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 2zl2_1_G DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAS MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQ 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.285 176.300 -0.025 0.000 2.045 20 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 20 D CB 0.000 40.817 40.800 0.029 0.000 0.688 21 I N 3.884 124.397 120.570 -0.095 0.000 2.118 21 I HA -0.205 3.965 4.170 -0.000 0.000 0.241 21 I C 1.349 177.384 176.117 -0.136 0.000 1.070 21 I CA 1.746 62.944 61.300 -0.170 0.000 1.327 21 I CB -0.355 37.453 38.000 -0.320 0.000 1.034 21 I HN 0.584 nan 8.210 nan 0.000 0.405 22 Y N 0.542 120.835 120.300 -0.013 0.000 2.128 22 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 22 Y C 2.892 178.791 175.900 -0.001 0.000 1.154 22 Y CA 1.780 59.874 58.100 -0.010 0.000 1.149 22 Y CB -1.341 37.115 38.460 -0.007 0.000 0.976 22 Y HN 0.149 nan 8.280 nan 0.000 0.505 23 S N -0.445 115.347 115.700 0.154 0.000 2.419 23 S HA -0.184 4.286 4.470 -0.000 0.000 0.235 23 S C 2.141 176.783 174.600 0.070 0.000 1.019 23 S CA 0.928 59.177 58.200 0.083 0.000 0.982 23 S CB -0.196 63.028 63.200 0.039 0.000 0.789 23 S HN 0.284 nan 8.310 nan 0.000 0.490 24 R N 1.123 121.652 120.500 0.049 0.000 2.119 24 R HA 0.151 4.491 4.340 -0.000 0.000 0.222 24 R C 1.906 178.233 176.300 0.046 0.000 1.088 24 R CA 0.764 56.886 56.100 0.036 0.000 0.984 24 R CB -0.545 29.757 30.300 0.004 0.000 0.884 24 R HN 0.417 nan 8.270 nan 0.000 0.447 25 L N 0.510 121.763 121.223 0.051 0.000 2.156 25 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 25 L C 2.321 179.245 176.870 0.090 0.000 1.095 25 L CA 0.303 55.173 54.840 0.051 0.000 0.770 25 L CB -0.389 41.692 42.059 0.037 0.000 0.914 25 L HN 0.127 nan 8.230 nan 0.000 0.439 26 L N 0.463 121.758 121.223 0.120 0.000 2.131 26 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 26 L C 2.446 179.421 176.870 0.175 0.000 1.092 26 L CA 1.759 56.696 54.840 0.162 0.000 0.759 26 L CB -0.613 41.549 42.059 0.172 0.000 0.903 26 L HN 0.124 nan 8.230 nan 0.000 0.435 27 K N -0.866 119.619 120.400 0.142 0.000 2.209 27 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 27 K C 0.718 177.371 176.600 0.087 0.000 1.048 27 K CA 1.435 57.797 56.287 0.125 0.000 0.940 27 K CB -0.006 32.549 32.500 0.092 0.000 0.729 27 K HN 0.396 nan 8.250 nan 0.000 0.451 28 D N 0.568 121.015 120.400 0.078 0.000 2.325 28 D HA 0.048 4.688 4.640 -0.000 0.000 0.225 28 D C -0.352 175.995 176.300 0.079 0.000 1.096 28 D CA 0.130 54.168 54.000 0.064 0.000 0.844 28 D CB 0.326 41.157 40.800 0.051 0.000 0.925 28 D HN 0.152 nan 8.370 nan 0.000 0.513 29 R N -0.089 120.468 120.500 0.094 0.000 3.532 29 R HA -0.150 4.190 4.340 -0.000 0.000 0.284 29 R C -0.383 176.000 176.300 0.139 0.000 1.140 29 R CA 0.416 56.578 56.100 0.102 0.000 0.768 29 R CB -2.116 28.225 30.300 0.068 0.000 1.252 29 R HN 0.275 nan 8.270 nan 0.000 0.454 30 I N -0.132 120.529 120.570 0.150 0.000 2.404 30 I HA 0.182 4.352 4.170 -0.000 0.000 0.293 30 I C 1.436 177.659 176.117 0.176 0.000 0.992 30 I CA -0.664 60.752 61.300 0.193 0.000 1.149 30 I CB 2.001 40.069 38.000 0.113 0.000 1.315 30 I HN -0.178 nan 8.210 nan 0.000 0.446 31 V N 5.840 125.881 119.914 0.210 0.000 2.627 31 V HA 0.225 4.345 4.120 -0.000 0.000 0.239 31 V C 0.409 176.581 176.094 0.130 0.000 1.077 31 V CA -0.029 62.365 62.300 0.158 0.000 1.103 31 V CB -0.059 31.849 31.823 0.141 0.000 0.802 31 V HN 0.650 nan 8.190 nan 0.000 0.482 32 L N 0.248 121.585 121.223 0.190 0.000 2.626 32 L HA -0.160 4.180 4.340 -0.000 0.000 0.571 32 L C 0.387 177.295 176.870 0.064 0.000 1.001 32 L CA -0.390 54.537 54.840 0.146 0.000 1.280 32 L CB -0.555 41.554 42.059 0.083 0.000 1.779 32 L HN 0.262 nan 8.230 nan 0.000 0.887 33 L N 2.667 123.941 121.223 0.084 0.000 2.121 33 L HA 0.374 4.714 4.340 -0.000 0.000 0.200 33 L C 1.189 178.069 176.870 0.016 0.000 1.132 33 L CA 2.187 57.053 54.840 0.044 0.000 0.782 33 L CB -0.046 42.050 42.059 0.061 0.000 0.940 33 L HN 0.873 nan 8.230 nan 0.000 0.458 34 S N -0.576 115.147 115.700 0.039 0.000 3.223 34 S HA 0.248 4.718 4.470 -0.000 0.000 0.856 34 S C 0.089 174.696 174.600 0.012 0.000 1.073 34 S CA 0.928 59.145 58.200 0.029 0.000 1.177 34 S CB -1.556 61.657 63.200 0.022 0.000 0.847 34 S HN 1.995 nan 8.310 nan 0.000 0.266 35 G N 4.085 112.897 108.800 0.021 0.000 2.795 35 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.664 35 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.664 35 G C -0.599 174.310 174.900 0.015 0.000 1.381 35 G CA 0.041 45.150 45.100 0.015 0.000 0.853 35 G HN 1.030 nan 8.290 nan 0.000 0.545 36 E N -0.858 119.350 120.200 0.014 0.000 2.418 36 E HA 0.283 4.633 4.350 -0.000 0.000 0.261 36 E C 0.400 177.007 176.600 0.012 0.000 1.070 36 E CA 0.253 56.661 56.400 0.014 0.000 0.931 36 E CB 0.794 30.502 29.700 0.014 0.000 0.954 36 E HN 0.423 nan 8.360 nan 0.000 0.439 37 I N 3.048 123.627 120.570 0.015 0.000 2.321 37 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 37 I C -0.041 176.082 176.117 0.011 0.000 0.998 37 I CA -0.564 60.745 61.300 0.016 0.000 1.227 37 I CB 0.687 38.701 38.000 0.023 0.000 1.368 37 I HN 0.515 nan 8.210 nan 0.000 0.466 38 N N 2.964 121.670 118.700 0.009 0.000 3.157 38 N HA 0.296 5.036 4.740 -0.000 0.000 0.291 38 N C -0.007 175.507 175.510 0.006 0.000 1.515 38 N CA -0.770 52.284 53.050 0.006 0.000 0.807 38 N CB 0.502 38.991 38.487 0.004 0.000 1.672 38 N HN 0.209 nan 8.380 nan 0.000 0.592 39 D N -0.367 120.035 120.400 0.004 0.000 2.123 39 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 39 D C 1.461 177.763 176.300 0.004 0.000 0.992 39 D CA 1.592 55.595 54.000 0.004 0.000 0.833 39 D CB -0.363 40.437 40.800 0.001 0.000 0.954 39 D HN 0.517 nan 8.370 nan 0.000 0.455 40 S N -0.363 115.338 115.700 0.001 0.000 2.356 40 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 40 S C 2.111 176.710 174.600 -0.002 0.000 1.032 40 S CA 1.096 59.295 58.200 -0.001 0.000 1.005 40 S CB -0.245 62.953 63.200 -0.003 0.000 0.867 40 S HN 0.058 nan 8.310 nan 0.000 0.449 41 V N 2.039 121.952 119.914 -0.001 0.000 2.358 41 V HA -0.065 4.055 4.120 -0.000 0.000 0.246 41 V C 2.836 