.058 0.000 1.366 42 I HN 0.393 nan 8.210 nan 0.000 0.466 43 F N 4.457 124.520 119.950 0.188 0.000 2.385 43 F HA 0.398 4.925 4.527 -0.000 0.000 0.360 43 F C 0.614 176.446 175.800 0.053 0.000 1.122 43 F CA -0.143 57.947 58.000 0.150 0.000 1.090 43 F CB 1.272 40.435 39.000 0.273 0.000 1.150 43 F HN 0.375 nan 8.300 nan 0.000 0.472 44 S N 0.625 116.410 115.700 0.141 0.000 2.798 44 S HA 0.730 5.200 4.470 -0.000 0.000 0.312 44 S C -0.009 174.629 174.600 0.063 0.000 1.122 44 S CA -1.171 57.075 58.200 0.077 0.000 0.949 44 S CB 0.764 63.989 63.200 0.042 0.000 1.235 44 S HN 0.657 nan 8.310 nan 0.000 0.552 45 K N 0.039 120.460 120.400 0.034 0.000 2.472 45 K HA 0.353 4.673 4.320 -0.000 0.000 0.269 45 K C 1.309 177.928 176.600 0.031 0.000 1.056 45 K CA 0.789 57.090 56.287 0.024 0.000 1.158 45 K CB -1.835 30.674 32.500 0.015 0.000 0.821 45 K HN 1.907 nan 8.250 nan 0.000 0.486 46 G N 0.602 109.421 108.800 0.033 0.000 2.213 46 G HA2 0.303 4.263 3.960 -0.000 0.000 0.226 46 G HA3 0.303 4.263 3.960 -0.000 0.000 0.226 46 G C 1.305 176.236 174.900 0.053 0.000 0.992 46 G CA 0.769 45.889 45.100 0.034 0.000 0.632 46 G HN 2.795 nan 8.290 nan 0.000 0.511 47 G N -1.204 107.646 108.800 0.083 0.000 2.814 47 G HA2 0.532 4.491 3.960 -0.000 0.000 0.677 47 G HA3 0.532 4.491 3.960 -0.000 0.000 0.677 47 G C 0.594 175.588 174.900 0.155 0.000 1.429 47 G CA 0.722 45.905 45.100 0.138 0.000 0.868 47 G HN 2.378 nan 8.290 nan 0.000 0.553 48 G N -1.113 107.846 108.800 0.265 0.000 2.645 48 G HA2 0.820 4.780 3.960 -0.000 0.000 0.292 48 G HA3 0.820 4.780 3.960 -0.000 0.000 0.292 48 G C -1.163 173.911 174.900 0.289 0.000 1.415 48 G CA 0.097 45.319 45.100 0.203 0.000 0.785 48 G HN 0.899 nan 8.290 nan 0.000 0.483 49 Q N -0.685 119.222 119.800 0.178 0.000 2.352 49 Q HA 0.422 4.762 4.340 -0.000 0.000 0.270 49 Q C -1.419 174.613 176.000 0.054 0.000 1.006 49 Q CA -0.551 55.346 55.803 0.157 0.000 0.880 49 Q CB 2.900 31.682 28.738 0.072 0.000 1.392 49 Q HN 0.501 nan 8.270 nan 0.000 0.401 50 I N 1.755 122.357 120.570 0.053 0.000 2.378 50 I HA 0.455 4.625 4.170 -0.000 0.000 0.291 50 I C -0.513 175.588 176.117 -0.027 0.000 0.992 50 I CA -0.463 60.808 61.300 -0.048 0.000 1.154 50 I CB 2.108 40.034 38.000 -0.123 0.000 1.315 50 I HN 0.442 nan 8.210 nan 0.000 0.448 51 T N 5.145 119.675 114.554 -0.041 0.000 2.812 51 T HA 0.303 4.652 4.350 -0.000 0.000 0.282 51 T C -1.038 173.629 174.700 -0.055 0.000 0.990 51 T CA -0.439 61.635 62.100 -0.044 0.000 0.960 51 T CB 0.952 69.790 68.868 -0.050 0.000 0.948 51 T HN 0.291 nan 8.240 nan 0.000 0.438 52 Y N 3.201 123.380 120.300 -0.202 0.000 2.328 52 Y HA 0.517 5.067 4.550 -0.001 0.000 0.337 52 Y C 0.047 175.747 175.900 -0.333 0.000 1.008 52 Y CA -0.747 57.171 58.100 -0.304 0.000 1.129 52 Y CB 0.760 38.954 38.460 -0.444 0.000 1.185 52 Y HN 0.373 nan 8.280 nan 0.000 0.476 53 K N 7.671 127.502 120.400 -0.949 0.000 2.507 53 K HA 0.151 4.470 4.320 -0.000 0.000 0.253 53 K C -0.982 175.191 176.600 -0.712 0.000 0.969 53 K CA -0.543 55.396 56.287 -0.581 0.000 0.908 53 K CB 0.602 32.935 32.500 -0.280 0.000 1.127 53 K HN 0.711 nan 8.250 nan 0.000 0.437 54 W N 3.930 124.988 121.300 -0.403 0.000 2.231 54 W HA 0.037 4.697 4.660 -0.001 0.000 0.341 54 W C -1.939 174.493 176.519 -0.145 0.000 1.298 54 W CA -1.432 55.799 57.345 -0.191 0.000 1.266 54 W CB -0.148 29.314 29.460 0.003 0.000 1.172 54 W HN 0.360 nan 8.180 nan 0.000 0.568 55 P HA -0.079 nan 4.420 nan 0.000 0.262 55 P C -1.473 175.881 177.300 0.089 0.000 1.182 55 P CA -0.260 62.884 63.100 0.073 0.000 0.761 55 P CB 0.049 31.792 31.700 0.072 0.000 0.795 56 P HA -0.302 nan 4.420 nan 0.000 0.221 56 P C 0.684 177.997 177.300 0.021 0.000 1.160 56 P CA 1.991 65.110 63.100 0.032 0.000 0.933 56 P CB -0.381 31.329 31.700 0.018 0.000 0.793 57 N N -0.929 117.784 118.700 0.021 0.000 2.512 57 N HA -0.076 4.663 4.740 -0.000 0.000 0.183 57 N C 0.816 176.329 175.510 0.006 0.000 1.073 57 N CA 0.772 53.827 53.050 0.009 0.000 0.911 57 N CB -0.340 38.154 38.487 0.011 0.000 0.964 57 N HN 0.285 nan 8.380 nan 0.000 0.447 58 D N 0.206 120.626 120.400 0.033 0.000 2.402 58 D HA 0.060 4.700 4.640 -0.000 0.000 0.216 58 D C -0.176 176.073 176.300 -0.085 0.000 1.128 58 D CA -0.028 53.991 54.000 0.032 0.000 0.833 58 D CB 0.411 41.299 40.800 0.146 0.000 0.971 58 D HN 0.220 nan 8.370 nan 0.000 0.503 59 R N 2.545 122.963 120.500 -0.137 0.000 2.421 59 R HA 0.148 4.488 4.340 -0.000 0.000 0.305 59 R C -2.211 173.808 176.300 -0.469 0.000 1.039 59 R CA -0.899 54.979 56.100 -0.370 0.000 1.003 59 R CB 0.117 30.292 30.300 -0.209 0.000 0.959 59 R HN 0.022 nan 8.270 nan 0.000 0.427 60 P HA 0.140 nan 4.420 nan 0.000 0.277 60 P C -0.833 176.198 177.300 -0.449 0.000 1.240 60 P CA -0.428 62.351 63.100 -0.535 0.000 0.798 60 P CB 1.280 32.614 31.700 -0.609 0.000 0.979 61 S N 0.203 115.733 115.700 -0.283 0.000 2.521 61 S HA 0.700 5.169 4.470 -0.000 0.000 0.295 61 S C -0.495 174.019 174.600 -0.144 0.000 1.098 61 S CA -0.444 57.633 58.200 -0.206 0.000 0.999 61 S CB 1.439 64.566 63.200 -0.122 0.000 1.034 61 S HN 0.674 nan 8.310 nan 0.000 0.483 62 T N -0.253 114.248 114.554 -0.089 0.000 2.933 62 T HA 0.502 4.851 4.350 -0.000 0.000 0.305 62 T C 0.246 174.951 174.700 0.008 0.000 1.092 62 T CA -1.023 61.047 62.100 -0.050 0.000 1.008 62 T CB 1.577 70.403 68.868 -0.070 0.000 1.102 62 T HN 0.444 nan 8.240 nan 0.000 0.469 63 R N 0.609 121.101 120.500 -0.014 0.000 2.276 63 R HA 0.500 4.840 4.340 -0.000 0.000 0.196 63 R C 0.649 176.926 176.300 -0.039 0.000 0.961 63 R CA 0.330 56.422 56.100 -0.014 0.000 1.024 63 R CB 0.346 30.636 30.300 -0.017 0.000 0.940 63 R HN 0.808 nan 8.270 nan 0.000 0.480 64 A N 0.991 123.784 122.820 -0.046 0.000 2.486 64 A HA 0.485 4.805 4.320 -0.000 0.000 0.300 64 A C -1.693 175.850 177.584 -0.067 0.000 1.048 64 A CA -0.903 51.089 52.037 -0.077 0.000 0.696 64 A CB 1.672 20.628 19.000 -0.073 0.000 1.278 64 A HN -0.048 nan 8.150 nan 0.000 0.405 65 D N 0.262 120.614 120.400 -0.080 0.000 2.738 65 D HA 0.696 5.336 4.640 -0.000 