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 1s2n_1_A DATA FIRST_RESID 1 DATA SEQUENCE QSNAIWGLDR IDQRNLPLDR NYNANFDGFG VTAYVIDTGV NNNHEEFGGR DATA SEQUENCE SVSGYDFVDN DADSSDcNGH GTHVAGTIGG SQYGVAKNVN IVGVRVLScS DATA SEQUENCE GSGTTSGVIS GVDWVAQNAS GPSVANMSLG GGQSTALDSA VQGAIQSGVS DATA SEQUENCE FMLAAGNSNA DAcNTSPARV PSGVTVGSTT SSDSRSSFSN WGScVDLFAP DATA SEQUENCE GSQIKSAWYD GGYKTISGTS MATPHVAGVA ALYLQENNGL TPLQLTGLLN DATA SEQUENCE SRASENKVSD TRGTTNKLLY SLADSGcEPD c VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.027 176.000 0.045 0.000 1.003 1 Q CA 0.000 55.830 55.803 0.044 0.000 1.022 1 Q CB 0.000 28.795 28.738 0.096 0.000 1.108 2 S N 1.561 117.277 115.700 0.026 0.000 2.453 2 S HA -0.004 4.466 4.470 -0.000 0.000 0.231 2 S C 0.667 175.289 174.600 0.037 0.000 1.005 2 S CA 1.034 59.249 58.200 0.026 0.000 0.949 2 S CB 0.113 63.321 63.200 0.013 0.000 0.774 2 S HN 0.581 nan 8.310 nan 0.000 0.510 3 N N 1.040 119.766 118.700 0.043 0.000 2.646 3 N HA 0.399 5.139 4.740 -0.000 0.000 0.296 3 N C -0.742 174.813 175.510 0.075 0.000 1.886 3 N CA 0.081 53.162 53.050 0.052 0.000 0.855 3 N CB 1.159 39.668 38.487 0.037 0.000 1.336 3 N HN 0.441 nan 8.380 nan 0.000 0.496 4 A N 1.362 124.237 122.820 0.092 0.000 2.440 4 A HA 0.351 4.671 4.320 -0.000 0.000 0.251 4 A C 1.010 178.666 177.584 0.120 0.000 1.089 4 A CA -0.476 51.627 52.037 0.111 0.000 0.779 4 A CB -0.025 19.060 19.000 0.142 0.000 1.022 4 A HN 0.542 nan 8.150 nan 0.000 0.492 5 I N 0.502 121.146 120.570 0.123 0.000 2.938 5 I HA 0.028 4.198 4.170 -0.000 0.000 0.285 5 I C 1.355 177.531 176.117 0.099 0.000 1.182 5 I CA -0.605 60.762 61.300 0.112 0.000 1.388 5 I CB 0.459 38.495 38.000 0.059 0.000 1.390 5 I HN 0.991 nan 8.210 nan 0.000 0.600 6 W N 3.991 125.317 121.300 0.044 0.000 2.363 6 W HA -0.041 4.619 4.660 0.000 0.000 0.296 6 W C 1.510 178.055 176.519 0.044 0.000 1.212 6 W CA 1.019 58.388 57.345 0.041 0.000 1.260 6 W CB -1.331 28.143 29.460 0.024 0.000 1.131 6 W HN 0.715 nan 8.180 nan 0.000 0.530 7 G N 2.095 110.312 108.800 -0.971 0.000 2.402 7 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 7 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 7 G C 1.835 176.513 174.900 -0.371 0.000 1.162 7 G CA 1.324 45.757 45.100 -1.111 0.000 0.777 7 G HN 0.281 nan 8.290 nan 0.000 0.539 8 L N 0.403 121.487 121.223 -0.232 0.000 2.056 8 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 8 L C 2.545 179.374 176.870 -0.069 0.000 1.078 8 L CA 1.266 55.903 54.840 -0.338 0.000 0.749 8 L CB -0.440 41.291 42.059 -0.545 0.000 0.901 8 L HN 0.139 nan 8.230 nan 0.000 0.433 9 D N 0.373 120.798 120.400 0.041 0.000 2.158 9 D HA -0.239 4.401 4.640 -0.000 0.000 0.197 9 D C 2.259 178.668 176.300 0.181 0.000 0.995 9 D CA 1.268 55.366 54.000 0.164 0.000 0.846 9 D CB 0.133 41.041 40.800 0.180 0.000 0.941 9 D HN 0.004 nan 8.370 nan 0.000 0.456 10 R N 0.479 121.070 120.500 0.151 0.000 2.093 10 R HA 0.069 4.409 4.340 -0.000 0.000 0.224 10 R C 2.320 178.730 176.300 0.182 0.000 1.101 10 R CA 1.014 57.232 56.100 0.196 0.000 0.979 10 R CB -0.648 29.805 30.300 0.254 0.000 0.877 10 R HN 0.445 nan 8.270 nan 0.000 0.441 11 I N -0.926 119.725 120.570 0.134 0.000 3.291 11 I HA 0.077 4.247 4.170 -0.000 0.000 0.279 11 I C 0.521 176.729 176.117 0.152 0.000 1.294 11 I CA 1.057 62.452 61.300 0.158 0.000 1.428 11 I CB -0.253 37.805 38.000 0.097 0.000 1.070 11 I HN 0.033 nan 8.210 nan 0.000 0.478 12 D N 1.439 121.948 120.400 0.182 0.000 2.340 12 D HA 0.001 4.641 4.640 -0.000 0.000 0.217 12 D C 0.414 176.845 176.300 0.218 0.000 1.081 12 D CA -0.078 53.965 54.000 0.070 0.000 0.842 12 D CB 0.132 40.998 40.800 0.109 0.000 0.934 12 D HN 0.746 nan 8.370 nan 0.000 0.511 13 Q N -1.390 118.633 119.800 0.372 0.000 2.501 13 Q HA 0.495 4.835 4.340 -0.000 0.000 0.288 13 Q C 0.127 176.322 176.000 0.326 0.000 1.051 13 Q CA -1.049 54.980 55.803 0.377 0.000 0.788 13 Q CB 1.491 30.357 28.738 0.213 0.000 1.469 13 Q HN -0.320 nan 8.270 nan 0.000 0.416 14 R N 0.220 120.812 120.500 0.152 0.000 2.075 14 R HA 0.266 4.606 4.340 -0.000 0.000 0.220 14 R C 0.042 176.375 176.300 0.055 0.000 1.118 14 R CA 0.786 56.901 56.100 0.025 0.000 0.986 14 R CB -0.217 30.048 30.300 -0.059 0.000 0.884 14 R HN 0.633 nan 8.270 nan 0.000 0.439 15 N N 0.383 119.121 118.700 0.064 0.000 2.292 15 N HA 0.302 5.042 4.740 -0.000 0.000 0.303 15 N C -0.355 175.194 175.510 0.064 0.000 1.140 15 N CA -0.602 52.478 53.050 0.051 0.000 0.788 15 N CB 2.086 40.590 38.487 0.030 0.000 1.361 15 N HN -0.117 nan 8.380 nan 0.000 0.489 16 L N 1.654 122.906 121.223 0.049 0.000 2.467 16 L HA 0.272 4.612 4.340 -0.000 0.000 0.270 16 L C -1.545 175.344 176.870 0.033 0.000 1.205 16 L CA -1.166 53.700 54.840 0.043 0.000 0.828 16 L CB -0.190 41.881 42.059 0.020 0.000 1.101 16 L HN 0.332 nan 8.230 nan 0.000 0.479 17 P HA 0.308 nan 4.420 nan 0.000 0.282 17 P C -0.714 176.622 177.300 0.061 0.000 1.259 17 P CA -0.708 62.414 63.100 0.037 0.000 0.826 17 P CB 0.820 32.535 31.700 0.026 0.000 1.064 18 L N 1.507 122.773 121.223 0.072 0.000 2.483 18 L HA 0.051 4.391 4.340 -0.000 0.000 0.275 18 L C 1.318 178.239 176.870 0.085 0.000 1.220 18 L CA 0.403 55.304 54.840 0.102 0.000 0.833 18 L CB -0.009 42.125 42.059 0.126 0.000 1.102 18 L HN 0.533 nan 8.230 nan 0.000 0.490 19 D N 1.262 121.718 120.400 0.094 0.000 2.513 19 D HA 0.024 4.664 4.640 -0.000 0.000 0.222 19 D C 0.520 176.866 176.300 0.077 0.000 1.210 19 D CA -0.415 53.630 54.000 0.075 0.000 0.825 19 D CB 0.353 41.194 40.800 0.069 0.000 1.037 19 D HN 0.414 nan 8.370 nan 0.000 0.506 20 R N -0.102 120.454 120.500 0.094 0.000 3.875 20 R HA -0.133 4.207 4.340 -0.000 0.000 0.321 20 R C -0.779 175.578 176.300 0.094 0.000 1.196 20 R CA 0.502 56.658 56.100 0.094 0.000 0.868 20 R CB -2.874 27.468 30.300 0.071 0.000 1.333 20 R HN 0.394 nan 8.270 nan 0.000 0.522 21 N N 0.262 119.026 118.700 0.107 0.000 2.284 21 N HA 0.224 4.964 4.740 -0.000 0.000 0.300 21 N C -1.300 174.312 175.510 0.171 0.000 1.047 21 N CA -0.472 52.641 53.050 0.105 0.000 0.821 21 N CB 1.550 40.075 38.487 0.064 0.000 1.337 21 N HN 0.029 nan 8.380 nan 0.000 0.482 22 Y N 1.837 122.151 120.300 0.024 0.000 2.402 22 Y HA 0.382 4.932 4.550 -0.000 0.000 0.332 22 Y C -0.830 175.073 175.900 0.004 0.000 0.960 22 Y CA -0.918 57.191 58.100 0.016 0.000 1.228 22 Y CB 0.211 38.677 38.460 0.010 0.000 1.120 22 Y HN 0.411 nan 8.280 nan 0.000 0.491 23 N N 3.866 122.323 118.700 -0.404 0.000 2.498 23 N HA 0.766 5.506 4.740 -0.000 0.000 0.287 23 N C -1.344 173.782 175.510 -0.641 0.000 1.097 23 N CA -0.334 52.472 53.050 -0.407 0.000 0.973 23 N CB 1.375 39.754 38.487 -0.180 0.000 1.153 23 N HN 0.678 nan 8.380 nan 0.000 0.472 24 A N 1.401 123.944 122.820 -0.462 0.000 2.488 24 A HA 0.423 4.743 4.320 -0.000 0.000 0.298 24 A C -0.461 176.999 177.584 -0.207 0.000 1.044 24 A CA -0.801 51.033 52.037 -0.339 0.000 0.693 24 A CB 0.914 19.702 19.000 -0.354 0.000 1.272 24 A HN 0.876 nan 8.150 nan 0.000 0.402 25 N N -0.030 118.572 118.700 -0.163 0.000 2.325 25 N HA 0.340 5.080 4.740 -0.000 0.000 0.182 25 N C -0.804 174.318 175.510 -0.647 0.000 1.088 25 N CA 0.615 53.448 53.050 -0.361 0.000 0.879 25 N CB 0.335 38.603 38.487 -0.364 0.000 0.983 25 N HN 0.606 nan 8.380 nan 0.000 0.471 26 F N -0.503 119.444 119.950 -0.005 0.000 2.629 26 F HA 0.276 4.803 4.527 -0.000 0.000 0.316 26 F C -0.370 175.458 175.800 0.046 0.000 1.081 26 F CA -1.165 56.856 58.000 0.035 0.000 0.954 26 F CB 1.578 40.620 39.000 0.070 0.000 1.337 26 F HN -0.089 nan 8.300 nan 0.000 0.474 27 D N -1.361 119.208 120.400 0.282 0.000 2.556 27 D HA 0.238 4.878 4.640 -0.000 0.000 0.237 27 D C 1.138 177.560 176.300 0.202 0.000 1.296 27 D CA 0.201 54.322 54.000 0.203 0.000 0.807 27 D CB 0.463 41.350 40.800 0.144 0.000 1.084 27 D HN 0.846 nan 8.370 nan 0.000 0.510 28 G N 0.807 109.737 108.800 0.217 0.000 2.225 28 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.267 28 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.267 28 G C -0.085 174.907 174.900 0.153 0.000 1.024 28 G CA 0.049 45.235 45.100 0.144 0.000 0.784 28 G HN 0.451 nan 8.290 nan 0.000 0.507 29 F N 0.803 120.800 119.950 0.077 0.000 2.578 29 F HA 0.419 4.946 4.527 -0.000 0.000 0.376 29 F C 1.470 177.298 175.800 0.046 0.000 1.085 29 F CA 1.218 59.252 58.000 0.057 0.000 1.260 29 F CB 0.670 39.708 39.000 0.064 0.000 1.095 29 F HN 1.023 nan 8.300 nan 0.000 0.573 30 G N 3.684 112.093 108.800 -0.651 0.000 2.175 30 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.244 30 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.244 30 G C -0.402 174.372 174.900 -0.209 0.000 0.982 30 G CA 0.055 44.875 45.100 -0.466 0.000 0.641 30 G HN 1.476 nan 8.290 nan 0.000 0.527 31 V N -0.940 118.883 119.914 -0.150 0.000 3.019 31 V HA 0.978 5.098 4.120 -0.000 0.000 0.317 31 V C -0.250 175.773 176.094 -0.118 0.000 1.094 31 V CA 0.263 62.507 62.300 -0.092 0.000 1.000 31 V CB 2.384 34.182 31.823 -0.042 0.000 1.060 31 V HN 0.518 nan 8.190 nan 0.000 0.443 32 T N 3.940 118.424 114.554 -0.117 0.000 2.840 32 T HA 0.762 5.112 4.350 -0.000 0.000 0.287 32 T C -0.326 174.223 174.700 -0.253 0.000 0.991 32 T CA 0.155 62.116 62.100 -0.231 0.000 0.964 32 T CB 1.257 69.942 68.868 -0.304 0.000 0.954 32 T HN 1.324 nan 8.240 nan 0.000 0.438 33 A N 3.315 125.972 122.820 -0.271 0.000 2.252 33 A HA 0.639 4.959 4.320 -0.000 0.000 0.309 33 A C -0.945 176.455 177.584 -0.308 0.000 1.285 33 A CA -0.504 51.414 52.037 -0.198 0.000 0.900 33 A CB -0.049 18.877 19.000 -0.123 0.000 1.157 33 A HN 0.843 nan 8.150 nan 0.000 0.536 34 Y N 2.194 122.456 120.300 -0.063 0.000 2.452 34 Y HA 0.346 4.896 4.550 0.000 0.000 0.348 34 Y C 0.250 176.115 175.900 -0.058 0.000 0.985 34 Y CA -0.210 57.875 58.100 -0.024 0.000 1.214 34 Y CB 1.172 39.647 38.460 0.025 0.000 1.136 34 Y HN 0.364 nan 8.280 nan 0.000 0.523 35 V N 6.474 126.419 119.914 0.052 0.000 2.320 35 V HA 0.194 4.314 4.120 -0.000 0.000 0.265 35 V C 0.157 176.286 176.094 0.059 0.000 1.048 35 V CA -0.602 61.715 62.300 0.028 0.000 0.865 35 V CB -0.033 