178.935 176.094 0.008 0.000 1.047 41 V CA 1.621 63.920 62.300 -0.003 0.000 1.035 41 V CB -1.340 30.482 31.823 -0.001 0.000 0.658 41 V HN 0.598 nan 8.190 nan 0.000 0.452 42 A N -0.163 122.666 122.820 0.015 0.000 1.902 42 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 42 A C 2.469 180.069 177.584 0.026 0.000 1.181 42 A CA 2.295 54.348 52.037 0.027 0.000 0.623 42 A CB -0.743 18.273 19.000 0.028 0.000 0.818 42 A HN 0.506 nan 8.150 nan 0.000 0.443 43 S N -0.453 115.257 115.700 0.017 0.000 2.419 43 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 43 S C 2.232 176.843 174.600 0.019 0.000 1.016 43 S CA 1.346 59.556 58.200 0.018 0.000 0.974 43 S CB -0.279 62.927 63.200 0.010 0.000 0.786 43 S HN 0.718 nan 8.310 nan 0.000 0.492 44 S N 1.141 116.848 115.700 0.011 0.000 2.371 44 S HA -0.013 4.457 4.470 -0.000 0.000 0.224 44 S C 1.809 176.422 174.600 0.022 0.000 1.029 44 S CA 0.574 58.777 58.200 0.004 0.000 0.978 44 S CB -0.270 62.920 63.200 -0.016 0.000 0.833 44 S HN 0.320 nan 8.310 nan 0.000 0.466 45 I N 1.743 122.331 120.570 0.030 0.000 2.179 45 I HA -0.078 4.092 4.170 -0.000 0.000 0.242 45 I C 2.476 178.635 176.117 0.071 0.000 1.088 45 I CA 0.954 62.285 61.300 0.051 0.000 1.357 45 I CB -1.699 36.333 38.000 0.055 0.000 1.051 45 I HN 0.194 nan 8.210 nan 0.000 0.409 46 V N 1.585 121.538 119.914 0.066 0.000 2.287 46 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 46 V C 2.889 179.039 176.094 0.093 0.000 1.053 46 V CA 1.971 64.318 62.300 0.079 0.000 1.027 46 V CB -1.152 30.707 31.823 0.061 0.000 0.646 46 V HN 0.475 nan 8.190 nan 0.000 0.447 47 A N -0.690 122.176 122.820 0.078 0.000 1.883 47 A HA -0.316 4.004 4.320 -0.000 0.000 0.217 47 A C 2.155 179.823 177.584 0.140 0.000 1.186 47 A CA 2.139 54.229 52.037 0.088 0.000 0.624 47 A CB -0.522 18.506 19.000 0.046 0.000 0.822 47 A HN 0.661 nan 8.150 nan 0.000 0.444 48 Q N -0.480 119.398 119.800 0.129 0.000 2.167 48 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 48 Q C 2.058 178.195 176.000 0.229 0.000 0.970 48 Q CA 1.197 57.122 55.803 0.203 0.000 0.855 48 Q CB -0.309 28.514 28.738 0.142 0.000 0.911 48 Q HN 0.677 nan 8.270 nan 0.000 0.438 49 L N 0.202 121.517 121.223 0.154 0.000 2.027 49 L HA -0.182 4.158 4.340 -0.000 0.000 0.206 49 L C 2.291 179.228 176.870 0.112 0.000 1.074 49 L CA 0.992 55.905 54.840 0.122 0.000 0.745 49 L CB -0.399 41.725 42.059 0.107 0.000 0.898 49 L HN 0.263 nan 8.230 nan 0.000 0.433 50 L N -1.184 120.121 121.223 0.136 0.000 2.083 50 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 50 L C 2.600 179.545 176.870 0.126 0.000 1.083 50 L CA 1.147 56.060 54.840 0.121 0.000 0.752 50 L CB -0.568 41.575 42.059 0.139 0.000 0.899 50 L HN 0.209 nan 8.230 nan 0.000 0.433 51 F N 1.107 121.078 119.950 0.035 0.000 2.046 51 F HA -0.239 4.288 4.527 -0.000 0.000 0.297 51 F C 2.206 178.021 175.800 0.024 0.000 1.123 51 F CA 1.611 59.628 58.000 0.028 0.000 1.199 51 F CB -0.513 38.505 39.000 0.030 0.000 0.972 51 F HN -0.146 nan 8.300 nan 0.000 0.474 52 L N 0.312 121.388 121.223 -0.245 0.000 2.079 52 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 52 L C 2.575 179.297 176.870 -0.248 0.000 1.081 52 L CA 1.975 56.602 54.840 -0.356 0.000 0.752 52 L CB -0.926 41.089 42.059 -0.073 0.000 0.896 52 L HN 0.353 nan 8.230 nan 0.000 0.433 53 E N 0.405 120.527 120.200 -0.130 0.000 2.110 53 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 53 E C 2.219 178.742 176.600 -0.129 0.000 0.988 53 E CA 1.173 57.510 56.400 -0.104 0.000 0.804 53 E CB 0.021 29.680 29.700 -0.069 0.000 0.745 53 E HN 0.461 nan 8.360 nan 0.000 0.458 54 A N 1.191 123.926 122.820 -0.143 0.000 1.877 54 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 54 A C 2.029 179.509 177.584 -0.174 0.000 1.186 54 A CA 1.571 53.535 52.037 -0.122 0.000 0.620 54 A CB -0.548 18.412 19.000 -0.067 0.000 0.822 54 A HN 0.327 nan 8.150 nan 0.000 0.443 55 E N -1.267 118.737 120.200 -0.325 0.000 2.265 55 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 55 E C -0.551 175.942 176.600 -0.178 0.000 0.996 55 E CA 0.969 57.192 56.400 -0.296 0.000 0.832 55 E CB 0.165 29.560 29.700 -0.509 0.000 0.756 55 E HN 0.497 nan 8.360 nan 0.000 0.491 56 D N -1.644 118.660 120.400 -0.160 0.000 2.227 56 D HA 0.002 4.642 4.640 -0.000 0.000 0.176 56 D C -2.459 173.789 176.300 -0.087 0.000 1.228 56 D CA -0.752 53.187 54.000 -0.101 0.000 1.043 56 D CB 1.028 41.779 40.800 -0.082 0.000 1.758 56 D HN -0.133 nan 8.370 nan 0.000 0.544 57 P HA 0.021 nan 4.420 nan 0.000 0.242 57 P C 0.566 177.834 177.300 -0.053 0.000 1.197 57 P CA 0.525 63.583 63.100 -0.069 0.000 0.765 57 P CB 0.765 32.421 31.700 -0.073 0.000 0.936 58 E N -0.801 119.372 120.200 -0.044 0.000 2.332 58 E HA 0.099 4.449 4.350 -0.000 0.000 0.202 58 E C 0.705 177.292 176.600 -0.022 0.000 0.877 58 E CA 0.208 56.589 56.400 -0.031 0.000 0.979 58 E CB 0.029 29.713 29.700 -0.027 0.000 0.969 58 E HN 0.108 nan 8.360 nan 0.000 0.495 59 K N 2.800 123.187 120.400 -0.023 0.000 2.412 59 K HA 0.049 4.369 4.320 -0.000 0.000 0.281 59 K C -0.126 176.473 176.600 -0.001 0.000 1.027 59 K CA 0.053 56.334 56.287 -0.010 0.000 0.989 59 K CB 0.342 32.835 32.500 -0.012 0.000 0.935 59 K HN -0.025 nan 8.250 nan 0.000 0.475 60 D N 1.801 122.210 120.400 0.014 0.000 2.346 60 D HA 0.102 4.742 4.640 -0.000 0.000 0.236 60 D C 0.349 176.671 176.300 0.037 0.000 1.259 60 D CA 0.341 54.356 54.000 0.025 0.000 0.898 60 D CB 0.563 41.388 40.800 0.041 0.000 1.178 60 D HN 0.318 nan 8.370 nan 0.000 0.457 61 I N -0.318 120.280 120.570 0.046 0.000 2.582 61 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 61 I C 0.390 176.558 176.117 0.084 0.000 1.066 61 I CA -0.843 60.498 61.300 0.068 0.000 1.053 61 I CB 2.309 40.344 38.000 0.059 0.000 1.241 61 I HN 0.237 nan 8.210 nan 0.000 0.421 62 G N 6.230 115.110 108.800 0.135 0.000 2.504 62 G HA2 0.500 4.460 3.960 -0.000 0.000 0.326 62 G HA3 0.500 4.460 3.960 -0.000 0.000 0.326 62 G C -1.053 173.958 174.900 0.186 0.000 1.073 62 G CA -0.308 44.877 45.100 0.141 0.000 1.030 62 G HN 0.382 nan 8.290 nan 0.000 0.448 63 L N 3.776 125.035 121.223 0.059 0.000 2.259 63 L HA 0.530 4.870 4.340 -0.000 0.000 0.288 63 L C -1.063 175.826 176.870 0.032 0.000 1.051 63 L CA -1.419 53.486 54.840 0.109 0.000 0.824 63 L CB -0.167 41.934 42.059 0.070 0.000 1.206 63 L HN 0.429 nan 8.230 nan 0.000 0.429 64 Y N 5.683 126.028 120.300 0.075 0.000 2.359 64 Y HA 0.450 5.000 4.550 -0.000 0.000 0.334 64 Y C 0.251 176.187 175.900 0.059 0.000 1.058 64 Y CA -0.190 57.955 58.100 0.075 0.000 1.244 64 Y CB 0.678 39.187 38.460 0.081 0.000 1.187 64 Y HN 0.430 nan 8.280 nan 0.000 0.510 65 I N 4.049 124.703 120.570 0.139 0.000 2.389 65 I HA 0.279 4.449 4.170 -0.000 0.000 0.288 65 I C -0.446 175.727 176.117 0.094 0.000 0.999 65 I CA -0.665 60.694 61.300 0.098 0.000 1.129 65 I CB 1.437 39.469 38.000 0.054 0.000 1.288 65 I HN 0.544 nan 8.210 nan 0.000 0.444 66 N N 4.624 123.375 118.700 0.085 0.000 2.640 66 N HA 0.317 5.057 4.740 -0.000 0.000 0.262 66 N C -1.681 173.860 175.510 0.052 0.000 1.174 66 N CA -0.042 53.051 53.050 0.071 0.000 0.791 66 N CB 1.551 40.087 38.487 0.081 0.000 1.279 66 N HN 0.599 nan 8.380 nan 0.000 0.535 67 S N 2.574 118.299 115.700 0.041 0.000 2.564 67 S HA 0.674 5.144 4.470 -0.000 0.000 0.274 67 S C -2.459 172.153 174.600 0.019 0.000 1.124 67 S CA -1.138 57.080 58.200 0.030 0.000 0.869 67 S CB 1.875 65.094 63.200 0.031 0.000 1.105 67 S HN 0.338 nan 8.310 nan 0.000 0.472 68 P HA 0.345 nan 4.420 nan 0.000 0.267 68 P C 0.733 178.023 177.300 -0.017 0.000 1.289 68 P CA 0.609 63.711 63.100 0.003 0.000 0.866 68 P CB 0.312 32.022 31.700 0.017 0.000 1.309 69 G N -1.116 107.682 108.800 -0.004 0.000 2.352 69 G HA2 0.330 4.290 3.960 -0.000 0.000 0.324 69 G HA3 0.330 4.290 3.960 -0.000 0.000 0.324 69 G C -0.404 174.503 174.900 0.013 0.000 1.249 69 G CA -0.323 44.776 45.100 -0.002 0.000 1.053 69 G HN 0.548 nan 8.290 nan 0.000 0.492 70 G N -2.695 106.114 108.800 0.016 0.000 2.367 70 G HA2 0.549 4.509 3.960 -0.000 0.000 0.272 70 G HA3 0.549 4.509 3.960 -0.000 0.000 0.272 70 G C -0.612 174.292 174.900 0.006 0.000 1.271 70 G CA 0.559 45.667 45.100 0.014 0.000 0.893 70 G HN 1.830 nan 8.290 nan 0.000 0.485 71 V N 2.015 121.929 119.914 0.000 0.000 2.493 71 V HA 0.105 4.225 4.120 -0.000 0.000 0.292 71 V C 2.051 178.131 176.094 -0.024 0.000 1.016 71 V CA 0.504 62.798 62.300 -0.010 0.000 1.097 71 V CB 0.389 32.208 31.823 -0.007 0.000 0.947 71 V HN 0.607 nan 8.190 nan 0.000 0.479 72 I N 4.177 124.721 120.570 -0.044 0.000 2.087 72 I HA -0.291 3.879 4.170 -0.000 0.000 0.240 72 I C 2.657 178.733 176.117 -0.067 0.000 1.054 72 I CA 2.289 63.539 61.300 -0.083 0.000 1.311 72 I CB -0.542 37.398 38.000 -0.099 0.000 1.024 72 I HN 0.926 nan 8.210 nan 0.000 0.402 73 T N -2.398 112.132 114.554 -0.040 0.000 2.881 73 T HA -0.116 4.234 4.350 -0.000 0.000 0.270 73 T C 1.886 176.586 174.700 0.000 0.000 1.068 73 T CA 1.540 63.629 62.100 -0.019 0.000 1.131 73 T CB -0.456 68.403 68.868 -0.016 0.000 0.871 73 T HN 0.243 nan 8.240 nan 0.000 0.479 74 S N 1.465 117.165 115.700 0.000 0.000 2.368 74 S HA 0.109 4.579 4.470 -0.000 0.000 0.224 74 S C 2.455 177.077 174.600 0.036 0.000 1.029 74 S CA 0.927 59.136 58.200 0.015 0.000 0.988 74 S CB -1.016 62.190 63.200 0.011 0.000 0.838 74 S HN 0.754 nan 8.310 nan 0.000 0.462 75 G N 1.795 110.613 108.800 0.030 0.000 2.418 75 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.217 75 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.217 75 G C 1.263 176.245 174.900 0.136 0.000 1.158 75 G CA 0.535 45.676 45.100 0.068 0.000 0.771 75 G HN 0.322 nan 8.290 nan 0.000 0.545 76 L N 2.009 123.293 121.223 0.101 0.000 2.079 76 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 76 L C 3.271 180.247 176.870 0.177 0.000 1.081 76 L CA 2.056 57.017 54.840 0.203 0.000 0.752 76 L CB -0.950 41.177 42.059 0.113 0.000 0.896 76 L HN 0.441 nan 8.230 nan 0.000 0.433 77 S N -1.090 114.663 115.700 0.089 0.000 2.399 77 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 77 S C 2.036 176.679 174.600 0.072 0.000 1.022 77 S CA 1.243 59.471 58.200 0.047 0.000 0.983 77 S CB -0.667 62.547 63.200 0.023 0.000 0.803 77 S HN 0.441 nan 8.310 nan 0.000 0.480 78 I N 0.187 120.828 120.570 0.118 0.000 2.286 78 I HA -0.077 4.093 4.170 -0.000 0.000 0.245 78 I C 2.518 178.749 176.117 0.189 0.000 1.104 78 I CA 1.564 62.943 61.300 0.133 0.000 1.397 78 I CB -0.552 37.527 38.000 0.132 0.000 1.072 78 I HN 0.368 nan 8.210 nan 0.000 0.417 79 Y N 2.065 122.428 120.300 0.105 0.000 2.128 79 Y HA -0.340 4.210 4.550 -0.000 0.000 0.284 79 Y C 2.204 178.156 175.900 0.087 0.000 1.154 79 Y CA 1.740 59.910 58.100 0.117 0.000 1.149 79 Y CB -0.034 38.564 38.460 0.229 0.000 0.976 79 Y HN 0.154 nan 8.280 nan 0.000 0.505 80 D N -0.521 119.782 120.400 -0.161 0.000 2.183 80 D HA -0.111 4.529 4.640 -0.000 0.000 0.203 80 D C 2.111 178.365 176.300 -0.077 0.000 0.969 80 D CA 1.689 55.518 54.000 -0.284 0.000 0.842 80 D CB -0.269 40.393 40.800 -0.230 0.000 0.957 80 D HN 0.388 nan 8.370 nan 0.000 0.484 81 T N 0.722 115.282 114.554 0.010 0.000 2.821 81 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 81 T C 2.124 176.910 174.700 0.144 0.000 1.046 81 T CA 0.779 62.948 62.100 0.116 0.000 1.139 81 T CB -0.062 68.868 68.868 0.104 0.000 0.871 81 T HN 0.137 nan 8.240 nan 0.000 0.454 82 M N 1.372 121.027 119.600 0.091 0.000 2.065 82 M HA -0.128 4.352 4.480 -0.000 0.000 0.259 82 M C 1.943 178.277 176.300 0.056 0.000 1.069 82 M CA 1.808 57.156 55.300 0.079 0.000 1.110 82 M CB -0.573 32.086 32.600 0.098 0.000 1.328 82 M HN 0.266 nan 8.290 nan 0.000 0.405 83 N N -0.888 117.824 118.700 0.020 0.000 2.494 83 N HA -0.071 4.669 4.740 -0.000 0.000 0.182 83 N C 1.307 176.862 175.510 0.076 0.000 1.076 83 N CA 0.217 53.270 53.050 0.005 0.000 0.908 83 N CB 0.042 38.478 38.487 -0.086 0.000 0.967 83 N HN 0.172 nan 8.380 nan 0.000 0.449 84 F N 2.316 122.224 119.950 -0.070 0.000 2.270 84 F HA 0.206 4.733 4.527 0.000 0.000 0.295 84 F C 0.925 176.706 175.800 -0.031 0.000 1.087 84 F CA -0.092 57.877 58.000 -0.051 0.000 1.365 84 F CB -0.067 38.906 39.000 -0.046 0.000 1.056 84 F HN -0.169 nan 8.300 nan 0.000 0.506 85 I N -1.248 119.282 120.570 -0.066 0.000 2.886 85 I HA 0.243 4.413 4.170 -0.000 0.000 0.299 85 I C 1.380 177.424 176.117 -0.122 0.000 1.044 85 I CA -0.688 