0.000 0.237 65 D C -0.022 176.260 176.300 -0.029 0.000 1.123 65 D CA -0.193 53.792 54.000 -0.026 0.000 0.856 65 D CB 1.957 42.865 40.800 0.180 0.000 1.552 65 D HN 0.852 nan 8.370 nan 0.000 0.480 66 R N 0.805 121.316 120.500 0.018 0.000 2.439 66 R HA 0.650 4.990 4.340 -0.000 0.000 0.310 66 R C -1.409 175.086 176.300 0.326 0.000 0.955 66 R CA -0.849 55.332 56.100 0.136 0.000 0.853 66 R CB 1.070 31.468 30.300 0.162 0.000 1.171 66 R HN 0.401 nan 8.270 nan 0.000 0.449 67 L N 1.517 122.999 121.223 0.432 0.000 2.381 67 L HA 0.951 5.291 4.340 -0.000 0.000 0.274 67 L C -0.365 176.720 176.870 0.359 0.000 0.988 67 L CA -0.591 54.541 54.840 0.486 0.000 0.824 67 L CB 2.233 44.604 42.059 0.520 0.000 1.263 67 L HN 1.047 nan 8.230 nan 0.000 0.410 68 A N 5.556 128.574 122.820 0.330 0.000 2.454 68 A HA 0.930 5.249 4.320 -0.000 0.000 0.302 68 A C -1.379 176.340 177.584 0.226 0.000 1.079 68 A CA -0.512 51.665 52.037 0.234 0.000 0.731 68 A CB 1.426 20.526 19.000 0.167 0.000 1.299 68 A HN 0.938 nan 8.150 nan 0.000 0.413 69 I N -0.039 120.649 120.570 0.198 0.000 2.842 69 I HA 0.610 4.780 4.170 -0.000 0.000 0.296 69 I C -0.185 176.067 176.117 0.225 0.000 1.538 69 I CA -0.411 61.013 61.300 0.207 0.000 0.994 69 I CB 2.030 40.123 38.000 0.155 0.000 1.372 69 I HN 0.942 nan 8.210 nan 0.000 0.478 70 G N 4.343 113.290 108.800 0.245 0.000 2.371 70 G HA2 0.709 4.669 3.960 -0.000 0.000 0.326 70 G HA3 0.709 4.669 3.960 -0.000 0.000 0.326 70 G C -1.405 173.674 174.900 0.299 0.000 1.127 70 G CA -0.423 44.735 45.100 0.097 0.000 0.885 70 G HN 0.673 nan 8.290 nan 0.000 0.477 71 F N -0.160 119.786 119.950 -0.006 0.000 2.686 71 F HA 0.833 5.360 4.527 -0.000 0.000 0.311 71 F C -0.475 175.482 175.800 0.261 0.000 1.128 71 F CA -1.388 56.755 58.000 0.238 0.000 0.946 71 F CB 1.852 40.907 39.000 0.091 0.000 1.336 71 F HN 0.679 nan 8.300 nan 0.000 0.457 72 S N 0.466 116.542 115.700 0.627 0.000 2.543 72 S HA 0.778 5.247 4.470 -0.000 0.000 0.271 72 S C -1.093 173.809 174.600 0.503 0.000 1.148 72 S CA -0.348 58.115 58.200 0.438 0.000 0.914 72 S CB 1.451 64.869 63.200 0.364 0.000 1.096 72 S HN 1.347 nan 8.310 nan 0.000 0.471 73 T N -0.111 114.666 114.554 0.372 0.000 2.827 73 T HA 0.458 4.808 4.350 -0.000 0.000 0.328 73 T C -0.038 174.751 174.700 0.149 0.000 1.598 73 T CA 0.033 62.254 62.100 0.201 0.000 1.043 73 T CB 1.169 70.162 68.868 0.208 0.000 1.447 73 T HN 1.645 nan 8.240 nan 0.000 0.491 74 V N 0.427 120.373 119.914 0.054 0.000 3.578 74 V HA 0.455 4.574 4.120 -0.000 0.000 0.290 74 V C 0.717 176.823 176.094 0.020 0.000 1.376 74 V CA 0.011 62.339 62.300 0.047 0.000 1.083 74 V CB -0.516 31.325 31.823 0.031 0.000 0.911 74 V HN 0.785 nan 8.190 nan 0.000 0.433 75 Q N 1.026 120.822 119.800 -0.006 0.000 2.364 75 Q HA 0.388 4.727 4.340 -0.000 0.000 0.267 75 Q C 1.520 177.522 176.000 0.003 0.000 0.999 75 Q CA 0.608 56.398 55.803 -0.023 0.000 0.886 75 Q CB 1.203 29.902 28.738 -0.066 0.000 1.243 75 Q HN 0.547 nan 8.270 nan 0.000 0.415 76 K N 2.300 122.694 120.400 -0.010 0.000 2.243 76 K HA -0.006 4.313 4.320 -0.000 0.000 0.201 76 K C 0.333 176.926 176.600 -0.012 0.000 1.051 76 K CA 1.205 57.481 56.287 -0.019 0.000 0.970 76 K CB 0.314 32.795 32.500 -0.032 0.000 0.755 76 K HN 0.564 nan 8.250 nan 0.000 0.465 77 E N -1.064 119.139 120.200 0.004 0.000 2.278 77 E HA 0.701 5.051 4.350 -0.000 0.000 0.272 77 E C -1.436 175.180 176.600 0.027 0.000 0.890 77 E CA -0.531 55.884 56.400 0.025 0.000 0.770 77 E CB 1.648 31.365 29.700 0.027 0.000 1.212 77 E HN 0.454 nan 8.360 nan 0.000 0.415 78 A N 1.446 124.294 122.820 0.047 0.000 2.583 78 A HA 0.578 4.897 4.320 -0.000 0.000 0.292 78 A C -1.511 176.114 177.584 0.069 0.000 1.045 78 A CA -0.597 51.483 52.037 0.072 0.000 0.672 78 A CB 1.245 20.337 19.000 0.154 0.000 1.283 78 A HN 0.205 nan 8.150 nan 0.000 0.419 79 V N 2.534 122.476 119.914 0.047 0.000 2.417 79 V HA 0.385 4.505 4.120 -0.000 0.000 0.291 79 V C 0.757 176.798 176.094 -0.089 0.000 1.024 79 V CA -0.389 61.912 62.300 0.000 0.000 0.861 79 V CB 1.298 33.117 31.823 -0.007 0.000 0.985 79 V HN 0.833 nan 8.190 nan 0.000 0.436 80 L N 4.105 125.201 121.223 -0.211 0.000 2.262 80 L HA 0.357 4.696 4.340 -0.000 0.000 0.197 80 L C 0.089 176.769 176.870 -0.316 0.000 1.073 80 L CA 0.906 55.498 54.840 -0.414 0.000 0.800 80 L CB 0.116 41.840 42.059 -0.558 0.000 0.987 80 L HN 0.403 nan 8.230 nan 0.000 0.470 81 V N 0.272 120.049 119.914 -0.229 0.000 2.760 81 V HA 0.467 4.587 4.120 -0.000 0.000 0.309 81 V C -0.743 175.272 176.094 -0.131 0.000 1.077 81 V CA -0.671 61.526 62.300 -0.173 0.000 0.910 81 V CB 2.711 34.436 31.823 -0.163 0.000 1.008 81 V HN 0.237 nan 8.190 nan 0.000 0.424 82 R N 2.664 123.110 120.500 -0.090 0.000 2.574 82 R HA 0.806 5.146 4.340 -0.000 0.000 0.288 82 R C -2.036 174.266 176.300 0.003 0.000 1.004 82 R CA -0.413 55.666 56.100 -0.034 0.000 0.895 82 R CB 2.273 32.562 30.300 -0.018 0.000 1.191 82 R HN 0.538 nan 8.270 nan 0.000 0.444 83 V N 4.083 124.043 119.914 0.077 0.000 2.417 83 V HA 0.398 4.518 4.120 -0.000 0.000 0.291 83 V C -0.504 175.814 176.094 0.373 0.000 1.024 83 V CA -0.611 61.797 62.300 0.181 0.000 0.861 83 V CB 1.682 33.594 31.823 0.148 0.000 0.985 83 V HN 0.781 nan 8.190 nan 0.000 0.436 84 D N 2.193 122.780 120.400 0.312 0.000 2.342 84 D HA 0.472 5.111 4.640 -0.000 0.000 0.243 84 D C -0.132 176.336 176.300 0.280 0.000 1.019 84 D CA -0.148 54.041 54.000 0.315 0.000 0.864 84 D CB 2.459 43.369 40.800 0.183 0.000 1.315 84 D HN 0.628 nan 8.370 nan 0.000 0.468 85 S N 0.132 116.012 115.700 0.300 0.000 2.645 85 S HA 0.434 4.904 4.470 -0.000 0.000 0.266 85 S C 0.464 175.136 174.600 0.121 0.000 1.258 85 S CA -0.774 57.529 58.200 0.171 0.000 0.990 85 S CB 1.048 64.366 63.200 0.198 0.000 0.967 85 S HN 0.430 nan 8.310 nan 0.000 0.556 86 S N 1.149 116.892 115.700 0.073 0.000 2.603 86 S HA 0.404 4.873 4.470 -0.000 0.000 0.268 86 S C 0.302 174.937 174.600 0.059 0.000 1.317 86 S CA -0.807 57.428 58.200 0.059 0.000 1.012 86 S CB 0.026 63.248 63.200 0.037 0.000 0.926 86 S