31.781 31.823 -0.016 0.000 1.043 35 V HN 0.596 nan 8.190 nan 0.000 0.474 36 I N 5.267 125.881 120.570 0.074 0.000 2.269 36 I HA 0.414 4.584 4.170 -0.000 0.000 0.293 36 I C 0.340 176.500 176.117 0.071 0.000 1.106 36 I CA 0.576 61.929 61.300 0.089 0.000 1.248 36 I CB 0.080 38.153 38.000 0.121 0.000 1.444 36 I HN 0.649 nan 8.210 nan 0.000 0.497 37 D N 2.177 122.607 120.400 0.049 0.000 3.948 37 D HA 0.083 4.723 4.640 -0.000 0.000 0.338 37 D C 0.766 177.063 176.300 -0.006 0.000 1.541 37 D CA 0.008 54.029 54.000 0.036 0.000 0.973 37 D CB 1.242 42.109 40.800 0.112 0.000 1.449 37 D HN 0.325 nan 8.370 nan 0.000 0.624 38 T N -0.721 113.823 114.554 -0.016 0.000 3.252 38 T HA 0.478 4.828 4.350 -0.000 0.000 0.250 38 T C 0.981 175.635 174.700 -0.076 0.000 1.123 38 T CA 0.947 63.009 62.100 -0.063 0.000 1.006 38 T CB -0.253 68.561 68.868 -0.090 0.000 0.992 38 T HN 0.822 nan 8.240 nan 0.000 0.547 39 G N 0.036 108.804 108.800 -0.054 0.000 2.566 39 G HA2 0.173 4.133 3.960 -0.000 0.000 0.599 39 G HA3 0.173 4.133 3.960 -0.000 0.000 0.599 39 G C -0.930 173.936 174.900 -0.056 0.000 1.292 39 G CA -0.405 44.651 45.100 -0.074 0.000 0.922 39 G HN 1.354 nan 8.290 nan 0.000 0.514 40 V N -0.664 119.209 119.914 -0.069 0.000 2.932 40 V HA 0.753 4.873 4.120 -0.000 0.000 0.307 40 V C 0.193 176.278 176.094 -0.015 0.000 1.147 40 V CA -0.151 62.123 62.300 -0.045 0.000 0.951 40 V CB 1.811 33.561 31.823 -0.121 0.000 1.031 40 V HN 1.353 nan 8.190 nan 0.000 0.426 41 N N 4.446 123.198 118.700 0.087 0.000 2.406 41 N HA 0.137 4.877 4.740 -0.000 0.000 0.269 41 N C 0.807 176.437 175.510 0.201 0.000 1.210 41 N CA 0.347 53.483 53.050 0.144 0.000 0.966 41 N CB 0.162 38.777 38.487 0.214 0.000 1.293 41 N HN 0.828 nan 8.380 nan 0.000 0.491 42 N N 2.604 121.348 118.700 0.074 0.000 2.223 42 N HA -0.159 4.581 4.740 -0.000 0.000 0.185 42 N C 0.543 176.155 175.510 0.170 0.000 1.016 42 N CA 1.182 54.263 53.050 0.053 0.000 0.863 42 N CB 0.009 38.488 38.487 -0.012 0.000 0.983 42 N HN 0.621 nan 8.380 nan 0.000 0.429 43 N N -0.232 118.554 118.700 0.144 0.000 2.461 43 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 43 N C -0.020 175.567 175.510 0.129 0.000 1.134 43 N CA -0.108 53.010 53.050 0.113 0.000 0.878 43 N CB 0.105 38.620 38.487 0.046 0.000 0.972 43 N HN 0.295 nan 8.380 nan 0.000 0.456 44 H N 2.237 121.391 119.070 0.141 0.000 2.972 44 H HA -0.068 4.489 4.556 0.001 0.000 0.343 44 H C 1.080 176.382 175.328 -0.044 0.000 1.054 44 H CA 0.856 56.910 56.048 0.010 0.000 1.412 44 H CB 0.880 30.606 29.762 -0.060 0.000 1.385 44 H HN 0.398 nan 8.280 nan 0.000 0.600 45 E N 3.108 123.193 120.200 -0.191 0.000 2.268 45 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 45 E C 0.886 177.501 176.600 0.024 0.000 0.995 45 E CA 0.633 57.000 56.400 -0.054 0.000 0.836 45 E CB 0.112 29.751 29.700 -0.102 0.000 0.763 45 E HN 0.569 nan 8.360 nan 0.000 0.491 46 E N 0.098 120.341 120.200 0.070 0.000 2.265 46 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 46 E C 1.196 177.632 176.600 -0.273 0.000 0.996 46 E CA 0.776 57.068 56.400 -0.180 0.000 0.832 46 E CB -0.058 29.388 29.700 -0.424 0.000 0.756 46 E HN 0.429 nan 8.360 nan 0.000 0.491 47 F N -0.376 119.642 119.950 0.112 0.000 2.714 47 F HA 0.259 4.786 4.527 -0.000 0.000 0.294 47 F C 1.688 177.516 175.800 0.045 0.000 1.120 47 F CA 0.389 58.422 58.000 0.056 0.000 1.398 47 F CB -0.301 38.725 39.000 0.043 0.000 1.120 47 F HN -0.038 nan 8.300 nan 0.000 0.589 48 G N 0.711 109.619 108.800 0.181 0.000 2.379 48 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.297 48 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.297 48 G C 1.308 176.277 174.900 0.115 0.000 1.004 48 G CA 0.530 45.699 45.100 0.115 0.000 0.921 48 G HN 1.232 nan 8.290 nan 0.000 0.511 49 G N -1.645 107.234 108.800 0.132 0.000 2.141 49 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.242 49 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.242 49 G C 0.852 175.794 174.900 0.070 0.000 0.982 49 G CA 1.028 46.181 45.100 0.089 0.000 0.662 49 G HN 0.995 nan 8.290 nan 0.000 0.527 50 R N -0.051 120.504 120.500 0.092 0.000 2.334 50 R HA 0.370 4.710 4.340 -0.000 0.000 0.212 50 R C 1.174 177.431 176.300 -0.072 0.000 0.897 50 R CA 0.738 56.858 56.100 0.033 0.000 1.056 50 R CB 0.624 30.970 30.300 0.076 0.000 1.046 50 R HN 0.283 nan 8.270 nan 0.000 0.513 51 S N 0.844 116.467 115.700 -0.128 0.000 2.462 51 S HA 0.489 4.959 4.470 -0.000 0.000 0.294 51 S C -0.266 174.240 174.600 -0.156 0.000 1.144 51 S CA -0.715 57.307 58.200 -0.296 0.000 1.088 51 S CB 0.944 63.742 63.200 -0.670 0.000 1.009 51 S HN 0.086 nan 8.310 nan 0.000 0.484 52 V N 2.202 122.031 119.914 -0.142 0.000 3.102 52 V HA 0.753 4.873 4.120 -0.000 0.000 0.312 52 V C 0.103 176.147 176.094 -0.084 0.000 1.135 52 V CA -0.914 61.338 62.300 -0.080 0.000 1.022 52 V CB 1.377 33.178 31.823 -0.036 0.000 1.056 52 V HN 0.719 nan 8.190 nan 0.000 0.436 53 S N 0.808 116.470 115.700 -0.063 0.000 2.585 53 S HA 0.626 5.096 4.470 -0.000 0.000 0.273 53 S C 0.872 175.447 174.600 -0.040 0.000 1.339 53 S CA 0.353 58.503 58.200 -0.083 0.000 1.028 53 S CB 1.223 64.365 63.200 -0.098 0.000 0.906 53 S HN 1.321 nan 8.310 nan 0.000 0.528 54 G N 0.201 108.925 108.800 -0.127 0.000 2.531 54 G HA2 0.371 4.331 3.960 -0.000 0.000 0.210 54 G HA3 0.371 4.331 3.960 -0.000 0.000 0.210 54 G C -0.906 173.746 174.900 -0.413 0.000 1.547 54 G CA 0.266 45.249 45.100 -0.195 0.000 0.740 54 G HN 0.576 nan 8.290 nan 0.000 0.611 55 Y N -0.248 119.516 120.300 -0.893 0.000 2.609 55 Y HA 0.531 5.081 4.550 0.000 0.000 0.336 55 Y C -2.142 173.338 175.900 -0.700 0.000 1.129 55 Y CA -1.283 56.303 58.100 -0.856 0.000 1.040 55 Y CB 2.511 40.182 38.460 -1.314 0.000 1.310 55 Y HN 0.206 nan 8.280 nan 0.000 0.460 56 D N 2.654 122.345 120.400 -1.183 0.000 2.461 56 D HA 0.233 4.873 4.640 -0.000 0.000 0.240 56 D C -0.628 175.282 176.300 -0.650 0.000 1.094 56 D CA -0.168 53.409 54.000 -0.705 0.000 0.868 56 D CB 0.214 40.678 40.800 -0.561 0.000 1.062 56 D HN 0.406 nan 8.370 nan 0.000 0.530 57 F N 2.139 122.039 119.950 -0.083 0.000 2.797 57 F HA 0.042 4.569 4.527 0.001 0.000 0.302 57 F C 2.068 177.861 175.800 -0.012 0.000 1.130 57 F CA -0.052 57.975 58.000 0.045 0.000 1.387 57 F CB 0.282 39.329 39.000 0.079 0.000 1.107 57 F HN 0.279 nan 8.300 nan 0.000 0.577 58 V N -0.599 119.347 119.914 0.054 0.000 2.302 58 V HA -0.167 3.953 4.120 -0.000 0.000 0.243 58 V C 1.447 177.525 176.094 -0.027 0.000 1.036 58 V CA 1.709 64.014 62.300 0.009 0.000 1.020 58 V CB -0.209 31.595 31.823 -0.033 0.000 0.657 58 V HN 0.146 nan 8.190 nan 0.000 0.453 59 D N -0.846 119.499 120.400 -0.092 0.000 2.398 59 D HA 0.100 4.740 4.640 -0.000 0.000 0.210 59 D C 0.098 176.324 176.300 -0.124 0.000 1.094 59 D CA 0.009 53.947 54.000 -0.102 0.000 0.839 59 D CB -0.042 40.681 40.800 -0.127 0.000 0.963 59 D HN 0.282 nan 8.370 nan 0.000 0.506 60 N N 2.727 121.335 118.700 -0.154 0.000 2.696 60 N HA -0.168 4.572 4.740 -0.000 0.000 0.256 60 N C -0.872 174.476 175.510 -0.269 0.000 1.031 60 N CA 1.249 54.214 53.050 -0.142 0.000 0.730 60 N CB -0.870 37.642 38.487 0.041 0.000 0.894 60 N HN 0.481 nan 8.380 nan 0.000 0.544 61 D N -2.725 117.331 120.400 -0.573 0.000 2.636 61 D HA 0.710 5.350 4.640 -0.000 0.000 0.275 61 D C 0.535 176.374 176.300 -0.767 0.000 1.130 61 D CA -0.350 53.360 54.000 -0.484 0.000 1.031 61 D CB 0.229 40.861 40.800 -0.281 0.000 1.451 61 D HN -0.078 nan 8.370 nan 0.000 0.505 62 A N -0.856 121.721 122.820 -0.406 0.000 2.275 62 A HA 0.146 4.466 4.320 -0.000 0.000 0.212 62 A C 0.338 177.762 177.584 -0.267 0.000 1.201 62 A CA 0.173 52.027 52.037 -0.305 0.000 0.843 62 A CB -0.382 18.564 19.000 -0.090 0.000 0.873 62 A HN 0.458 nan 8.150 nan 0.000 0.492 63 D N 0.619 120.852 120.400 -0.278 0.000 2.454 63 D HA 0.220 4.860 4.640 -0.000 0.000 0.225 63 D C 0.520 176.680 176.300 -0.233 0.000 1.081 63 D CA 0.138 54.016 54.000 -0.203 0.000 0.864 63 D CB 0.902 41.614 40.800 -0.148 0.000 1.040 63 D HN 0.140 nan 8.370 nan 0.000 0.517 64 S N 1.475 117.043 115.700 -0.220 0.000 2.768 64 S HA 0.140 4.610 4.470 -0.000 0.000 0.246 64 S C 0.561 175.073 174.600 -0.146 0.000 1.006 64 S CA -0.665 57.410 58.200 -0.209 0.000 1.075 64 S CB -0.318 62.751 63.200 -0.219 0.000 0.786 64 S HN 0.171 nan 8.310 nan 0.000 0.468 65 S N 2.535 118.160 115.700 -0.125 0.000 2.568 65 S HA 0.128 4.598 4.470 -0.000 0.000 0.282 65 S C -0.025 174.517 174.600 -0.096 0.000 1.338 65 S CA -0.151 57.997 58.200 -0.087 0.000 1.045 65 S CB 0.397 63.556 63.200 -0.068 0.000 0.873 65 S HN 0.635 nan 8.310 nan 0.000 0.516 66 D N 0.413 120.769 120.400 -0.074 0.000 2.249 66 D HA 0.309 4.949 4.640 -0.000 0.000 0.246 66 D C 0.417 176.610 176.300 -0.179 0.000 1.114 66 D CA -0.766 53.165 54.000 -0.115 0.000 0.854 66 D CB 0.560 41.314 40.800 -0.077 0.000 1.132 66 D HN 0.583 nan 8.370 nan 0.000 0.461 67 c N 2.973 121.385 118.600 -0.313 0.000 3.115 67 c HA 0.439 5.009 4.570 -0.000 0.000 0.277 67 c C 1.052 174.647 174.090 -0.825 0.000 1.460 67 c CA -0.821 55.190 56.329 -0.530 0.000 1.789 67 c CB -1.067 41.261 42.510 -0.303 0.000 2.674 67 c HN 0.670 nan 8.230 nan 0.000 0.582 68 N N 0.857 119.122 118.700 -0.724 0.000 2.612 68 N HA 0.268 5.008 4.740 -0.000 0.000 0.224 68 N C 1.573 176.657 175.510 -0.709 0.000 1.051 68 N CA 1.471 54.166 53.050 -0.591 0.000 0.889 68 N CB 1.087 39.410 38.487 -0.274 0.000 1.449 68 N HN 0.635 nan 8.380 nan 0.000 0.442 69 G N 0.573 108.949 108.800 -0.707 0.000 2.481 69 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.200 69 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.200 69 G C 0.896 175.463 174.900 -0.556 0.000 1.012 69 G CA 0.409 44.733 45.100 -1.294 0.000 0.676 69 G HN 0.500 nan 8.290 nan 0.000 0.488 70 H N 1.612 120.541 119.070 -0.236 0.000 2.321 70 H HA -0.044 4.512 4.556 -0.000 0.000 0.300 70 H C 2.702 178.082 175.328 0.086 0.000 1.087 70 H CA 2.756 58.840 56.048 0.061 0.000 1.319 70 H CB -0.659 29.128 29.762 0.040 0.000 1.379 70 H HN 0.447 nan 8.280 nan 0.000 0.501 71 G N -0.830 