60.516 61.300 -0.160 0.000 1.310 85 I CB 0.868 38.839 38.000 -0.049 0.000 1.441 85 I HN -0.027 nan 8.210 nan 0.000 0.578 86 R N 1.314 121.739 120.500 -0.125 0.000 2.062 86 R HA 0.146 4.486 4.340 -0.000 0.000 0.226 86 R C -1.492 174.775 176.300 -0.055 0.000 1.125 86 R CA 0.209 56.256 56.100 -0.090 0.000 0.966 86 R CB -1.570 28.675 30.300 -0.092 0.000 0.861 86 R HN 0.625 nan 8.270 nan 0.000 0.433 87 P HA -0.069 nan 4.420 nan 0.000 0.266 87 P C -0.881 176.410 177.300 -0.016 0.000 1.193 87 P CA 0.634 63.717 63.100 -0.028 0.000 0.770 87 P CB 0.444 32.128 31.700 -0.026 0.000 0.836 88 D N 1.000 121.394 120.400 -0.010 0.000 2.350 88 D HA 0.156 4.796 4.640 -0.000 0.000 0.249 88 D C -0.202 176.099 176.300 0.001 0.000 1.119 88 D CA 0.042 54.037 54.000 -0.008 0.000 0.886 88 D CB 1.285 42.080 40.800 -0.008 0.000 1.195 88 D HN 0.056 nan 8.370 nan 0.000 0.437 89 V N 2.574 122.487 119.914 -0.002 0.000 2.275 89 V HA 0.072 4.192 4.120 -0.000 0.000 0.272 89 V C 0.592 176.670 176.094 -0.026 0.000 1.028 89 V CA -0.536 61.767 62.300 0.005 0.000 0.810 89 V CB 1.132 32.969 31.823 0.022 0.000 1.043 89 V HN 0.446 nan 8.190 nan 0.000 0.453 90 S N 4.268 119.951 115.700 -0.027 0.000 2.592 90 S HA 0.528 4.998 4.470 -0.000 0.000 0.271 90 S C 0.335 174.872 174.600 -0.104 0.000 1.326 90 S CA -0.097 58.049 58.200 -0.090 0.000 1.024 90 S CB 0.889 64.091 63.200 0.002 0.000 0.921 90 S HN 0.933 nan 8.310 nan 0.000 0.527 91 T N 1.599 116.043 114.554 -0.183 0.000 2.863 91 T HA 0.722 5.072 4.350 -0.000 0.000 0.285 91 T C -0.890 173.717 174.700 -0.154 0.000 1.009 91 T CA -0.755 61.256 62.100 -0.149 0.000 0.989 91 T CB 0.848 69.644 68.868 -0.120 0.000 1.004 91 T HN 0.373 nan 8.240 nan 0.000 0.455 92 I N 2.018 122.472 120.570 -0.192 0.000 2.468 92 I HA 0.365 4.535 4.170 -0.000 0.000 0.285 92 I C -0.012 176.070 176.117 -0.058 0.000 1.039 92 I CA -0.763 60.447 61.300 -0.151 0.000 1.074 92 I CB 1.544 39.265 38.000 -0.466 0.000 1.228 92 I HN 0.929 nan 8.210 nan 0.000 0.436 93 C N 8.743 128.052 119.300 0.016 0.000 2.373 93 C HA 0.757 5.217 4.460 -0.000 0.000 0.354 93 C C 0.299 175.339 174.990 0.083 0.000 1.249 93 C CA -0.535 58.512 59.018 0.047 0.000 1.784 93 C CB -1.419 26.340 27.740 0.031 0.000 2.408 93 C HN 0.730 nan 8.230 nan 0.000 0.542 94 I N 5.129 125.767 120.570 0.113 0.000 2.530 94 I HA 0.788 4.958 4.170 -0.000 0.000 0.297 94 I C 0.749 176.924 176.117 0.096 0.000 1.011 94 I CA 0.223 61.597 61.300 0.123 0.000 1.107 94 I CB 1.675 39.778 38.000 0.172 0.000 1.285 94 I HN 0.907 nan 8.210 nan 0.000 0.436 95 G N 4.914 113.765 108.800 0.085 0.000 5.206 95 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.328 95 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.328 95 G C 0.040 174.976 174.900 0.060 0.000 1.382 95 G CA 0.949 46.090 45.100 0.068 0.000 0.994 95 G HN 1.282 nan 8.290 nan 0.000 0.800 96 Q N -1.098 118.735 119.800 0.056 0.000 2.687 96 Q HA 0.682 5.022 4.340 -0.000 0.000 0.295 96 Q C -1.286 174.735 176.000 0.036 0.000 0.920 96 Q CA -0.284 55.547 55.803 0.046 0.000 0.766 96 Q CB 1.508 30.276 28.738 0.050 0.000 1.467 96 Q HN 2.146 nan 8.270 nan 0.000 0.415 97 A N 0.519 123.350 122.820 0.019 0.000 2.611 97 A HA 0.798 5.118 4.320 -0.000 0.000 0.282 97 A C -1.302 176.265 177.584 -0.028 0.000 1.114 97 A CA 0.167 52.207 52.037 0.005 0.000 0.800 97 A CB 0.964 19.967 19.000 0.006 0.000 1.325 97 A HN 1.007 nan 8.150 nan 0.000 0.411 98 A N 1.429 124.220 122.820 -0.049 0.000 2.386 98 A HA 0.964 5.284 4.320 -0.000 0.000 0.308 98 A C 0.842 178.330 177.584 -0.160 0.000 1.128 98 A CA 0.398 52.354 52.037 -0.134 0.000 0.789 98 A CB 0.874 19.786 19.000 -0.146 0.000 1.325 98 A HN 2.625 nan 8.150 nan 0.000 0.437 99 S N -0.455 115.057 115.700 -0.314 0.000 4.054 99 S HA -0.348 4.122 4.470 -0.000 0.000 0.618 99 S C 1.470 176.045 174.600 -0.042 0.000 2.026 99 S CA 2.705 60.739 58.200 -0.278 0.000 4.205 99 S CB -1.354 61.717 63.200 -0.215 0.000 0.233 99 S HN 2.120 nan 8.310 nan 0.000 0.612 100 M N 2.676 122.274 119.600 -0.003 0.000 2.446 100 M HA 0.171 4.651 4.480 -0.000 0.000 0.263 100 M C 1.834 178.186 176.300 0.086 0.000 1.066 100 M CA 2.586 57.907 55.300 0.036 0.000 1.087 100 M CB -1.323 31.277 32.600 -0.000 0.000 1.406 100 M HN 0.643 nan 8.290 nan 0.000 0.459 101 G N -0.779 108.042 108.800 0.036 0.000 2.402 101 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.216 101 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.216 101 G C 1.523 176.448 174.900 0.042 0.000 1.162 101 G CA 0.770 45.893 45.100 0.037 0.000 0.777 101 G HN 0.631 nan 8.290 nan 0.000 0.539 102 A N 0.167 123.004 122.820 0.028 0.000 1.929 102 A HA 0.159 4.479 4.320 -0.000 0.000 0.216 102 A C 2.123 179.738 177.584 0.051 0.000 1.176 102 A CA 1.297 53.347 52.037 0.020 0.000 0.628 102 A CB -0.489 18.507 19.000 -0.007 0.000 0.816 102 A HN 0.345 nan 8.150 nan 0.000 0.444 103 F N 0.736 120.648 119.950 -0.063 0.000 2.069 103 F HA -0.169 4.358 4.527 0.000 0.000 0.298 103 F C 1.952 177.685 175.800 -0.112 0.000 1.113 103 F CA 1.850 59.794 58.000 -0.094 0.000 1.214 103 F CB -0.228 38.710 39.000 -0.102 0.000 0.978 103 F HN 0.134 nan 8.300 nan 0.000 0.474 104 L N -0.455 120.833 121.223 0.107 0.000 2.131 104 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 104 L C 2.388 179.226 176.870 -0.053 0.000 1.092 104 L CA 0.754 55.610 54.840 0.028 0.000 0.759 104 L CB -0.770 41.352 42.059 0.104 0.000 0.903 104 L HN 0.292 nan 8.230 nan 0.000 0.435 105 L N 0.108 121.303 121.223 -0.046 0.000 2.046 105 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 105 L C 2.772 179.572 176.870 -0.116 0.000 1.077 105 L CA 2.249 57.050 54.840 -0.066 0.000 0.747 105 L CB -0.597 41.438 42.059 -0.041 0.000 0.896 105 L HN 0.335 nan 8.230 nan 0.000 0.432 106 S N -2.526 113.083 115.700 -0.153 0.000 2.453 106 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 106 S C 1.899 176.362 174.600 -0.228 0.000 1.005 106 S CA 0.871 58.960 58.200 -0.185 0.000 0.949 106 S CB -1.506 61.575 63.200 -0.198 0.000 0.774 106 S HN 0.519 nan 8.310 nan 0.000 0.510 107 C N 2.432 121.567 119.300 -0.276 0.000 2.539 107 C HA 0.380 4.840 4.460 -0.000 0.000 0.271 107 C C 1.794 176.745 