HN 0.809 nan 8.310 nan 0.000 0.539 87 S N 1.226 116.954 115.700 0.048 0.000 2.527 87 S HA 0.395 4.864 4.470 -0.000 0.000 0.274 87 S C 1.388 176.013 174.600 0.042 0.000 1.349 87 S CA 0.393 58.618 58.200 0.043 0.000 1.011 87 S CB -0.818 62.400 63.200 0.030 0.000 0.837 87 S HN 1.799 nan 8.310 nan 0.000 0.524 88 G N 0.627 109.451 108.800 0.041 0.000 3.355 88 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.247 88 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.247 88 G C -0.433 174.497 174.900 0.051 0.000 1.818 88 G CA -0.247 44.877 45.100 0.039 0.000 1.309 88 G HN 0.712 nan 8.290 nan 0.000 0.546 89 L N 2.269 123.530 121.223 0.062 0.000 2.417 89 L HA 0.546 4.886 4.340 -0.000 0.000 0.268 89 L C 1.820 178.752 176.870 0.104 0.000 1.158 89 L CA 0.297 55.183 54.840 0.076 0.000 0.819 89 L CB 1.123 43.230 42.059 0.080 0.000 1.112 89 L HN 0.673 nan 8.230 nan 0.000 0.458 90 G N 0.151 109.017 108.800 0.110 0.000 3.233 90 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.227 90 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.227 90 G C 0.164 175.195 174.900 0.218 0.000 1.175 90 G CA -0.366 44.823 45.100 0.150 0.000 0.781 90 G HN 0.611 nan 8.290 nan 0.000 0.542 91 D N 0.552 121.067 120.400 0.192 0.000 2.525 91 D HA 0.286 4.926 4.640 -0.000 0.000 0.235 91 D C 0.029 176.466 176.300 0.228 0.000 1.137 91 D CA 0.736 54.819 54.000 0.140 0.000 0.868 91 D CB 0.406 41.372 40.800 0.275 0.000 1.180 91 D HN 0.522 nan 8.370 nan 0.000 0.465 92 Y N -0.455 119.750 120.300 -0.158 0.000 2.670 92 Y HA 0.619 5.169 4.550 -0.001 0.000 0.334 92 Y C -2.097 173.606 175.900 -0.328 0.000 1.185 92 Y CA -1.591 56.432 58.100 -0.128 0.000 1.053 92 Y CB 1.089 39.546 38.460 -0.005 0.000 1.298 92 Y HN 0.202 nan 8.280 nan 0.000 0.459 93 L N 2.015 123.241 121.223 0.005 0.000 2.505 93 L HA 0.637 4.977 4.340 -0.000 0.000 0.266 93 L C -1.699 175.215 176.870 0.074 0.000 0.954 93 L CA -0.881 53.928 54.840 -0.051 0.000 0.852 93 L CB 2.065 44.079 42.059 -0.075 0.000 1.282 93 L HN 0.947 nan 8.230 nan 0.000 0.403 94 E N 4.116 124.318 120.200 0.003 0.000 2.260 94 E HA 0.434 4.784 4.350 -0.000 0.000 0.266 94 E C -1.878 174.515 176.600 -0.346 0.000 0.887 94 E CA -0.835 55.518 56.400 -0.077 0.000 0.777 94 E CB 1.983 31.719 29.700 0.060 0.000 1.205 94 E HN 0.702 nan 8.360 nan 0.000 0.414 95 L N 6.587 127.609 121.223 -0.335 0.000 2.276 95 L HA 0.397 4.737 4.340 -0.000 0.000 0.286 95 L C -0.785 175.875 176.870 -0.351 0.000 1.061 95 L CA 0.156 54.741 54.840 -0.425 0.000 0.807 95 L CB 0.477 42.352 42.059 -0.306 0.000 1.177 95 L HN 0.603 nan 8.230 nan 0.000 0.429 96 H N 3.421 122.387 119.070 -0.174 0.000 2.990 96 H HA 0.565 5.120 4.556 -0.000 0.000 0.343 96 H C -1.286 173.961 175.328 -0.134 0.000 1.270 96 H CA -1.249 54.714 56.048 -0.143 0.000 1.118 96 H CB 1.388 31.091 29.762 -0.099 0.000 1.861 96 H HN 0.461 nan 8.280 nan 0.000 0.544 97 I N 1.708 122.351 120.570 0.122 0.000 2.406 97 I HA 0.168 4.337 4.170 -0.000 0.000 0.290 97 I C -0.927 175.244 176.117 0.090 0.000 0.999 97 I CA -0.394 60.944 61.300 0.063 0.000 1.124 97 I CB 1.479 39.477 38.000 -0.003 0.000 1.289 97 I HN 0.563 nan 8.210 nan 0.000 0.441 98 H N 6.041 125.083 119.070 -0.048 0.000 2.744 98 H HA 0.289 4.844 4.556 -0.001 0.000 0.339 98 H C -0.613 174.676 175.328 -0.065 0.000 1.004 98 H CA -0.560 55.429 56.048 -0.099 0.000 1.257 98 H CB 1.077 30.728 29.762 -0.185 0.000 1.552 98 H HN 0.574 nan 8.280 nan 0.000 0.522 99 Q N 3.682 123.231 119.800 -0.420 0.000 2.461 99 Q HA -0.238 4.102 4.340 -0.000 0.000 0.273 99 Q C 0.832 176.731 176.000 -0.169 0.000 1.163 99 Q CA 1.088 56.689 55.803 -0.337 0.000 0.929 99 Q CB -1.772 26.686 28.738 -0.466 0.000 1.334 99 Q HN 1.292 nan 8.270 nan 0.000 0.499 100 G N -0.424 108.317 108.800 -0.099 0.000 2.159 100 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.256 100 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.256 100 G C -0.084 174.780 174.900 -0.060 0.000 0.977 100 G CA 0.622 45.688 45.100 -0.057 0.000 0.652 100 G HN 0.314 nan 8.290 nan 0.000 0.531 101 K N -0.289 120.074 120.400 -0.063 0.000 2.292 101 K HA 0.700 5.020 4.320 -0.000 0.000 0.257 101 K C -0.349 176.238 176.600 -0.021 0.000 0.940 101 K CA -1.093 55.158 56.287 -0.060 0.000 0.811 101 K CB 2.556 35.017 32.500 -0.065 0.000 1.120 101 K HN 0.139 nan 8.250 nan 0.000 0.428 102 I N 1.391 121.932 120.570 -0.049 0.000 2.581 102 I HA 0.460 4.629 4.170 -0.000 0.000 0.288 102 I C 0.045 176.145 176.117 -0.029 0.000 1.047 102 I CA 0.787 62.044 61.300 -0.071 0.000 1.374 102 I CB 0.978 38.907 38.000 -0.118 0.000 1.423 102 I HN 0.755 nan 8.210 nan 0.000 0.549 103 G N 5.275 114.044 108.800 -0.051 0.000 2.601 103 G HA2 0.573 4.533 3.960 -0.000 0.000 0.291 103 G HA3 0.573 4.533 3.960 -0.000 0.000 0.291 103 G C -2.108 172.583 174.900 -0.348 0.000 1.456 103 G CA -0.561 44.502 45.100 -0.062 0.000 0.804 103 G HN 0.526 nan 8.290 nan 0.000 0.499 104 V N 0.378 120.104 119.914 -0.313 0.000 2.769 104 V HA 0.761 4.881 4.120 -0.000 0.000 0.312 104 V C -0.190 175.718 176.094 -0.311 0.000 1.061 104 V CA -0.863 61.124 62.300 -0.521 0.000 0.931 104 V CB 2.084 33.431 31.823 -0.793 0.000 1.010 104 V HN 0.797 nan 8.190 nan 0.000 0.433 105 K N 3.396 123.635 120.400 -0.268 0.000 2.482 105 K HA 0.700 5.020 4.320 -0.000 0.000 0.251 105 K C -1.742 174.801 176.600 -0.096 0.000 0.936 105 K CA -0.468 55.761 56.287 -0.097 0.000 0.791 105 K CB 1.985 34.571 32.500 0.144 0.000 1.213 105 K HN 0.604 nan 8.250 nan 0.000 0.428 106 F N 0.678 120.448 119.950 -0.300 0.000 2.629 106 F HA 0.632 5.158 4.527 -0.000 0.000 0.316 106 F C -1.268 174.122 175.800 -0.683 0.000 1.081 106 F CA -1.013 56.625 58.000 -0.603 0.000 0.954 106 F CB 1.600 40.358 39.000 -0.402 0.000 1.337 106 F HN 0.314 nan 8.300 nan 0.000 0.474 107 N N 1.151 119.460 118.700 -0.651 0.000 2.519 107 N HA 0.394 5.134 4.740 -0.000 0.000 0.291 107 N C -1.103 174.261 175.510 -0.244 0.000 1.107 107 N CA -0.424 52.369 53.050 -0.428 0.000 0.904 107 N CB 2.310 40.494 38.487 -0.504 0.000 