108.100 108.800 0.216 0.000 2.443 71 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 71 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 71 G C 1.751 176.709 174.900 0.097 0.000 1.131 71 G CA 1.054 46.247 45.100 0.155 0.000 0.775 71 G HN 0.420 nan 8.290 nan 0.000 0.547 72 T N -0.503 114.096 114.554 0.076 0.000 2.857 72 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 72 T C 1.987 176.784 174.700 0.160 0.000 1.048 72 T CA 0.936 63.108 62.100 0.121 0.000 1.139 72 T CB -0.323 68.584 68.868 0.063 0.000 0.874 72 T HN 0.370 nan 8.240 nan 0.000 0.455 73 H N 0.856 119.980 119.070 0.089 0.000 2.321 73 H HA -0.070 4.486 4.556 -0.000 0.000 0.300 73 H C 2.520 177.866 175.328 0.029 0.000 1.087 73 H CA 2.032 58.144 56.048 0.107 0.000 1.319 73 H CB -0.277 29.598 29.762 0.189 0.000 1.379 73 H HN 0.300 nan 8.280 nan 0.000 0.501 74 V N -0.051 119.934 119.914 0.119 0.000 2.515 74 V HA -0.044 4.076 4.120 -0.000 0.000 0.250 74 V C 2.477 178.593 176.094 0.038 0.000 1.058 74 V CA 1.650 63.982 62.300 0.053 0.000 1.064 74 V CB -1.041 30.819 31.823 0.062 0.000 0.675 74 V HN 0.438 nan 8.190 nan 0.000 0.461 75 A N 0.844 123.713 122.820 0.081 0.000 1.969 75 A HA 0.132 4.452 4.320 -0.000 0.000 0.218 75 A C 2.336 180.070 177.584 0.250 0.000 1.169 75 A CA 1.590 53.689 52.037 0.104 0.000 0.635 75 A CB -1.316 17.710 19.000 0.043 0.000 0.810 75 A HN 0.748 nan 8.150 nan 0.000 0.445 76 G N -1.454 107.454 108.800 0.181 0.000 2.421 76 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.217 76 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.217 76 G C 1.472 176.335 174.900 -0.061 0.000 1.143 76 G CA 1.466 46.578 45.100 0.020 0.000 0.784 76 G HN 0.415 nan 8.290 nan 0.000 0.541 77 T N 1.064 115.541 114.554 -0.128 0.000 2.942 77 T HA 0.074 4.424 4.350 -0.000 0.000 0.265 77 T C 2.352 176.916 174.700 -0.228 0.000 1.062 77 T CA 0.418 62.365 62.100 -0.254 0.000 1.139 77 T CB -0.035 68.642 68.868 -0.318 0.000 0.883 77 T HN 0.236 nan 8.240 nan 0.000 0.468 78 I N 0.442 120.949 120.570 -0.105 0.000 2.233 78 I HA 0.040 4.210 4.170 -0.000 0.000 0.243 78 I C 2.228 178.329 176.117 -0.025 0.000 1.093 78 I CA 1.280 62.537 61.300 -0.072 0.000 1.380 78 I CB -0.020 37.956 38.000 -0.038 0.000 1.067 78 I HN 0.317 nan 8.210 nan 0.000 0.413 79 G N 0.001 108.830 108.800 0.049 0.000 4.385 79 G HA2 0.301 4.261 3.960 -0.000 0.000 0.283 79 G HA3 0.301 4.261 3.960 -0.000 0.000 0.283 79 G C 0.405 175.390 174.900 0.142 0.000 1.020 79 G CA -0.022 45.138 45.100 0.101 0.000 0.790 79 G HN 0.356 nan 8.290 nan 0.000 0.420 80 G N 0.300 109.133 108.800 0.055 0.000 2.442 80 G HA2 0.346 4.306 3.960 -0.000 0.000 0.249 80 G HA3 0.346 4.306 3.960 -0.000 0.000 0.249 80 G C 1.067 175.932 174.900 -0.059 0.000 1.263 80 G CA 0.662 45.727 45.100 -0.058 0.000 0.846 80 G HN 0.197 nan 8.290 nan 0.000 0.555 81 S N 1.107 116.760 115.700 -0.078 0.000 2.356 81 S HA -0.153 4.317 4.470 -0.000 0.000 0.223 81 S C 2.175 176.685 174.600 -0.150 0.000 1.032 81 S CA 2.029 60.186 58.200 -0.072 0.000 1.005 81 S CB -0.222 62.943 63.200 -0.059 0.000 0.867 81 S HN 0.714 nan 8.310 nan 0.000 0.449 82 Q N -1.297 118.314 119.800 -0.314 0.000 2.089 82 Q HA 0.052 4.392 4.340 -0.000 0.000 0.195 82 Q C 0.790 176.452 176.000 -0.563 0.000 0.963 82 Q CA 1.070 56.527 55.803 -0.577 0.000 0.834 82 Q CB -0.020 28.038 28.738 -1.134 0.000 0.906 82 Q HN 0.750 nan 8.270 nan 0.000 0.452 83 Y N -0.219 120.011 120.300 -0.116 0.000 2.658 83 Y HA 0.394 4.944 4.550 -0.000 0.000 0.276 83 Y C 0.689 176.458 175.900 -0.219 0.000 1.167 83 Y CA -0.849 57.149 58.100 -0.169 0.000 1.230 83 Y CB 0.895 39.248 38.460 -0.178 0.000 1.144 83 Y HN -0.022 nan 8.280 nan 0.000 0.529 84 G N -0.672 108.066 108.800 -0.103 0.000 2.511 84 G HA2 0.424 4.384 3.960 -0.000 0.000 0.318 84 G HA3 0.424 4.384 3.960 -0.000 0.000 0.318 84 G C 0.240 175.037 174.900 -0.171 0.000 1.210 84 G CA -0.433 44.584 45.100 -0.137 0.000 0.969 84 G HN -0.021 nan 8.290 nan 0.000 0.484 85 V N 0.706 120.512 119.914 -0.180 0.000 2.331 85 V HA 0.213 4.333 4.120 -0.000 0.000 0.242 85 V C 1.758 177.919 176.094 0.111 0.000 1.034 85 V CA 1.769 63.986 62.300 -0.139 0.000 1.027 85 V CB -0.162 31.576 31.823 -0.141 0.000 0.667 85 V HN 0.821 nan 8.190 nan 0.000 0.457 86 A N -0.130 122.728 122.820 0.065 0.000 2.511 86 A HA 0.423 4.743 4.320 -0.000 0.000 0.340 86 A C 0.709 178.353 177.584 0.100 0.000 1.396 86 A CA -0.410 51.690 52.037 0.106 0.000 0.887 86 A CB 0.180 19.223 19.000 0.071 0.000 1.145 86 A HN 0.391 nan 8.150 nan 0.000 0.497 87 K N 0.747 121.218 120.400 0.118 0.000 2.525 87 K HA 0.014 4.334 4.320 -0.000 0.000 0.192 87 K C 0.204 176.868 176.600 0.107 0.000 1.029 87 K CA 0.744 57.088 56.287 0.095 0.000 1.029 87 K CB 0.061 32.610 32.500 0.081 0.000 0.814 87 K HN 0.676 nan 8.250 nan 0.000 0.503 88 N N -0.259 118.522 118.700 0.135 0.000 2.305 88 N HA 0.072 4.812 4.740 -0.000 0.000 0.248 88 N C -1.021 174.584 175.510 0.159 0.000 1.290 88 N CA -0.154 53.001 53.050 0.175 0.000 0.873 88 N CB 1.200 39.830 38.487 0.240 0.000 1.261 88 N HN -0.172 nan 8.380 nan 0.000 0.504 89 V N 1.276 121.249 119.914 0.097 0.000 3.096 89 V HA 0.056 4.176 4.120 -0.000 0.000 0.306 89 V C 0.303 176.389 176.094 -0.013 0.000 1.088 89 V CA -0.186 62.130 62.300 0.027 0.000 1.129 89 V CB 0.647 32.474 31.823 0.007 0.000 1.014 89 V HN 0.351 nan 8.190 nan 0.000 0.486 90 N N 3.321 121.970 118.700 -0.086 0.000 2.479 90 N HA 0.411 5.151 4.740 -0.000 0.000 0.285 90 N C -0.825 174.568 175.510 -0.195 0.000 1.075 90 N CA -0.439 52.532 53.050 -0.131 0.000 0.967 90 N CB 1.595 39.986 38.487 -0.161 0.000 1.137 90 N HN 0.344 nan 8.380 nan 0.000 0.472 91 I N 1.979 122.411 120.570 -0.230 0.000 2.404 91 I HA 0.343 4.513 4.170 -0.000 0.000 0.293 91 I C -0.147 175.789 176.117 -0.300 0.000 0.992 91 I CA -0.771 60.347 61.300 -0.303 0.000 1.149 91 I CB 1.651 39.387 38.000 -0.440 0.000 1.315 91 I HN 0.042 nan 8.210 nan 0.000 0.446 92 V N 4.847 124.576 119.914 -0.309 0.000 2.409 92 V HA 0.485 4.605 4.120 -0.000 0.000 0.290 92 V C 0.574 176.611 176.094 -0.095 0.000 1.017 92 V CA -0.701 61.486 62.300 -0.188 0.000 0.841 92 V CB 1.776 33.484 31.823 -0.191 0.000 1.003 92 V HN 0.926 nan 8.190 nan 0.000 0.426 93 G N 3.313 112.046 108.800 -0.111 0.000 2.364 93 G HA2 0.448 4.408 3.960 -0.000 0.000 0.267 93 G HA3 0.448 4.408 3.960 -0.000 0.000 0.267 93 G C -0.703 174.137 174.900 -0.100 0.000 1.233 93 G CA -0.136 44.904 45.100 -0.100 0.000 0.885 93 G HN 0.545 nan 8.290 nan 0.000 0.490 94 V N 4.291 124.175 119.914 -0.049 0.000 2.325 94 V HA 0.321 4.441 4.120 -0.000 0.000 0.280 94 V C 0.379 176.465 176.094 -0.014 0.000 1.016 94 V CA -0.878 61.378 62.300 -0.073 0.000 0.818 94 V CB 1.097 32.945 31.823 0.041 0.000 1.019 94 V HN 0.818 nan 8.190 nan 0.000 0.434 95 R N 4.234 124.693 120.500 -0.069 0.000 2.248 95 R HA 0.348 4.688 4.340 -0.000 0.000 0.337 95 R C 0.621 176.942 176.300 0.036 0.000 1.085 95 R CA 0.153 56.224 56.100 -0.048 0.000 0.934 95 R CB 0.998 31.223 30.300 -0.125 0.000 1.034 95 R HN 0.648 nan 8.270 nan 0.000 0.465 96 V N 2.607 122.550 119.914 0.049 0.000 3.556 96 V HA 0.337 4.457 4.120 -0.000 0.000 0.287 96 V C 0.007 176.109 176.094 0.014 0.000 1.422 96 V CA -0.132 62.209 62.300 0.070 0.000 1.038 96 V CB 0.013 31.877 31.823 0.068 0.000 0.850 96 V HN 0.438 nan 8.190 nan 0.000 0.437 97 L N 1.913 123.124 121.223 -0.021 0.000 2.342 97 L HA 0.706 5.046 4.340 -0.000 0.000 0.271 97 L C 0.689 177.518 176.870 -0.067 0.000 1.008 97 L CA -0.251 54.559 54.840 -0.050 0.000 0.818 97 L CB 2.195 44.206 42.059 -0.079 0.000 1.296 97 L HN 0.330 nan 8.230 nan 0.000 0.427 98 S N -0.156 115.503 115.700 -0.069 0.000 2.625 98 S HA 0.077 4.547 4.470 -0.000 0.000 0.262 98 S C 1.154 175.687 174.600 -0.111 0.000 1.223 98 S CA -0.518 57.633 58.200 -0.081 0.000 0.993 98 S CB 0.719 63.880 63.200 -0.065 0.000 1.051 98 S HN 0.722 nan 8.310 nan 0.000 0.562 99 c N 1.339 119.865 118.600 -0.123 0.000 2.432 99 c HA 0.048 4.618 4.570 -0.000 0.000 0.280 99 c C 3.006 177.011 174.090 -0.142 0.000 1.353 99 c CA 0.896 57.125 56.329 -0.167 0.000 1.766 99 c CB -1.820 40.590 42.510 -0.166 0.000 1.924 99 c HN 0.963 nan 8.230 nan 0.000 0.509 100 S N -0.400 115.243 115.700 -0.095 0.000 2.593 100 S HA 0.358 4.828 4.470 -0.000 0.000 0.217 100 S C 1.493 176.056 174.600 -0.062 0.000 0.966 100 S CA 0.972 59.133 58.200 -0.065 0.000 0.914 100 S CB -0.159 63.013 63.200 -0.046 0.000 0.776 100 S HN 0.993 nan 8.310 nan 0.000 0.523 101 G N 1.465 110.216 108.800 -0.082 0.000 2.175 101 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 101 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 101 G C 0.153 175.004 174.900 -0.081 0.000 0.982 101 G CA 0.064 45.108 45.100 -0.094 0.000 0.641 101 G HN 1.341 nan 8.290 nan 0.000 0.527 102 S N -0.029 115.635 115.700 -0.061 0.000 2.545 102 S HA 0.738 5.208 4.470 -0.000 0.000 0.275 102 S C 0.383 174.958 174.600 -0.043 0.000 1.299 102 S CA 0.460 58.632 58.200 -0.048 0.000 1.048 102 S CB 2.162 65.340 63.200 -0.037 0.000 0.938 102 S HN 1.809 nan 8.310 nan 0.000 0.496 103 G N 1.197 109.975 108.800 -0.036 0.000 2.690 103 G HA2 0.649 4.609 3.960 -0.000 0.000 0.291 103 G HA3 0.649 4.609 3.960 -0.000 0.000 0.291 103 G C -0.502 174.387 174.900 -0.019 0.000 1.403 103 G CA -0.536 44.550 45.100 -0.024 0.000 0.864 103 G HN 0.998 nan 8.290 nan 0.000 0.480 104 T N -2.451 112.096 114.554 -0.011 0.000 2.918 104 T HA 0.449 4.799 4.350 -0.000 0.000 0.283 104 T C 1.765 176.455 174.700 -0.016 0.000 1.001 104 T CA 0.611 62.704 62.100 -0.012 0.000 1.041 104 T CB 1.357 70.221 68.868 -0.006 0.000 1.028 104 T HN 0.962 nan 8.240 nan 0.000 0.511 105 T N -1.168 113.374 114.554 -0.020 0.000 2.867 105 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 105 T C 2.150 176.829 174.700 -0.036 0.000 1.057 105 T CA 1.384 63.468 62.100 -0.027 0.000 1.136 105 T CB -0.723 68.128 68.868 -0.027 0.000 0.874 105 T HN 0.596 nan 8.240 nan 0.000 0.466 106 S N 1.087 116.768 115.700 -0.031 0.000 2.368 106 S HA 0.077 4.547 4.470 -0.000 0.000 0.224 