174.990 -0.064 0.000 1.412 107 C CA -0.706 58.193 59.018 -0.199 0.000 1.729 107 C CB -2.072 25.542 27.740 -0.211 0.000 1.739 107 C HN 0.723 nan 8.230 nan 0.000 0.570 108 G N 0.275 109.015 108.800 -0.100 0.000 2.667 108 G HA2 0.434 4.394 3.960 -0.000 0.000 0.250 108 G HA3 0.434 4.394 3.960 -0.000 0.000 0.250 108 G C 0.140 174.980 174.900 -0.100 0.000 1.212 108 G CA 0.133 45.175 45.100 -0.097 0.000 0.874 108 G HN 0.616 nan 8.290 nan 0.000 0.561 109 A N 1.145 123.908 122.820 -0.095 0.000 2.548 109 A HA 0.309 4.629 4.320 -0.000 0.000 0.247 109 A C 0.839 178.353 177.584 -0.117 0.000 1.067 109 A CA -0.080 51.908 52.037 -0.082 0.000 0.757 109 A CB 0.106 19.067 19.000 -0.064 0.000 0.996 109 A HN 0.476 nan 8.150 nan 0.000 0.504 110 K N 1.554 121.902 120.400 -0.086 0.000 2.504 110 K HA 0.129 4.449 4.320 -0.000 0.000 0.278 110 K C 1.426 177.970 176.600 -0.094 0.000 1.025 110 K CA 1.448 57.682 56.287 -0.088 0.000 1.093 110 K CB -0.018 32.448 32.500 -0.056 0.000 0.873 110 K HN 1.643 nan 8.250 nan 0.000 0.483 111 G N 3.167 111.897 108.800 -0.117 0.000 2.225 111 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 111 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 111 G C 0.413 175.200 174.900 -0.189 0.000 0.988 111 G CA 0.405 45.450 45.100 -0.092 0.000 0.625 111 G HN 0.552 nan 8.290 nan 0.000 0.527 112 K N 0.234 120.423 120.400 -0.352 0.000 2.758 112 K HA 0.289 4.609 4.320 -0.000 0.000 0.208 112 K C 0.377 176.293 176.600 -1.141 0.000 1.091 112 K CA -0.379 55.485 56.287 -0.705 0.000 1.059 112 K CB 0.709 33.058 32.500 -0.251 0.000 0.801 112 K HN 0.237 nan 8.250 nan 0.000 0.470 113 R N 0.909 120.825 120.500 -0.973 0.000 2.265 113 R HA 0.391 4.731 4.340 -0.000 0.000 0.328 113 R C -0.856 175.038 176.300 -0.677 0.000 0.969 113 R CA -0.364 55.338 56.100 -0.663 0.000 0.832 113 R CB 0.549 30.656 30.300 -0.322 0.000 1.139 113 R HN -0.070 nan 8.270 nan 0.000 0.457 114 F N -0.255 119.653 119.950 -0.070 0.000 2.679 114 F HA 0.675 5.202 4.527 -0.000 0.000 0.341 114 F C 0.439 176.204 175.800 -0.059 0.000 1.095 114 F CA -1.111 56.852 58.000 -0.062 0.000 1.004 114 F CB 1.865 40.823 39.000 -0.071 0.000 1.388 114 F HN 0.304 nan 8.300 nan 0.000 0.505 115 S N 0.270 116.085 115.700 0.191 0.000 2.552 115 S HA 0.674 5.144 4.470 -0.000 0.000 0.272 115 S C -1.964 172.676 174.600 0.067 0.000 1.150 115 S CA -0.574 57.681 58.200 0.092 0.000 0.849 115 S CB 0.874 64.105 63.200 0.051 0.000 1.113 115 S HN 0.420 nan 8.310 nan 0.000 0.458 116 L N 3.641 124.899 121.223 0.058 0.000 2.421 116 L HA 0.502 4.842 4.340 -0.000 0.000 0.263 116 L C -1.381 175.488 176.870 -0.002 0.000 1.122 116 L CA -1.667 53.199 54.840 0.044 0.000 0.804 116 L CB 0.026 42.133 42.059 0.081 0.000 1.150 116 L HN 0.488 nan 8.230 nan 0.000 0.457 117 P HA -0.203 nan 4.420 nan 0.000 0.217 117 P C 0.703 177.772 177.300 -0.385 0.000 1.158 117 P CA 1.736 64.680 63.100 -0.261 0.000 0.887 117 P CB 0.060 31.534 31.700 -0.378 0.000 0.792 118 H N -2.144 116.935 119.070 0.014 0.000 2.520 118 H HA 0.314 4.870 4.556 -0.000 0.000 0.284 118 H C 0.428 175.762 175.328 0.010 0.000 1.037 118 H CA -0.029 56.024 56.048 0.008 0.000 1.168 118 H CB 0.011 29.777 29.762 0.006 0.000 1.497 118 H HN 0.115 nan 8.280 nan 0.000 0.547 119 S N 1.699 117.444 115.700 0.074 0.000 2.593 119 S HA 0.261 4.731 4.470 -0.000 0.000 0.269 119 S C 0.905 175.527 174.600 0.036 0.000 1.334 119 S CA -0.569 57.667 58.200 0.060 0.000 1.015 119 S CB 1.119 64.348 63.200 0.049 0.000 0.912 119 S HN 0.567 nan 8.310 nan 0.000 0.541 120 R N 0.400 120.922 120.500 0.038 0.000 2.740 120 R HA 0.770 5.110 4.340 -0.000 0.000 0.282 120 R C -1.581 174.734 176.300 0.025 0.000 0.969 120 R CA -0.706 55.413 56.100 0.031 0.000 0.918 120 R CB 0.710 31.042 30.300 0.052 0.000 1.175 120 R HN 0.477 nan 8.270 nan 0.000 0.464 121 I N 3.043 123.607 120.570 -0.010 0.000 2.509 121 I HA 0.445 4.615 4.170 -0.000 0.000 0.293 121 I C -0.599 175.448 176.117 -0.118 0.000 1.020 121 I CA -0.902 60.367 61.300 -0.052 0.000 1.088 121 I CB 2.240 40.201 38.000 -0.064 0.000 1.267 121 I HN 0.566 nan 8.210 nan 0.000 0.430 122 M N 8.036 127.537 119.600 -0.166 0.000 2.271 122 M HA 0.579 5.059 4.480 -0.000 0.000 0.285 122 M C -1.713 174.426 176.300 -0.269 0.000 1.059 122 M CA -0.553 54.548 55.300 -0.332 0.000 0.940 122 M CB 2.076 34.291 32.600 -0.642 0.000 1.636 122 M HN 0.600 nan 8.290 nan 0.000 0.460 123 I N 2.221 122.686 120.570 -0.174 0.000 2.693 123 I HA 0.783 4.953 4.170 -0.000 0.000 0.303 123 I C -0.761 175.380 176.117 0.040 0.000 1.025 123 I CA -0.563 60.709 61.300 -0.046 0.000 1.086 123 I CB 2.326 40.374 38.000 0.080 0.000 1.268 123 I HN 0.952 nan 8.210 nan 0.000 0.440 124 H N 1.840 120.900 119.070 -0.016 0.000 2.917 124 H HA 0.437 4.993 4.556 -0.000 0.000 0.269 124 H C -1.678 173.638 175.328 -0.020 0.000 1.488 124 H CA -1.184 54.849 56.048 -0.026 0.000 1.173 124 H CB 1.152 30.879 29.762 -0.058 0.000 1.868 124 H HN 0.773 nan 8.280 nan 0.000 0.600 125 Q N 0.328 120.064 119.800 -0.106 0.000 2.180 125 Q HA 0.567 4.907 4.340 -0.000 0.000 0.241 125 Q C -2.775 172.995 176.000 -0.383 0.000 0.970 125 Q CA -2.039 53.665 55.803 -0.166 0.000 0.919 125 Q CB 1.519 30.185 28.738 -0.120 0.000 1.222 125 Q HN 0.311 nan 8.270 nan 0.000 0.482 126 P HA 0.044 nan 4.420 nan 0.000 0.268 126 P C -1.163 176.010 177.300 -0.212 0.000 1.208 126 P CA 0.246 63.229 63.100 -0.195 0.000 0.777 126 P CB 0.400 32.030 31.700 -0.117 0.000 0.875 127 L N 1.311 122.440 121.223 -0.158 0.000 2.381 127 L HA 0.856 5.196 4.340 -0.000 0.000 0.268 127 L C 0.656 177.487 176.870 -0.064 0.000 0.997 127 L CA -0.217 54.556 54.840 -0.112 0.000 0.818 127 L CB 2.375 44.379 42.059 -0.091 0.000 1.310 127 L HN 0.569 nan 8.230 nan 0.000 0.416 128 G N 0.523 109.293 108.800 -0.049 0.000 2.570 128 G HA2 0.717 4.677 3.960 -0.000 0.000 0.310 128 G HA3 0.717 4.677 3.960 -0.000 0.000 0.310 128 G C -1.558 173.326 174.900 -0.026 0.000 1.266 128 G CA -0.042 45.037 45.100 -0.035 0.000 0.825 128 G HN 0.845 nan 8.290 nan 0.000 0.483 129 G N -1.716 107.071 108.800 -0.022 0.000 2.704 129 G HA2 0.911 4.871 3.960 -0.000 0.000 0.293 129 G HA3 0.911 4.871 3.960 -0.000 0.000 0.293 129 