1.500 107 N HN 0.932 nan 8.380 nan 0.000 0.510 108 V N 1.197 121.085 119.914 -0.043 0.000 2.915 108 V HA 0.662 4.782 4.120 -0.000 0.000 0.364 108 V C 1.056 177.163 176.094 0.021 0.000 1.354 108 V CA 0.486 62.777 62.300 -0.015 0.000 1.213 108 V CB 0.064 31.896 31.823 0.016 0.000 1.268 108 V HN 0.821 nan 8.190 nan 0.000 0.557 109 G N 0.434 109.235 108.800 0.002 0.000 2.424 109 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.207 109 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.207 109 G C 0.733 175.637 174.900 0.008 0.000 1.061 109 G CA 0.483 45.593 45.100 0.016 0.000 0.657 109 G HN 0.476 nan 8.290 nan 0.000 0.508 110 T N 1.037 115.595 114.554 0.007 0.000 2.559 110 T HA 0.256 4.606 4.350 -0.000 0.000 0.251 110 T C 0.556 175.243 174.700 -0.021 0.000 1.122 110 T CA 1.614 63.714 62.100 0.000 0.000 1.231 110 T CB -0.129 68.746 68.868 0.011 0.000 0.881 110 T HN 0.475 nan 8.240 nan 0.000 0.397 111 D N 0.260 120.630 120.400 -0.051 0.000 2.552 111 D HA 0.306 4.946 4.640 -0.000 0.000 0.239 111 D C -1.367 174.847 176.300 -0.144 0.000 1.139 111 D CA -0.595 53.361 54.000 -0.074 0.000 0.914 111 D CB 1.363 42.121 40.800 -0.071 0.000 1.461 111 D HN 0.070 nan 8.370 nan 0.000 0.462 112 D N 0.879 121.202 120.400 -0.129 0.000 2.487 112 D HA 0.162 4.801 4.640 -0.000 0.000 0.243 112 D C -0.023 176.101 176.300 -0.293 0.000 1.154 112 D CA 0.652 54.535 54.000 -0.195 0.000 0.876 112 D CB 0.599 41.358 40.800 -0.068 0.000 1.161 112 D HN 0.205 nan 8.370 nan 0.000 0.478 113 I N 1.674 121.912 120.570 -0.554 0.000 2.418 113 I HA 0.460 4.630 4.170 -0.000 0.000 0.287 113 I C -0.130 175.669 176.117 -0.531 0.000 1.008 113 I CA -0.802 60.121 61.300 -0.628 0.000 1.104 113 I CB 1.756 39.147 38.000 -1.015 0.000 1.264 113 I HN 0.266 nan 8.210 nan 0.000 0.438 114 A N 7.642 130.312 122.820 -0.251 0.000 2.342 114 A HA 0.874 5.193 4.320 -0.000 0.000 0.323 114 A C -1.056 176.506 177.584 -0.037 0.000 1.125 114 A CA -0.543 51.425 52.037 -0.115 0.000 0.785 114 A CB 1.663 20.635 19.000 -0.047 0.000 1.221 114 A HN 0.749 nan 8.150 nan 0.000 0.463 115 I N 0.884 121.465 120.570 0.019 0.000 2.656 115 I HA 0.557 4.727 4.170 -0.000 0.000 0.292 115 I C -1.044 175.107 176.117 0.056 0.000 1.144 115 I CA -0.191 61.147 61.300 0.063 0.000 1.038 115 I CB 1.736 39.824 38.000 0.147 0.000 1.244 115 I HN 0.826 nan 8.210 nan 0.000 0.420 116 E N 4.953 125.182 120.200 0.048 0.000 2.331 116 E HA 0.246 4.595 4.350 -0.000 0.000 0.275 116 E C -1.622 174.985 176.600 0.011 0.000 0.895 116 E CA -0.713 55.708 56.400 0.035 0.000 0.753 116 E CB 2.114 31.841 29.700 0.044 0.000 1.216 116 E HN 0.548 nan 8.360 nan 0.000 0.434 117 E N 1.734 121.922 120.200 -0.020 0.000 2.001 117 E HA 0.184 4.534 4.350 -0.000 0.000 0.279 117 E C -0.435 176.101 176.600 -0.107 0.000 1.045 117 E CA 0.207 56.564 56.400 -0.072 0.000 0.833 117 E CB 0.778 30.407 29.700 -0.119 0.000 1.077 117 E HN 0.358 nan 8.360 nan 0.000 0.397 118 S N 4.106 119.758 115.700 -0.080 0.000 2.461 118 S HA -0.015 4.455 4.470 -0.000 0.000 0.228 118 S C 1.022 175.553 174.600 -0.115 0.000 1.005 118 S CA 0.622 58.776 58.200 -0.076 0.000 0.942 118 S CB -0.008 63.172 63.200 -0.034 0.000 0.776 118 S HN 0.561 nan 8.310 nan 0.000 0.514 119 N N 1.390 119.984 118.700 -0.177 0.000 2.508 119 N HA 0.170 4.910 4.740 -0.000 0.000 0.186 119 N C 0.594 175.881 175.510 -0.372 0.000 1.034 119 N CA 0.287 53.221 53.050 -0.194 0.000 0.885 119 N CB -0.253 38.184 38.487 -0.083 0.000 1.135 119 N HN 0.231 nan 8.380 nan 0.000 0.435 120 A N 1.851 124.227 122.820 -0.740 0.000 2.451 120 A HA 0.338 4.658 4.320 -0.000 0.000 0.266 120 A C 0.181 177.494 177.584 -0.452 0.000 1.119 120 A CA -0.100 51.387 52.037 -0.917 0.000 0.786 120 A CB -0.349 17.678 19.000 -1.622 0.000 1.061 120 A HN 0.213 nan 8.150 nan 0.000 0.503 121 I N 2.727 123.131 120.570 -0.277 0.000 2.396 121 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 121 I C 0.506 176.504 176.117 -0.198 0.000 0.999 121 I CA -0.160 61.037 61.300 -0.171 0.000 1.310 121 I CB 1.401 39.352 38.000 -0.082 0.000 1.404 121 I HN 0.720 nan 8.210 nan 0.000 0.496 122 I N 2.142 122.612 120.570 -0.167 0.000 4.102 122 I HA 0.284 4.454 4.170 -0.000 0.000 0.325 122 I C 0.776 176.952 176.117 0.098 0.000 1.471 122 I CA 0.255 61.390 61.300 -0.276 0.000 1.133 122 I CB -0.458 37.442 38.000 -0.167 0.000 1.184 122 I HN 0.490 nan 8.210 nan 0.000 0.451 123 N N 1.815 120.564 118.700 0.081 0.000 2.313 123 N HA -0.042 4.698 4.740 -0.000 0.000 0.207 123 N C 0.249 175.830 175.510 0.119 0.000 1.141 123 N CA 0.533 53.649 53.050 0.111 0.000 0.830 123 N CB 0.329 38.841 38.487 0.042 0.000 1.008 123 N HN 0.484 nan 8.380 nan 0.000 0.481 124 D N -1.236 119.260 120.400 0.160 0.000 2.363 124 D HA 0.135 4.775 4.640 -0.000 0.000 0.214 124 D C 1.184 177.558 176.300 0.123 0.000 1.093 124 D CA 0.119 54.198 54.000 0.132 0.000 0.837 124 D CB -0.102 40.782 40.800 0.140 0.000 0.948 124 D HN 0.142 nan 8.370 nan 0.000 0.507 125 G N 0.419 109.306 108.800 0.145 0.000 2.162 125 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 125 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 125 G C 0.137 175.093 174.900 0.094 0.000 0.976 125 G CA 0.305 45.478 45.100 0.122 0.000 0.655 125 G HN 0.463 nan 8.290 nan 0.000 0.533 126 K N -0.702 119.730 120.400 0.052 0.000 2.123 126 K HA 0.509 4.829 4.320 -0.000 0.000 0.248 126 K C -0.070 176.350 176.600 -0.300 0.000 0.969 126 K CA -1.104 55.131 56.287 -0.087 0.000 0.882 126 K CB 1.439 33.860 32.500 -0.132 0.000 1.080 126 K HN 0.108 nan 8.250 nan 0.000 0.441 127 Y N 2.643 122.672 120.300 -0.453 0.000 2.717 127 Y HA -0.083 4.467 4.550 -0.000 0.000 0.330 127 Y C -0.359 175.015 175.900 -0.875 0.000 1.217 127 Y CA 0.969 58.703 58.100 -0.609 0.000 1.506 127 Y CB 0.293 38.432 38.460 -0.535 0.000 1.268 127 Y HN 0.422 nan 8.280 nan 0.000 0.561 128 H N 4.052 122.337 119.070 -1.309 0.000 2.974 128 H HA 0.436 4.992 4.556 -0.000 0.000 0.366 128 H C -1.244 173.370 175.328 -1.190 0.000 1.155 128 H CA -0.788 54.602 56.048 -1.097 0.000 1.186 128 H CB 1.516 30.685 29.762 -0.988 0.000 1.799 128 H HN 0.457 nan 8.280 nan 0.000 0.541 129 V N 2.253 121.890 119.914 -0.462 0.000 2.532 129 V HA 0.348 4.468 4.120 -0.000 0.000 0.295 129 V C 0.092 176.230 176.094 0.074 0.000 1.041 129 V CA -0.786 61.414 62.300 -0.166 0.000 0.926 129 V CB 2.124 33.932 31.823 -0.026 0.000 0.992 129 V HN 0.441 nan 8.190 nan 0.000 0.457 130 V N 5.821 125.851 119.914 0.193 0.000 2.588 130 V HA 0.640 4.760 4.120 -0.000 0.000 0.304 130 V C -0.475 175.723 176.094 0.172 0.000 1.042 130 V CA -0.580 61.845 62.300 0.208 0.000 0.877 130 V CB 1.893 33.870 31.823 0.257 0.000 0.996 130 V HN 0.952 nan 8.190 nan 0.000 0.425 131 R N 5.542 126.138 120.500 0.160 0.000 2.480 131 R HA 0.551 4.891 4.340 -0.000 0.000 0.306 131 R C -1.621 174.806 176.300 0.211 0.000 0.958 131 R CA -0.406 55.789 56.100 0.158 0.000 0.861 131 R CB 2.324 32.681 30.300 0.096 0.000 1.171 131 R HN 0.666 nan 8.270 nan 0.000 0.445 132 F N 0.994 120.981 119.950 0.061 0.000 2.551 132 F HA 0.522 5.049 4.527 -0.000 0.000 0.316 132 F C -0.950 174.874 175.800 0.041 0.000 1.089 132 F CA -0.327 57.702 58.000 0.049 0.000 0.915 132 F CB 2.459 41.492 39.000 0.054 0.000 1.186 132 F HN 0.271 nan 8.300 nan 0.000 0.456 133 T N 5.957 119.955 114.554 -0.927 0.000 2.881 133 T HA 0.442 4.792 4.350 -0.000 0.000 0.290 133 T C -1.306 172.724 174.700 -1.117 0.000 1.000 133 T CA -0.653 60.996 62.100 -0.753 0.000 0.978 133 T CB 1.480 70.141 68.868 -0.345 0.000 0.997 133 T HN 0.701 nan 8.240 nan 0.000 0.443 134 R N 1.773 121.819 120.500 -0.758 0.000 2.494 134 R HA 0.648 4.987 4.340 -0.000 0.000 0.305 134 R C -1.102 175.010 176.300 -0.313 0.000 0.959 134 R CA -0.472 55.292 56.100 -0.559 0.000 0.864 134 R CB 1.307 31.272 30.300 -0.558 0.000 1.159 134 R HN 0.581 nan 8.270 nan 0.000 0.446 135 S N 3.072 118.632 115.700 -0.234 0.000 2.774 135 S HA 0.513 4.983 4.470 -0.000 0.000 0.297 135 S C 0.351 174.898 174.600 -0.088 0.000 1.143 135 S CA 0.432 58.554 58.200 -0.129 0.000 1.090 135 S CB 0.916 64.066 63.200 -0.083 0.000 1.019 135 S HN 1.042 nan 8.310 nan 0.000 0.482 136 G N 4.537 113.292 108.800 -0.076 0.000 2.622 136 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.307 136 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.307 136 G C 0.972 175.865 174.900 -0.012 0.000 1.226 136 G CA 0.343 45.426 45.100 -0.028 0.000 0.997 136 G HN 1.579 nan 8.290 nan 0.000 0.551 137 G N 0.518 109.355 108.800 0.062 0.000 2.813 137 G HA2 0.231 4.190 3.960 -0.000 0.000 0.209 137 G HA3 0.231 4.190 3.960 -0.000 0.000 0.209 137 G C 0.594 175.580 174.900 0.143 0.000 1.150 137 G CA 0.845 46.043 45.100 0.163 0.000 0.785 137 G HN 0.665 nan 8.290 nan 0.000 0.535 138 N N 1.120 119.825 118.700 0.008 0.000 2.514 138 N HA 0.543 5.283 4.740 -0.000 0.000 0.277 138 N C -0.244 175.159 175.510 -0.178 0.000 1.126 138 N CA 0.081 53.040 53.050 -0.151 0.000 0.978 138 N CB 1.706 40.082 38.487 -0.185 0.000 1.106 138 N HN 0.189 nan 8.380 nan 0.000 0.461 139 A N 0.734 123.426 122.820 -0.213 0.000 2.435 139 A HA 0.775 5.095 4.320 -0.000 0.000 0.304 139 A C -0.232 177.225 177.584 -0.211 0.000 1.064 139 A CA -0.657 51.285 52.037 -0.157 0.000 0.727 139 A CB 1.094 20.231 19.000 0.228 0.000 1.284 139 A HN 0.627 nan 8.150 nan 0.000 0.415 140 T N -0.781 113.623 114.554 -0.250 0.000 2.900 140 T HA 0.717 5.067 4.350 -0.000 0.000 0.295 140 T C -1.072 173.620 174.700 -0.014 0.000 1.044 140 T CA -0.609 61.423 62.100 -0.113 0.000 0.995 140 T CB 1.334 70.139 68.868 -0.105 0.000 1.072 140 T HN 1.012 nan 8.240 nan 0.000 0.473 141 L N 1.141 122.416 121.223 0.087 0.000 2.401 141 L HA 0.734 5.074 4.340 -0.000 0.000 0.266 141 L C -0.978 175.959 176.870 0.111 0.000 0.991 141 L CA -0.364 54.570 54.840 0.156 0.000 0.818 141 L CB 2.222 44.385 42.059 0.174 0.000 1.321 141 L HN 1.010 nan 8.230 nan 0.000 0.413 142 Q N 2.934 122.807 119.800 0.121 0.000 2.309 142 Q HA 0.664 5.003 4.340 -0.000 0.000 0.273 142 Q C -2.198 173.882 176.000 0.134 0.000 1.040 142 Q CA -0.684 55.194 55.803 0.125 0.000 0.834 142 Q CB 2.503 31.309 28.738 0.114 0.000 1.345 142 Q HN 0.513 nan 8.270 nan 0.000 0.414 143 V N 4.541 124.545 119.914 0.150 0.000 2.448 143 V HA 0.309 4.428 4.120 -0.000 0.000 0.295 143 V C 0.019 176.276 176.094 0.272 0.000 1.025 143 V CA -0.155 62.229 62.300 0.139 0.000 0.859 143 V CB 1.473 33.283 31.823 -0.022 0.000 0.988 143 V HN 1.064 nan 8.190 nan 0.000 0.431 144 D N 3.664 124.193 120.400 0.216 0.000 3.927 144 D HA -0.246 4.394 4.640 -0.000 0.000 0.142 144 D C 1.164 177.585 176.300 0.203 0.000 0.830 144 D CA 2.151 56.292 54.000 0.235 0.000 1.091 144 D CB -0.921 40.094 40.800 0.359 0.000 0.495 144 D HN 0.884 nan 8.370 nan 0.000 0.489 145 S N -1.282 114.530 115.700 0.185 0.000 2.855 145 S HA 0.306 4.776 4.470 -0.000 0.000 0.249 145 S C -0.163 174.454 174.600 0.029 0.000 1.033 145 S CA -0.599 57.651 58.200 0.084 0.000 1.038 145 S CB -0.299 62.908 63.200 0.012 0.000 0.960 145 S HN 0.398 nan 8.310 nan 0.000 0.548 146 W N 3.358 124.677 121.300 0.031 0.000 2.345 146 W HA 0.247 4.907 4.660 -0.000 0.000 0.346 146 W C -2.467 174.069 176.519 0.029 0.000 1.243 146 W CA -0.881 56.482 57.345 0.028 0.000 1.327 146 W CB -0.490 28.987 29.460 0.028 0.000 1.187 146 W HN 0.116 nan 8.180 nan 0.000 0.588 147 P HA 0.020 nan 4.420 nan 0.000 0.268 147 P C -0.466 176.931 177.300 0.162 0.000 1.204 147 P CA -0.239 62.950 63.100 0.149 0.000 0.768 147 P CB 0.202 31.977 31.700 0.124 0.000 0.842 148 V N 4.608 124.592 119.914 0.117 0.000 2.814 148 V HA -0.098 4.022 4.120 -0.000 0.000 0.307 148 V C 0.917 177.069 176.094 0.097 0.000 1.089 148 V CA 0.846 63.206 62.300 0.099 0.000 1.212 148 V CB -0.463 31.403 31.823 0.072 0.000 0.912 148 V HN 0.367 nan 8.190 nan 0.000 0.497 149 I N 4.107 124.729 120.570 0.086 0.000 2.378 149 I HA 0.414 4.584 4.170 -0.000 0.000 0.291 149 I C 0.094 176.243 176.117 0.053 0.000 0.992 149 I CA -0.153 61.193 61.300 0.077 0.000 1.154 149 I CB 1.381 39.425 38.000 0.073 0.000 1.315 149 I HN 0.674 nan 8.210 