106 S C 2.353 176.918 174.600 -0.059 0.000 1.029 106 S CA 1.391 59.567 58.200 -0.040 0.000 0.988 106 S CB -1.144 62.043 63.200 -0.021 0.000 0.838 106 S HN 0.740 nan 8.310 nan 0.000 0.462 107 G N 0.403 109.185 108.800 -0.031 0.000 2.421 107 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.217 107 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.217 107 G C 1.418 176.277 174.900 -0.068 0.000 1.143 107 G CA 0.913 46.001 45.100 -0.020 0.000 0.784 107 G HN 0.468 nan 8.290 nan 0.000 0.541 108 V N 0.933 120.819 119.914 -0.047 0.000 2.453 108 V HA -0.058 4.062 4.120 -0.000 0.000 0.247 108 V C 2.708 178.759 176.094 -0.072 0.000 1.048 108 V CA 1.088 63.367 62.300 -0.035 0.000 1.049 108 V CB -0.284 31.532 31.823 -0.012 0.000 0.672 108 V HN 0.358 nan 8.190 nan 0.000 0.457 109 I N 0.047 120.560 120.570 -0.095 0.000 2.226 109 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 109 I C 2.567 178.567 176.117 -0.195 0.000 1.100 109 I CA 1.558 62.790 61.300 -0.114 0.000 1.374 109 I CB -0.294 37.648 38.000 -0.098 0.000 1.057 109 I HN 0.243 nan 8.210 nan 0.000 0.413 110 S N 0.500 116.000 115.700 -0.333 0.000 2.382 110 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 110 S C 2.068 176.138 174.600 -0.883 0.000 1.027 110 S CA 1.362 59.163 58.200 -0.666 0.000 0.991 110 S CB -0.607 62.021 63.200 -0.953 0.000 0.823 110 S HN 0.662 nan 8.310 nan 0.000 0.469 111 G N 0.951 109.387 108.800 -0.607 0.000 2.403 111 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.216 111 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.216 111 G C 1.415 176.382 174.900 0.112 0.000 1.154 111 G CA 0.752 45.779 45.100 -0.123 0.000 0.784 111 G HN 0.426 nan 8.290 nan 0.000 0.538 112 V N 1.359 121.307 119.914 0.056 0.000 2.307 112 V HA -0.123 3.997 4.120 -0.000 0.000 0.245 112 V C 2.538 178.690 176.094 0.097 0.000 1.045 112 V CA 2.075 64.465 62.300 0.151 0.000 1.024 112 V CB -0.394 31.451 31.823 0.037 0.000 0.651 112 V HN 0.231 nan 8.190 nan 0.000 0.449 113 D N -1.186 119.211 120.400 -0.005 0.000 2.144 113 D HA -0.223 4.417 4.640 -0.000 0.000 0.199 113 D C 1.699 178.018 176.300 0.031 0.000 0.984 113 D CA 1.305 55.291 54.000 -0.023 0.000 0.834 113 D CB -0.301 40.457 40.800 -0.070 0.000 0.955 113 D HN 0.656 nan 8.370 nan 0.000 0.465 114 W N 1.083 122.335 121.300 -0.081 0.000 2.363 114 W HA -0.178 4.482 4.660 -0.000 0.000 0.296 114 W C 2.020 178.514 176.519 -0.041 0.000 1.212 114 W CA 1.052 58.404 57.345 0.012 0.000 1.260 114 W CB -0.112 29.487 29.460 0.231 0.000 1.131 114 W HN -0.234 nan 8.180 nan 0.000 0.530 115 V N 1.102 121.145 119.914 0.215 0.000 2.358 115 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 115 V C 2.486 178.411 176.094 -0.282 0.000 1.047 115 V CA 2.028 64.243 62.300 -0.141 0.000 1.035 115 V CB -1.646 30.163 31.823 -0.024 0.000 0.658 115 V HN 0.311 nan 8.190 nan 0.000 0.452 116 A N -0.790 121.973 122.820 -0.095 0.000 1.940 116 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 116 A C 2.139 179.614 177.584 -0.183 0.000 1.176 116 A CA 2.091 54.069 52.037 -0.097 0.000 0.631 116 A CB -0.421 18.547 19.000 -0.054 0.000 0.814 116 A HN 0.602 nan 8.150 nan 0.000 0.446 117 Q N -1.383 118.266 119.800 -0.252 0.000 2.354 117 Q HA 0.033 4.373 4.340 -0.000 0.000 0.203 117 Q C 1.172 176.941 176.000 -0.383 0.000 0.933 117 Q CA 1.216 56.853 55.803 -0.278 0.000 0.901 117 Q CB 0.135 28.720 28.738 -0.256 0.000 1.007 117 Q HN 0.769 nan 8.270 nan 0.000 0.495 118 N N -0.691 117.660 118.700 -0.582 0.000 2.227 118 N HA 0.203 4.943 4.740 -0.000 0.000 0.196 118 N C -0.628 174.649 175.510 -0.389 0.000 1.142 118 N CA 0.130 52.799 53.050 -0.635 0.000 0.887 118 N CB 0.729 38.437 38.487 -1.298 0.000 1.022 118 N HN 0.070 nan 8.380 nan 0.000 0.500 119 A N 0.483 123.069 122.820 -0.391 0.000 2.540 119 A HA 0.284 4.604 4.320 -0.000 0.000 0.239 119 A C 1.052 178.599 177.584 -0.062 0.000 1.061 119 A CA 0.238 52.170 52.037 -0.174 0.000 0.758 119 A CB 0.154 19.035 19.000 -0.199 0.000 0.991 119 A HN 0.349 nan 8.150 nan 0.000 0.502 120 S N 2.681 118.397 115.700 0.027 0.000 2.998 120 S HA 0.463 4.933 4.470 -0.000 0.000 0.208 120 S C 1.278 175.882 174.600 0.006 0.000 0.876 120 S CA 0.353 58.553 58.200 -0.001 0.000 0.836 120 S CB -0.821 62.381 63.200 0.002 0.000 0.817 120 S HN 1.166 nan 8.310 nan 0.000 0.631 121 G N 2.427 111.237 108.800 0.016 0.000 2.582 121 G HA2 0.554 4.514 3.960 -0.000 0.000 0.232 121 G HA3 0.554 4.514 3.960 -0.000 0.000 0.232 121 G C -2.846 172.064 174.900 0.017 0.000 1.458 121 G CA -1.536 43.566 45.100 0.003 0.000 1.062 121 G HN 0.333 nan 8.290 nan 0.000 0.566 122 P HA 0.244 nan 4.420 nan 0.000 0.262 122 P C -0.706 176.612 177.300 0.029 0.000 1.199 122 P CA 0.417 63.523 63.100 0.010 0.000 0.763 122 P CB 0.914 32.609 31.700 -0.008 0.000 0.790 123 S N 1.502 117.238 115.700 0.059 0.000 2.569 123 S HA 0.684 5.154 4.470 -0.000 0.000 0.280 123 S C -1.079 173.571 174.600 0.082 0.000 1.111 123 S CA -0.706 57.566 58.200 0.119 0.000 0.887 123 S CB 2.175 65.514 63.200 0.232 0.000 1.095 123 S HN 0.304 nan 8.310 nan 0.000 0.476 124 V N 1.365 121.331 119.914 0.087 0.000 2.711 124 V HA 0.799 4.919 4.120 -0.000 0.000 0.304 124 V C -0.841 175.223 176.094 -0.049 0.000 1.097 124 V CA -0.438 61.861 62.300 -0.003 0.000 0.906 124 V CB 1.431 33.240 31.823 -0.024 0.000 1.015 124 V HN 1.166 nan 8.190 nan 0.000 0.427 125 A N 5.194 127.829 122.820 -0.308 0.000 2.295 125 A HA 0.779 5.099 4.320 -0.000 0.000 0.318 125 A C -0.298 177.060 177.584 -0.376 0.000 1.134 125 A CA -0.615 51.104 52.037 -0.530 0.000 0.827 125 A CB 0.931 18.957 19.000 -1.623 0.000 1.136 125 A HN 0.878 nan 8.150 nan 0.000 0.493 126 N N 1.933 120.513 118.700 -0.200 0.000 2.461 126 N HA 0.417 5.157 4.740 -0.000 0.000 0.284 126 N C -1.627 173.891 175.510 0.014 0.000 1.049 126 N CA -0.194 52.822 53.050 -0.058 0.000 0.889 126 N CB 1.212 39.689 38.487 -0.016 0.000 1.365 126 N HN 0.624 nan 8.380 nan 0.000 0.499 127 M N 2.451 122.096 119.600 0.074 0.000 2.182 127 M HA 0.166 4.646 4.480 -0.000 0.000 0.285 127 M C 0.038 176.408 176.300 0.116 0.000 0.956 127 M CA -0.367 55.004 55.300 0.118 0.000 0.878 127 M CB 0.891 33.600 32.600 0.182 0.000 1.373 127 M HN 0.265 nan 8.290 nan 0.000 0.393 128 S N 3.764 119.546 115.700 0.137 0.000 4.069 128 S HA 0.368 4.838 4.470 -0.000 0.000 0.192 128 S C -0.375 174.302 174.600 0.129 0.000 1.441 128 S CA -0.336 57.977 58.200 0.188 0.000 0.994 128 S CB -0.953 62.440 63.200 0.322 0.000 1.456 128 S HN 0.557 nan 8.310 nan 0.000 0.458 129 L N -2.191 119.073 121.223 0.067 0.000 2.622 129 L HA 1.072 5.412 4.340 -0.000 0.000 0.258 129 L C -0.401 176.479 176.870 0.018 0.000 0.996 129 L CA -0.728 54.115 54.840 0.006 0.000 0.858 129 L CB 1.180 43.223 42.059 -0.025 0.000 1.449 129 L HN 0.117 nan 8.230 nan 0.000 0.411 130 G N -1.657 107.141 108.800 -0.003 0.000 2.559 130 G HA2 0.845 4.805 3.960 -0.000 0.000 0.291 130 G HA3 0.845 4.805 3.960 -0.000 0.000 0.291 130 G C -0.951 173.940 174.900 -0.014 0.000 1.424 130 G CA 0.039 45.137 45.100 -0.002 0.000 0.786 130 G HN 1.491 nan 8.290 nan 0.000 0.485 131 G N -1.704 107.086 108.800 -0.016 0.000 2.356 131 G HA2 0.660 4.620 3.960 -0.000 0.000 0.281 131 G HA3 0.660 4.620 3.960 -0.000 0.000 0.281 131 G C 0.229 175.115 174.900 -0.023 0.000 1.246 131 G CA 0.465 45.553 45.100 -0.020 0.000 0.889 131 G HN 1.648 nan 8.290 nan 0.000 0.486 132 G N -0.869 107.918 108.800 -0.022 0.000 2.684 132 G HA2 0.468 4.428 3.960 -0.000 0.000 0.255 132 G HA3 0.468 4.428 3.960 -0.000 0.000 0.255 132 G C 0.150 175.036 174.900 -0.025 0.000 1.219 132 G CA -0.078 45.008 45.100 -0.023 0.000 0.901 132 G HN 0.702 nan 8.290 nan 0.000 0.548 133 Q N -0.804 118.981 119.800 -0.025 0.000 2.386 133 Q HA 0.370 4.710 4.340 -0.000 0.000 0.282 133 Q C 0.098 176.082 176.000 -0.025 0.000 1.050 133 Q CA 0.691 56.478 55.803 -0.026 0.000 0.918 133 Q CB 0.970 29.693 28.738 -0.025 0.000 1.266 133 Q HN 0.405 nan 8.270 nan 0.000 0.423 134 S N 0.018 115.702 115.700 -0.028 0.000 2.382 134 S HA 0.112 4.582 4.470 -0.000 0.000 0.228 134 S C 0.463 175.043 174.600 -0.034 0.000 0.996 134 S CA -0.179 58.003 58.200 -0.029 0.000 1.094 134 S CB 0.289 63.471 63.200 -0.030 0.000 1.209 134 S HN 0.758 nan 8.310 nan 0.000 0.420 135 T N 1.802 116.336 114.554 -0.032 0.000 2.833 135 T HA -0.024 4.326 4.350 -0.000 0.000 0.269 135 T C 2.026 176.700 174.700 -0.042 0.000 1.054 135 T CA 1.263 63.341 62.100 -0.036 0.000 1.135 135 T CB -0.439 68.411 68.868 -0.031 0.000 0.869 135 T HN 0.729 nan 8.240 nan 0.000 0.466 136 A N 1.448 124.243 122.820 -0.041 0.000 1.902 136 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 136 A C 2.305 179.855 177.584 -0.056 0.000 1.181 136 A CA 1.477 53.487 52.037 -0.046 0.000 0.623 136 A CB -0.819 18.157 19.000 -0.040 0.000 0.818 136 A HN 0.459 nan 8.150 nan 0.000 0.443 137 L N 0.131 121.322 121.223 -0.053 0.000 2.044 137 L HA -0.096 4.244 4.340 -0.000 0.000 0.205 137 L C 1.595 178.420 176.870 -0.075 0.000 1.075 137 L CA 2.449 57.254 54.840 -0.060 0.000 0.747 137 L CB -0.872 41.160 42.059 -0.045 0.000 0.903 137 L HN 0.313 nan 8.230 nan 0.000 0.435 138 D N -0.826 119.535 120.400 -0.066 0.000 2.116 138 D HA -0.228 4.412 4.640 -0.000 0.000 0.193 138 D C 2.380 178.623 176.300 -0.094 0.000 0.998 138 D CA 1.664 55.619 54.000 -0.074 0.000 0.836 138 D CB -0.332 40.435 40.800 -0.056 0.000 0.951 138 D HN 0.414 nan 8.370 nan 0.000 0.449 139 S N -0.562 115.089 115.700 -0.082 0.000 2.402 139 S HA -0.068 4.402 4.470 -0.000 0.000 0.229 139 S C 1.939 176.474 174.600 -0.109 0.000 1.021 139 S CA 1.241 59.391 58.200 -0.084 0.000 0.974 139 S CB -0.114 63.047 63.200 -0.066 0.000 0.800 139 S HN 0.266 nan 8.310 nan 0.000 0.484 140 A N 0.546 123.295 122.820 -0.119 0.000 1.929 140 A HA 0.064 4.384 4.320 -0.000 0.000 0.216 140 A C 2.247 179.693 177.584 -0.231 0.000 1.176 140 A CA 1.498 53.449 52.037 -0.143 0.000 0.628 140 A CB -0.714 18.214 19.000 -0.121 0.000 0.816 140 A HN 0.445 nan 8.150 nan 0.000 0.444 141 V N -0.193 119.556 119.914 -0.276 0.000 2.379 141 