G C -1.157 173.734 174.900 -0.016 0.000 1.421 129 G CA 0.449 45.539 45.100 -0.017 0.000 0.870 129 G HN 1.915 nan 8.290 nan 0.000 0.492 130 A N 0.572 123.384 122.820 -0.014 0.000 2.589 130 A HA 0.902 5.222 4.320 -0.000 0.000 0.296 130 A C -0.946 176.632 177.584 -0.010 0.000 1.062 130 A CA -0.589 51.441 52.037 -0.012 0.000 0.686 130 A CB 1.886 20.878 19.000 -0.014 0.000 1.282 130 A HN 1.383 nan 8.150 nan 0.000 0.404 131 Q N 0.939 120.734 119.800 -0.009 0.000 2.426 131 Q HA 0.720 5.060 4.340 -0.000 0.000 0.278 131 Q C -0.125 175.871 176.000 -0.007 0.000 1.007 131 Q CA -0.601 55.198 55.803 -0.007 0.000 0.850 131 Q CB 1.680 30.415 28.738 -0.006 0.000 1.427 131 Q HN 2.571 nan 8.270 nan 0.000 0.391 132 G N 0.897 109.694 108.800 -0.006 0.000 2.250 132 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.252 132 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.252 132 G C -1.370 173.526 174.900 -0.005 0.000 1.325 132 G CA -0.901 44.195 45.100 -0.005 0.000 1.091 132 G HN 0.612 nan 8.290 nan 0.000 0.476 133 Q N 0.200 119.997 119.800 -0.005 0.000 2.392 133 Q HA 0.456 4.796 4.340 -0.000 0.000 0.262 133 Q C 1.753 177.749 176.000 -0.006 0.000 1.003 133 Q CA 0.205 56.005 55.803 -0.005 0.000 0.888 133 Q CB 1.305 30.040 28.738 -0.005 0.000 1.260 133 Q HN 1.136 nan 8.270 nan 0.000 0.435 134 A N 2.183 125.000 122.820 -0.006 0.000 1.958 134 A HA -0.237 4.083 4.320 -0.000 0.000 0.221 134 A C 2.120 179.700 177.584 -0.006 0.000 1.178 134 A CA 2.252 54.285 52.037 -0.006 0.000 0.642 134 A CB -0.421 18.576 19.000 -0.005 0.000 0.816 134 A HN 0.724 nan 8.150 nan 0.000 0.453 135 S N -0.083 115.614 115.700 -0.006 0.000 2.383 135 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 135 S C 1.517 176.112 174.600 -0.007 0.000 1.026 135 S CA 1.267 59.464 58.200 -0.006 0.000 0.981 135 S CB -0.348 62.849 63.200 -0.005 0.000 0.818 135 S HN 0.643 nan 8.310 nan 0.000 0.472 136 D N 1.125 121.520 120.400 -0.007 0.000 2.224 136 D HA 0.061 4.701 4.640 -0.000 0.000 0.205 136 D C 1.782 178.077 176.300 -0.009 0.000 0.965 136 D CA 0.659 54.654 54.000 -0.008 0.000 0.852 136 D CB -0.122 40.673 40.800 -0.007 0.000 0.947 136 D HN 0.374 nan 8.370 nan 0.000 0.494 137 I N 1.031 121.596 120.570 -0.009 0.000 2.286 137 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 137 I C 2.549 178.660 176.117 -0.011 0.000 1.104 137 I CA 0.760 62.054 61.300 -0.010 0.000 1.397 137 I CB -0.128 37.866 38.000 -0.010 0.000 1.072 137 I HN -0.059 nan 8.210 nan 0.000 0.417 138 E N 1.826 122.020 120.200 -0.010 0.000 2.085 138 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 138 E C 2.289 178.882 176.600 -0.011 0.000 0.994 138 E CA 1.450 57.844 56.400 -0.010 0.000 0.801 138 E CB -0.054 29.641 29.700 -0.009 0.000 0.743 138 E HN 0.452 nan 8.360 nan 0.000 0.453 139 I N 0.226 120.789 120.570 -0.010 0.000 2.226 139 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 139 I C 2.103 178.212 176.117 -0.013 0.000 1.100 139 I CA 0.630 61.923 61.300 -0.011 0.000 1.374 139 I CB -0.123 37.872 38.000 -0.009 0.000 1.057 139 I HN 0.226 nan 8.210 nan 0.000 0.413 140 I N -0.038 120.524 120.570 -0.014 0.000 2.286 140 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 140 I C 2.757 178.863 176.117 -0.019 0.000 1.104 140 I CA 1.317 62.607 61.300 -0.016 0.000 1.397 140 I CB -0.581 37.409 38.000 -0.016 0.000 1.072 140 I HN 0.104 nan 8.210 nan 0.000 0.417 141 S N 0.369 116.058 115.700 -0.018 0.000 2.370 141 S HA -0.245 4.225 4.470 -0.000 0.000 0.226 141 S C 1.928 176.516 174.600 -0.020 0.000 1.033 141 S CA 2.161 60.349 58.200 -0.020 0.000 1.011 141 S CB -0.578 62.611 63.200 -0.018 0.000 0.852 141 S HN 0.548 nan 8.310 nan 0.000 0.457 142 N N 0.205 118.895 118.700 -0.017 0.000 2.084 142 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 142 N C 1.864 177.363 175.510 -0.017 0.000 1.030 142 N CA 1.378 54.418 53.050 -0.015 0.000 0.849 142 N CB -0.214 38.266 38.487 -0.012 0.000 1.012 142 N HN 0.440 nan 8.380 nan 0.000 0.423 143 E N 1.551 121.741 120.200 -0.018 0.000 2.110 143 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 143 E C 1.741 178.326 176.600 -0.025 0.000 0.988 143 E CA 0.810 57.199 56.400 -0.019 0.000 0.804 143 E CB -0.227 29.462 29.700 -0.018 0.000 0.745 143 E HN 0.390 nan 8.360 nan 0.000 0.458 144 I N -0.305 120.248 120.570 -0.029 0.000 2.315 144 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 144 I C 1.924 178.018 176.117 -0.038 0.000 1.117 144 I CA 0.769 62.046 61.300 -0.038 0.000 1.404 144 I CB 0.036 38.011 38.000 -0.041 0.000 1.071 144 I HN 0.182 nan 8.210 nan 0.000 0.419 145 L N 0.328 121.533 121.223 -0.031 0.000 2.046 145 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 145 L C 2.733 179.589 176.870 -0.023 0.000 1.077 145 L CA 1.357 56.180 54.840 -0.027 0.000 0.747 145 L CB -0.664 41.382 42.059 -0.022 0.000 0.896 145 L HN 0.191 nan 8.230 nan 0.000 0.432 146 R N -0.057 120.431 120.500 -0.020 0.000 2.096 146 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 146 R C 2.272 178.562 176.300 -0.018 0.000 1.127 146 R CA 1.190 57.281 56.100 -0.014 0.000 0.968 146 R CB -0.356 29.938 30.300 -0.011 0.000 0.861 146 R HN 0.347 nan 8.270 nan 0.000 0.440 147 L N 0.575 121.780 121.223 -0.031 0.000 2.109 147 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 147 L C 2.619 179.456 176.870 -0.054 0.000 1.086 147 L CA 1.151 55.963 54.840 -0.047 0.000 0.760 147 L CB -0.363 41.658 42.059 -0.063 0.000 0.910 147 L HN 0.157 nan 8.230 nan 0.000 0.437 148 K N 0.427 120.799 120.400 -0.047 0.000 2.026 148 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 148 K C 2.051 178.641 176.600 -0.017 0.000 1.048 148 K CA 1.562 57.824 56.287 -0.042 0.000 0.929 148 K CB -0.310 32.166 32.500 -0.041 0.000 0.713 148 K HN 0.318 nan 8.250 nan 0.000 0.439 149 G N 1.525 110.319 108.800 -0.009 0.000 2.402 149 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 149 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 149 G C 1.441 176.354 174.900 0.022 0.000 1.162 149 G CA 0.783 45.886 45.100 0.006 0.000 0.777 149 G HN 0.323 nan 8.290 nan 0.000 0.539 150 L N 0.352 121.587 121.223 0.019 0.000 1.989 150 L HA 0.014 4.354 4.340 -0.000 