nan 0.000 0.448 150 E N 6.224 126.460 120.200 0.060 0.000 2.176 150 E HA 0.486 4.836 4.350 -0.000 0.000 0.267 150 E C -0.792 175.785 176.600 -0.039 0.000 0.893 150 E CA -0.917 55.485 56.400 0.003 0.000 0.761 150 E CB 2.544 32.347 29.700 0.172 0.000 1.133 150 E HN 0.372 nan 8.360 nan 0.000 0.409 151 R N 3.100 123.468 120.500 -0.221 0.000 2.393 151 R HA 0.321 4.661 4.340 -0.000 0.000 0.315 151 R C -1.481 174.565 176.300 -0.423 0.000 0.952 151 R CA -0.586 55.420 56.100 -0.156 0.000 0.842 151 R CB 0.785 31.054 30.300 -0.051 0.000 1.163 151 R HN 0.506 nan 8.270 nan 0.000 0.450 152 Y N 4.396 124.719 120.300 0.038 0.000 2.335 152 Y HA 0.376 4.926 4.550 -0.001 0.000 0.338 152 Y C -1.512 174.406 175.900 0.029 0.000 0.977 152 Y CA -2.011 56.109 58.100 0.034 0.000 1.114 152 Y CB 1.239 39.712 38.460 0.023 0.000 1.182 152 Y HN 0.494 nan 8.280 nan 0.000 0.463 153 P HA 0.555 nan 4.420 nan 0.000 0.282 153 P C -1.024 176.327 177.300 0.086 0.000 1.259 153 P CA -0.569 62.582 63.100 0.086 0.000 0.826 153 P CB 1.587 33.320 31.700 0.056 0.000 1.064 154 A N 0.463 123.316 122.820 0.056 0.000 2.279 154 A HA 0.712 5.032 4.320 -0.000 0.000 0.303 154 A C 0.578 178.182 177.584 0.034 0.000 1.108 154 A CA 0.185 52.248 52.037 0.044 0.000 0.830 154 A CB -0.254 18.765 19.000 0.032 0.000 1.106 154 A HN 1.005 nan 8.150 nan 0.000 0.493 155 G N -1.446 107.372 108.800 0.030 0.000 2.814 155 G HA2 0.387 4.347 3.960 -0.000 0.000 0.677 155 G HA3 0.387 4.347 3.960 -0.000 0.000 0.677 155 G C 0.085 175.002 174.900 0.028 0.000 1.429 155 G CA 0.178 45.292 45.100 0.024 0.000 0.868 155 G HN 2.154 nan 8.290 nan 0.000 0.553 156 R N 0.907 121.421 120.500 0.023 0.000 2.522 156 R HA 0.516 4.856 4.340 -0.000 0.000 0.284 156 R C 0.510 176.827 176.300 0.028 0.000 1.032 156 R CA 0.764 56.879 56.100 0.024 0.000 1.049 156 R CB 0.082 30.393 30.300 0.019 0.000 0.956 156 R HN 0.836 nan 8.270 nan 0.000 0.422 157 Q N 1.794 121.614 119.800 0.034 0.000 2.309 157 Q HA 0.467 4.807 4.340 -0.000 0.000 0.264 157 Q C -0.259 175.764 176.000 0.037 0.000 1.008 157 Q CA -0.819 55.008 55.803 0.041 0.000 0.853 157 Q CB 1.941 30.713 28.738 0.056 0.000 1.314 157 Q HN 0.640 nan 8.270 nan 0.000 0.448 158 L N 1.142 122.388 121.223 0.039 0.000 2.436 158 L HA 0.263 4.602 4.340 -0.000 0.000 0.265 158 L C 1.396 178.293 176.870 0.045 0.000 1.168 158 L CA 0.107 54.970 54.840 0.038 0.000 0.815 158 L CB 0.675 42.755 42.059 0.036 0.000 1.109 158 L HN 0.841 nan 8.230 nan 0.000 0.462 159 T N -2.271 112.304 114.554 0.034 0.000 2.955 159 T HA 0.317 4.667 4.350 -0.000 0.000 0.251 159 T C 0.533 175.250 174.700 0.029 0.000 1.002 159 T CA -0.159 61.955 62.100 0.023 0.000 0.970 159 T CB 0.131 69.006 68.868 0.012 0.000 1.091 159 T HN 0.253 nan 8.240 nan 0.000 0.495 160 I N 3.203 123.801 120.570 0.046 0.000 2.337 160 I HA 0.307 4.476 4.170 -0.000 0.000 0.291 160 I C -0.383 175.823 176.117 0.148 0.000 1.046 160 I CA -0.973 60.368 61.300 0.068 0.000 1.324 160 I CB 0.689 38.715 38.000 0.044 0.000 1.409 160 I HN 0.125 nan 8.210 nan 0.000 0.494 161 F N 7.923 127.851 119.950 -0.036 0.000 2.509 161 F HA 0.232 4.759 4.527 -0.000 0.000 0.350 161 F C 0.489 176.271 175.800 -0.032 0.000 1.220 161 F CA -0.953 57.033 58.000 -0.023 0.000 1.151 161 F CB -0.559 38.430 39.000 -0.018 0.000 1.379 161 F HN 0.451 nan 8.300 nan 0.000 0.610 162 N N 3.186 122.046 118.700 0.267 0.000 2.513 162 N HA -0.054 4.686 4.740 -0.000 0.000 0.268 162 N C 0.458 175.924 175.510 -0.073 0.000 1.180 162 N CA 0.385 53.465 53.050 0.050 0.000 0.948 162 N CB 0.975 39.503 38.487 0.068 0.000 1.083 162 N HN 0.679 nan 8.380 nan 0.000 0.455 163 S N 1.256 116.857 115.700 -0.165 0.000 3.572 163 S HA -0.221 4.249 4.470 -0.000 0.000 0.394 163 S C -0.247 174.213 174.600 -0.233 0.000 0.923 163 S CA 0.297 58.392 58.200 -0.175 0.000 1.291 163 S CB -1.202 61.956 63.200 -0.070 0.000 0.914 163 S HN 0.561 nan 8.310 nan 0.000 0.545 164 Q N 1.154 120.669 119.800 -0.476 0.000 2.297 164 Q HA 0.519 4.859 4.340 -0.000 0.000 0.267 164 Q C 1.193 177.074 176.000 -0.199 0.000 1.006 164 Q CA 0.501 55.997 55.803 -0.512 0.000 0.896 164 Q CB 0.989 29.169 28.738 -0.929 0.000 1.186 164 Q HN 0.647 nan 8.270 nan 0.000 0.392 165 A N 2.675 125.588 122.820 0.154 0.000 1.984 165 A HA 0.140 4.459 4.320 -0.000 0.000 0.203 165 A C 0.588 178.453 177.584 0.469 0.000 1.292 165 A CA 0.907 53.122 52.037 0.296 0.000 0.782 165 A CB 0.563 19.650 19.000 0.144 0.000 0.924 165 A HN 0.700 nan 8.150 nan 0.000 0.475 166 T N -2.090 112.694 114.554 0.384 0.000 2.916 166 T HA 0.688 5.038 4.350 -0.000 0.000 0.305 166 T C -0.909 173.893 174.700 0.169 0.000 1.119 166 T CA -0.373 61.836 62.100 0.181 0.000 1.008 166 T CB 1.406 70.320 68.868 0.077 0.000 1.129 166 T HN 0.132 nan 8.240 nan 0.000 0.480 167 I N 2.676 123.246 120.570 0.000 0.000 2.371 167 I HA 0.381 4.551 4.170 -0.000 0.000 0.282 167 I C -0.402 175.690 176.117 -0.042 0.000 1.031 167 I CA -0.757 60.513 61.300 -0.051 0.000 1.180 167 I CB 0.786 38.699 38.000 -0.144 0.000 1.336 167 I HN 0.529 nan 8.210 nan 0.000 0.467 168 I N 7.210 127.763 120.570 -0.029 0.000 2.325 168 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 168 I C -0.264 175.822 176.117 -0.052 0.000 1.019 168 I CA -0.364 60.919 61.300 -0.029 0.000 1.302 168 I CB 1.040 39.031 38.000 -0.014 0.000 1.401 168 I HN 0.405 nan 8.210 nan 0.000 0.485 169 I N 5.552 126.097 120.570 -0.043 0.000 2.354 169 I HA 0.535 4.705 4.170 -0.000 0.000 0.292 169 I C 0.875 176.946 176.117 -0.076 0.000 0.989 169 I CA 0.161 61.411 61.300 -0.083 0.000 1.188 169 I CB 1.627 39.603 38.000 -0.040 0.000 1.342 169 I HN 0.832 nan 8.210 nan 0.000 0.457 170 G N 3.407 112.061 108.800 -0.243 0.000 2.296 170 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.188 170 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.188 170 G C 0.997 175.859 174.900 -0.063 0.000 1.000 170 G CA -0.192 44.749 45.100 -0.265 0.000 0.672 170 G HN 1.382 nan 8.290 nan 0.000 0.483 171 G N 0.267 109.038 108.800 -0.048 0.000 2.189 171 