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 141 V C 2.629 178.472 176.094 -0.419 0.000 1.044 141 V CA 1.950 63.955 62.300 -0.493 0.000 1.036 141 V CB -0.755 30.840 31.823 -0.380 0.000 0.664 141 V HN 0.703 nan 8.190 nan 0.000 0.453 142 Q N 0.313 119.971 119.800 -0.237 0.000 2.135 142 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 142 Q C 2.192 178.101 176.000 -0.152 0.000 0.981 142 Q CA 2.048 57.754 55.803 -0.161 0.000 0.856 142 Q CB -0.369 28.305 28.738 -0.107 0.000 0.902 142 Q HN 0.679 nan 8.270 nan 0.000 0.425 143 G N -0.244 108.459 108.800 -0.161 0.000 2.421 143 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.217 143 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.217 143 G C 1.372 176.192 174.900 -0.134 0.000 1.143 143 G CA 0.678 45.702 45.100 -0.126 0.000 0.784 143 G HN 0.457 nan 8.290 nan 0.000 0.541 144 A N 0.653 123.345 122.820 -0.215 0.000 1.929 144 A HA 0.191 4.511 4.320 -0.000 0.000 0.216 144 A C 2.317 179.864 177.584 -0.061 0.000 1.176 144 A CA 0.829 52.773 52.037 -0.157 0.000 0.628 144 A CB -0.247 18.587 19.000 -0.277 0.000 0.816 144 A HN 0.342 nan 8.150 nan 0.000 0.444 145 I N -0.798 119.689 120.570 -0.137 0.000 2.315 145 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 145 I C 2.634 178.748 176.117 -0.006 0.000 1.117 145 I CA 1.510 62.807 61.300 -0.005 0.000 1.404 145 I CB -0.174 37.808 38.000 -0.031 0.000 1.071 145 I HN 0.326 nan 8.210 nan 0.000 0.419 146 Q N 0.870 120.645 119.800 -0.042 0.000 2.167 146 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 146 Q C 2.278 178.266 176.000 -0.021 0.000 0.970 146 Q CA 1.912 57.697 55.803 -0.030 0.000 0.855 146 Q CB -0.208 28.504 28.738 -0.044 0.000 0.911 146 Q HN 0.555 nan 8.270 nan 0.000 0.438 147 S N -2.019 113.667 115.700 -0.023 0.000 2.522 147 S HA 0.155 4.625 4.470 -0.000 0.000 0.227 147 S C 1.242 175.840 174.600 -0.002 0.000 0.986 147 S CA 0.635 58.824 58.200 -0.019 0.000 0.929 147 S CB 0.165 63.346 63.200 -0.032 0.000 0.769 147 S HN 0.600 nan 8.310 nan 0.000 0.529 148 G N -0.382 108.430 108.800 0.020 0.000 2.145 148 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.145 148 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.145 148 G C -0.297 174.637 174.900 0.057 0.000 1.017 148 G CA -0.230 44.889 45.100 0.031 0.000 0.682 148 G HN 0.675 nan 8.290 nan 0.000 0.504 149 V N 1.452 121.428 119.914 0.103 0.000 2.409 149 V HA 0.633 4.753 4.120 -0.000 0.000 0.291 149 V C 0.625 176.866 176.094 0.245 0.000 1.020 149 V CA -0.520 61.867 62.300 0.146 0.000 0.848 149 V CB 1.721 33.639 31.823 0.160 0.000 0.990 149 V HN 0.335 nan 8.190 nan 0.000 0.430 150 S N 4.852 120.646 115.700 0.155 0.000 2.528 150 S HA 0.536 5.006 4.470 -0.000 0.000 0.277 150 S C -0.597 174.107 174.600 0.174 0.000 1.297 150 S CA -0.055 58.249 58.200 0.173 0.000 1.052 150 S CB 0.106 63.361 63.200 0.091 0.000 0.917 150 S HN 0.449 nan 8.310 nan 0.000 0.492 151 F N 3.306 123.272 119.950 0.027 0.000 2.402 151 F HA 0.410 4.937 4.527 0.000 0.000 0.355 151 F C 0.235 176.053 175.800 0.029 0.000 1.123 151 F CA -0.922 57.097 58.000 0.031 0.000 1.021 151 F CB 1.009 40.021 39.000 0.021 0.000 1.160 151 F HN 0.290 nan 8.300 nan 0.000 0.451 152 M N 5.954 125.606 119.600 0.087 0.000 2.180 152 M HA 0.428 4.908 4.480 -0.000 0.000 0.358 152 M C -0.759 175.606 176.300 0.108 0.000 1.233 152 M CA -0.208 55.139 55.300 0.078 0.000 1.114 152 M CB 0.728 33.347 32.600 0.032 0.000 1.594 152 M HN 0.392 nan 8.290 nan 0.000 0.467 153 L N 2.135 123.420 121.223 0.104 0.000 2.409 153 L HA 0.705 5.045 4.340 -0.000 0.000 0.272 153 L C 0.137 177.055 176.870 0.079 0.000 0.980 153 L CA -1.071 53.831 54.840 0.104 0.000 0.826 153 L CB 1.837 43.956 42.059 0.099 0.000 1.268 153 L HN 0.788 nan 8.230 nan 0.000 0.407 154 A N 1.699 124.572 122.820 0.088 0.000 2.462 154 A HA 0.557 4.877 4.320 -0.000 0.000 0.243 154 A C 1.137 178.759 177.584 0.063 0.000 1.076 154 A CA 0.454 52.546 52.037 0.091 0.000 0.773 154 A CB 0.900 19.970 19.000 0.117 0.000 1.010 154 A HN 0.980 nan 8.150 nan 0.000 0.493 155 A N 2.000 124.856 122.820 0.060 0.000 1.968 155 A HA 0.469 4.789 4.320 -0.000 0.000 0.217 155 A C 1.438 179.031 177.584 0.016 0.000 1.169 155 A CA 1.583 53.633 52.037 0.021 0.000 0.638 155 A CB -0.775 18.231 19.000 0.009 0.000 0.812 155 A HN 2.812 nan 8.150 nan 0.000 0.446 156 G N -1.623 107.215 108.800 0.063 0.000 2.459 156 G HA2 0.055 4.015 3.960 -0.000 0.000 0.685 156 G HA3 0.055 4.015 3.960 -0.000 0.000 0.685 156 G C -0.802 174.174 174.900 0.127 0.000 1.303 156 G CA -0.202 44.933 45.100 0.057 0.000 0.907 156 G HN 0.257 nan 8.290 nan 0.000 0.632 157 N N -0.083 118.690 118.700 0.123 0.000 2.480 157 N HA 0.254 4.994 4.740 -0.000 0.000 0.281 157 N C 0.745 176.362 175.510 0.178 0.000 1.381 157 N CA 0.318 53.500 53.050 0.221 0.000 0.903 157 N CB 1.204 39.738 38.487 0.078 0.000 1.274 157 N HN 0.419 nan 8.380 nan 0.000 0.505 158 S N 0.535 116.302 115.700 0.111 0.000 2.593 158 S HA 0.038 4.508 4.470 -0.000 0.000 0.236 158 S C 0.660 175.324 174.600 0.106 0.000 0.991 158 S CA -0.454 57.796 58.200 0.083 0.000 0.963 158 S CB 0.014 63.228 63.200 0.023 0.000 0.865 158 S HN 0.378 nan 8.310 nan 0.000 0.488 159 N N 1.607 120.404 118.700 0.161 0.000 2.727 159 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 159 N C -0.376 175.306 175.510 0.286 0.000 1.048 159 N CA 0.813 54.036 53.050 0.288 0.000 0.714 159 N CB -1.362 37.294 38.487 0.282 0.000 0.959 159 N HN 0.652 nan 8.380 nan 0.000 0.544 160 A N -0.645 122.036 122.820 -0.231 0.000 2.483 160 A HA 0.543 4.863 4.320 -0.000 0.000 0.286 160 A C -0.819 175.901 177.584 -1.440 0.000 1.207 160 A CA -0.508 51.193 52.037 -0.561 0.000 0.764 160 A CB 0.919 19.773 19.000 -0.243 0.000 1.341 160 A HN 0.236 nan 8.150 nan 0.000 0.428 161 D N 0.737 120.392 120.400 -1.241 0.000 2.401 161 D HA 0.366 5.006 4.640 -0.000 0.000 0.254 161 D C 1.172 177.175 176.300 -0.496 0.000 1.192 161 D CA 0.800 54.213 54.000 -0.979 0.000 0.885 161 D CB 1.431 41.948 40.800 -0.471 0.000 1.147 161 D HN 0.549 nan 8.370 nan 0.000 0.478 162 A N 3.386 125.977 122.820 -0.381 0.000 2.209 162 A HA -0.099 4.221 4.320 -0.000 0.000 0.212 162 A C 2.196 179.703 177.584 -0.128 0.000 1.158 162 A CA 0.321 52.236 52.037 -0.203 0.000 0.742 162 A CB -0.256 18.661 19.000 -0.138 0.000 0.790 162 A HN 0.738 nan 8.150 nan 0.000 0.472 163 c N 0.286 118.813 118.600 -0.122 0.000 2.500 163 c HA 0.030 4.600 4.570 -0.000 0.000 0.273 163 c C 1.668 175.719 174.090 -0.066 0.000 1.428 163 c CA 0.436 56.723 56.329 -0.071 0.000 1.766 163 c CB -1.167 41.315 42.510 -0.046 0.000 1.817 163 c HN 0.615 nan 8.230 nan 0.000 0.543 164 N N 0.359 119.007 118.700 -0.087 0.000 2.268 164 N HA 0.042 4.782 4.740 -0.000 0.000 0.204 164 N C 0.043 175.517 175.510 -0.061 0.000 1.124 164 N CA 0.431 53.440 53.050 -0.068 0.000 0.838 164 N CB 0.227 38.670 38.487 -0.074 0.000 0.994 164 N HN 0.390 nan 8.380 nan 0.000 0.489 165 T N 0.092 114.609 114.554 -0.062 0.000 2.829 165 T HA 0.425 4.775 4.350 -0.000 0.000 0.280 165 T C -0.196 174.482 174.700 -0.036 0.000 0.999 165 T CA -0.341 61.730 62.100 -0.048 0.000 0.983 165 T CB 1.971 70.807 68.868 -0.053 0.000 0.968 165 T HN -0.182 nan 8.240 nan 0.000 0.446 166 S N 3.692 119.376 115.700 -0.028 0.000 2.509 166 S HA 0.456 4.926 4.470 -0.000 0.000 0.297 166 S C -1.750 172.843 174.600 -0.012 0.000 1.118 166 S CA -1.262 56.925 58.200 -0.023 0.000 1.074 166 S CB 1.667 64.851 63.200 -0.027 0.000 1.038 166 S HN 0.542 nan 8.310 nan 0.000 0.498 167 P HA 0.181 nan 4.420 nan 0.000 0.255 167 P C 0.969 178.268 177.300 -0.003 0.000 1.248 167 P CA 0.076 63.171 63.100 -0.008 0.000 0.807 167 P CB -0.054 31.649 31.700 0.006 0.000 1.150 168 A N 2.457 125.277 122.820 -0.000 0.000 1.958 168 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 168 A C 2.277 179.853 177.584 -0.015 0.000 1.178 168 A CA 1.929 53.964 52.037 -0.003 0.000 0.642 168 A CB -1.179 17.812 19.000 -0.015 0.000 0.816 168 A HN 0.371 nan 8.150 nan 0.000 0.453 169 R N -0.632 119.853 120.500 -0.024 0.000 2.323 169 R HA 0.181 4.521 4.340 -0.000 0.000 0.198 169 R C -0.324 175.962 176.300 -0.023 0.000 0.988 169 R CA 0.339 56.423 56.100 -0.028 0.000 1.041 169 R CB -0.651 29.629 30.300 -0.033 0.000 0.926 169 R HN 0.152 nan 8.270 nan 0.000 0.476 170 V N 3.901 123.801 119.914 -0.023 0.000 2.425 170 V HA 0.040 4.160 4.120 -0.000 0.000 0.276 170 V C -1.347 174.737 176.094 -0.017 0.000 1.017 170 V CA -0.992 61.291 62.300 -0.029 0.000 1.062 170 V CB 1.081 32.877 31.823 -0.046 0.000 0.997 170 V HN 0.171 nan 8.190 nan 0.000 0.476 171 P HA -0.151 nan 4.420 nan 0.000 0.215 171 P C 1.793 179.094 177.300 0.001 0.000 1.157 171 P CA 1.680 64.776 63.100 -0.006 0.000 0.874 171 P CB 0.060 31.756 31.700 -0.006 0.000 0.790 172 S N -1.301 114.396 115.700 -0.005 0.000 2.474 172 S HA 0.040 4.510 4.470 -0.000 0.000 0.235 172 S C 1.363 175.979 174.600 0.026 0.000 0.997 172 S CA 0.438 58.642 58.200 0.006 0.000 0.949 172 S CB -1.463 61.732 63.200 -0.008 0.000 0.766 172 S HN 0.196 nan 8.310 nan 0.000 0.517 173 G N 0.730 109.546 108.800 0.026 0.000 2.606 173 G HA2 0.468 4.428 3.960 -0.000 0.000 0.252 173 G HA3 0.468 4.428 3.960 -0.000 0.000 0.252 173 G C -0.744 174.192 174.900 0.059 0.000 1.206 173 G CA -0.586 44.553 45.100 0.065 0.000 0.861 173 G HN 0.269 nan 8.290 nan 0.000 0.561 174 V N 1.252 121.211 119.914 0.076 0.000 2.304 174 V HA 0.255 4.375 4.120 -0.000 0.000 0.269 174 V C 0.315 176.435 176.094 0.043 0.000 1.036 174 V CA -0.438 61.894 62.300 0.053 0.000 0.840 174 V CB 0.611 32.467 31.823 0.056 0.000 1.036 174 V HN 0.702 nan 8.190 nan 0.000 0.466 175 T N 4.892 119.457 114.554 0.018 0.000 2.771 175 T HA 0.495 4.845 4.350 -0.000 0.000 0.291 175 T C -0.086 174.599 174.700 -0.025 0.000 0.954 175 T CA -0.227 61.876 62.100 0.005 0.000 1.045 175 T CB 1.360 70.222 68.868 -0.010 0.000 0.917 175 T HN 0.324 nan 8.240 nan 0.000 0.484 176 V N 3.232 123.144 119.914 -0.003 0.000 2.409 176 V HA 0.668 4.788 4.120 -0.000 0.000 0.291 176 V C 0.845 176.940 176.094 0.002 