0.000 0.211 150 L C 2.834 179.751 176.870 0.077 0.000 1.071 150 L CA 1.887 56.754 54.840 0.044 0.000 0.749 150 L CB -0.281 41.798 42.059 0.033 0.000 0.890 150 L HN 0.208 nan 8.230 nan 0.000 0.431 151 M N -0.795 118.825 119.600 0.034 0.000 2.229 151 M HA -0.143 4.337 4.480 -0.000 0.000 0.264 151 M C 1.852 178.261 176.300 0.183 0.000 1.063 151 M CA 1.150 56.506 55.300 0.093 0.000 1.114 151 M CB -0.580 31.917 32.600 -0.171 0.000 1.387 151 M HN 0.345 nan 8.290 nan 0.000 0.420 152 N N 0.567 119.324 118.700 0.094 0.000 2.188 152 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 152 N C 1.930 177.488 175.510 0.080 0.000 1.018 152 N CA 1.927 55.029 53.050 0.086 0.000 0.858 152 N CB -0.397 38.118 38.487 0.047 0.000 0.989 152 N HN 0.398 nan 8.380 nan 0.000 0.426 153 S N 0.524 116.267 115.700 0.072 0.000 2.355 153 S HA 0.003 4.473 4.470 -0.000 0.000 0.222 153 S C 2.125 176.762 174.600 0.060 0.000 1.031 153 S CA 0.593 58.826 58.200 0.055 0.000 0.993 153 S CB -0.650 62.581 63.200 0.051 0.000 0.859 153 S HN 0.240 nan 8.310 nan 0.000 0.453 154 I N 0.856 121.487 120.570 0.102 0.000 2.286 154 I HA -0.121 4.049 4.170 -0.000 0.000 0.248 154 I C 2.508 178.605 176.117 -0.032 0.000 1.115 154 I CA 0.890 62.228 61.300 0.064 0.000 1.392 154 I CB -0.376 37.709 38.000 0.142 0.000 1.065 154 I HN 0.265 nan 8.210 nan 0.000 0.418 155 L N 0.992 122.242 121.223 0.046 0.000 2.056 155 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 155 L C 2.598 179.465 176.870 -0.005 0.000 1.078 155 L CA 2.070 56.914 54.840 0.007 0.000 0.749 155 L CB -0.862 41.282 42.059 0.142 0.000 0.901 155 L HN 0.185 nan 8.230 nan 0.000 0.433 156 A N -1.577 121.250 122.820 0.011 0.000 1.933 156 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 156 A C 2.250 179.809 177.584 -0.042 0.000 1.175 156 A CA 1.519 53.543 52.037 -0.022 0.000 0.628 156 A CB -0.565 18.429 19.000 -0.010 0.000 0.814 156 A HN 0.516 nan 8.150 nan 0.000 0.444 157 Q N 0.244 120.027 119.800 -0.029 0.000 2.119 157 Q HA -0.145 4.195 4.340 -0.000 0.000 0.201 157 Q C 1.346 177.314 176.000 -0.055 0.000 0.972 157 Q CA 1.628 57.413 55.803 -0.031 0.000 0.847 157 Q CB -0.334 28.399 28.738 -0.008 0.000 0.903 157 Q HN 0.683 nan 8.270 nan 0.000 0.433 158 N N -0.314 118.335 118.700 -0.085 0.000 2.409 158 N HA -0.064 4.676 4.740 -0.000 0.000 0.179 158 N C 1.586 177.043 175.510 -0.088 0.000 1.032 158 N CA 1.219 54.206 53.050 -0.106 0.000 0.898 158 N CB 0.089 38.466 38.487 -0.183 0.000 0.971 158 N HN 0.271 nan 8.380 nan 0.000 0.441 159 S N -1.788 113.862 115.700 -0.083 0.000 2.497 159 S HA 0.332 4.802 4.470 -0.000 0.000 0.218 159 S C 1.483 176.011 174.600 -0.121 0.000 1.023 159 S CA 0.521 58.664 58.200 -0.094 0.000 0.913 159 S CB 0.706 63.843 63.200 -0.105 0.000 0.800 159 S HN 0.310 nan 8.310 nan 0.000 0.505 160 G N 0.841 109.577 108.800 -0.107 0.000 2.175 160 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.244 160 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.244 160 G C -0.012 174.811 174.900 -0.127 0.000 0.982 160 G CA -0.004 45.037 45.100 -0.099 0.000 0.641 160 G HN 0.490 nan 8.290 nan 0.000 0.527 161 Q N 0.975 120.665 119.800 -0.183 0.000 2.368 161 Q HA 0.514 4.854 4.340 -0.000 0.000 0.237 161 Q C 0.940 176.873 176.000 -0.112 0.000 0.987 161 Q CA 0.544 56.223 55.803 -0.207 0.000 0.896 161 Q CB 1.313 29.847 28.738 -0.340 0.000 1.241 161 Q HN 0.820 nan 8.270 nan 0.000 0.485 162 S N 0.135 115.783 115.700 -0.086 0.000 2.601 162 S HA 0.119 4.589 4.470 -0.000 0.000 0.271 162 S C 1.023 175.603 174.600 -0.034 0.000 1.305 162 S CA -0.699 57.472 58.200 -0.049 0.000 1.022 162 S CB 0.695 63.871 63.200 -0.039 0.000 0.940 162 S HN 0.589 nan 8.310 nan 0.000 0.525 163 L N 1.522 122.734 121.223 -0.019 0.000 2.129 163 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 163 L C 2.474 179.341 176.870 -0.005 0.000 1.087 163 L CA 2.276 57.113 54.840 -0.005 0.000 0.757 163 L CB -0.990 41.068 42.059 -0.000 0.000 0.896 163 L HN 1.027 nan 8.230 nan 0.000 0.434 164 E N -1.294 118.898 120.200 -0.012 0.000 2.072 164 E HA -0.293 4.057 4.350 -0.000 0.000 0.191 164 E C 2.139 178.730 176.600 -0.015 0.000 0.985 164 E CA 1.107 57.499 56.400 -0.013 0.000 0.801 164 E CB -0.020 29.671 29.700 -0.015 0.000 0.750 164 E HN 0.569 nan 8.360 nan 0.000 0.452 165 Q N 0.446 120.235 119.800 -0.018 0.000 2.079 165 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 165 Q C 2.006 178.016 176.000 0.015 0.000 0.974 165 Q CA 1.249 57.045 55.803 -0.012 0.000 0.840 165 Q CB -0.088 28.633 28.738 -0.030 0.000 0.898 165 Q HN 0.317 nan 8.270 nan 0.000 0.430 166 I N 0.292 120.880 120.570 0.031 0.000 2.202 166 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 166 I C 2.152 178.288 176.117 0.031 0.000 1.091 166 I CA 1.409 62.755 61.300 0.077 0.000 1.368 166 I CB -1.759 36.288 38.000 0.077 0.000 1.058 166 I HN 0.275 nan 8.210 nan 0.000 0.410 167 A N 0.738 123.564 122.820 0.010 0.000 1.940 167 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 167 A C 2.473 180.041 177.584 -0.027 0.000 1.176 167 A CA 2.077 54.111 52.037 -0.005 0.000 0.631 167 A CB -0.585 18.411 19.000 -0.007 0.000 0.814 167 A HN 0.428 nan 8.150 nan 0.000 0.446 168 K N -0.553 119.824 120.400 -0.039 0.000 2.001 168 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 168 K C 1.120 177.644 176.600 -0.127 0.000 1.048 168 K CA 1.680 57.926 56.287 -0.067 0.000 0.932 168 K CB -0.206 32.257 32.500 -0.060 0.000 0.715 168 K HN 0.361 nan 8.250 nan 0.000 0.437 169 D N -0.064 120.223 120.400 -0.188 0.000 2.269 169 D HA -0.088 4.552 4.640 -0.000 0.000 0.208 169 D C 1.574 177.696 176.300 -0.297 0.000 0.963 169 D CA 1.466 55.203 54.000 -0.439 0.000 0.864 169 D CB 0.071 40.434 40.800 -0.728 0.000 0.936 169 D HN 0.470 nan 8.370 nan 0.000 0.505 170 T N -2.327 112.169 114.554 -0.097 0.000 3.086 170 T HA -0.008 4.342 4.350 -0.000 0.000 0.250 170 T C 1.371 176.070 174.700 -0.002 0.000 1.074 170 T CA 0.137 62.239 62.100 0.003 0.000 0.988 170 T CB 0.328 69.230 68.868 0.057 0.000 0.988 170 T HN -0.156 nan 8.240 nan 0.000 0.530 171 D N 1.602 121.982 120.400 -0.034 0.000 2.158 171 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 