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.267 171 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.267 171 G C 1.225 176.131 174.900 0.011 0.000 0.975 171 G CA 1.843 46.934 45.100 -0.014 0.000 0.644 171 G HN 0.812 nan 8.290 nan 0.000 0.537 172 K N 0.071 120.490 120.400 0.032 0.000 1.969 172 K HA -0.145 4.175 4.320 -0.000 0.000 0.216 172 K C 2.137 178.744 176.600 0.012 0.000 1.048 172 K CA 1.876 58.184 56.287 0.034 0.000 0.948 172 K CB -0.307 32.225 32.500 0.053 0.000 0.726 172 K HN 0.361 nan 8.250 nan 0.000 0.442 173 E N 0.852 121.056 120.200 0.007 0.000 2.245 173 E HA -0.258 4.092 4.350 -0.000 0.000 0.217 173 E C 1.538 178.126 176.600 -0.019 0.000 1.069 173 E CA 2.038 58.434 56.400 -0.006 0.000 0.877 173 E CB -0.031 29.664 29.700 -0.008 0.000 0.757 173 E HN 0.266 nan 8.360 nan 0.000 0.464 174 Q N -1.801 117.984 119.800 -0.024 0.000 2.320 174 Q HA 0.303 4.643 4.340 -0.000 0.000 0.201 174 Q C 1.001 176.979 176.000 -0.037 0.000 0.910 174 Q CA 0.573 56.351 55.803 -0.042 0.000 0.946 174 Q CB 0.906 29.611 28.738 -0.055 0.000 1.062 174 Q HN 0.374 nan 8.270 nan 0.000 0.503 175 G N 0.554 109.341 108.800 -0.022 0.000 2.162 175 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 175 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 175 G C 0.027 174.918 174.900 -0.014 0.000 0.976 175 G CA 0.122 45.211 45.100 -0.018 0.000 0.655 175 G HN 0.395 nan 8.290 nan 0.000 0.533 176 Q N 0.168 119.963 119.800 -0.009 0.000 3.064 176 Q HA 0.314 4.653 4.340 -0.000 0.000 0.258 176 Q C -2.779 173.234 176.000 0.021 0.000 0.972 176 Q CA -1.813 53.989 55.803 -0.000 0.000 0.761 176 Q CB 2.098 30.831 28.738 -0.009 0.000 1.281 176 Q HN 0.258 nan 8.270 nan 0.000 0.455 177 P HA -0.040 nan 4.420 nan 0.000 0.268 177 P C -0.944 176.393 177.300 0.063 0.000 1.205 177 P CA -0.096 63.037 63.100 0.054 0.000 0.771 177 P CB 0.373 32.102 31.700 0.050 0.000 0.858 178 F N 3.217 123.116 119.950 -0.085 0.000 2.404 178 F HA 0.291 4.817 4.527 -0.001 0.000 0.345 178 F C 0.044 175.833 175.800 -0.019 0.000 1.110 178 F CA 0.087 58.009 58.000 -0.130 0.000 1.130 178 F CB 0.896 39.691 39.000 -0.342 0.000 1.129 178 F HN 0.228 nan 8.300 nan 0.000 0.500 179 Q N 4.990 124.269 119.800 -0.868 0.000 2.325 179 Q HA 0.624 4.964 4.340 -0.000 0.000 0.270 179 Q C -0.167 175.372 176.000 -0.769 0.000 1.020 179 Q CA -0.552 54.932 55.803 -0.532 0.000 0.785 179 Q CB 1.983 30.585 28.738 -0.226 0.000 1.259 179 Q HN 1.081 nan 8.270 nan 0.000 0.452 180 G N 1.938 110.580 108.800 -0.263 0.000 2.288 180 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.227 180 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.227 180 G C -1.627 173.544 174.900 0.453 0.000 1.339 180 G CA -0.801 44.318 45.100 0.031 0.000 1.057 180 G HN 0.426 nan 8.290 nan 0.000 0.470 181 Q N -0.429 119.712 119.800 0.569 0.000 2.375 181 Q HA 0.756 5.095 4.340 -0.000 0.000 0.271 181 Q C -1.087 175.174 176.000 0.436 0.000 1.074 181 Q CA -0.650 55.384 55.803 0.385 0.000 0.808 181 Q CB 2.832 31.575 28.738 0.009 0.000 1.327 181 Q HN 0.494 nan 8.270 nan 0.000 0.441 182 L N 1.203 122.617 121.223 0.318 0.000 2.388 182 L HA 0.728 5.068 4.340 -0.000 0.000 0.264 182 L C -0.689 176.351 176.870 0.283 0.000 0.998 182 L CA -0.584 54.450 54.840 0.323 0.000 0.817 182 L CB 2.329 44.518 42.059 0.217 0.000 1.338 182 L HN 0.838 nan 8.230 nan 0.000 0.414 183 S N -0.677 115.243 115.700 0.366 0.000 2.587 183 S HA 0.651 5.121 4.470 -0.000 0.000 0.269 183 S C 0.128 174.919 174.600 0.317 0.000 1.154 183 S CA -0.168 58.235 58.200 0.338 0.000 0.824 183 S CB 1.616 65.067 63.200 0.418 0.000 1.118 183 S HN 1.245 nan 8.310 nan 0.000 0.462 184 G N 0.041 108.993 108.800 0.253 0.000 2.305 184 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.287 184 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.287 184 G C -0.179 174.859 174.900 0.230 0.000 1.036 184 G CA 0.291 45.527 45.100 0.227 0.000 0.887 184 G HN 1.440 nan 8.290 nan 0.000 0.505 185 L N 0.476 121.826 121.223 0.212 0.000 2.462 185 L HA 0.642 4.981 4.340 -0.000 0.000 0.272 185 L C -0.141 176.869 176.870 0.234 0.000 1.166 185 L CA -1.122 53.837 54.840 0.198 0.000 0.880 185 L CB 0.189 42.330 42.059 0.137 0.000 1.142 185 L HN 0.282 nan 8.230 nan 0.000 0.473 186 Y N 5.944 126.321 120.300 0.128 0.000 2.338 186 Y HA 0.431 4.980 4.550 -0.001 0.000 0.333 186 Y C -1.818 174.198 175.900 0.193 0.000 0.968 186 Y CA -0.873 57.299 58.100 0.121 0.000 1.123 186 Y CB 1.166 39.682 38.460 0.093 0.000 1.165 186 Y HN 0.629 nan 8.280 nan 0.000 0.452 187 Y N 7.111 127.250 120.300 -0.268 0.000 2.349 187 Y HA 0.350 4.899 4.550 -0.000 0.000 0.324 187 Y C -0.455 175.264 175.900 -0.300 0.000 1.005 187 Y CA -1.392 56.630 58.100 -0.130 0.000 1.240 187 Y CB 0.453 38.909 38.460 -0.006 0.000 1.117 187 Y HN 0.826 nan 8.280 nan 0.000 0.463 188 N N 4.469 122.723 118.700 -0.745 0.000 2.688 188 N HA -0.205 4.535 4.740 -0.000 0.000 0.258 188 N C 1.054 176.259 175.510 -0.507 0.000 1.016 188 N CA 1.816 54.527 53.050 -0.565 0.000 0.747 188 N CB -1.108 37.001 38.487 -0.631 0.000 0.895 188 N HN 1.367 nan 8.380 nan 0.000 0.543 189 G N -1.812 106.464 108.800 -0.873 0.000 2.253 189 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.251 189 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.251 189 G C 0.075 174.706 174.900 -0.449 0.000 0.998 189 G CA 0.402 45.193 45.100 -0.514 0.000 0.621 189 G HN 0.437 nan 8.290 nan 0.000 0.524 190 L N 0.951 121.895 121.223 -0.465 0.000 2.278 190 L HA 0.395 4.735 4.340 -0.000 0.000 0.287 190 L C 0.487 177.205 176.870 -0.255 0.000 1.072 190 L CA -0.404 54.256 54.840 -0.300 0.000 0.819 190 L CB 1.206 43.087 42.059 -0.296 0.000 1.176 190 L HN 0.041 nan 8.230 nan 0.000 0.435 191 K N 2.982 123.303 120.400 -0.133 0.000 2.142 191 K HA 0.134 4.454 4.320 -0.000 0.000 0.250 191 K C 0.935 177.517 176.600 -0.030 0.000 1.148 191 K CA -0.299 55.978 56.287 -0.016 0.000 1.040 191 K CB 0.887 33.419 32.500 0.053 0.000 1.569 191 K HN 0.457 nan 8.250 nan 0.000 0.361 192 V N 2.203 122.087 119.914 -0.050 0.000 2.427 192 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 192 V C 1.888 177.986 176.094 0.008 0.000 1.051 192 V CA 1.580 63.827 62.300 -0.088 0.000 1.048 192 V CB -0.426 31.323 31.823 -0.123 0.000 0.666 192 V HN 0.668 nan 8.190 nan 0.000 0.456 193 L N -0.095 121.182 121.223 0.091 0.000 2.141 193 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 193 L C 2.333 179.338 176.870 0.225 0.000 1.094 193 L CA 1.482 56.453 54.840 0.218 0.000 0.763 193 L CB -0.842 41.420 42.059 0.338 0.000 0.908 193 L HN 0.418 nan 8.230 nan 0.000 0.437 194 N N 0.331 119.110 118.700 0.131 0.000 2.120 194 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 194 N C 1.937 177.493 175.510 0.077 0.000 1.024 194 N CA 1.406 54.513 53.050 0.095 0.000 0.852 194 N CB -0.112 38.414 38.487 0.066 0.000 1.003 194 N HN 0.391 nan 8.380 nan 0.000 0.424 195 M N 0.633 120.261 119.600 0.046 0.000 2.213 195 M HA -0.065 4.415 4.480 -0.000 0.000 0.263 195 M C 2.398 178.735 176.300 0.061 0.000 1.062 195 M CA 0.988 56.307 55.300 0.032 0.000 1.105 195 M CB -0.236 32.355 32.600 -0.014 0.000 1.385 195 M HN 0.144 nan 8.290 nan 0.000 0.417 196 A N 0.721 123.593 122.820 0.086 0.000 1.873 196 A HA 0.036 4.356 4.320 -0.000 0.000 0.215 196 A C 2.414 180.097 177.584 0.165 0.000 1.186 196 A CA 1.724 53.817 52.037 0.092 0.000 0.616 196 A CB -0.912 18.096 19.000 0.014 0.000 0.823 196 A HN 0.471 nan 8.150 nan 0.000 0.442 197 A N -0.626 122.330 122.820 0.228 0.000 2.070 197 A HA -0.122 4.197 4.320 -0.000 0.000 0.220 197 A C 1.737 179.370 177.584 0.081 0.000 1.159 197 A CA 1.679 53.809 52.037 0.156 0.000 0.656 197 A CB -0.357 18.692 19.000 0.083 0.000 0.800 197 A HN 0.614 nan 8.150 nan 0.000 0.453 198 E N -1.107 119.135 120.200 0.070 0.000 2.463 198 E HA 0.085 4.435 4.350 -0.000 0.000 0.193 198 E C 0.049 176.674 176.600 0.041 0.000 1.041 198 E CA -0.189 56.238 56.400 0.045 0.000 0.879 198 E CB -0.182 29.541 29.700 0.038 0.000 0.997 198 E HN 0.648 nan 8.360 nan 0.000 0.478 199 N N 1.999 120.728 118.700 0.049 0.000 2.747 199 N HA -0.182 4.557 4.740 -0.000 0.000 0.249 199 N C -0.675 174.853 175.510 0.030 0.000 1.107 199 N CA 0.013 53.085 53.050 0.036 0.000 0.707 199 N CB -0.465 38.039 38.487 0.028 0.000 1.054 199 N HN 0.279 nan 8.380 nan 0.000 0.555 200 D N 0.039 120.462 120.400 0.038 0.000 2.601 200 D HA -0.049 4.590 4.640 -0.000 0.000 0.229 200 D C 1.225 177.541 176.300 0.026 0.000 1.140 200 D CA 0.989 55.015 54.000 0.043 0.000 0.862 200 D CB 0.847 41.690 40.800 0.072 0.000 1.192 200 D HN 0.394 nan 8.370 nan 0.000 0.480 201 A N 4.497 127.327 122.820 0.017 0.000 2.121 201 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 201 A C 1.515 179.075 177.584 -0.041 0.000 1.154 201 A CA 0.814 52.846 52.037 -0.007 0.000 0.679 201 A CB -0.046 18.951 19.000 -0.004 0.000 0.795 201 A HN 0.615 nan 8.150 nan 0.000 0.458 202 N N -0.161 118.505 118.700 -0.057 0.000 2.235 202 N HA 0.193 4.932 4.740 -0.000 0.000 0.209 202 N C -0.518 174.864 175.510 -0.214 0.000 1.122 202 N CA 0.193 53.126 53.050 -0.194 0.000 0.845 202 N CB 0.572 38.841 38.487 -0.364 0.000 1.004 202 N HN 0.270 nan 8.380 nan 0.000 0.499 203 I N 0.999 121.526 120.570 -0.071 0.000 2.404 203 I HA 0.439 4.608 4.170 -0.000 0.000 0.293 203 I C -0.015 176.070 176.117 -0.055 0.000 0.992 203 I CA -0.913 60.363 61.300 -0.040 0.000 1.149 203 I CB 1.473 39.483 38.000 0.016 0.000 1.315 203 I HN -0.173 nan 8.210 nan 0.000 0.446 204 A N 7.655 130.437 122.820 -0.064 0.000 2.342 204 A HA 0.853 5.173 4.320 -0.000 0.000 0.323 204 A C -0.702 176.846 177.584 -0.060 0.000 1.125 204 A CA -0.507 51.497 52.037 -0.054 0.000 0.785 204 A CB 1.184 20.153 19.000 -0.052 0.000 1.221 204 A HN 0.625 nan 8.150 nan 0.000 0.463 205 I N 2.925 123.459 120.570 -0.060 0.000 2.389 205 I HA 0.513 4.682 4.170 -0.000 0.000 0.288 205 I C -0.385 175.700 176.117 -0.053 0.000 0.999 205 I CA -0.877 60.374 61.300 -0.081 0.000 1.129 205 I CB 1.893 39.826 38.000 -0.112 0.000 1.288 205 I HN 0.551 nan 8.210 nan 0.000 0.444 206 V N 2.794 122.684 119.914 -0.040 0.000 2.914 206 V HA 1.080 5.200 4.120 -0.000 0.000 0.314 206 V C 0.186 176.272 176.094 -0.013 0.000 1.084 206 V CA 0.023 62.311 62.300 -0.021 0.000 0.963 206 V CB 1.167 32.985 31.823 -0.008 0.000 1.025 206 V HN 1.085 nan 8.190 nan 0.000 0.432 207 G N 2.378 111.174 108.800 -0.008 0.000 2.587 207 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.212 207 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.212 207 G C -0.265 174.626 174.900 -0.014 0.000 1.327 207 G CA 0.147 45.250 45.100 0.004 0.000 0.898 207 G HN 1.482 nan 8.290 nan 0.000 0.551 208 N N 0.564 119.264 118.700 -0.000 0.000 3.124 208 N HA 0.443 5.183 4.740 -0.000 0.000 0.284 208 N C -0.451 175.016 175.510 -0.071 0.000 1.209 208 N CA 0.247 53.288 53.050 -0.014 0.000 1.149 208 N CB -0.032 38.465 38.487 0.016 0.000 1.434 208 N HN 0.702 nan 8.380 nan 0.000 0.529 209 V N 3.076 122.908 119.914 -0.136 0.000 2.638 209 V HA 0.578 4.698 4.120 -0.000 0.000 0.306 209 V C -0.317 175.710 176.094 -0.112 0.000 1.052 209 V CA -0.926 61.197 62.300 -0.295 0.000 0.885 209 V CB 2.014 33.556 31.823 -0.469 0.000 0.999 209 V HN 0.485 nan 8.190 nan 0.000 0.424 210 R N 3.518 123.996 120.500 -0.038 0.000 2.626 210 R HA 0.719 5.059 4.340 -0.000 0.000 0.274 210 R C -1.578 174.740 176.300 0.029 0.000 1.031 210 R CA -1.002 55.127 56.100 0.048 0.000 0.898 210 R CB 1.899 32.194 30.300 -0.009 0.000 1.222 210 R HN 0.499 nan 8.270 nan 0.000 0.455 211 L N 2.392 123.552 121.223 -0.104 0.000 2.453 211 L HA 0.159 4.498 4.340 -0.000 0.000 0.272 211 L C -0.030 176.693 176.870 -0.246 0.000 1.182 211 L CA 0.072 54.624 54.840 -0.480 0.000 0.858 211 L CB 1.193 43.012 42.059 -0.399 0.000 1.120 211 L HN 0.563 nan 8.230 nan 0.000 0.474 212 V N 0.000 119.765 119.914 -0.248 0.000 2.409 212 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 212 V CA 0.000 62.219 62.300 -0.135 0.000 1.235 212 V CB 0.000 31.754 31.823 -0.114 0.000 1.184 212 V HN 0.000 nan 8.190 nan 0.000 0.556