0.000 1.020 176 V CA -0.895 61.399 62.300 -0.010 0.000 0.848 176 V CB 1.519 33.371 31.823 0.049 0.000 0.990 176 V HN 1.001 nan 8.190 nan 0.000 0.430 177 G N 2.433 111.177 108.800 -0.093 0.000 2.547 177 G HA2 0.530 4.490 3.960 -0.000 0.000 0.291 177 G HA3 0.530 4.490 3.960 -0.000 0.000 0.291 177 G C -0.341 174.727 174.900 0.281 0.000 1.211 177 G CA -0.318 44.804 45.100 0.038 0.000 0.950 177 G HN 0.732 nan 8.290 nan 0.000 0.504 178 S N -1.343 114.578 115.700 0.368 0.000 2.532 178 S HA 0.791 5.261 4.470 -0.000 0.000 0.301 178 S C 0.078 174.801 174.600 0.204 0.000 1.083 178 S CA -0.177 58.197 58.200 0.290 0.000 1.025 178 S CB 1.429 64.801 63.200 0.287 0.000 1.056 178 S HN 1.139 nan 8.310 nan 0.000 0.494 179 T N 0.278 114.939 114.554 0.179 0.000 2.887 179 T HA 0.757 5.107 4.350 -0.000 0.000 0.292 179 T C 0.205 175.011 174.700 0.178 0.000 1.087 179 T CA -0.531 61.612 62.100 0.070 0.000 1.009 179 T CB 1.057 69.953 68.868 0.047 0.000 1.203 179 T HN 0.758 nan 8.240 nan 0.000 0.518 180 T N -1.833 112.706 114.554 -0.026 0.000 2.893 180 T HA 0.466 4.816 4.350 -0.000 0.000 0.279 180 T C 1.460 175.749 174.700 -0.685 0.000 0.991 180 T CA -0.020 61.917 62.100 -0.272 0.000 0.950 180 T CB 0.891 69.599 68.868 -0.266 0.000 1.223 180 T HN 0.932 nan 8.240 nan 0.000 0.585 181 S N -0.411 114.541 115.700 -1.246 0.000 2.562 181 S HA 0.007 4.477 4.470 -0.000 0.000 0.221 181 S C 1.748 176.097 174.600 -0.417 0.000 0.975 181 S CA 0.419 57.961 58.200 -1.097 0.000 0.918 181 S CB -0.821 61.642 63.200 -1.228 0.000 0.772 181 S HN 0.900 nan 8.310 nan 0.000 0.531 182 S N 0.678 116.180 115.700 -0.330 0.000 2.605 182 S HA 0.171 4.641 4.470 -0.000 0.000 0.217 182 S C 0.090 174.606 174.600 -0.140 0.000 0.958 182 S CA 0.160 58.246 58.200 -0.189 0.000 0.919 182 S CB -0.436 62.663 63.200 -0.168 0.000 0.780 182 S HN 0.306 nan 8.310 nan 0.000 0.507 183 D N 0.800 121.118 120.400 -0.136 0.000 3.079 183 D HA -0.144 4.496 4.640 -0.000 0.000 0.214 183 D C 0.001 176.209 176.300 -0.153 0.000 1.145 183 D CA 1.277 55.217 54.000 -0.101 0.000 0.958 183 D CB -1.741 39.022 40.800 -0.062 0.000 1.117 183 D HN 0.572 nan 8.370 nan 0.000 0.416 184 S N -0.470 115.129 115.700 -0.169 0.000 2.601 184 S HA 0.291 4.761 4.470 -0.000 0.000 0.271 184 S C 0.369 174.824 174.600 -0.242 0.000 1.305 184 S CA -0.598 57.487 58.200 -0.191 0.000 1.022 184 S CB 1.324 64.430 63.200 -0.157 0.000 0.940 184 S HN 0.293 nan 8.310 nan 0.000 0.525 185 R N 2.778 123.096 120.500 -0.302 0.000 2.538 185 R HA 0.070 4.410 4.340 -0.000 0.000 0.282 185 R C -0.233 175.931 176.300 -0.227 0.000 1.009 185 R CA 0.011 55.929 56.100 -0.303 0.000 1.063 185 R CB 0.016 30.177 30.300 -0.233 0.000 0.945 185 R HN 0.688 nan 8.270 nan 0.000 0.414 186 S N 2.345 117.877 115.700 -0.281 0.000 2.552 186 S HA -0.074 4.396 4.470 -0.000 0.000 0.289 186 S C 1.461 175.762 174.600 -0.499 0.000 1.304 186 S CA 0.100 58.000 58.200 -0.500 0.000 1.063 186 S CB 1.279 63.882 63.200 -0.994 0.000 0.848 186 S HN 0.814 nan 8.310 nan 0.000 0.499 187 S N 2.403 117.911 115.700 -0.320 0.000 2.442 187 S HA -0.150 4.320 4.470 -0.000 0.000 0.236 187 S C 1.400 175.995 174.600 -0.009 0.000 1.007 187 S CA 1.020 59.156 58.200 -0.106 0.000 0.965 187 S CB -0.656 62.540 63.200 -0.008 0.000 0.773 187 S HN 0.822 nan 8.310 nan 0.000 0.504 188 F N 1.866 121.880 119.950 0.107 0.000 2.569 188 F HA 0.448 4.975 4.527 0.000 0.000 0.295 188 F C 1.046 176.930 175.800 0.140 0.000 1.115 188 F CA -0.416 57.650 58.000 0.111 0.000 1.450 188 F CB -1.090 37.962 39.000 0.088 0.000 1.107 188 F HN 0.151 nan 8.300 nan 0.000 0.563 189 S N 1.507 117.161 115.700 -0.076 0.000 2.560 189 S HA 0.074 4.544 4.470 -0.000 0.000 0.284 189 S C 0.179 174.921 174.600 0.236 0.000 1.327 189 S CA -0.469 57.826 58.200 0.159 0.000 1.055 189 S CB -0.309 62.925 63.200 0.057 0.000 0.868 189 S HN 0.518 nan 8.310 nan 0.000 0.506 190 N N 3.081 121.869 118.700 0.147 0.000 2.354 190 N HA 0.392 5.132 4.740 -0.000 0.000 0.246 190 N C -0.277 175.268 175.510 0.057 0.000 1.285 190 N CA 0.026 53.029 53.050 -0.078 0.000 0.925 190 N CB 0.355 38.752 38.487 -0.150 0.000 1.174 190 N HN 0.740 nan 8.380 nan 0.000 0.478 191 W N -1.651 119.685 121.300 0.060 0.000 2.961 191 W HA 0.610 5.270 4.660 -0.000 0.000 0.368 191 W C -0.172 176.360 176.519 0.023 0.000 1.213 191 W CA -0.813 56.563 57.345 0.052 0.000 1.173 191 W CB 0.214 29.734 29.460 0.101 0.000 1.487 191 W HN 0.829 nan 8.180 nan 0.000 0.585 192 G N 0.434 109.536 108.800 0.503 0.000 2.409 192 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.421 192 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.421 192 G C 0.434 175.432 174.900 0.164 0.000 1.259 192 G CA 0.354 45.690 45.100 0.393 0.000 1.011 192 G HN 1.325 nan 8.290 nan 0.000 0.497 193 S N -1.538 114.235 115.700 0.122 0.000 2.481 193 S HA 0.002 4.472 4.470 -0.000 0.000 0.231 193 S C 2.005 176.624 174.600 0.031 0.000 0.996 193 S CA 2.044 60.285 58.200 0.069 0.000 0.942 193 S CB -0.336 62.902 63.200 0.063 0.000 0.768 193 S HN 1.114 nan 8.310 nan 0.000 0.520 194 c N 1.331 119.939 118.600 0.013 0.000 2.563 194 c HA 0.353 4.923 4.570 -0.000 0.000 0.268 194 c C 0.964 175.038 174.090 -0.026 0.000 1.365 194 c CA -0.541 55.782 56.329 -0.011 0.000 1.754 194 c CB -0.934 41.560 42.510 -0.027 0.000 1.932 194 c HN 0.419 nan 8.230 nan 0.000 0.536 195 V N 2.553 122.443 119.914 -0.039 0.000 2.455 195 V HA 0.077 4.197 4.120 -0.000 0.000 0.273 195 V C 0.741 176.776 176.094 -0.098 0.000 1.045 195 V CA 0.607 62.849 62.300 -0.096 0.000 0.976 195 V CB 0.745 32.464 31.823 -0.174 0.000 0.993 195 V HN 0.453 nan 8.190 nan 0.000 0.475 196 D N 3.843 124.194 120.400 -0.082 0.000 2.183 196 D HA 0.137 4.777 4.640 -0.000 0.000 0.205 196 D C 0.442 176.702 176.300 -0.067 0.000 0.962 196 D CA 1.089 55.061 54.000 -0.046 0.000 0.849 196 D CB 0.747 41.543 40.800 -0.008 0.000 0.978 196 D HN 0.568 nan 8.370 nan 0.000 0.488 197 L N -3.603 117.541 121.223 -0.132 0.000 2.838 197 L HA 0.506 4.846 4.340 -0.000 0.000 0.266 197 L C -1.634 175.096 176.870 -0.234 0.000 1.040 197 L CA -0.996 53.773 54.840 -0.118 0.000 0.906 197 L CB 1.448 43.526 42.059 0.031 0.000 1.501 197 L HN -0.337 nan 8.230 nan 0.000 0.407 198 F N 0.754 120.747 119.950 0.073 0.000 2.440 198 F HA 0.926 5.453 4.527 -0.000 0.000 0.328 198 F C 0.593 176.427 175.800 0.057 0.000 1.070 198 F CA 0.071 58.111 58.000 0.068 0.000 1.011 198 F CB 2.117 41.156 39.000 0.065 0.000 1.226 198 F HN 0.839 nan 8.300 nan 0.000 0.491 199 A N 1.906 124.878 122.820 0.253 0.000 2.612 199 A HA 0.703 5.023 4.320 -0.000 0.000 0.293 199 A C -3.026 174.556 177.584 -0.004 0.000 1.075 199 A CA -1.922 50.164 52.037 0.083 0.000 0.680 199 A CB 1.287 20.311 19.000 0.040 0.000 1.279 199 A HN 0.386 nan 8.150 nan 0.000 0.411 200 P HA 0.204 nan 4.420 nan 0.000 0.258 200 P C 0.746 177.900 177.300 -0.242 0.000 1.187 200 P CA 1.210 64.069 63.100 -0.402 0.000 0.767 200 P CB 0.612 31.513 31.700 -1.333 0.000 0.770 201 G N 1.590 110.492 108.800 0.169 0.000 3.215 201 G HA2 0.044 4.004 3.960 -0.000 0.000 0.236 201 G HA3 0.044 4.004 3.960 -0.000 0.000 0.236 201 G C 0.125 175.280 174.900 0.425 0.000 1.029 201 G CA 0.140 45.408 45.100 0.281 0.000 0.909 201 G HN 0.426 nan 8.290 nan 0.000 0.543 202 S N 0.815 116.822 115.700 0.511 0.000 2.480 202 S HA 0.431 4.901 4.470 -0.000 0.000 0.286 202 S C 0.029 174.931 174.600 0.504 0.000 1.180 202 S CA -0.264 58.221 58.200 0.475 0.000 1.075 202 S CB 1.220 64.611 63.200 0.318 0.000 0.996 202 S HN 0.395 nan 8.310 nan 0.000 0.487 203 Q N 1.364 121.367 119.800 0.339 0.000 2.454 203 Q HA -0.152 4.188 4.340 -0.000 0.000 0.341 203 Q C -0.924 175.296 176.000 0.366 0.000 1.437 203 Q CA 0.593 56.571 55.803 0.291 0.000 0.935 203 Q CB -1.185 27.688 28.738 0.226 0.000 1.164 203 Q HN 0.452 nan 8.270 nan 0.000 0.373 204 I N 0.883 121.612 120.570 0.265 0.000 2.321 204 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 204 I C 0.593 176.797 176.117 0.145 0.000 0.998 204 I CA -0.335 61.072 61.300 0.178 0.000 1.227 204 I CB 1.393 39.520 38.000 0.210 0.000 1.368 204 I HN 0.187 nan 8.210 nan 0.000 0.466 205 K N 4.571 124.946 120.400 -0.043 0.000 2.297 205 K HA 0.452 4.772 4.320 -0.000 0.000 0.286 205 K C -0.313 176.051 176.600 -0.392 0.000 1.053 205 K CA 0.099 56.261 56.287 -0.208 0.000 0.940 205 K CB 0.861 33.096 32.500 -0.442 0.000 1.019 205 K HN 0.702 nan 8.250 nan 0.000 0.475 206 S N 1.993 117.451 115.700 -0.403 0.000 2.752 206 S HA 0.636 5.106 4.470 -0.000 0.000 0.284 206 S C -1.430 173.123 174.600 -0.079 0.000 1.189 206 S CA -0.547 57.369 58.200 -0.473 0.000 0.835 206 S CB 1.023 63.597 63.200 -1.043 0.000 1.192 206 S HN 0.772 nan 8.310 nan 0.000 0.506 207 A N 1.143 123.904 122.820 -0.098 0.000 2.466 207 A HA 0.467 4.787 4.320 -0.000 0.000 0.238 207 A C -0.490 177.175 177.584 0.134 0.000 1.074 207 A CA -0.068 51.818 52.037 -0.252 0.000 0.774 207 A CB 0.136 18.536 19.000 -1.000 0.000 1.015 207 A HN 0.690 nan 8.150 nan 0.000 0.498 208 W N 1.963 123.187 121.300 -0.128 0.000 2.902 208 W HA 0.377 5.037 4.660 -0.000 0.000 0.346 208 W C 0.666 177.221 176.519 0.060 0.000 1.139 208 W CA -0.723 56.643 57.345 0.034 0.000 1.139 208 W CB 1.276 30.737 29.460 0.002 0.000 1.439 208 W HN 0.911 nan 8.180 nan 0.000 0.558 209 Y N 0.410 120.375 120.300 -0.560 0.000 2.333 209 Y HA -0.211 4.339 4.550 -0.000 0.000 0.290 209 Y C 1.760 177.592 175.900 -0.114 0.000 1.144 209 Y CA 2.045 59.940 58.100 -0.342 0.000 1.228 209 Y CB -0.604 37.556 38.460 -0.501 0.000 0.985 209 Y HN 0.213 nan 8.280 nan 0.000 0.542 210 D N -0.489 119.550 120.400 -0.603 0.000 2.328 210 D HA 0.147 4.787 4.640 -0.000 0.000 0.226 210 D C 1.830 178.034 176.300 -0.160 0.000 1.066 210 D CA 0.574 54.341 54.000 -0.388 0.000 0.861 210 D CB -0.123 40.402 40.800 -0.459 0.000 0.912 210 D HN 0.587 nan 8.370 nan 0.000 0.521 211 G N -0.912 107.834 108.800 -0.091 0.000 2.217 211 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.246 211 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.246 211 G C 0.715 175.343 