171 D C 1.057 177.348 176.300 -0.016 0.000 0.995 171 D CA 1.202 55.184 54.000 -0.030 0.000 0.846 171 D CB 0.238 41.016 40.800 -0.036 0.000 0.941 171 D HN 0.438 nan 8.370 nan 0.000 0.456 172 R N -0.505 119.998 120.500 0.006 0.000 2.912 172 R HA 0.287 4.627 4.340 -0.000 0.000 0.262 172 R C -1.113 175.236 176.300 0.081 0.000 1.057 172 R CA -0.938 55.186 56.100 0.039 0.000 0.981 172 R CB 1.051 31.378 30.300 0.045 0.000 1.201 172 R HN -0.035 nan 8.270 nan 0.000 0.484 173 D N 1.339 121.793 120.400 0.090 0.000 2.531 173 D HA -0.068 4.572 4.640 -0.000 0.000 0.239 173 D C -0.912 175.423 176.300 0.059 0.000 1.144 173 D CA 1.033 55.037 54.000 0.008 0.000 0.869 173 D CB 0.183 40.944 40.800 -0.066 0.000 1.160 173 D HN 0.141 nan 8.370 nan 0.000 0.484 174 F N 4.225 124.033 119.950 -0.237 0.000 2.434 174 F HA 0.270 4.797 4.527 -0.000 0.000 0.367 174 F C -1.273 174.377 175.800 -0.250 0.000 1.093 174 F CA -1.066 56.830 58.000 -0.174 0.000 1.085 174 F CB 0.006 38.911 39.000 -0.159 0.000 1.322 174 F HN 0.173 nan 8.300 nan 0.000 0.452 175 Y N 6.380 126.521 120.300 -0.265 0.000 2.299 175 Y HA 0.599 5.149 4.550 -0.000 0.000 0.326 175 Y C 0.463 176.056 175.900 -0.511 0.000 1.164 175 Y CA -0.421 57.493 58.100 -0.310 0.000 1.234 175 Y CB 1.347 39.712 38.460 -0.158 0.000 1.219 175 Y HN 0.583 nan 8.280 nan 0.000 0.497 176 M N 0.498 119.952 119.600 -0.244 0.000 2.471 176 M HA 0.548 5.028 4.480 -0.000 0.000 0.284 176 M C -0.974 175.244 176.300 -0.136 0.000 1.203 176 M CA -0.942 54.188 55.300 -0.283 0.000 0.915 176 M CB 1.924 34.221 32.600 -0.505 0.000 1.734 176 M HN 0.537 nan 8.290 nan 0.000 0.485 177 S N 1.765 117.405 115.700 -0.099 0.000 2.617 177 S HA 0.571 5.041 4.470 -0.000 0.000 0.255 177 S C 1.134 175.702 174.600 -0.053 0.000 1.318 177 S CA -0.010 58.156 58.200 -0.057 0.000 0.978 177 S CB 0.813 63.983 63.200 -0.049 0.000 0.961 177 S HN 1.030 nan 8.310 nan 0.000 0.582 178 A N 0.514 123.310 122.820 -0.040 0.000 1.930 178 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 178 A C 2.195 179.767 177.584 -0.020 0.000 1.175 178 A CA 1.619 53.640 52.037 -0.027 0.000 0.627 178 A CB -0.897 18.088 19.000 -0.025 0.000 0.815 178 A HN 0.912 nan 8.150 nan 0.000 0.443 179 K N -0.008 120.374 120.400 -0.030 0.000 2.002 179 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 179 K C 1.911 178.512 176.600 0.001 0.000 1.048 179 K CA 1.804 58.082 56.287 -0.015 0.000 0.930 179 K CB -0.224 32.262 32.500 -0.023 0.000 0.714 179 K HN 0.608 nan 8.250 nan 0.000 0.438 180 E N -0.107 120.085 120.200 -0.013 0.000 2.118 180 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 180 E C 1.914 178.528 176.600 0.023 0.000 0.992 180 E CA 1.017 57.415 56.400 -0.003 0.000 0.804 180 E CB -0.125 29.539 29.700 -0.060 0.000 0.741 180 E HN 0.433 nan 8.360 nan 0.000 0.458 181 A N 1.696 124.510 122.820 -0.010 0.000 1.969 181 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 181 A C 2.081 179.712 177.584 0.078 0.000 1.169 181 A CA 1.205 53.256 52.037 0.022 0.000 0.635 181 A CB -0.275 18.715 19.000 -0.017 0.000 0.810 181 A HN 0.022 nan 8.150 nan 0.000 0.445 182 K N 0.051 120.480 120.400 0.050 0.000 2.062 182 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 182 K C 1.589 178.226 176.600 0.062 0.000 1.051 182 K CA 1.547 57.862 56.287 0.046 0.000 0.941 182 K CB -0.152 32.367 32.500 0.033 0.000 0.719 182 K HN 0.609 nan 8.250 nan 0.000 0.440 183 E N -0.877 119.369 120.200 0.077 0.000 2.347 183 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 183 E C 1.251 177.932 176.600 0.133 0.000 1.008 183 E CA 0.564 57.015 56.400 0.085 0.000 0.852 183 E CB -0.001 29.746 29.700 0.079 0.000 0.783 183 E HN 0.318 nan 8.360 nan 0.000 0.505 184 Y N -0.092 120.224 120.300 0.026 0.000 2.500 184 Y HA 0.139 4.689 4.550 -0.000 0.000 0.270 184 Y C 1.514 177.428 175.900 0.024 0.000 1.134 184 Y CA 0.945 59.074 58.100 0.048 0.000 1.293 184 Y CB 0.739 39.249 38.460 0.083 0.000 1.063 184 Y HN 0.069 nan 8.280 nan 0.000 0.534 185 G N -0.821 108.023 108.800 0.073 0.000 2.194 185 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.236 185 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.236 185 G C 0.775 175.685 174.900 0.017 0.000 0.987 185 G CA 0.415 45.512 45.100 -0.004 0.000 0.635 185 G HN 0.251 nan 8.290 nan 0.000 0.520 186 L N 0.935 122.215 121.223 0.094 0.000 2.046 186 L HA 0.288 4.628 4.340 -0.000 0.000 0.208 186 L C 1.900 178.761 176.870 -0.016 0.000 1.077 186 L CA 2.156 57.028 54.840 0.053 0.000 0.747 186 L CB -0.709 41.406 42.059 0.092 0.000 0.896 186 L HN 0.734 nan 8.230 nan 0.000 0.432 187 I N -6.143 114.422 120.570 -0.009 0.000 3.002 187 I HA 0.382 4.552 4.170 -0.000 0.000 0.310 187 I C 0.391 176.486 176.117 -0.036 0.000 1.087 187 I CA -0.800 60.472 61.300 -0.046 0.000 1.017 187 I CB 1.724 39.711 38.000 -0.022 0.000 1.226 187 I HN -0.227 nan 8.210 nan 0.000 0.443 188 D N 1.194 121.553 120.400 -0.068 0.000 2.290 188 D HA 0.120 4.760 4.640 -0.000 0.000 0.224 188 D C 0.024 176.360 176.300 0.059 0.000 0.967 188 D CA 1.232 55.215 54.000 -0.028 0.000 0.893 188 D CB 0.383 41.130 40.800 -0.089 0.000 1.037 188 D HN 0.392 nan 8.370 nan 0.000 0.477 189 K N 0.515 121.011 120.400 0.159 0.000 2.482 189 K HA 0.521 4.841 4.320 -0.000 0.000 0.257 189 K C -0.890 175.828 176.600 0.197 0.000 0.969 189 K CA -0.845 55.562 56.287 0.200 0.000 0.842 189 K CB 3.028 35.685 32.500 0.262 0.000 1.359 189 K HN -0.234 nan 8.250 nan 0.000 0.441 190 V N 2.834 122.804 119.914 0.094 0.000 2.350 190 V HA 0.312 4.432 4.120 -0.000 0.000 0.285 190 V C -0.089 176.008 176.094 0.006 0.000 1.014 190 V CA -0.914 61.415 62.300 0.049 0.000 0.831 190 V CB 0.992 32.820 31.823 0.010 0.000 1.000 190 V HN 0.511 nan 8.190 nan 0.000 0.433 191 L N 5.481 126.694 121.223 -0.018 0.000 2.530 191 L HA 0.233 4.573 4.340 -0.000 0.000 0.273 191 L C 0.722 177.570 176.870 -0.036 0.000 1.141 191 L CA 0.051 54.855 54.840 -0.060 0.000 0.905 191 L CB -0.059 41.940 42.059 -0.099 0.000 1.202 191 L HN 0.570 nan 8.230 nan 0.000 0.473 192 Q N 0.000 119.780 119.800 -0.034 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 192 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481