174.900 -0.453 0.000 0.990 211 G CA 0.224 45.139 45.100 -0.310 0.000 0.627 211 G HN 0.804 nan 8.290 nan 0.000 0.522 212 G N -0.927 107.752 108.800 -0.201 0.000 2.882 212 G HA2 0.659 4.619 3.960 -0.000 0.000 0.164 212 G HA3 0.659 4.619 3.960 -0.000 0.000 0.164 212 G C -0.366 174.305 174.900 -0.381 0.000 1.429 212 G CA -0.409 44.544 45.100 -0.244 0.000 1.059 212 G HN 0.473 nan 8.290 nan 0.000 0.581 213 Y N -1.857 118.547 120.300 0.172 0.000 2.638 213 Y HA 0.721 5.270 4.550 -0.000 0.000 0.339 213 Y C 0.055 175.929 175.900 -0.043 0.000 1.084 213 Y CA -0.838 57.333 58.100 0.118 0.000 1.068 213 Y CB 2.682 41.163 38.460 0.034 0.000 1.294 213 Y HN 0.555 nan 8.280 nan 0.000 0.480 214 K N -0.219 120.240 120.400 0.099 0.000 2.578 214 K HA 0.500 4.820 4.320 -0.000 0.000 0.269 214 K C -1.705 174.899 176.600 0.007 0.000 0.941 214 K CA -0.601 55.575 56.287 -0.184 0.000 0.847 214 K CB 2.125 34.139 32.500 -0.810 0.000 1.397 214 K HN 0.663 nan 8.250 nan 0.000 0.422 215 T N 4.392 118.893 114.554 -0.089 0.000 2.791 215 T HA 0.661 5.011 4.350 -0.000 0.000 0.288 215 T C -0.451 174.195 174.700 -0.090 0.000 0.999 215 T CA -0.617 61.484 62.100 0.001 0.000 0.952 215 T CB -0.076 68.788 68.868 -0.005 0.000 0.938 215 T HN 0.498 nan 8.240 nan 0.000 0.444 216 I N 1.123 121.628 120.570 -0.108 0.000 3.145 216 I HA 0.857 5.027 4.170 -0.000 0.000 0.313 216 I C -0.589 175.513 176.117 -0.025 0.000 1.122 216 I CA -1.223 59.984 61.300 -0.155 0.000 0.987 216 I CB 2.375 40.178 38.000 -0.328 0.000 1.236 216 I HN 0.434 nan 8.210 nan 0.000 0.453 217 S N 0.407 116.081 115.700 -0.043 0.000 2.542 217 S HA 0.985 5.455 4.470 -0.000 0.000 0.293 217 S C -0.240 174.242 174.600 -0.197 0.000 1.089 217 S CA -0.496 57.717 58.200 0.022 0.000 0.961 217 S CB 1.796 65.063 63.200 0.112 0.000 1.062 217 S HN 1.332 nan 8.310 nan 0.000 0.483 218 G N 0.327 109.087 108.800 -0.066 0.000 2.358 218 G HA2 0.293 4.253 3.960 -0.000 0.000 0.303 218 G HA3 0.293 4.253 3.960 -0.000 0.000 0.303 218 G C 0.257 175.333 174.900 0.293 0.000 1.537 218 G CA -0.093 44.929 45.100 -0.130 0.000 0.928 218 G HN 0.730 nan 8.290 nan 0.000 0.656 219 T N -1.570 113.195 114.554 0.351 0.000 3.007 219 T HA -0.021 4.329 4.350 -0.000 0.000 0.270 219 T C 2.267 177.095 174.700 0.213 0.000 1.107 219 T CA 2.138 64.417 62.100 0.298 0.000 1.118 219 T CB -0.070 68.948 68.868 0.251 0.000 0.889 219 T HN 0.462 nan 8.240 nan 0.000 0.506 220 S N 1.242 117.060 115.700 0.197 0.000 2.423 220 S HA 0.074 4.544 4.470 -0.000 0.000 0.231 220 S C 1.724 176.409 174.600 0.142 0.000 1.014 220 S CA 1.018 59.337 58.200 0.199 0.000 0.965 220 S CB -0.347 63.046 63.200 0.321 0.000 0.785 220 S HN 0.371 nan 8.310 nan 0.000 0.495 221 M N 0.842 120.536 119.600 0.158 0.000 2.435 221 M HA 0.282 4.762 4.480 -0.000 0.000 0.265 221 M C 2.116 178.583 176.300 0.278 0.000 1.104 221 M CA 0.584 56.005 55.300 0.201 0.000 1.140 221 M CB -0.665 32.069 32.600 0.224 0.000 1.372 221 M HN 0.284 nan 8.290 nan 0.000 0.456 222 A N -0.587 122.376 122.820 0.238 0.000 1.897 222 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 222 A C 2.266 179.966 177.584 0.195 0.000 1.181 222 A CA 2.047 54.204 52.037 0.200 0.000 0.620 222 A CB -1.145 17.966 19.000 0.185 0.000 0.821 222 A HN 0.425 nan 8.150 nan 0.000 0.443 223 T N 0.882 115.532 114.554 0.161 0.000 2.708 223 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 223 T C -0.309 174.445 174.700 0.090 0.000 1.037 223 T CA 1.705 63.874 62.100 0.116 0.000 1.146 223 T CB -1.109 67.826 68.868 0.111 0.000 0.865 223 T HN 0.486 nan 8.240 nan 0.000 0.435 224 P HA -0.079 nan 4.420 nan 0.000 0.222 224 P C 0.796 178.071 177.300 -0.042 0.000 1.147 224 P CA 1.306 64.409 63.100 0.005 0.000 0.790 224 P CB -0.134 31.553 31.700 -0.021 0.000 0.780 225 H N 0.095 119.139 119.070 -0.043 0.000 2.319 225 H HA -0.108 4.448 4.556 0.000 0.000 0.299 225 H C 2.016 177.301 175.328 -0.072 0.000 1.092 225 H CA 2.171 58.172 56.048 -0.078 0.000 1.302 225 H CB -0.811 28.898 29.762 -0.088 0.000 1.373 225 H HN -0.012 nan 8.280 nan 0.000 0.497 226 V N -0.429 119.533 119.914 0.080 0.000 2.591 226 V HA -0.009 4.111 4.120 -0.000 0.000 0.249 226 V C 2.195 178.254 176.094 -0.057 0.000 1.053 226 V CA 1.432 63.731 62.300 -0.002 0.000 1.068 226 V CB -0.741 31.093 31.823 0.018 0.000 0.689 226 V HN 0.462 nan 8.190 nan 0.000 0.462 227 A N 0.983 123.784 122.820 -0.032 0.000 1.933 227 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 227 A C 2.382 179.922 177.584 -0.073 0.000 1.175 227 A CA 1.914 53.920 52.037 -0.051 0.000 0.628 227 A CB -1.513 17.465 19.000 -0.036 0.000 0.814 227 A HN 0.756 nan 8.150 nan 0.000 0.444 228 G N -0.449 108.307 108.800 -0.074 0.000 2.418 228 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.217 228 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.217 228 G C 1.624 176.473 174.900 -0.084 0.000 1.158 228 G CA 1.644 46.701 45.100 -0.072 0.000 0.771 228 G HN 1.057 nan 8.290 nan 0.000 0.545 229 V N -0.435 119.391 119.914 -0.148 0.000 2.871 229 V HA 0.309 4.429 4.120 -0.000 0.000 0.256 229 V C 2.800 178.578 176.094 -0.527 0.000 1.082 229 V CA 1.642 63.763 62.300 -0.298 0.000 1.105 229 V CB -0.404 31.205 31.823 -0.356 0.000 0.713 229 V HN 0.390 nan 8.190 nan 0.000 0.473 230 A N 0.894 123.505 122.820 -0.349 0.000 1.908 230 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 230 A C 2.512 180.042 177.584 -0.090 0.000 1.181 230 A CA 2.437 54.343 52.037 -0.218 0.000 0.627 230 A CB -1.124 17.815 19.000 -0.101 0.000 0.818 230 A HN 1.069 nan 8.150 nan 0.000 0.445 231 A N -1.026 121.751 122.820 -0.071 0.000 1.969 231 A HA 0.098 4.418 4.320 -0.000 0.000 0.218 231 A C 1.948 179.536 177.584 0.007 0.000 1.169 231 A CA 1.460 53.484 52.037 -0.022 0.000 0.635 231 A CB -0.409 18.581 19.000 -0.017 0.000 0.810 231 A HN 0.375 nan 8.150 nan 0.000 0.445 232 L N -1.345 119.888 121.223 0.016 0.000 2.046 232 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 232 L C 2.354 179.241 176.870 0.028 0.000 1.077 232 L CA 1.580 56.469 54.840 0.082 0.000 0.747 232 L CB -1.416 40.741 42.059 0.163 0.000 0.896 232 L HN 0.478 nan 8.230 nan 0.000 0.432 233 Y N -1.607 118.613 120.300 -0.133 0.000 2.293 233 Y HA -0.122 4.428 4.550 0.000 0.000 0.291 233 Y C 2.346 178.136 175.900 -0.184 0.000 1.137 233 Y CA 0.162 58.163 58.100 -0.165 0.000 1.202 233 Y CB -0.553 37.868 38.460 -0.066 0.000 0.990 233 Y HN 0.048 nan 8.280 nan 0.000 0.537 234 L N -0.011 121.234 121.223 0.036 0.000 2.179 234 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 234 L C 2.413 179.250 176.870 -0.055 0.000 1.096 234 L CA 1.427 56.263 54.840 -0.006 0.000 0.779 234 L CB -1.264 40.800 42.059 0.008 0.000 0.922 234 L HN 0.262 nan 8.230 nan 0.000 0.443 235 Q N -0.444 119.303 119.800 -0.089 0.000 2.119 235 Q HA -0.242 4.098 4.340 -0.000 0.000 0.201 235 Q C 2.067 177.943 176.000 -0.207 0.000 0.972 235 Q CA 1.718 57.477 55.803 -0.073 0.000 0.847 235 Q CB 0.072 28.833 28.738 0.039 0.000 0.903 235 Q HN 0.573 nan 8.270 nan 0.000 0.433 236 E N -0.101 119.763 120.200 -0.561 0.000 2.106 236 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 236 E C -0.005 176.470 176.600 -0.209 0.000 0.984 236 E CA 0.751 56.769 56.400 -0.637 0.000 0.806 236 E CB 0.298 29.451 29.700 -0.911 0.000 0.750 236 E HN 0.096 nan 8.360 nan 0.000 0.458 237 N N -0.165 118.446 118.700 -0.148 0.000 2.621 237 N HA 0.116 4.856 4.740 -0.000 0.000 0.271 237 N C -0.843 174.646 175.510 -0.034 0.000 1.181 237 N CA -0.209 52.802 53.050 -0.065 0.000 0.805 237 N CB 0.575 39.024 38.487 -0.063 0.000 1.351 237 N HN 0.097 nan 8.380 nan 0.000 0.539 238 N N 1.007 119.697 118.700 -0.016 0.000 2.289 238 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 238 N C 1.204 176.716 175.510 0.002 0.000 1.016 238 N CA 0.935 53.983 53.050 -0.005 0.000 0.872 238 N CB 0.277 38.766 38.487 0.003 0.000 0.973 238 N HN 0.493 nan 8.380 nan 0.000 0.433 239 G N 0.283 109.084 108.800 0.002 0.000 3.233 239 G HA2 0.113 4.073 3.960 -0.000 0.000 0.227 239 G HA3 0.113 4.073 3.960 -0.000 0.000 0.227 239 G C 0.102 175.008 174.900 0.010 0.000 1.175 239 G CA -0.317 44.786 45.100 0.006 0.000 0.781 239 G HN 0.011 nan 8.290 nan 0.000 0.542 240 L N 3.018 124.248 121.223 0.013 0.000 2.584 240 L HA 0.166 4.505 4.340 -0.000 0.000 0.272 240 L C 1.457 178.345 176.870 0.030 0.000 1.195 240 L CA -0.088 54.766 54.840 0.023 0.000 0.920 240 L CB 0.050 42.131 42.059 0.037 0.000 1.173 240 L HN 0.223 nan 8.230 nan 0.000 0.489 241 T N 2.331 116.903 114.554 0.029 0.000 2.828 241 T HA 0.303 4.653 4.350 -0.000 0.000 0.290 241 T C -1.639 173.088 174.700 0.045 0.000 1.019 241 T CA -1.566 60.554 62.100 0.032 0.000 1.031 241 T CB 0.686 69.568 68.868 0.024 0.000 1.001 241 T HN 0.422 nan 8.240 nan 0.000 0.531 242 P HA -0.114 nan 4.420 nan 0.000 0.216 242 P C 1.821 179.154 177.300 0.056 0.000 1.157 242 P CA 0.902 64.039 63.100 0.063 0.000 0.880 242 P CB -0.046 31.692 31.700 0.064 0.000 0.791 243 L N -0.981 120.268 121.223 0.042 0.000 2.042 243 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 243 L C 2.496 179.392 176.870 0.043 0.000 1.076 243 L CA 1.848 56.711 54.840 0.038 0.000 0.749 243 L CB -0.676 41.399 42.059 0.027 0.000 0.893 243 L HN 0.077 nan 8.230 nan 0.000 0.432 244 Q N -0.814 119.010 119.800 0.041 0.000 2.119 244 Q HA -0.205 4.135 4.340 -0.000 0.000 0.201 244 Q C 2.219 178.256 176.000 0.062 0.000 0.972 244 Q CA 0.961 56.788 55.803 0.040 0.000 0.847 244 Q CB 0.042 28.797 28.738 0.028 0.000 0.903 244 Q HN 0.485 nan 8.270 nan 0.000 0.433 245 L N 0.324 121.595 121.223 0.080 0.000 2.044 245 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 245 L C 1.935 178.887 176.870 0.136 0.000 1.075 245 L CA 1.555 56.471 54.840 0.127 0.000 0.747 245 L CB -0.573 41.553 42.059 0.112 0.000 0.903 245 L HN 0.262 nan 8.230 nan 0.000 0.435 246 T N -0.180 114.432 114.554 0.097 0.000 2.720 246 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 246 T C 1.639 176.393 174.700 0.090 0.000 1.037 246 T CA 1.364 63.516 62.100 0.087 0.000 1.144 246 T CB -0.566 68.341 68.868 0.065 0.000 0.864 246 T HN 0.614 nan 8.240 nan 0.000 0.444 247 G N 0.888 109.734 108.800 0.077 0.000 2.418 247 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 247 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 247 G C 1.484 176.434 174.900 0.083 0.000 1.158 247 G CA 0.512 45.652 45.100 0.067 0.000 0.771 247 G HN 0.388 nan 8.290 nan 0.000 0.545 248 L N 0.281 121.564 121.223 0.101 0.000 2.109 248 L HA 0.244 4.584 4.340 -0.000 0.000 0.207 248 L C 2.704 179.715 176.870 0.237 0.000 1.086 248 L CA 0.996 55.891 54.840 0.092 0.000 0.760 248 L CB -0.311 41.755 42.059 0.012 0.000 0.910 248 L HN 0.170 nan 8.230 nan 0.000 0.437 249 L N -0.612 120.808 121.223 0.329 0.000 2.131 249 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 249 L C 2.377 179.371 176.870 0.208 0.000 1.092 249 L CA 1.211 56.244 54.840 0.322 0.000 0.759 249 L CB -0.637 41.529 42.059 0.179 0.000 0.903 249 L HN 0.430 nan 8.230 nan 0.000 0.435 250 N N -0.261 118.527 118.700 0.148 0.000 2.207 250 N HA -0.137 4.603 4.740 -0.000 0.000 0.182 250 N C 1.968 177.539 175.510 0.102 0.000 1.020 250 N CA 1.679 54.794 53.050 0.109 0.000 0.858 250 N CB 0.198 38.732 38.487 0.079 0.000 0.991 250 N HN 0.332 nan 8.380 nan 0.000 0.427 251 S N -0.093 115.664 115.700 0.095 0.000 2.470 251 S HA 0.162 4.632 4.470 -0.000 0.000 0.225 251 S C 1.678 176.326 174.600 0.081 0.000 1.006 251 S CA 0.021 58.263 58.200 0.070 0.000 0.934 251 S CB 0.095 63.324 63.200 0.048 0.000 0.778 251 S HN 0.227 nan 8.310 nan 0.000 0.517 252 R N 1.440 122.020 120.500 0.134 0.000 2.246 252 R HA 0.377 4.717 4.340 -0.000 0.000 0.199 252 R C 0.931 177.365 176.300 0.222 0.000 0.984 252 R CA 0.526 56.742 56.100 0.194 0.000 1.015 252 R CB -0.380 30.085 30.300 0.274 0.000 0.930 252 R HN 0.499 nan 8.270 nan 0.000 0.475 253 A N 1.617 124.552 122.820 0.191 0.000 2.483 253 A HA 0.164 4.484 4.320 -0.000 0.000 0.238 253 A C 0.170 177.797 177.584 0.070 0.000 1.070 253 A CA -0.050 52.095 52.037 0.180 0.000 0.770 253 A CB 0.359 19.455 19.000 0.159 0.000 1.008 253 A HN 0.153 nan 8.150 nan 0.000 0.497 254 S N 1.517 117.253 115.700 0.059 0.000 2.531 254 S HA 0.217 4.687 4.470 -0.000 0.000 0.279 254 S C -0.002 174.622 174.600 0.040 0.000 1.305 254 S CA -0.131 58.064 58.200 -0.008 0.000 1.058 254 S CB 0.355 63.562 63.200 0.013 0.000 0.899 254 S HN 0.683 nan 8.310 nan 0.000 0.493 255 E N 1.624 121.833 120.200 0.016 0.000 2.191 255 E HA 0.285 4.635 4.350 -0.000 0.000 0.274 255 E C -0.270 176.346 176.600 0.027 0.000 0.948 255 E CA -0.728 55.693 56.400 0.034 0.000 0.802 255 E CB 0.779 30.493 29.700 0.023 0.000 1.137 255 E HN 0.712 nan 8.360 nan 0.000 0.397 256 N N 1.815 120.538 118.700 0.038 0.000 2.740 256 N HA -0.230 4.510 4.740 -0.000 0.000 0.248 256 N C 0.163 175.676 175.510 0.006 0.000 1.062 256 N CA 0.238 53.300 53.050 0.021 0.000 0.704 256 N CB -0.467 38.028 38.487 0.013 0.000 0.968 256 N HN 0.290 nan 8.380 nan 0.000 0.547 257 K N -0.311 120.095 120.400 0.009 0.000 2.348 257 K HA 0.224 4.544 4.320 -0.000 0.000 0.194 257 K C 0.079 176.654 176.600 -0.041 0.000 1.052 257 K CA 0.377 56.661 56.287 -0.004 0.000 1.004 257 K CB 0.953 33.465 32.500 0.020 0.000 0.873 257 K HN 0.088 nan 8.250 nan 0.000 0.523 258 V N 1.900 121.770 119.914 -0.073 0.000 2.481 258 V HA 0.291 4.411 4.120 -0.000 0.000 0.286 258 V C -0.045 175.947 176.094 -0.169 0.000 1.042 258 V CA -0.864 61.325 62.300 -0.185 0.000 0.928 258 V CB 1.454 33.043 31.823 -0.389 0.000 0.986 258 V HN 0.239 nan 8.190 nan 0.000 0.462 259 S N 1.807 117.396 115.700 -0.184 0.000 2.638 259 S HA 0.557 5.027 4.470 -0.000 0.000 0.298 259 S C -0.054 174.443 174.600 -0.172 0.000 1.111 259 S CA -0.345 57.769 58.200 -0.144 0.000 1.027 259 S CB 1.325 64.456 63.200 -0.114 0.000 1.064 259 S HN 0.913 nan 8.310 nan 0.000 0.525 260 D N 0.319 120.641 120.400 -0.129 0.000 2.699 260 D HA -0.154 4.486 4.640 -0.000 0.000 0.239 260 D C 0.992 177.219 176.300 -0.122 0.000 1.136 260 D CA 1.329 55.254 54.000 -0.126 0.000 0.668 260 D CB -1.412 39.315 40.800 -0.123 0.000 1.060 260 D HN 0.834 nan 8.370 nan 0.000 0.429 261 T N -2.927 111.575 114.554 -0.086 0.000 3.023 261 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 261 T C 1.344 176.081 174.700 0.062 0.000 1.093 261 T CA 0.919 63.044 62.100 0.042 0.000 1.129 261 T CB -0.102 68.829 68.868 0.106 0.000 0.899 261 T HN 0.465 nan 8.240 nan 0.000 0.491 262 R N 0.630 121.069 120.500 -0.101 0.000 3.336 262 R HA -0.132 4.208 4.340 -0.000 0.000 0.260 262 R C 1.042 177.236 176.300 -0.177 0.000 1.032 262 R CA 0.308 56.233 56.100 -0.291 0.000 0.693 262 R CB -1.969 27.918 30.300 -0.688 0.000 1.134 262 R HN 0.927 nan 8.270 nan 0.000 0.433 263 G N -1.204 107.573 108.800 -0.038 0.000 2.148 263 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.254 263 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.254 263 G C 0.200 175.174 174.900 0.122 0.000 0.981 263 G CA 0.491 45.613 45.100 0.036 0.000 0.670 263 G HN 0.399 nan 8.290 nan 0.000 0.528 264 T N 1.666 116.325 114.554 0.176 0.000 2.909 264 T HA 0.513 4.863 4.350 -0.000 0.000 0.289 264 T C 0.819 175.624 174.700 0.176 0.000 1.005 264 T CA 0.386 62.603 62.100 0.196 0.000 1.084 264 T CB 1.229 70.278 68.868 0.302 0.000 0.975 264 T HN 0.255 nan 8.240 nan 0.000 0.509 265 T N 3.139 117.759 114.554 0.111 0.000 2.902 265 T HA 0.013 4.363 4.350 -0.000 0.000 0.301 265 T C 0.714 175.527 174.700 0.189 0.000 1.012 265 T CA 0.075 62.241 62.100 0.109 0.000 1.151 265 T CB -0.125 68.781 68.868 0.064 0.000 0.946 265 T HN 0.531 nan 8.240 nan 0.000 0.542 266 N N 3.302 122.106 118.700 0.174 0.000 2.968 266 N HA 0.120 4.860 4.740 -0.000 0.000 0.271 266 N C -0.584 175.034 175.510 0.180 0.000 1.174 266 N CA -0.257 52.917 53.050 0.206 0.000 1.096 266 N CB -0.025 38.532 38.487 0.115 0.000 1.403 266 N HN 0.385 nan 8.380 nan 0.000 0.522 267 K N 2.204 122.752 120.400 0.247 0.000 2.443 267 K HA 0.363 4.683 4.320 -0.000 0.000 0.252 267 K C -1.499 175.256 176.600 0.258 0.000 0.933 267 K CA -0.941 55.461 56.287 0.191 0.000 0.792 267 K CB 2.476 35.057 32.500 0.136 0.000 1.185 267 K HN 0.140 nan 8.250 nan 0.000 0.425 268 L N 3.200 124.546 121.223 0.206 0.000 2.346 268 L HA 0.376 4.716 4.340 -0.000 0.000 0.276 268 L C -0.550 176.444 176.870 0.208 0.000 1.006 268 L CA -0.778 54.193 54.840 0.219 0.000 0.817 268 L CB 1.468 43.632 42.059 0.175 0.000 1.272 268 L HN 0.633 nan 8.230 nan 0.000 0.421 269 L N 4.536 125.875 121.223 0.192 0.000 2.640 269 L HA -0.042 4.298 4.340 -0.000 0.000 0.280 269 L C -1.383 175.645 176.870 0.263 0.000 1.229 269 L CA 0.767 55.716 54.840 0.181 0.000 0.919 269 L CB 0.054 42.181 42.059 0.114 0.000 1.168 269 L HN 0.760 nan 8.230 nan 0.000 0.496 270 Y N 2.869 123.253 120.300 0.139 0.000 2.406 270 Y HA 0.179 4.729 4.550 0.000 0.000 0.340 270 Y C 0.723 176.757 175.900 0.224 0.000 0.975 270 Y CA -0.514 57.686 58.100 0.167 0.000 1.056 270 Y CB 1.996 40.552 38.460 0.159 0.000 1.210 270 Y HN 0.609 nan 8.280 nan 0.000 0.448 271 S N 3.826 119.370 115.700 -0.261 0.000 2.524 271 S HA 0.289 4.759 4.470 -0.000 0.000 0.215 271 S C -0.284 174.313 174.600 -0.005 0.000 0.986 271 S CA -0.002 58.175 58.200 -0.039 0.000 0.911 271 S CB 0.072 63.310 63.200 0.062 0.000 0.805 271 S HN 0.389 nan 8.310 nan 0.000 0.501 272 L N 1.458 122.449 121.223 -0.386 0.000 2.332 272 L HA 0.741 5.081 4.340 -0.000 0.000 0.269 272 L C 0.295 177.217 176.870 0.086 0.000 1.016 272 L CA -0.568 54.190 54.840 -0.136 0.000 0.809 272 L CB 1.110 43.030 42.059 -0.232 0.000 1.280 272 L HN 0.133 nan 8.230 nan 0.000 0.447 273 A N 1.184 124.077 122.820 0.122 0.000 2.807 273 A HA 0.485 4.805 4.320 -0.000 0.000 0.307 273 A C -0.788 176.892 177.584 0.160 0.000 1.532 273 A CA -0.210 51.886 52.037 0.099 0.000 1.215 273 A CB -0.953 18.090 19.000 0.072 0.000 1.127 273 A HN 0.629 nan 8.150 nan 0.000 0.543 274 D N 0.213 120.764 120.400 0.252 0.000 2.596 274 D HA 0.478 5.118 4.640 -0.000 0.000 0.234 274 D C -0.990 175.386 176.300 0.128 0.000 1.181 274 D CA -0.232 53.883 54.000 0.192 0.000 0.856 274 D CB 2.187 43.129 40.800 0.237 0.000 1.498 274 D HN 0.294 nan 8.370 nan 0.000 0.446 275 S N -0.861 114.871 115.700 0.052 0.000 2.536 275 S HA 0.679 5.149 4.470 -0.000 0.000 0.298 275 S C 0.502 175.097 174.600 -0.009 0.000 1.083 275 S CA 0.625 58.840 58.200 0.026 0.000 0.995 275 S CB 1.379 64.592 63.200 0.022 0.000 1.058 275 S HN 0.788 nan 8.310 nan 0.000 0.488 276 G N 2.118 110.910 108.800 -0.014 0.000 2.609 276 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.288 276 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.288 276 G C 1.104 175.966 174.900 -0.063 0.000 1.211 276 G CA 0.675 45.761 45.100 -0.024 0.000 0.963 276 G HN 1.791 nan 8.290 nan 0.000 0.541 277 c N -0.671 117.892 118.600 -0.061 0.000 3.243 277 c HA 0.738 5.308 4.570 -0.000 0.000 0.286 277 c C 1.730 175.770 174.090 -0.084 0.000 1.373 277 c CA 0.756 57.034 56.329 -0.085 0.000 1.749 277 c CB 0.219 42.700 42.510 -0.049 0.000 2.313 277 c HN 0.705 nan 8.230 nan 0.000 0.644 278 E N 3.618 123.780 120.200 -0.064 0.000 2.063 278 E HA -0.192 4.158 4.350 -0.000 0.000 0.221 278 E C -0.260 176.330 176.600 -0.016 0.000 1.052 278 E CA 3.204 59.588 56.400 -0.026 0.000 0.891 278 E CB -0.921 28.778 29.700 -0.002 0.000 0.792 278 E HN 0.536 nan 8.360 nan 0.000 0.482 279 P HA -0.119 nan 4.420 nan 0.000 0.218 279 P C -0.291 177.020 177.300 0.018 0.000 1.146 279 P CA 1.611 64.728 63.100 0.029 0.000 0.813 279 P CB 0.126 31.875 31.700 0.082 0.000 0.778 280 D N -1.187 119.209 120.400 -0.007 0.000 2.527 280 D HA 0.161 4.801 4.640 -0.000 0.000 0.242 280 D C -0.622 175.669 176.300 -0.015 0.000 1.285 280 D CA -0.509 53.490 54.000 -0.001 0.000 0.886 280 D CB -0.369 40.439 40.800 0.014 0.000 1.402 280 D HN -0.101 nan 8.370 nan 0.000 0.528 281 c N 0.000 118.593 118.600 -0.012 0.000 2.653 281 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 281 c CA 0.000 56.320 56.329 -0.014 0.000 1.963 281 c CB 0.000 42.503 42.510 -0.011 0.000 2.134 281 c HN 0.000 nan 8.230 nan 0.000 0.568